Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.com Output=Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-29739.inp" -scrdir="/tmp/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /opt/g09_D01/g09/l1.exe PID= 29741. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Dec-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. %chk=Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk ---------------------------------------------------------------------- # wB97XD/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, so lvent=methanol) ---------------------------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=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=2,16=1,25=1,30=1,70=2101,71=1,72=3,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=3,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.98668 7.91863 6.65772 F -2.05177 10.78905 2.83724 F 2.37236 9.5436 -0.03424 O 1.07639 8.40195 4.42213 N 1.12284 11.14081 5.09974 N 2.10776 10.8723 5.98548 N 2.77224 12.45647 4.5111 N -0.50054 7.3585 6.48151 N 3.77468 4.29374 12.00677 C 3.06853 11.68621 5.59129 C 1.54227 12.07951 4.22835 C -0.10988 10.39097 5.12725 C -0.06847 9.16751 4.17014 C -1.35833 8.30176 4.35632 C -1.34793 7.08241 3.42347 C -1.48581 7.84803 5.78668 C -2.20364 7.24022 8.02992 C -0.88344 7.01545 7.76129 C 2.99108 4.75929 11.29064 C 0.1153 6.44492 8.6841 C -0.09996 6.43154 10.06647 C 0.83724 5.87803 10.9237 C 2.01676 5.33354 10.4051 C 2.24705 5.35289 9.02604 C 1.30149 5.9052 8.17625 C 0.03784 9.66127 2.73001 C 1.16511 9.36015 1.96849 C 1.2781 9.84802 0.6763 C 0.30095 10.64039 0.09575 C -0.82911 10.94836 0.84478 C -0.93964 10.45776 2.13415 H 4.01745 11.73108 6.10566 H 0.92436 12.44825 3.42189 H 0.97594 8.01768 5.30802 H -2.22224 8.92736 4.11807 H -2.7512 7.02543 8.93521 H -0.99809 6.87564 10.48261 H 0.66725 5.87288 11.99437 H 3.16414 4.93397 8.62763 H 1.47428 5.91853 7.10654 H 1.95248 8.75574 2.39828 H 0.427 11.00597 -0.91608 H -1.62517 11.56374 0.44267 H -0.941 11.04878 4.86713 H -0.23686 10.05339 6.15674 H -0.45396 6.48294 3.60539 H -2.23125 6.46178 3.59314 H -1.3453 7.40135 2.37872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7368 estimate D2E/DX2 ! ! R2 R(1,17) 1.7194 estimate D2E/DX2 ! ! R3 R(2,31) 1.3568 estimate D2E/DX2 ! ! R4 R(3,28) 1.3398 estimate D2E/DX2 ! ! R5 R(4,13) 1.4001 estimate D2E/DX2 ! ! R6 R(4,34) 0.9709 estimate D2E/DX2 ! ! R7 R(5,6) 1.3515 estimate D2E/DX2 ! ! R8 R(5,11) 1.3477 estimate D2E/DX2 ! ! R9 R(5,12) 1.4431 estimate D2E/DX2 ! ! R10 R(6,10) 1.3194 estimate D2E/DX2 ! ! R11 R(7,10) 1.3594 estimate D2E/DX2 ! ! R12 R(7,11) 1.3171 estimate D2E/DX2 ! ! R13 R(8,16) 1.3012 estimate D2E/DX2 ! ! R14 R(8,18) 1.3792 estimate D2E/DX2 ! ! R15 R(9,19) 1.1591 estimate D2E/DX2 ! ! R16 R(10,32) 1.0803 estimate D2E/DX2 ! ! R17 R(11,33) 1.0808 estimate D2E/DX2 ! ! R18 R(12,13) 1.5539 estimate D2E/DX2 ! ! R19 R(12,44) 1.0914 estimate D2E/DX2 ! ! R20 R(12,45) 1.0908 estimate D2E/DX2 ! ! R21 R(13,14) 1.5646 estimate D2E/DX2 ! ! R22 R(13,26) 1.5261 estimate D2E/DX2 ! ! R23 R(14,15) 1.5353 estimate D2E/DX2 ! ! R24 R(14,16) 1.506 estimate D2E/DX2 ! ! R25 R(14,35) 1.0929 estimate D2E/DX2 ! ! R26 R(15,46) 1.0916 estimate D2E/DX2 ! ! R27 R(15,47) 1.0928 estimate D2E/DX2 ! ! R28 R(15,48) 1.0924 estimate D2E/DX2 ! ! R29 R(17,18) 1.3659 estimate D2E/DX2 ! ! R30 R(17,36) 1.0796 estimate D2E/DX2 ! ! R31 R(18,20) 1.4746 estimate D2E/DX2 ! ! R32 R(19,23) 1.4364 estimate D2E/DX2 ! ! R33 R(20,21) 1.3991 estimate D2E/DX2 ! ! R34 R(20,25) 1.3987 estimate D2E/DX2 ! ! R35 R(21,22) 1.3855 estimate D2E/DX2 ! ! R36 R(21,37) 1.0849 estimate D2E/DX2 ! ! R37 R(22,23) 1.3988 estimate D2E/DX2 ! ! R38 R(22,38) 1.0841 estimate D2E/DX2 ! ! R39 R(23,24) 1.3983 estimate D2E/DX2 ! ! R40 R(24,25) 1.3861 estimate D2E/DX2 ! ! R41 R(24,39) 1.0841 estimate D2E/DX2 ! ! R42 R(25,40) 1.0837 estimate D2E/DX2 ! ! R43 R(26,27) 1.3933 estimate D2E/DX2 ! ! R44 R(26,31) 1.3946 estimate D2E/DX2 ! ! R45 R(27,28) 1.3858 estimate D2E/DX2 ! ! R46 R(27,41) 1.0817 estimate D2E/DX2 ! ! R47 R(28,29) 1.3855 estimate D2E/DX2 ! ! R48 R(29,30) 1.3903 estimate D2E/DX2 ! ! R49 R(29,42) 1.0832 estimate D2E/DX2 ! ! R50 R(30,31) 1.384 estimate D2E/DX2 ! ! R51 R(30,43) 1.0836 estimate D2E/DX2 ! ! A1 A(16,1,17) 89.4645 estimate D2E/DX2 ! ! A2 A(13,4,34) 107.2201 estimate D2E/DX2 ! ! A3 A(6,5,11) 109.5914 estimate D2E/DX2 ! ! A4 A(6,5,12) 120.4482 estimate D2E/DX2 ! ! A5 A(11,5,12) 129.7961 estimate D2E/DX2 ! ! A6 A(5,6,10) 102.2569 estimate D2E/DX2 ! ! A7 A(10,7,11) 102.2364 estimate D2E/DX2 ! ! A8 A(16,8,18) 112.2628 estimate D2E/DX2 ! ! A9 A(6,10,7) 115.3548 estimate D2E/DX2 ! ! A10 A(6,10,32) 121.533 estimate D2E/DX2 ! ! A11 A(7,10,32) 123.1109 estimate D2E/DX2 ! ! A12 A(5,11,7) 110.5575 estimate D2E/DX2 ! ! A13 A(5,11,33) 122.8294 estimate D2E/DX2 ! ! A14 A(7,11,33) 126.613 estimate D2E/DX2 ! ! A15 A(5,12,13) 111.9992 estimate D2E/DX2 ! ! A16 A(5,12,44) 109.4375 estimate D2E/DX2 ! ! A17 A(5,12,45) 106.154 estimate D2E/DX2 ! ! A18 A(13,12,44) 110.3674 estimate D2E/DX2 ! ! A19 A(13,12,45) 109.9218 estimate D2E/DX2 ! ! A20 A(44,12,45) 108.8337 estimate D2E/DX2 ! ! A21 A(4,13,12) 109.9649 estimate D2E/DX2 ! ! A22 A(4,13,14) 110.4957 estimate D2E/DX2 ! ! A23 A(4,13,26) 106.845 estimate D2E/DX2 ! ! A24 A(12,13,14) 109.9018 estimate D2E/DX2 ! ! A25 A(12,13,26) 109.1685 estimate D2E/DX2 ! ! A26 A(14,13,26) 110.4108 estimate D2E/DX2 ! ! A27 A(13,14,15) 111.1976 estimate D2E/DX2 ! ! A28 A(13,14,16) 110.4579 estimate D2E/DX2 ! ! A29 A(13,14,35) 107.9974 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.7782 estimate D2E/DX2 ! ! A31 A(15,14,35) 109.118 estimate D2E/DX2 ! ! A32 A(16,14,35) 108.2154 estimate D2E/DX2 ! ! A33 A(14,15,46) 109.9032 estimate D2E/DX2 ! ! A34 A(14,15,47) 110.563 estimate D2E/DX2 ! ! A35 A(14,15,48) 110.442 estimate D2E/DX2 ! ! A36 A(46,15,47) 108.9169 estimate D2E/DX2 ! ! A37 A(46,15,48) 108.5276 estimate D2E/DX2 ! ! A38 A(47,15,48) 108.4366 estimate D2E/DX2 ! ! A39 A(1,16,8) 113.6931 estimate D2E/DX2 ! ! A40 A(1,16,14) 122.4963 estimate D2E/DX2 ! ! A41 A(8,16,14) 123.8075 estimate D2E/DX2 ! ! A42 A(1,17,18) 110.3747 estimate D2E/DX2 ! ! A43 A(1,17,36) 121.1139 estimate D2E/DX2 ! ! A44 A(18,17,36) 128.4926 estimate D2E/DX2 ! ! A45 A(8,18,17) 114.199 estimate D2E/DX2 ! ! A46 A(8,18,20) 119.2681 estimate D2E/DX2 ! ! A47 A(17,18,20) 126.5282 estimate D2E/DX2 ! ! A48 A(18,20,21) 121.1856 estimate D2E/DX2 ! ! A49 A(18,20,25) 119.7661 estimate D2E/DX2 ! ! A50 A(21,20,25) 119.0483 estimate D2E/DX2 ! ! A51 A(20,21,22) 120.7361 estimate D2E/DX2 ! ! A52 A(20,21,37) 120.1611 estimate D2E/DX2 ! ! A53 A(22,21,37) 119.0904 estimate D2E/DX2 ! ! A54 A(21,22,23) 119.7696 estimate D2E/DX2 ! ! A55 A(21,22,38) 120.4577 estimate D2E/DX2 ! ! A56 A(23,22,38) 119.7699 estimate D2E/DX2 ! ! A57 A(19,23,22) 119.9356 estimate D2E/DX2 ! ! A58 A(19,23,24) 120.1219 estimate D2E/DX2 ! ! A59 A(22,23,24) 119.9422 estimate D2E/DX2 ! ! A60 A(23,24,25) 119.8556 estimate D2E/DX2 ! ! A61 A(23,24,39) 119.7633 estimate D2E/DX2 ! ! A62 A(25,24,39) 120.381 estimate D2E/DX2 ! ! A63 A(20,25,24) 120.6435 estimate D2E/DX2 ! ! A64 A(20,25,40) 119.2688 estimate D2E/DX2 ! ! A65 A(24,25,40) 120.0871 estimate D2E/DX2 ! ! A66 A(13,26,27) 120.1449 estimate D2E/DX2 ! ! A67 A(13,26,31) 122.6252 estimate D2E/DX2 ! ! A68 A(27,26,31) 117.1923 estimate D2E/DX2 ! ! A69 A(26,27,28) 119.9672 estimate D2E/DX2 ! ! A70 A(26,27,41) 119.5067 estimate D2E/DX2 ! ! A71 A(28,27,41) 120.5215 estimate D2E/DX2 ! ! A72 A(3,28,27) 118.7584 estimate D2E/DX2 ! ! A73 A(3,28,29) 118.9301 estimate D2E/DX2 ! ! A74 A(27,28,29) 122.3114 estimate D2E/DX2 ! ! A75 A(28,29,30) 118.3055 estimate D2E/DX2 ! ! A76 A(28,29,42) 120.1547 estimate D2E/DX2 ! ! A77 A(30,29,42) 121.5397 estimate D2E/DX2 ! ! A78 A(29,30,31) 119.2305 estimate D2E/DX2 ! ! A79 A(29,30,43) 121.5349 estimate D2E/DX2 ! ! A80 A(31,30,43) 119.2346 estimate D2E/DX2 ! ! A81 A(2,31,26) 119.5088 estimate D2E/DX2 ! ! A82 A(2,31,30) 117.4953 estimate D2E/DX2 ! ! A83 A(26,31,30) 122.9929 estimate D2E/DX2 ! ! A84 L(9,19,23,38,-1) 179.8883 estimate D2E/DX2 ! ! A85 L(9,19,23,38,-2) 180.1833 estimate D2E/DX2 ! ! D1 D(17,1,16,8) -0.0749 estimate D2E/DX2 ! ! D2 D(17,1,16,14) 179.3093 estimate D2E/DX2 ! ! D3 D(16,1,17,18) 0.4966 estimate D2E/DX2 ! ! D4 D(16,1,17,36) -178.0535 estimate D2E/DX2 ! ! D5 D(34,4,13,12) 66.7602 estimate D2E/DX2 ! ! D6 D(34,4,13,14) -54.7361 estimate D2E/DX2 ! ! D7 D(34,4,13,26) -174.8808 estimate D2E/DX2 ! ! D8 D(11,5,6,10) 0.4676 estimate D2E/DX2 ! ! D9 D(12,5,6,10) 176.2479 estimate D2E/DX2 ! ! D10 D(6,5,11,7) -0.5952 estimate D2E/DX2 ! ! D11 D(6,5,11,33) 179.4925 estimate D2E/DX2 ! ! D12 D(12,5,11,7) -175.8594 estimate D2E/DX2 ! ! D13 D(12,5,11,33) 4.2283 estimate D2E/DX2 ! ! D14 D(6,5,12,13) -92.7233 estimate D2E/DX2 ! ! D15 D(6,5,12,44) 144.5502 estimate D2E/DX2 ! ! D16 D(6,5,12,45) 27.2519 estimate D2E/DX2 ! ! D17 D(11,5,12,13) 82.1002 estimate D2E/DX2 ! ! D18 D(11,5,12,44) -40.6263 estimate D2E/DX2 ! ! D19 D(11,5,12,45) -157.9246 estimate D2E/DX2 ! ! D20 D(5,6,10,7) -0.2092 estimate D2E/DX2 ! ! D21 D(5,6,10,32) 179.3926 estimate D2E/DX2 ! ! D22 D(11,7,10,6) -0.1311 estimate D2E/DX2 ! ! D23 D(11,7,10,32) -179.7259 estimate D2E/DX2 ! ! D24 D(10,7,11,5) 0.4285 estimate D2E/DX2 ! ! D25 D(10,7,11,33) -179.6633 estimate D2E/DX2 ! ! D26 D(18,8,16,1) -0.37 estimate D2E/DX2 ! ! D27 D(18,8,16,14) -179.745 estimate D2E/DX2 ! ! D28 D(16,8,18,17) 0.7765 estimate D2E/DX2 ! ! D29 D(16,8,18,20) -179.9639 estimate D2E/DX2 ! ! D30 D(5,12,13,4) 51.8066 estimate D2E/DX2 ! ! D31 D(5,12,13,14) 173.657 estimate D2E/DX2 ! ! D32 D(5,12,13,26) -65.11 estimate D2E/DX2 ! ! D33 D(44,12,13,4) 174.0039 estimate D2E/DX2 ! ! D34 D(44,12,13,14) -64.1457 estimate D2E/DX2 ! ! D35 D(44,12,13,26) 57.0873 estimate D2E/DX2 ! ! D36 D(45,12,13,4) -65.9419 estimate D2E/DX2 ! ! D37 D(45,12,13,14) 55.9085 estimate D2E/DX2 ! ! D38 D(45,12,13,26) 177.1415 estimate D2E/DX2 ! ! D39 D(4,13,14,15) -58.443 estimate D2E/DX2 ! ! D40 D(4,13,14,16) 63.7009 estimate D2E/DX2 ! ! D41 D(4,13,14,35) -178.1356 estimate D2E/DX2 ! ! D42 D(12,13,14,15) -179.9766 estimate D2E/DX2 ! ! D43 D(12,13,14,16) -57.8327 estimate D2E/DX2 ! ! D44 D(12,13,14,35) 60.3308 estimate D2E/DX2 ! ! D45 D(26,13,14,15) 59.5386 estimate D2E/DX2 ! ! D46 D(26,13,14,16) -178.3176 estimate D2E/DX2 ! ! D47 D(26,13,14,35) -60.1541 estimate D2E/DX2 ! ! D48 D(4,13,26,27) -2.4554 estimate D2E/DX2 ! ! D49 D(4,13,26,31) 179.8369 estimate D2E/DX2 ! ! D50 D(12,13,26,27) 116.4224 estimate D2E/DX2 ! ! D51 D(12,13,26,31) -61.2853 estimate D2E/DX2 ! ! D52 D(14,13,26,27) -122.6546 estimate D2E/DX2 ! ! D53 D(14,13,26,31) 59.6377 estimate D2E/DX2 ! ! D54 D(13,14,15,46) 57.2282 estimate D2E/DX2 ! ! D55 D(13,14,15,47) 177.4982 estimate D2E/DX2 ! ! D56 D(13,14,15,48) -62.4817 estimate D2E/DX2 ! ! D57 D(16,14,15,46) -65.3089 estimate D2E/DX2 ! ! D58 D(16,14,15,47) 54.9612 estimate D2E/DX2 ! ! D59 D(16,14,15,48) 174.9812 estimate D2E/DX2 ! ! D60 D(35,14,15,46) 176.2521 estimate D2E/DX2 ! ! D61 D(35,14,15,47) -63.4779 estimate D2E/DX2 ! ! D62 D(35,14,15,48) 56.5422 estimate D2E/DX2 ! ! D63 D(13,14,16,1) 135.3158 estimate D2E/DX2 ! ! D64 D(13,14,16,8) -45.3628 estimate D2E/DX2 ! ! D65 D(15,14,16,1) -101.7098 estimate D2E/DX2 ! ! D66 D(15,14,16,8) 77.6116 estimate D2E/DX2 ! ! D67 D(35,14,16,1) 17.2858 estimate D2E/DX2 ! ! D68 D(35,14,16,8) -163.3928 estimate D2E/DX2 ! ! D69 D(1,17,18,8) -0.8166 estimate D2E/DX2 ! ! D70 D(1,17,18,20) 179.9873 estimate D2E/DX2 ! ! D71 D(36,17,18,8) 177.5973 estimate D2E/DX2 ! ! D72 D(36,17,18,20) -1.5988 estimate D2E/DX2 ! ! D73 D(8,18,20,21) 161.7576 estimate D2E/DX2 ! ! D74 D(8,18,20,25) -18.2597 estimate D2E/DX2 ! ! D75 D(17,18,20,21) -19.0829 estimate D2E/DX2 ! ! D76 D(17,18,20,25) 160.8998 estimate D2E/DX2 ! ! D77 D(18,20,21,22) 179.1869 estimate D2E/DX2 ! ! D78 D(18,20,21,37) -2.1039 estimate D2E/DX2 ! ! D79 D(25,20,21,22) -0.7959 estimate D2E/DX2 ! ! D80 D(25,20,21,37) 177.9132 estimate D2E/DX2 ! ! D81 D(18,20,25,24) -179.389 estimate D2E/DX2 ! ! D82 D(18,20,25,40) 0.3439 estimate D2E/DX2 ! ! D83 D(21,20,25,24) 0.5941 estimate D2E/DX2 ! ! D84 D(21,20,25,40) -179.673 estimate D2E/DX2 ! ! D85 D(20,21,22,23) 0.4188 estimate D2E/DX2 ! ! D86 D(20,21,22,38) 179.8066 estimate D2E/DX2 ! ! D87 D(37,21,22,23) -178.304 estimate D2E/DX2 ! ! D88 D(37,21,22,38) 1.0837 estimate D2E/DX2 ! ! D89 D(21,22,23,19) 179.9733 estimate D2E/DX2 ! ! D90 D(21,22,23,24) 0.1676 estimate D2E/DX2 ! ! D91 D(38,22,23,19) 0.5813 estimate D2E/DX2 ! ! D92 D(38,22,23,24) -179.2244 estimate D2E/DX2 ! ! D93 D(19,23,24,25) 179.8283 estimate D2E/DX2 ! ! D94 D(19,23,24,39) -0.071 estimate D2E/DX2 ! ! D95 D(22,23,24,25) -0.3664 estimate D2E/DX2 ! ! D96 D(22,23,24,39) 179.7344 estimate D2E/DX2 ! ! D97 D(23,24,25,20) -0.019 estimate D2E/DX2 ! ! D98 D(23,24,25,40) -179.7497 estimate D2E/DX2 ! ! D99 D(39,24,25,20) 179.8796 estimate D2E/DX2 ! ! D100 D(39,24,25,40) 0.1489 estimate D2E/DX2 ! ! D101 D(13,26,27,28) -177.835 estimate D2E/DX2 ! ! D102 D(13,26,27,41) 1.3836 estimate D2E/DX2 ! ! D103 D(31,26,27,28) -0.0055 estimate D2E/DX2 ! ! D104 D(31,26,27,41) 179.2132 estimate D2E/DX2 ! ! D105 D(13,26,31,2) -1.685 estimate D2E/DX2 ! ! D106 D(13,26,31,30) 177.6732 estimate D2E/DX2 ! ! D107 D(27,26,31,2) -179.4564 estimate D2E/DX2 ! ! D108 D(27,26,31,30) -0.0983 estimate D2E/DX2 ! ! D109 D(26,27,28,3) 179.9959 estimate D2E/DX2 ! ! D110 D(26,27,28,29) 0.1097 estimate D2E/DX2 ! ! D111 D(41,27,28,3) 0.7852 estimate D2E/DX2 ! ! D112 D(41,27,28,29) -179.1009 estimate D2E/DX2 ! ! D113 D(3,28,29,30) -179.9954 estimate D2E/DX2 ! ! D114 D(3,28,29,42) -0.1119 estimate D2E/DX2 ! ! D115 D(27,28,29,30) -0.1094 estimate D2E/DX2 ! ! D116 D(27,28,29,42) 179.7741 estimate D2E/DX2 ! ! D117 D(28,29,30,31) 0.0062 estimate D2E/DX2 ! ! D118 D(28,29,30,43) 179.9896 estimate D2E/DX2 ! ! D119 D(42,29,30,31) -179.8756 estimate D2E/DX2 ! ! D120 D(42,29,30,43) 0.1078 estimate D2E/DX2 ! ! D121 D(29,30,31,2) 179.469 estimate D2E/DX2 ! ! D122 D(29,30,31,26) 0.0987 estimate D2E/DX2 ! ! D123 D(43,30,31,2) -0.5148 estimate D2E/DX2 ! ! D124 D(43,30,31,26) -179.885 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.986681 7.918630 6.657718 2 9 0 -2.051766 10.789049 2.837238 3 9 0 2.372357 9.543602 -0.034237 4 8 0 1.076394 8.401949 4.422133 5 7 0 1.122841 11.140815 5.099742 6 7 0 2.107756 10.872295 5.985475 7 7 0 2.772242 12.456473 4.511103 8 7 0 -0.500541 7.358497 6.481505 9 7 0 3.774680 4.293739 12.006769 10 6 0 3.068526 11.686205 5.591288 11 6 0 1.542270 12.079513 4.228348 12 6 0 -0.109883 10.390973 5.127253 13 6 0 -0.068473 9.167511 4.170142 14 6 0 -1.358325 8.301756 4.356324 15 6 0 -1.347927 7.082411 3.423471 16 6 0 -1.485809 7.848027 5.786684 17 6 0 -2.203641 7.240220 8.029919 18 6 0 -0.883435 7.015446 7.761287 19 6 0 2.991083 4.759291 11.290640 20 6 0 0.115298 6.444922 8.684101 21 6 0 -0.099955 6.431538 10.066465 22 6 0 0.837237 5.878034 10.923702 23 6 0 2.016759 5.333535 10.405104 24 6 0 2.247049 5.352893 9.026041 25 6 0 1.301490 5.905201 8.176250 26 6 0 0.037836 9.661275 2.730010 27 6 0 1.165111 9.360154 1.968486 28 6 0 1.278101 9.848019 0.676303 29 6 0 0.300947 10.640395 0.095749 30 6 0 -0.829108 10.948358 0.844784 31 6 0 -0.939638 10.457756 2.134154 32 1 0 4.017447 11.731083 6.105662 33 1 0 0.924364 12.448251 3.421890 34 1 0 0.975941 8.017683 5.308025 35 1 0 -2.222237 8.927363 4.118070 36 1 0 -2.751200 7.025430 8.935208 37 1 0 -0.998089 6.875644 10.482606 38 1 0 0.667253 5.872883 11.994368 39 1 0 3.164142 4.933972 8.627633 40 1 0 1.474281 5.918527 7.106544 41 1 0 1.952479 8.755740 2.398280 42 1 0 0.427000 11.005968 -0.916075 43 1 0 -1.625165 11.563741 0.442672 44 1 0 -0.941003 11.048780 4.867126 45 1 0 -0.236858 10.053389 6.156745 46 1 0 -0.453964 6.482942 3.605393 47 1 0 -2.231248 6.461783 3.593141 48 1 0 -1.345301 7.401346 2.378720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.869234 0.000000 3 F 8.725943 5.419352 0.000000 4 O 4.662619 4.242113 4.779344 0.000000 5 N 5.449581 3.914178 5.519975 2.821825 0.000000 6 N 5.927001 5.217274 6.170281 3.100057 1.351549 7 N 7.639710 5.371516 5.413395 4.395791 2.190428 8 N 2.554543 5.239816 7.448699 2.795806 4.341724 9 N 9.352443 12.657678 13.210352 9.037967 10.080760 10 C 7.210924 5.882777 6.059862 4.015202 2.079605 11 C 6.612578 4.064182 5.028869 3.712017 1.347740 12 C 4.090326 3.028786 5.789692 2.420881 1.443131 13 C 4.032825 2.887814 4.876054 1.400109 2.485420 14 C 2.845126 2.995849 5.893827 2.437668 3.843060 15 C 3.720905 3.818144 5.643910 2.935275 5.038375 16 C 1.736750 4.203469 7.186344 2.955286 4.256688 17 C 1.719397 6.291358 9.553844 5.012421 5.904749 18 C 2.541112 6.312791 8.818274 4.112575 5.303549 19 C 8.196283 11.543323 12.309561 8.006958 9.085229 20 C 3.987520 7.599567 9.523946 4.787278 5.992844 21 C 4.707885 8.663671 10.854559 6.093012 6.952759 22 C 6.081529 9.892184 11.656303 6.978377 7.854740 23 C 6.764616 10.177825 11.261925 6.789359 7.916467 24 C 6.291573 9.291549 9.983305 5.644745 7.083764 25 C 4.974761 7.975045 9.044159 4.514179 6.075234 26 C 5.254656 2.376933 3.620069 2.351124 2.996983 27 C 6.426839 3.625571 2.345633 2.635605 3.602403 28 C 7.595277 4.079607 1.339751 4.020329 4.611100 29 C 7.827895 3.615677 2.347465 4.932500 5.095672 30 C 6.901056 2.343106 3.604913 4.786707 4.685276 31 C 5.576753 1.356802 4.062869 3.677713 3.676289 32 H 7.993583 6.957397 6.722332 4.750494 3.120743 33 H 6.803258 3.457184 4.741148 4.170870 2.136345 34 H 4.187345 4.790852 5.728714 0.970853 3.133515 35 H 2.837557 2.266157 6.223480 3.354025 4.129479 36 H 2.457686 7.199950 10.632167 6.075617 6.830475 37 H 4.435323 8.653128 11.361421 6.585015 7.187855 38 H 6.783520 10.743127 12.691292 7.993892 8.688759 39 H 7.114870 9.747630 9.843963 5.837104 7.425485 40 H 4.909383 7.374413 8.058440 3.678554 5.605627 41 H 6.575627 4.512317 2.591170 2.233534 3.697943 42 H 8.862687 4.503187 2.588545 5.974872 6.057428 43 H 7.332623 2.552662 4.504285 5.755993 5.423901 44 H 4.145945 2.328454 6.104693 3.357622 2.078950 45 H 3.517058 3.854116 6.737666 2.731440 2.036795 46 H 4.218121 4.656779 5.531965 2.586822 5.139569 47 H 3.476308 4.396457 6.621832 3.923260 5.950891 48 H 4.612107 3.490826 4.922662 3.322853 5.242072 6 7 8 9 10 6 N 0.000000 7 N 2.263832 0.000000 8 N 4.404093 6.370475 0.000000 9 N 9.072597 11.127449 7.628814 0.000000 10 C 1.319436 1.359374 5.679770 9.813542 0.000000 11 C 2.205594 1.317149 5.615851 11.229682 2.083688 12 C 2.426137 3.598969 3.344028 9.979671 3.463414 13 C 3.307219 4.359265 2.966751 9.996810 4.266642 14 C 4.612540 5.860650 2.478291 10.046952 5.707595 15 C 5.733134 6.858519 3.185256 10.377418 6.737908 16 C 4.701002 6.402802 1.301218 8.887922 5.959174 17 C 5.996654 8.021893 2.304805 7.761276 7.315015 18 C 5.193844 7.316587 1.379179 6.865118 6.491755 19 C 8.142104 10.259465 6.486531 1.159139 8.970549 20 C 5.554647 7.785371 2.462784 5.390620 6.764473 21 C 6.422522 8.683974 3.724468 4.831952 7.594604 22 C 7.137433 9.388372 4.869757 3.508788 8.194397 23 C 7.086555 9.276112 5.082509 2.595533 8.039618 24 C 6.303034 8.433347 4.248101 3.512863 7.251427 25 C 5.488313 7.649548 2.869067 4.835944 6.574531 26 C 4.043413 4.296790 4.434676 11.350449 4.633825 27 C 4.394468 4.316823 5.210410 11.543203 4.707249 28 C 5.470354 4.872595 6.562138 12.863219 5.544513 29 C 6.164999 5.375945 7.224342 13.936257 6.241327 30 C 5.920951 5.355934 6.690866 13.786542 6.185893 31 C 4.928603 4.839712 5.357021 12.557405 5.433805 32 H 2.097351 2.149266 6.298649 9.497162 1.080299 33 H 3.233577 2.145019 6.107143 12.178691 3.143952 34 H 3.144639 4.854342 1.997894 8.159281 4.232872 35 H 5.100863 6.128125 3.318343 10.939152 6.146036 36 H 6.863581 8.920613 3.346201 7.712570 8.171526 37 H 6.770796 9.001105 4.060728 5.636367 7.975202 38 H 7.948331 10.186947 5.827731 3.485678 8.975537 39 H 6.584879 8.584138 4.890203 3.493024 7.404133 40 H 5.118389 7.153024 2.522719 5.651900 6.172822 41 H 4.167959 4.339523 4.964103 10.749555 4.475320 42 H 7.104520 6.087560 8.299914 14.941917 7.055930 43 H 6.718293 6.056921 7.444217 14.688077 6.968069 44 H 3.252197 3.987047 4.051964 10.901502 4.123960 45 H 2.489409 4.187796 2.727167 9.137220 3.729798 46 H 5.611918 6.849218 3.006790 9.656975 6.589815 47 H 6.633463 7.862180 3.484550 10.562231 7.705503 48 H 6.081100 6.859703 4.189069 11.338904 6.939919 11 12 13 14 15 11 C 0.000000 12 C 2.527609 0.000000 13 C 3.328308 1.553910 0.000000 14 C 4.764586 2.552992 1.564581 0.000000 15 C 5.828558 3.922016 2.557765 1.535293 0.000000 16 C 5.431680 2.965568 2.522516 1.506005 2.487962 17 C 7.204342 4.768284 4.813655 3.916212 4.687911 18 C 6.634039 4.350942 4.265193 3.670679 4.363128 19 C 10.274273 8.906131 8.915984 8.919145 9.279884 20 C 7.323838 5.317254 5.274665 4.934476 5.497422 21 C 8.287348 6.330327 6.500243 6.138967 6.790467 22 C 9.153315 7.406921 7.566475 7.336578 7.904361 23 C 9.158912 7.612884 7.610671 7.535865 7.944991 24 C 8.292285 6.792490 6.594900 6.595511 6.877781 25 C 7.332533 5.604508 5.344938 5.235449 5.567238 26 C 3.218107 2.510190 1.526134 2.538199 3.008615 27 C 3.555860 3.558933 2.531033 3.631763 3.690590 28 C 4.203139 4.693853 3.805688 4.783746 4.700164 29 C 4.548661 5.054407 4.348165 5.135651 5.143128 30 C 4.283859 4.378071 3.848115 4.428937 4.675933 31 C 3.629823 3.106702 2.562988 3.124368 3.636206 32 H 3.126054 4.448374 5.197392 6.612064 7.588909 33 H 1.080810 2.865366 3.508399 4.824651 5.827139 34 H 4.240860 2.616142 1.925534 2.536776 3.134747 35 H 4.911184 2.760914 2.167737 1.092929 2.156556 36 H 8.132169 5.727474 5.872937 4.953311 5.687853 37 H 8.523463 6.467322 6.779679 6.300389 7.070822 38 H 9.979929 8.256776 8.521407 8.266928 8.887305 39 H 8.546516 7.262972 6.945637 7.073808 7.215113 40 H 6.800469 5.141006 4.643107 4.611632 4.783776 41 H 3.816397 3.791387 2.719062 3.873172 3.839756 42 H 5.372282 6.098219 5.430932 6.188565 6.113618 43 H 4.962863 5.061301 4.696727 5.101806 5.389280 44 H 2.763529 1.091392 2.187754 2.825105 4.240496 45 H 3.314995 1.090843 2.181679 2.750895 4.187120 46 H 5.974498 4.207987 2.770281 2.165606 1.091617 47 H 6.797192 4.721464 3.511622 2.174843 1.092805 48 H 5.800382 4.244828 2.821138 2.172976 1.092351 16 17 18 19 20 16 C 0.000000 17 C 2.432450 0.000000 18 C 2.226006 1.365881 0.000000 19 C 7.737983 6.616076 5.706002 0.000000 20 C 3.595452 2.537308 1.474636 4.231493 0.000000 21 C 4.716308 3.037595 2.503724 3.721496 1.399087 22 C 5.972133 4.413215 3.775617 2.454645 2.420407 23 C 6.318264 5.204683 4.269627 1.436397 2.795100 24 C 5.536547 4.935879 3.763458 2.456493 2.419465 25 C 4.153749 3.753616 2.485706 3.723877 1.398665 26 C 3.866862 6.242977 5.758724 10.297354 6.767727 27 C 4.888000 7.251454 6.576529 10.554841 7.395956 28 C 6.144523 8.543934 7.930492 11.895109 8.778269 29 C 6.586088 8.988059 8.561746 12.928643 9.560139 30 C 5.870748 8.201573 7.956680 12.728484 9.089980 31 C 4.522164 6.834492 6.596763 11.478863 7.753550 32 H 6.742826 7.910281 6.999784 8.748903 7.058230 33 H 5.706421 7.625086 7.184280 11.194135 8.024052 34 H 2.513585 4.257100 3.237322 7.104196 3.822587 35 H 2.119331 4.260207 4.326759 9.797821 5.698704 36 H 3.491573 1.079585 2.206068 6.607364 2.935448 37 H 4.820278 2.757162 2.727319 4.587522 2.158651 38 H 6.860919 5.082175 4.650705 2.671237 3.404372 39 H 6.179381 5.872745 4.633138 2.674335 3.403176 40 H 3.771887 4.015794 2.681556 4.599041 2.147699 41 H 4.911929 7.161389 6.311329 9.804304 6.944542 42 H 7.652347 10.056438 9.640442 13.949888 10.633141 43 H 6.510331 8.751788 8.648657 13.612079 9.856605 44 H 3.374496 5.109075 4.964601 9.812263 6.072938 45 H 2.561337 3.910363 3.495957 8.050090 4.419567 46 H 2.772398 4.817808 4.211824 8.596647 5.110654 47 H 2.699812 4.504634 4.415494 9.456358 5.605750 48 H 3.439983 5.718283 5.416112 10.257046 6.542624 21 22 23 24 25 21 C 0.000000 22 C 1.385479 0.000000 23 C 2.408478 1.398819 0.000000 24 C 2.784670 2.421665 1.398293 0.000000 25 C 2.411222 2.786532 2.409606 1.386099 0.000000 26 C 8.017092 9.060273 9.030644 7.942467 6.735462 27 C 8.703703 9.613977 9.386985 8.187662 7.105747 28 C 10.086948 10.998378 10.750616 9.532216 8.473226 29 C 10.830068 11.841126 11.721330 10.559124 9.419004 30 C 10.294306 11.404801 11.446611 10.378099 9.150042 31 C 8.935158 10.069126 10.168901 9.149465 7.890205 32 H 7.792698 8.221036 7.963452 7.234931 6.753122 33 H 9.022219 9.972589 10.028848 9.137839 8.096769 34 H 5.129928 6.011087 5.853902 4.747680 3.577049 35 H 6.790922 8.060733 8.391155 7.539200 6.165950 36 H 2.943051 4.259989 5.268447 5.271444 4.272614 37 H 1.084919 2.134997 3.387243 3.869273 3.398397 38 H 2.148840 1.084088 2.153560 3.402515 3.870572 39 H 3.868756 3.402598 2.153031 1.084105 2.148605 40 H 3.391538 3.870163 3.393670 2.145130 1.083654 41 H 8.271364 9.066850 8.707747 7.456095 6.475670 42 H 11.908790 12.909079 12.762168 11.580825 10.461975 43 H 11.012864 12.175495 12.301590 11.280199 10.019611 44 H 7.004242 8.159710 8.490087 7.739727 6.514252 45 H 5.331272 6.427375 6.738276 6.041301 4.863371 46 H 6.470967 7.455921 7.325413 6.160837 4.930328 47 H 6.815222 7.968280 8.106870 7.127495 5.813339 48 H 7.848110 8.949898 8.944391 7.828666 6.546396 26 27 28 29 30 26 C 0.000000 27 C 1.393320 0.000000 28 C 2.406417 1.385827 0.000000 29 C 2.822629 2.427538 1.385544 0.000000 30 C 2.441772 2.786038 2.383162 1.390295 0.000000 31 C 1.394590 2.379526 2.723137 2.393220 1.383973 32 H 5.613950 5.556379 6.366152 7.149897 7.195734 33 H 3.005306 3.421503 3.797971 3.836692 3.459164 34 H 3.198061 3.604238 4.989417 5.873845 5.636273 35 H 2.751957 4.035114 4.994570 5.047772 4.091409 36 H 7.295950 8.326082 9.613105 10.025947 9.194496 37 H 8.302748 9.129209 10.496649 11.124192 10.464376 38 H 10.028779 10.626723 12.011388 12.823435 12.341506 39 H 8.179434 8.242054 9.535652 10.656181 10.615631 40 H 5.935115 6.191932 7.538395 8.533698 8.355504 41 H 2.143804 1.081660 2.147804 3.403106 3.867577 42 H 3.905584 3.402088 2.144968 1.083199 2.163735 43 H 3.408352 3.869050 3.380420 2.163985 1.083558 44 H 2.729572 3.960971 4.891753 4.947247 4.025151 45 H 3.460018 4.470750 5.689686 6.113058 5.419286 46 H 3.333161 3.684999 4.785746 5.492896 5.263234 47 H 4.016278 4.751349 5.682435 6.008707 5.445073 48 H 2.672780 3.210512 3.970727 4.291099 3.898809 31 32 33 34 35 31 C 0.000000 32 H 6.478189 0.000000 33 H 3.015765 4.157418 0.000000 34 H 4.438114 4.865832 4.815610 0.000000 35 H 2.814798 7.123554 4.773093 3.531551 0.000000 36 H 7.830514 8.715738 8.562326 5.294582 5.205955 37 H 9.084690 8.239449 9.198015 5.654851 6.798192 38 H 10.992133 8.956515 10.806894 7.028701 8.928330 39 H 9.461420 7.299944 9.411735 5.031629 8.080619 40 H 7.152361 6.423026 7.517738 2.808820 5.625684 41 H 3.366149 5.182802 3.967296 3.156734 4.518339 42 H 3.387054 7.919715 4.598423 6.926081 6.056540 43 H 2.134072 7.996032 4.019726 6.558349 4.562404 44 H 2.796149 5.156136 2.743505 3.613394 2.589026 45 H 4.103493 4.573443 3.816180 2.517003 3.060369 46 H 4.266095 7.334020 6.125224 2.701669 3.060200 47 H 4.445751 8.551285 6.769417 3.955719 2.520856 48 H 3.092898 7.835546 5.631237 3.787989 2.474486 36 37 38 39 40 36 H 0.000000 37 H 2.343133 0.000000 38 H 4.729973 2.462584 0.000000 39 H 6.281725 4.953300 4.295453 0.000000 40 H 4.735392 4.292608 4.954210 2.477638 0.000000 41 H 8.237111 8.808912 10.101860 7.408028 5.517808 42 H 11.090240 12.207391 13.895532 11.638017 9.557263 43 H 9.694709 11.098277 13.079860 11.570864 9.267265 44 H 6.001121 6.996566 8.953992 8.269492 6.096563 45 H 4.817708 5.421311 7.236843 6.624237 4.574626 46 H 5.829109 6.909873 8.485529 6.380666 4.036676 47 H 5.396826 7.011183 8.906668 7.535950 5.135180 48 H 6.716055 8.128339 9.942196 8.091472 5.700975 41 42 43 44 45 41 H 0.000000 42 H 4.286673 0.000000 43 H 4.950637 2.523625 0.000000 44 H 4.441337 5.942952 4.506557 0.000000 45 H 4.539069 7.167489 6.071177 1.774751 0.000000 46 H 3.523308 6.455814 6.098281 4.761938 4.393703 47 H 4.918689 6.931733 6.026837 4.932374 4.842447 48 H 3.565125 5.195192 4.599145 4.433892 4.747152 46 47 48 46 H 0.000000 47 H 1.777452 0.000000 48 H 1.772759 1.772710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2337007 0.0729680 0.0653804 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9035970234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.8611509957 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-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= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1108 587. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2364 79. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99684018 A.U. after 14 cycles NFock= 14 Conv=0.87D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09442 -24.85306 -24.84264 -19.27777 -14.54663 Alpha occ. eigenvalues -- -14.48129 -14.47509 -14.46546 -14.44907 -10.39734 Alpha occ. eigenvalues -- -10.39338 -10.38845 -10.38721 -10.36929 -10.35716 Alpha occ. eigenvalues -- -10.35589 -10.35436 -10.35115 -10.34783 -10.34575 Alpha occ. eigenvalues -- -10.33997 -10.33341 -10.33296 -10.33156 -10.33102 Alpha occ. eigenvalues -- -10.32394 -10.32377 -10.32141 -10.32103 -10.31799 Alpha occ. eigenvalues -- -10.29616 -8.11401 -6.06309 -6.05937 -6.05635 Alpha occ. eigenvalues -- -1.33828 -1.33345 -1.19097 -1.14693 -1.09091 Alpha occ. eigenvalues -- -1.02054 -1.01282 -0.98675 -0.98495 -0.95039 Alpha occ. eigenvalues -- -0.93058 -0.91684 -0.90457 -0.88087 -0.87025 Alpha occ. eigenvalues -- -0.85997 -0.84306 -0.83388 -0.77531 -0.75999 Alpha occ. eigenvalues -- -0.74422 -0.73196 -0.72640 -0.72334 -0.70300 Alpha occ. eigenvalues -- -0.69179 -0.68780 -0.65756 -0.65636 -0.63848 Alpha occ. eigenvalues -- -0.63259 -0.63028 -0.61561 -0.60954 -0.59514 Alpha occ. eigenvalues -- -0.58363 -0.57379 -0.57073 -0.56275 -0.55906 Alpha occ. eigenvalues -- -0.55244 -0.55068 -0.53994 -0.53402 -0.53286 Alpha occ. eigenvalues -- -0.52528 -0.52297 -0.52139 -0.51377 -0.51270 Alpha occ. eigenvalues -- -0.50519 -0.49788 -0.49368 -0.48739 -0.47305 Alpha occ. eigenvalues -- -0.47032 -0.46718 -0.46477 -0.45777 -0.45363 Alpha occ. eigenvalues -- -0.44759 -0.44685 -0.44250 -0.43143 -0.42688 Alpha occ. eigenvalues -- -0.42324 -0.42112 -0.38717 -0.38252 -0.37430 Alpha occ. eigenvalues -- -0.37060 -0.36843 -0.36681 -0.35126 -0.34516 Alpha occ. eigenvalues -- -0.34233 -0.32141 -0.30779 Alpha virt. eigenvalues -- -0.00253 0.03309 0.04440 0.05092 0.06433 Alpha virt. eigenvalues -- 0.07895 0.08318 0.10408 0.10582 0.12678 Alpha virt. eigenvalues -- 0.15381 0.16247 0.17367 0.17645 0.18079 Alpha virt. eigenvalues -- 0.19380 0.20123 0.20856 0.20949 0.21732 Alpha virt. eigenvalues -- 0.22509 0.22719 0.23118 0.23568 0.24521 Alpha virt. eigenvalues -- 0.24668 0.24819 0.25420 0.25625 0.25854 Alpha virt. eigenvalues -- 0.26225 0.27015 0.27362 0.28054 0.28938 Alpha virt. eigenvalues -- 0.29950 0.30305 0.30688 0.31270 0.32133 Alpha virt. eigenvalues -- 0.32462 0.33378 0.34099 0.34440 0.35664 Alpha virt. eigenvalues -- 0.36257 0.37459 0.37859 0.38119 0.39240 Alpha virt. eigenvalues -- 0.40277 0.40559 0.41664 0.42537 0.44042 Alpha virt. eigenvalues -- 0.44621 0.46451 0.46871 0.47411 0.48062 Alpha virt. eigenvalues -- 0.50903 0.51407 0.52419 0.54180 0.55452 Alpha virt. eigenvalues -- 0.56658 0.57107 0.57634 0.58266 0.58997 Alpha virt. eigenvalues -- 0.59530 0.60546 0.60825 0.60950 0.61809 Alpha virt. eigenvalues -- 0.61901 0.62683 0.62754 0.63665 0.64117 Alpha virt. eigenvalues -- 0.64436 0.64974 0.65352 0.65959 0.66116 Alpha virt. eigenvalues -- 0.66335 0.66582 0.66860 0.67452 0.67589 Alpha virt. eigenvalues -- 0.67983 0.68526 0.68925 0.69735 0.70177 Alpha virt. eigenvalues -- 0.71302 0.71494 0.72733 0.72992 0.73254 Alpha virt. eigenvalues -- 0.73603 0.74333 0.74619 0.75500 0.76604 Alpha virt. eigenvalues -- 0.77961 0.78099 0.78462 0.79687 0.80257 Alpha virt. eigenvalues -- 0.80723 0.81597 0.82137 0.83173 0.84674 Alpha virt. eigenvalues -- 0.84867 0.85632 0.86105 0.86427 0.86800 Alpha virt. eigenvalues -- 0.87226 0.87506 0.87978 0.88475 0.89316 Alpha virt. eigenvalues -- 0.89985 0.90216 0.90472 0.90874 0.91718 Alpha virt. eigenvalues -- 0.91888 0.92430 0.92841 0.93416 0.94216 Alpha virt. eigenvalues -- 0.94691 0.94981 0.95987 0.96241 0.96555 Alpha virt. eigenvalues -- 0.97131 0.97554 0.98248 0.98860 0.99762 Alpha virt. eigenvalues -- 1.00318 1.00516 1.01665 1.02243 1.02460 Alpha virt. eigenvalues -- 1.03699 1.04291 1.04484 1.06048 1.07035 Alpha virt. eigenvalues -- 1.07795 1.08801 1.09703 1.09939 1.10450 Alpha virt. eigenvalues -- 1.12061 1.13453 1.14657 1.16182 1.17998 Alpha virt. eigenvalues -- 1.18351 1.18762 1.19175 1.19828 1.21195 Alpha virt. eigenvalues -- 1.21711 1.23278 1.24462 1.25218 1.25996 Alpha virt. eigenvalues -- 1.26829 1.27792 1.28425 1.28857 1.30108 Alpha virt. eigenvalues -- 1.30682 1.31509 1.32762 1.34617 1.35239 Alpha virt. eigenvalues -- 1.36221 1.37144 1.37303 1.38883 1.39100 Alpha virt. eigenvalues -- 1.41052 1.41492 1.42601 1.43308 1.43974 Alpha virt. eigenvalues -- 1.44537 1.44936 1.45300 1.45886 1.46062 Alpha virt. eigenvalues -- 1.46526 1.47334 1.48657 1.49034 1.50400 Alpha virt. eigenvalues -- 1.51143 1.51443 1.52243 1.53744 1.55057 Alpha virt. eigenvalues -- 1.55149 1.56560 1.57677 1.58298 1.58472 Alpha virt. eigenvalues -- 1.59322 1.59889 1.60511 1.61925 1.62506 Alpha virt. eigenvalues -- 1.63655 1.65301 1.67767 1.68706 1.70721 Alpha virt. eigenvalues -- 1.71969 1.74562 1.75446 1.76215 1.77686 Alpha virt. eigenvalues -- 1.78124 1.81879 1.83328 1.83581 1.84340 Alpha virt. eigenvalues -- 1.84933 1.85465 1.86436 1.87326 1.88205 Alpha virt. eigenvalues -- 1.88369 1.88784 1.90042 1.90452 1.91371 Alpha virt. eigenvalues -- 1.91697 1.92557 1.93498 1.94414 1.95233 Alpha virt. eigenvalues -- 1.95573 1.96705 1.97068 1.98168 1.99146 Alpha virt. eigenvalues -- 2.00055 2.00468 2.01033 2.01715 2.01877 Alpha virt. eigenvalues -- 2.02581 2.02748 2.03253 2.03914 2.04618 Alpha virt. eigenvalues -- 2.04816 2.05285 2.05647 2.06646 2.07112 Alpha virt. eigenvalues -- 2.08800 2.09325 2.10207 2.11553 2.13442 Alpha virt. eigenvalues -- 2.13729 2.14671 2.15094 2.15707 2.16357 Alpha virt. eigenvalues -- 2.17771 2.18379 2.18514 2.19562 2.19807 Alpha virt. eigenvalues -- 2.20339 2.22027 2.22905 2.23875 2.24430 Alpha virt. eigenvalues -- 2.25222 2.26416 2.29443 2.30960 2.31013 Alpha virt. eigenvalues -- 2.31522 2.32533 2.33419 2.35095 2.35161 Alpha virt. eigenvalues -- 2.36044 2.36329 2.37106 2.37819 2.38460 Alpha virt. eigenvalues -- 2.39166 2.40552 2.40865 2.41474 2.42031 Alpha virt. eigenvalues -- 2.43536 2.43620 2.44439 2.45061 2.45728 Alpha virt. eigenvalues -- 2.47802 2.48142 2.48784 2.48991 2.49832 Alpha virt. eigenvalues -- 2.50110 2.51935 2.52950 2.53199 2.54326 Alpha virt. eigenvalues -- 2.55934 2.57165 2.57478 2.58023 2.58622 Alpha virt. eigenvalues -- 2.59264 2.59891 2.60632 2.61420 2.62492 Alpha virt. eigenvalues -- 2.64202 2.65474 2.65990 2.66222 2.67299 Alpha virt. eigenvalues -- 2.67484 2.68293 2.69844 2.70833 2.71399 Alpha virt. eigenvalues -- 2.71987 2.73042 2.73707 2.74208 2.74390 Alpha virt. eigenvalues -- 2.75046 2.77427 2.77791 2.78927 2.79085 Alpha virt. eigenvalues -- 2.80548 2.81769 2.83339 2.83969 2.84217 Alpha virt. eigenvalues -- 2.86059 2.86222 2.88429 2.89926 2.90579 Alpha virt. eigenvalues -- 2.91711 2.91897 2.93473 2.94771 2.96843 Alpha virt. eigenvalues -- 2.98140 2.99719 3.00460 3.01754 3.03103 Alpha virt. eigenvalues -- 3.04703 3.05813 3.10852 3.12630 3.14106 Alpha virt. eigenvalues -- 3.14778 3.15504 3.16927 3.17776 3.21809 Alpha virt. eigenvalues -- 3.23196 3.25952 3.26497 3.27869 3.30157 Alpha virt. eigenvalues -- 3.32132 3.33949 3.34780 3.38354 3.42047 Alpha virt. eigenvalues -- 3.44819 3.45484 3.47313 3.48368 3.54804 Alpha virt. eigenvalues -- 3.55893 3.56858 3.57341 3.58043 3.60281 Alpha virt. eigenvalues -- 3.61508 3.65831 3.67279 3.85977 3.88182 Alpha virt. eigenvalues -- 3.92696 4.04130 4.12145 4.14245 4.14839 Alpha virt. eigenvalues -- 4.18599 4.20113 4.21752 4.23942 4.24466 Alpha virt. eigenvalues -- 4.27156 4.31190 4.34292 4.35274 4.39339 Alpha virt. eigenvalues -- 4.42476 4.47070 4.49347 4.51218 4.52725 Alpha virt. eigenvalues -- 4.54502 4.56123 4.61717 4.72355 4.73078 Alpha virt. eigenvalues -- 4.77252 4.84241 4.95298 4.99701 5.40604 Alpha virt. eigenvalues -- 5.84726 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.288471 -0.000069 0.000000 -0.000344 -0.000012 -0.000003 2 F -0.000069 9.103739 0.000000 0.000018 -0.000052 -0.000001 3 F 0.000000 0.000000 9.096579 0.000000 0.000000 0.000000 4 O -0.000344 0.000018 0.000000 8.234262 -0.002385 0.002843 5 N -0.000012 -0.000052 0.000000 -0.002385 6.705468 0.295828 6 N -0.000003 -0.000001 0.000000 0.002843 0.295828 6.769854 7 N 0.000000 0.000000 0.000000 -0.000075 -0.077641 -0.069516 8 N -0.082370 0.000000 0.000000 -0.015466 0.000005 -0.000042 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000354 -0.121627 0.485536 11 C 0.000000 0.000033 -0.000001 0.000913 0.390032 -0.105134 12 C 0.001324 -0.006246 0.000000 -0.057744 0.241622 -0.050486 13 C 0.001272 0.002470 -0.000031 0.231830 -0.052943 -0.002303 14 C -0.053869 -0.007717 0.000000 -0.048148 0.003839 -0.000003 15 C 0.000400 -0.000111 0.000000 -0.005210 -0.000090 0.000000 16 C 0.323151 0.000280 0.000000 -0.009109 0.000048 -0.000040 17 C 0.312744 0.000000 0.000000 -0.000037 0.000000 0.000001 18 C -0.078324 0.000000 0.000000 0.000447 0.000000 -0.000004 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.003353 0.000000 0.000000 0.000080 0.000000 -0.000003 21 C 0.000195 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000015 0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000059 0.000000 0.000000 -0.000101 0.000000 0.000003 26 C -0.000189 -0.061172 0.003471 -0.052307 -0.004186 0.000061 27 C 0.000003 0.002725 -0.037159 -0.007175 0.000618 0.000027 28 C 0.000000 -0.000072 0.284740 0.000828 -0.000016 0.000001 29 C 0.000000 0.002875 -0.042350 -0.000005 0.000017 0.000000 30 C -0.000001 -0.042465 0.003212 -0.000059 0.000004 0.000001 31 C -0.000024 0.281135 0.000107 0.002824 -0.001060 -0.000014 32 H 0.000000 0.000000 0.000000 0.000003 0.004943 -0.045418 33 H 0.000000 -0.000117 -0.000001 0.000033 -0.041415 0.002847 34 H 0.000827 0.000001 0.000000 0.290107 -0.000711 0.002772 35 H -0.002093 0.016107 0.000000 0.003267 0.000002 -0.000002 36 H -0.026360 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000034 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000038 0.000000 0.000000 0.000091 0.000000 -0.000004 41 H 0.000000 -0.000013 -0.000818 0.015472 -0.000047 0.000010 42 H 0.000000 -0.000016 -0.001005 0.000000 0.000000 0.000000 43 H 0.000000 -0.000087 -0.000015 0.000000 0.000000 0.000000 44 H 0.000119 0.013745 0.000000 0.003113 -0.032273 0.002647 45 H -0.000970 0.000121 0.000000 -0.002160 -0.033855 0.005091 46 H 0.000127 -0.000005 0.000000 0.011499 -0.000002 0.000000 47 H 0.002351 -0.000002 0.000000 0.000170 0.000001 0.000000 48 H -0.000211 0.000061 0.000000 0.000029 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.082370 0.000000 0.000000 0.000000 0.001324 2 F 0.000000 0.000000 0.000000 0.000000 0.000033 -0.006246 3 F 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 4 O -0.000075 -0.015466 0.000000 0.000354 0.000913 -0.057744 5 N -0.077641 0.000005 0.000000 -0.121627 0.390032 0.241622 6 N -0.069516 -0.000042 0.000000 0.485536 -0.105134 -0.050486 7 N 6.748377 0.000000 0.000000 0.461462 0.517118 0.005612 8 N 0.000000 6.926405 0.000000 0.000000 -0.000003 -0.005881 9 N 0.000000 0.000000 6.693702 0.000000 0.000000 0.000000 10 C 0.461462 0.000000 0.000000 4.701319 -0.124371 0.007954 11 C 0.517118 -0.000003 0.000000 -0.124371 4.689312 -0.035979 12 C 0.005612 -0.005881 0.000000 0.007954 -0.035979 5.046121 13 C 0.000073 -0.002376 0.000000 0.000256 -0.004575 0.341357 14 C 0.000000 -0.060434 0.000000 0.000005 0.000140 -0.068150 15 C 0.000000 -0.004144 0.000000 0.000000 -0.000001 0.004820 16 C 0.000000 0.424750 0.000000 0.000001 -0.000009 -0.007248 17 C 0.000000 -0.103161 0.000000 0.000000 0.000000 -0.000081 18 C 0.000000 0.432769 0.000000 0.000000 0.000000 -0.000012 19 C 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0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.519079 -0.018865 -0.000012 -0.000001 -0.000005 45 H 0.000000 -0.018865 0.516017 -0.000007 -0.000002 -0.000002 46 H 0.000000 -0.000012 -0.000007 0.546317 -0.025724 -0.024982 47 H 0.000000 -0.000001 -0.000002 -0.025724 0.548967 -0.025121 48 H -0.000001 -0.000005 -0.000002 -0.024982 -0.025121 0.548144 Mulliken charges: 1 1 S 0.310422 2 F -0.305164 3 F -0.306727 4 O -0.597859 5 N -0.274109 6 N -0.294549 7 N -0.518539 8 N -0.516419 9 N -0.516285 10 C 0.178575 11 C 0.267203 12 C -0.105834 13 C 0.265324 14 C -0.153551 15 C -0.356658 16 C 0.071189 17 C -0.385774 18 C 0.258369 19 C 0.269164 20 C 0.073122 21 C -0.158056 22 C -0.120223 23 C 0.045231 24 C -0.117591 25 C -0.148098 26 C -0.037717 27 C -0.191562 28 C 0.361719 29 C -0.189637 30 C -0.180858 31 C 0.325511 32 H 0.164042 33 H 0.185991 34 H 0.349025 35 H 0.158831 36 H 0.207114 37 H 0.160442 38 H 0.176153 39 H 0.175234 40 H 0.164870 41 H 0.175967 42 H 0.173559 43 H 0.176704 44 H 0.176487 45 H 0.173800 46 H 0.145218 47 H 0.143309 48 H 0.142638 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.310422 2 F -0.305164 3 F -0.306727 4 O -0.248834 5 N -0.274109 6 N -0.294549 7 N -0.518539 8 N -0.516419 9 N -0.516285 10 C 0.342617 11 C 0.453194 12 C 0.244453 13 C 0.265324 14 C 0.005280 15 C 0.074506 16 C 0.071189 17 C -0.178660 18 C 0.258369 19 C 0.269164 20 C 0.073122 21 C 0.002386 22 C 0.055930 23 C 0.045231 24 C 0.057642 25 C 0.016772 26 C -0.037717 27 C -0.015595 28 C 0.361719 29 C -0.016078 30 C -0.004154 31 C 0.325511 Electronic spatial extent (au): = 99839.6002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.0050 Y= 0.8507 Z= -3.0641 Tot= 11.4553 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.1026 YY= -188.4661 ZZ= -228.8641 XY= -90.2912 XZ= -83.4806 YZ= -6.4502 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3750 YY= 17.0115 ZZ= -23.3865 XY= -90.2912 XZ= -83.4806 YZ= -6.4502 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -290.8164 YYY= -4946.9883 ZZZ= -3838.3192 XYY= -936.8764 XXY= -1663.1190 XXZ= -1198.5994 XZZ= -939.4279 YZZ= -1534.6143 YYZ= -1177.0101 XYZ= -521.3389 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4093.5607 YYYY= -90801.5325 ZZZZ= -57924.3880 XXXY= -2155.0356 XXXZ= -2755.0002 YYYX= -10965.1672 YYYZ= -26589.4662 ZZZX= -11824.6112 ZZZY= -23556.1867 XXYY= -15965.6430 XXZZ= -10749.7414 YYZZ= -21290.8272 XXYZ= -8368.7839 YYXZ= -4616.9053 ZZXY= -5087.5950 N-N= 3.126861150996D+03 E-N=-1.045432742981D+04 KE= 1.781681764006D+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 0.001035111 -0.000584818 0.000550565 2 9 0.001513493 -0.000462281 -0.000707851 3 9 0.003211340 -0.000880973 -0.001682028 4 8 0.003552393 0.000127707 0.000799378 5 7 0.001405815 0.002034172 -0.002267352 6 7 0.000763462 0.001436767 -0.001382991 7 7 0.002923630 0.000090563 0.001251796 8 7 0.002236289 0.000140026 -0.000640994 9 7 0.001196580 -0.000606412 0.000993311 10 6 0.002874004 0.000139876 0.001768774 11 6 -0.005631635 -0.002791624 -0.000078027 12 6 -0.002984753 -0.001004202 -0.000131890 13 6 -0.002361903 0.000695591 -0.000938791 14 6 -0.000053092 0.000471866 0.000112558 15 6 0.000194492 0.000221901 -0.000168644 16 6 -0.001903586 0.000496647 0.000307975 17 6 -0.000158947 -0.000059931 -0.000094568 18 6 -0.000555228 0.000329214 -0.000131871 19 6 -0.001739987 0.000948135 -0.001617588 20 6 -0.000366490 0.000012592 -0.000264344 21 6 -0.000849925 0.000631391 0.000944856 22 6 -0.000148491 -0.000045349 0.001628730 23 6 -0.000343835 0.000184269 -0.000243148 24 6 0.001739239 -0.000673150 -0.000804509 25 6 0.000541654 -0.000100435 -0.000359973 26 6 -0.000195734 0.000228118 0.000552416 27 6 0.000663861 0.000223048 -0.000429792 28 6 -0.003842877 0.000965816 0.002226465 29 6 0.000493451 -0.000089739 -0.000384390 30 6 -0.000182145 0.000048039 -0.000042396 31 6 -0.001133869 0.000356648 0.000475597 32 1 0.000401152 0.000031115 0.000255039 33 1 -0.000281319 -0.000001964 0.000419237 34 1 -0.001722850 -0.001576392 0.000672418 35 1 0.000381938 -0.000393807 0.000168626 36 1 -0.000392193 0.000222972 0.000036932 37 1 0.000252620 -0.000403684 0.000191531 38 1 -0.000576871 0.000240389 -0.000162788 39 1 -0.000163055 0.000029944 -0.000490125 40 1 0.000370329 -0.000318578 0.000102782 41 1 -0.000032751 -0.000243508 -0.000466406 42 1 -0.000404123 0.000161223 -0.000047862 43 1 0.000265016 -0.000015473 -0.000210273 44 1 0.000581658 -0.000300836 0.000600198 45 1 -0.000529792 0.000191596 -0.000349182 46 1 -0.000025718 -0.000442839 0.000079608 47 1 0.000230986 0.000378052 0.000034547 48 1 -0.000247342 -0.000041680 -0.000075556 ------------------------------------------------------------------- Cartesian Forces: Max 0.005631635 RMS 0.001145869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004833377 RMS 0.000729143 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00299 0.00420 0.00687 Eigenvalues --- 0.01101 0.01121 0.01243 0.01447 0.01607 Eigenvalues --- 0.01607 0.01690 0.01701 0.01711 0.01796 Eigenvalues --- 0.02024 0.02105 0.02108 0.02157 0.02163 Eigenvalues --- 0.02181 0.02192 0.02192 0.02206 0.02217 Eigenvalues --- 0.02220 0.02221 0.02231 0.02244 0.02251 Eigenvalues --- 0.02261 0.02262 0.02273 0.02278 0.02375 Eigenvalues --- 0.02459 0.02521 0.02554 0.04005 0.04290 Eigenvalues --- 0.04668 0.04993 0.05389 0.05576 0.05637 Eigenvalues --- 0.05799 0.05925 0.07321 0.09478 0.12797 Eigenvalues --- 0.15994 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16294 Eigenvalues --- 0.16635 0.17302 0.17830 0.22000 0.22012 Eigenvalues --- 0.22381 0.22970 0.23132 0.23499 0.23683 Eigenvalues --- 0.23963 0.24000 0.24599 0.24917 0.24979 Eigenvalues --- 0.24998 0.24999 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.26448 0.27321 0.28940 Eigenvalues --- 0.29783 0.31122 0.31755 0.32951 0.34476 Eigenvalues --- 0.34490 0.34542 0.34626 0.34652 0.34715 Eigenvalues --- 0.35191 0.35407 0.35503 0.35505 0.35556 Eigenvalues --- 0.35568 0.35611 0.35795 0.35897 0.35958 Eigenvalues --- 0.36045 0.39159 0.40084 0.41988 0.42571 Eigenvalues --- 0.42993 0.43294 0.45602 0.45830 0.45838 Eigenvalues --- 0.46809 0.46874 0.46939 0.47120 0.47504 Eigenvalues --- 0.47919 0.48061 0.48246 0.49598 0.51788 Eigenvalues --- 0.53203 0.53599 0.54052 0.57261 0.58630 Eigenvalues --- 0.62002 0.64055 1.28359 RFO step: Lambda=-8.34456878D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05661418 RMS(Int)= 0.00068660 Iteration 2 RMS(Cart)= 0.00117790 RMS(Int)= 0.00000904 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28198 -0.00057 0.00000 -0.00183 -0.00183 3.28016 R2 3.24919 -0.00081 0.00000 -0.00255 -0.00255 3.24664 R3 2.56398 -0.00172 0.00000 -0.00320 -0.00320 2.56078 R4 2.53176 0.00372 0.00000 0.00648 0.00648 2.53824 R5 2.64582 0.00255 0.00000 0.00559 0.00559 2.65141 R6 1.83465 0.00142 0.00000 0.00266 0.00266 1.83730 R7 2.55406 0.00180 0.00000 0.00295 0.00295 2.55701 R8 2.54686 -0.00301 0.00000 -0.00564 -0.00564 2.54122 R9 2.72712 0.00259 0.00000 0.00660 0.00660 2.73372 R10 2.49337 0.00033 0.00000 0.00057 0.00057 2.49395 R11 2.56884 0.00018 0.00000 0.00068 0.00068 2.56953 R12 2.48905 0.00483 0.00000 0.00786 0.00785 2.49690 R13 2.45895 0.00087 0.00000 0.00137 0.00137 2.46032 R14 2.60627 0.00052 0.00000 0.00115 0.00115 2.60742 R15 2.19046 0.00167 0.00000 0.00130 0.00130 2.19175 R16 2.04147 0.00048 0.00000 0.00132 0.00132 2.04279 R17 2.04243 -0.00015 0.00000 -0.00042 -0.00042 2.04201 R18 2.93646 -0.00009 0.00000 -0.00032 -0.00032 2.93614 R19 2.06243 -0.00077 0.00000 -0.00221 -0.00221 2.06022 R20 2.06140 -0.00033 0.00000 -0.00094 -0.00094 2.06045 R21 2.95663 -0.00089 0.00000 -0.00337 -0.00337 2.95326 R22 2.88398 0.00079 0.00000 0.00266 0.00266 2.88664 R23 2.90128 -0.00001 0.00000 -0.00005 -0.00005 2.90123 R24 2.84594 -0.00019 0.00000 -0.00060 -0.00060 2.84534 R25 2.06534 -0.00056 0.00000 -0.00163 -0.00163 2.06370 R26 2.06286 0.00023 0.00000 0.00068 0.00068 2.06353 R27 2.06510 -0.00039 0.00000 -0.00114 -0.00114 2.06396 R28 2.06424 0.00006 0.00000 0.00017 0.00017 2.06441 R29 2.58114 0.00021 0.00000 0.00039 0.00039 2.58153 R30 2.04012 0.00019 0.00000 0.00052 0.00052 2.04064 R31 2.78666 -0.00007 0.00000 -0.00019 -0.00019 2.78647 R32 2.71440 -0.00089 0.00000 -0.00221 -0.00221 2.71218 R33 2.64389 0.00116 0.00000 0.00252 0.00252 2.64641 R34 2.64309 0.00133 0.00000 0.00289 0.00289 2.64598 R35 2.61818 -0.00017 0.00000 -0.00034 -0.00034 2.61784 R36 2.05020 -0.00030 0.00000 -0.00085 -0.00085 2.04935 R37 2.64339 0.00112 0.00000 0.00245 0.00245 2.64583 R38 2.04863 -0.00007 0.00000 -0.00020 -0.00020 2.04843 R39 2.64239 0.00090 0.00000 0.00197 0.00197 2.64436 R40 2.61935 -0.00031 0.00000 -0.00066 -0.00066 2.61869 R41 2.04866 0.00003 0.00000 0.00008 0.00008 2.04875 R42 2.04781 -0.00005 0.00000 -0.00013 -0.00013 2.04768 R43 2.63299 0.00069 0.00000 0.00151 0.00151 2.63450 R44 2.63539 0.00013 0.00000 0.00031 0.00031 2.63571 R45 2.61883 -0.00016 0.00000 -0.00035 -0.00035 2.61848 R46 2.04404 -0.00007 0.00000 -0.00020 -0.00020 2.04384 R47 2.61830 -0.00013 0.00000 -0.00030 -0.00030 2.61799 R48 2.62728 -0.00022 0.00000 -0.00050 -0.00050 2.62677 R49 2.04695 0.00005 0.00000 0.00015 0.00015 2.04710 R50 2.61533 0.00032 0.00000 0.00068 0.00068 2.61601 R51 2.04763 -0.00013 0.00000 -0.00035 -0.00035 2.04728 A1 1.56145 0.00033 0.00000 0.00081 0.00082 1.56227 A2 1.87134 -0.00162 0.00000 -0.01009 -0.01009 1.86125 A3 1.91273 -0.00053 0.00000 -0.00293 -0.00293 1.90980 A4 2.10222 0.00176 0.00000 0.00753 0.00753 2.10974 A5 2.26537 -0.00124 0.00000 -0.00446 -0.00446 2.26091 A6 1.78472 0.00238 0.00000 0.00886 0.00886 1.79358 A7 1.78436 0.00097 0.00000 0.00574 0.00574 1.79010 A8 1.95936 -0.00101 0.00000 -0.00350 -0.00349 1.95587 A9 2.01332 -0.00245 0.00000 -0.01010 -0.01010 2.00322 A10 2.12115 0.00121 0.00000 0.00496 0.00496 2.12611 A11 2.14869 0.00124 0.00000 0.00514 0.00514 2.15383 A12 1.92959 -0.00037 0.00000 -0.00153 -0.00154 1.92805 A13 2.14378 -0.00015 0.00000 -0.00133 -0.00133 2.14245 A14 2.20981 0.00052 0.00000 0.00285 0.00285 2.21267 A15 1.95475 -0.00098 0.00000 -0.00394 -0.00394 1.95081 A16 1.91005 -0.00015 0.00000 -0.00364 -0.00363 1.90641 A17 1.85274 0.00082 0.00000 0.00732 0.00732 1.86006 A18 1.92627 0.00072 0.00000 0.00334 0.00333 1.92961 A19 1.91850 -0.00001 0.00000 0.00055 0.00056 1.91905 A20 1.89951 -0.00041 0.00000 -0.00360 -0.00360 1.89591 A21 1.91925 -0.00002 0.00000 -0.00412 -0.00417 1.91508 A22 1.92851 -0.00068 0.00000 -0.00795 -0.00800 1.92051 A23 1.86480 0.00051 0.00000 0.00765 0.00768 1.87247 A24 1.91815 -0.00022 0.00000 -0.00430 -0.00434 1.91380 A25 1.90535 -0.00017 0.00000 0.00212 0.00214 1.90749 A26 1.92703 0.00061 0.00000 0.00699 0.00701 1.93404 A27 1.94076 0.00053 0.00000 0.00121 0.00119 1.94196 A28 1.92785 -0.00145 0.00000 -0.01121 -0.01121 1.91665 A29 1.88491 0.00045 0.00000 0.00534 0.00534 1.89025 A30 1.91599 0.00061 0.00000 0.00123 0.00121 1.91720 A31 1.90447 -0.00046 0.00000 0.00040 0.00039 1.90486 A32 1.88872 0.00033 0.00000 0.00328 0.00330 1.89201 A33 1.91817 0.00044 0.00000 0.00355 0.00355 1.92172 A34 1.92969 -0.00045 0.00000 -0.00405 -0.00405 1.92564 A35 1.92758 0.00012 0.00000 0.00114 0.00113 1.92871 A36 1.90096 -0.00009 0.00000 -0.00137 -0.00137 1.89959 A37 1.89416 -0.00001 0.00000 0.00238 0.00237 1.89653 A38 1.89258 -0.00001 0.00000 -0.00163 -0.00163 1.89095 A39 1.98432 0.00035 0.00000 0.00159 0.00157 1.98589 A40 2.13796 0.00110 0.00000 0.00436 0.00434 2.14230 A41 2.16085 -0.00145 0.00000 -0.00583 -0.00585 2.15499 A42 1.92640 -0.00018 0.00000 -0.00106 -0.00106 1.92534 A43 2.11384 -0.00031 0.00000 -0.00189 -0.00190 2.11194 A44 2.24262 0.00049 0.00000 0.00308 0.00307 2.24569 A45 1.99315 0.00050 0.00000 0.00216 0.00216 1.99531 A46 2.08162 -0.00024 0.00000 -0.00103 -0.00103 2.08059 A47 2.20833 -0.00026 0.00000 -0.00109 -0.00109 2.20724 A48 2.11509 -0.00033 0.00000 -0.00137 -0.00137 2.11372 A49 2.09031 -0.00018 0.00000 -0.00079 -0.00079 2.08953 A50 2.07778 0.00051 0.00000 0.00215 0.00215 2.07994 A51 2.10724 -0.00033 0.00000 -0.00131 -0.00131 2.10593 A52 2.09721 0.00053 0.00000 0.00294 0.00293 2.10014 A53 2.07852 -0.00019 0.00000 -0.00156 -0.00156 2.07696 A54 2.09037 -0.00059 0.00000 -0.00245 -0.00245 2.08793 A55 2.10238 -0.00036 0.00000 -0.00284 -0.00284 2.09954 A56 2.09038 0.00095 0.00000 0.00530 0.00530 2.09568 A57 2.09327 -0.00044 0.00000 -0.00183 -0.00183 2.09144 A58 2.09652 -0.00082 0.00000 -0.00337 -0.00337 2.09315 A59 2.09339 0.00126 0.00000 0.00520 0.00520 2.09859 A60 2.09188 -0.00090 0.00000 -0.00395 -0.00395 2.08793 A61 2.09026 0.00097 0.00000 0.00521 0.00521 2.09548 A62 2.10104 -0.00007 0.00000 -0.00127 -0.00127 2.09978 A63 2.10563 0.00005 0.00000 0.00037 0.00037 2.10599 A64 2.08163 0.00047 0.00000 0.00289 0.00289 2.08453 A65 2.09592 -0.00052 0.00000 -0.00327 -0.00327 2.09265 A66 2.09692 0.00077 0.00000 0.00304 0.00303 2.09996 A67 2.14021 -0.00009 0.00000 -0.00041 -0.00041 2.13980 A68 2.04539 -0.00067 0.00000 -0.00249 -0.00249 2.04291 A69 2.09382 0.00005 0.00000 0.00029 0.00028 2.09411 A70 2.08578 0.00035 0.00000 0.00220 0.00219 2.08797 A71 2.10350 -0.00039 0.00000 -0.00239 -0.00240 2.10109 A72 2.07273 -0.00064 0.00000 -0.00250 -0.00250 2.07022 A73 2.07572 0.00013 0.00000 0.00058 0.00058 2.07630 A74 2.13474 0.00050 0.00000 0.00192 0.00192 2.13666 A75 2.06482 -0.00036 0.00000 -0.00177 -0.00177 2.06305 A76 2.09709 0.00062 0.00000 0.00362 0.00362 2.10071 A77 2.12127 -0.00026 0.00000 -0.00184 -0.00184 2.11942 A78 2.08097 0.00008 0.00000 0.00033 0.00033 2.08129 A79 2.12118 -0.00036 0.00000 -0.00215 -0.00215 2.11903 A80 2.08104 0.00028 0.00000 0.00183 0.00183 2.08286 A81 2.08582 -0.00046 0.00000 -0.00190 -0.00190 2.08392 A82 2.05068 0.00005 0.00000 0.00016 0.00016 2.05084 A83 2.14663 0.00041 0.00000 0.00173 0.00173 2.14836 A84 3.13964 0.00012 0.00000 0.00714 0.00714 3.14678 A85 3.14479 -0.00015 0.00000 -0.00897 -0.00897 3.13582 D1 -0.00131 -0.00002 0.00000 -0.00276 -0.00277 -0.00408 D2 3.12954 0.00013 0.00000 0.00916 0.00920 3.13874 D3 0.00867 0.00002 0.00000 0.00175 0.00175 0.01042 D4 -3.10762 -0.00009 0.00000 -0.00328 -0.00326 -3.11088 D5 1.16519 0.00076 0.00000 0.05216 0.05217 1.21736 D6 -0.95532 0.00150 0.00000 0.06547 0.06545 -0.88987 D7 -3.05225 0.00084 0.00000 0.05688 0.05688 -2.99536 D8 0.00816 -0.00002 0.00000 -0.00165 -0.00166 0.00650 D9 3.07611 -0.00007 0.00000 -0.00013 -0.00013 3.07598 D10 -0.01039 0.00010 0.00000 0.00363 0.00362 -0.00677 D11 3.13273 0.00023 0.00000 0.00817 0.00816 3.14089 D12 -3.06933 -0.00002 0.00000 0.00124 0.00124 -3.06809 D13 0.07380 0.00012 0.00000 0.00578 0.00578 0.07958 D14 -1.61833 0.00024 0.00000 0.01265 0.01266 -1.60567 D15 2.52288 0.00009 0.00000 0.01364 0.01363 2.53651 D16 0.47564 0.00019 0.00000 0.01573 0.01573 0.49136 D17 1.43292 0.00026 0.00000 0.01477 0.01478 1.44769 D18 -0.70906 0.00010 0.00000 0.01576 0.01575 -0.69331 D19 -2.75630 0.00021 0.00000 0.01784 0.01784 -2.73846 D20 -0.00365 -0.00003 0.00000 -0.00071 -0.00071 -0.00436 D21 3.13099 0.00000 0.00000 -0.00010 -0.00010 3.13089 D22 -0.00229 0.00009 0.00000 0.00278 0.00277 0.00048 D23 -3.13681 0.00006 0.00000 0.00216 0.00216 -3.13465 D24 0.00748 -0.00010 0.00000 -0.00368 -0.00369 0.00379 D25 -3.13572 -0.00024 0.00000 -0.00844 -0.00846 3.13901 D26 -0.00646 0.00002 0.00000 0.00298 0.00298 -0.00348 D27 -3.13714 -0.00015 0.00000 -0.00920 -0.00917 3.13687 D28 0.01355 0.00000 0.00000 -0.00159 -0.00158 0.01197 D29 -3.14096 0.00004 0.00000 0.00142 0.00142 -3.13954 D30 0.90420 0.00093 0.00000 0.06911 0.06911 0.97330 D31 3.03089 -0.00007 0.00000 0.05370 0.05370 3.08459 D32 -1.13638 0.00043 0.00000 0.06098 0.06098 -1.07541 D33 3.03694 0.00058 0.00000 0.06409 0.06409 3.10103 D34 -1.11955 -0.00042 0.00000 0.04868 0.04868 -1.07087 D35 0.99636 0.00008 0.00000 0.05596 0.05596 1.05232 D36 -1.15090 0.00053 0.00000 0.06209 0.06209 -1.08881 D37 0.97579 -0.00048 0.00000 0.04668 0.04668 1.02247 D38 3.09170 0.00003 0.00000 0.05396 0.05396 -3.13752 D39 -1.02002 -0.00048 0.00000 -0.02023 -0.02021 -1.04023 D40 1.11179 -0.00036 0.00000 -0.02560 -0.02557 1.08622 D41 -3.10905 -0.00052 0.00000 -0.02481 -0.02480 -3.13385 D42 -3.14118 0.00013 0.00000 -0.00703 -0.00705 3.13496 D43 -1.00937 0.00026 0.00000 -0.01240 -0.01241 -1.02178 D44 1.05297 0.00010 0.00000 -0.01162 -0.01164 1.04133 D45 1.03914 0.00010 0.00000 -0.01137 -0.01137 1.02777 D46 -3.11223 0.00023 0.00000 -0.01674 -0.01673 -3.12896 D47 -1.04989 0.00007 0.00000 -0.01595 -0.01596 -1.06585 D48 -0.04286 0.00003 0.00000 0.02462 0.02464 -0.01822 D49 3.13875 -0.00002 0.00000 0.02036 0.02037 -3.12407 D50 2.03195 0.00020 0.00000 0.02519 0.02519 2.05715 D51 -1.06963 0.00015 0.00000 0.02093 0.02093 -1.04870 D52 -2.14073 0.00020 0.00000 0.02562 0.02561 -2.11511 D53 1.04087 0.00014 0.00000 0.02136 0.02135 1.06222 D54 0.99882 -0.00037 0.00000 0.00232 0.00232 1.00114 D55 3.09793 -0.00049 0.00000 0.00031 0.00031 3.09824 D56 -1.09051 -0.00071 0.00000 -0.00360 -0.00361 -1.09412 D57 -1.13986 0.00069 0.00000 0.01486 0.01487 -1.12499 D58 0.95925 0.00057 0.00000 0.01285 0.01286 0.97211 D59 3.05400 0.00035 0.00000 0.00894 0.00894 3.06294 D60 3.07618 0.00021 0.00000 0.00991 0.00991 3.08609 D61 -1.10790 0.00009 0.00000 0.00790 0.00790 -1.10000 D62 0.98685 -0.00013 0.00000 0.00398 0.00398 0.99083 D63 2.36171 0.00008 0.00000 0.02581 0.02581 2.38752 D64 -0.79173 0.00026 0.00000 0.03901 0.03900 -0.75273 D65 -1.77517 0.00018 0.00000 0.02066 0.02066 -1.75451 D66 1.35458 0.00036 0.00000 0.03385 0.03385 1.38843 D67 0.30169 0.00017 0.00000 0.02380 0.02380 0.32550 D68 -2.85174 0.00035 0.00000 0.03699 0.03699 -2.81475 D69 -0.01425 -0.00002 0.00000 -0.00053 -0.00053 -0.01478 D70 3.14137 -0.00007 0.00000 -0.00379 -0.00380 3.13757 D71 3.09966 0.00009 0.00000 0.00487 0.00487 3.10453 D72 -0.02790 0.00004 0.00000 0.00160 0.00161 -0.02630 D73 2.82320 0.00000 0.00000 0.00145 0.00146 2.82466 D74 -0.31869 0.00004 0.00000 0.00345 0.00345 -0.31524 D75 -0.33306 0.00006 0.00000 0.00489 0.00489 -0.32817 D76 2.80823 0.00010 0.00000 0.00689 0.00689 2.81512 D77 3.12740 0.00006 0.00000 0.00304 0.00304 3.13044 D78 -0.03672 0.00014 0.00000 0.00685 0.00685 -0.02987 D79 -0.01389 0.00003 0.00000 0.00106 0.00105 -0.01284 D80 3.10517 0.00011 0.00000 0.00486 0.00487 3.11004 D81 -3.13093 -0.00007 0.00000 -0.00342 -0.00342 -3.13435 D82 0.00600 -0.00010 0.00000 -0.00469 -0.00469 0.00131 D83 0.01037 -0.00004 0.00000 -0.00146 -0.00146 0.00891 D84 -3.13589 -0.00006 0.00000 -0.00273 -0.00273 -3.13862 D85 0.00731 0.00001 0.00000 0.00051 0.00050 0.00781 D86 3.13822 0.00004 0.00000 0.00150 0.00149 3.13971 D87 -3.11199 -0.00008 0.00000 -0.00332 -0.00332 -3.11531 D88 0.01891 -0.00005 0.00000 -0.00233 -0.00233 0.01659 D89 3.14113 -0.00004 0.00000 -0.00170 -0.00170 3.13943 D90 0.00293 -0.00004 0.00000 -0.00169 -0.00169 0.00124 D91 0.01015 -0.00006 0.00000 -0.00264 -0.00264 0.00751 D92 -3.12806 -0.00006 0.00000 -0.00262 -0.00262 -3.13068 D93 3.13860 0.00003 0.00000 0.00130 0.00130 3.13989 D94 -0.00124 0.00006 0.00000 0.00288 0.00288 0.00164 D95 -0.00639 0.00003 0.00000 0.00129 0.00128 -0.00511 D96 3.13696 0.00006 0.00000 0.00286 0.00287 3.13982 D97 -0.00033 0.00001 0.00000 0.00030 0.00030 -0.00003 D98 -3.13722 0.00003 0.00000 0.00156 0.00156 -3.13567 D99 3.13949 -0.00003 0.00000 -0.00128 -0.00128 3.13821 D100 0.00260 0.00000 0.00000 -0.00002 -0.00002 0.00258 D101 -3.10381 -0.00006 0.00000 -0.00356 -0.00357 -3.10738 D102 0.02415 0.00011 0.00000 0.00395 0.00395 0.02810 D103 -0.00010 0.00000 0.00000 0.00051 0.00050 0.00041 D104 3.12786 0.00017 0.00000 0.00802 0.00803 3.13589 D105 -0.02941 0.00011 0.00000 0.00509 0.00508 -0.02433 D106 3.10098 0.00008 0.00000 0.00372 0.00371 3.10469 D107 -3.13211 0.00002 0.00000 0.00083 0.00083 -3.13128 D108 -0.00172 0.00000 0.00000 -0.00054 -0.00054 -0.00226 D109 3.14152 -0.00003 0.00000 -0.00145 -0.00145 3.14007 D110 0.00192 0.00000 0.00000 -0.00025 -0.00025 0.00167 D111 0.01371 -0.00021 0.00000 -0.00907 -0.00906 0.00464 D112 -3.12590 -0.00018 0.00000 -0.00787 -0.00786 -3.13376 D113 -3.14151 0.00003 0.00000 0.00120 0.00120 -3.14031 D114 -0.00195 0.00005 0.00000 0.00210 0.00210 0.00015 D115 -0.00191 0.00000 0.00000 -0.00001 -0.00001 -0.00192 D116 3.13765 0.00002 0.00000 0.00089 0.00089 3.13854 D117 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D118 3.14141 -0.00002 0.00000 -0.00059 -0.00059 3.14082 D119 -3.13942 -0.00002 0.00000 -0.00093 -0.00093 -3.14035 D120 0.00188 -0.00004 0.00000 -0.00151 -0.00151 0.00037 D121 3.13233 -0.00003 0.00000 -0.00106 -0.00106 3.13126 D122 0.00172 0.00000 0.00000 0.00030 0.00030 0.00202 D123 -0.00898 -0.00001 0.00000 -0.00049 -0.00049 -0.00947 D124 -3.13959 0.00002 0.00000 0.00087 0.00087 -3.13872 Item Value Threshold Converged? Maximum Force 0.004833 0.000002 NO RMS Force 0.000729 0.000001 NO Maximum Displacement 0.220536 0.000006 NO RMS Displacement 0.056665 0.000004 NO Predicted change in Energy=-4.405840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.013112 7.880836 6.658289 2 9 0 -1.981372 10.862687 2.858895 3 9 0 2.407074 9.460962 0.005152 4 8 0 1.039413 8.351006 4.466054 5 7 0 1.105987 11.129655 5.099347 6 7 0 2.135507 10.866483 5.937045 7 7 0 2.709773 12.481029 4.467997 8 7 0 -0.518883 7.356624 6.471847 9 7 0 3.827355 4.368851 11.973397 10 6 0 3.069723 11.701237 5.522150 11 6 0 1.470416 12.089258 4.230600 12 6 0 -0.116997 10.359454 5.161143 13 6 0 -0.083548 9.146031 4.191301 14 6 0 -1.389492 8.303933 4.357809 15 6 0 -1.399373 7.097995 3.407726 16 6 0 -1.515202 7.833332 5.782529 17 6 0 -2.218666 7.207290 8.024626 18 6 0 -0.895950 7.002858 7.751095 19 6 0 3.023829 4.813976 11.265297 20 6 0 0.113273 6.446061 8.670713 21 6 0 -0.102788 6.423359 10.054182 22 6 0 0.846031 5.886068 10.908650 23 6 0 2.036695 5.369232 10.383747 24 6 0 2.268807 5.396033 9.004059 25 6 0 1.310588 5.931748 8.158406 26 6 0 0.057654 9.650585 2.756424 27 6 0 1.176634 9.310345 1.997683 28 6 0 1.317324 9.804981 0.711003 29 6 0 0.378525 10.642039 0.130249 30 6 0 -0.742380 10.989166 0.875402 31 6 0 -0.881341 10.491831 2.159817 32 1 0 4.039084 11.753760 5.997685 33 1 0 0.809045 12.464744 3.462964 34 1 0 0.877056 7.927477 5.326026 35 1 0 -2.242993 8.946078 4.130227 36 1 0 -2.762419 6.985308 8.930799 37 1 0 -1.010461 6.843183 10.473651 38 1 0 0.673408 5.873136 11.978721 39 1 0 3.192504 4.996527 8.600875 40 1 0 1.483395 5.949712 7.088841 41 1 0 1.933793 8.664608 2.421345 42 1 0 0.523592 11.011717 -0.877611 43 1 0 -1.508463 11.640825 0.472723 44 1 0 -0.962305 11.008957 4.932701 45 1 0 -0.213504 10.011066 6.189814 46 1 0 -0.520725 6.474040 3.583983 47 1 0 -2.296887 6.496437 3.567413 48 1 0 -1.388988 7.430487 2.367165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.938757 0.000000 3 F 8.725792 5.419146 0.000000 4 O 4.631405 4.244602 4.796055 0.000000 5 N 5.472852 3.823962 5.516175 2.850681 0.000000 6 N 5.995211 5.140400 6.102179 3.113335 1.353110 7 N 7.662282 5.216807 5.397168 4.455019 2.190192 8 N 2.555531 5.242593 7.403216 2.727689 4.331250 9 N 9.347534 12.608940 13.083794 8.943733 10.018327 10 C 7.272355 5.771451 5.991261 4.057283 2.088474 11 C 6.611091 3.911635 5.063564 3.770376 1.344756 12 C 4.095421 3.004910 5.810548 2.419565 1.446624 13 C 4.033496 2.885126 4.881212 1.403066 2.484815 14 C 2.847343 3.023953 5.890522 2.431771 3.842135 15 C 3.712567 3.848746 5.625848 2.939009 5.039117 16 C 1.735784 4.235794 7.170183 2.920129 4.266512 17 C 1.718047 6.332694 9.528298 4.958487 5.915702 18 C 2.539182 6.325350 8.772222 4.044086 5.298111 19 C 8.189921 11.502458 12.196956 7.916956 9.032434 20 C 3.985312 7.594166 9.457437 4.708047 5.972956 21 C 4.703861 8.660766 10.793954 6.020600 6.939795 22 C 6.077635 9.877222 11.580284 6.900750 7.830120 23 C 6.759271 10.146246 11.162198 6.701092 7.872330 24 C 6.290910 9.258043 9.875378 5.553086 7.033729 25 C 4.974302 7.952106 8.951714 4.422647 6.034728 26 C 5.271258 2.374303 3.622876 2.361269 2.962421 27 C 6.427964 3.622769 2.346668 2.651795 3.596554 28 C 7.604290 4.075975 1.343179 4.036296 4.588790 29 C 7.857656 3.614319 2.350661 4.948213 5.045682 30 C 6.946921 2.342080 3.607188 4.798693 4.612799 31 C 5.621209 1.355106 4.064351 3.686618 3.605153 32 H 8.072757 6.847766 6.620486 4.787761 3.130427 33 H 6.769874 3.273822 4.851070 4.240531 2.132695 34 H 4.112239 4.782552 5.744931 0.972259 3.218344 35 H 2.849372 2.314762 6.237345 3.352772 4.113742 36 H 2.455426 7.246525 10.607530 6.021047 6.842529 37 H 4.432191 8.665079 11.319089 6.524318 7.192797 38 H 6.777041 10.729152 12.619209 7.919215 8.668558 39 H 7.113547 9.703153 9.717743 5.743264 7.364069 40 H 4.912554 7.350809 7.959945 3.583622 5.561685 41 H 6.560325 4.511265 2.587694 2.253685 3.732749 42 H 8.893845 4.500948 2.594536 5.991679 6.006423 43 H 7.393424 2.554008 4.505758 5.767259 5.338754 44 H 4.119296 2.315289 6.166826 3.359961 2.078503 45 H 3.548965 3.865959 6.739443 2.701287 2.044852 46 H 4.200289 4.681823 5.504701 2.595204 5.159193 47 H 3.461655 4.434601 6.603436 3.921464 5.949209 48 H 4.610243 3.517488 4.910399 3.339135 5.231976 6 7 8 9 10 6 N 0.000000 7 N 2.257132 0.000000 8 N 4.432934 6.379589 0.000000 9 N 9.028793 11.107990 7.621261 0.000000 10 C 1.319739 1.359735 5.714514 9.795737 0.000000 11 C 2.202153 1.321305 5.601636 11.185292 2.091995 12 C 2.435749 3.601689 3.300976 9.892019 3.476477 13 C 3.306324 4.359061 2.931277 9.933661 4.271223 14 C 4.635327 5.853566 2.474775 10.034816 5.725553 15 C 5.752767 6.854656 3.198592 10.398925 6.755253 16 C 4.748847 6.417125 1.301945 8.881012 6.004167 17 C 6.058589 8.046828 2.307095 7.759117 7.377330 18 C 5.235275 7.334189 1.379785 6.861154 6.539841 19 C 8.112473 10.251128 6.480203 1.159826 8.967731 20 C 5.576962 7.799069 2.462470 5.386736 6.802273 21 C 6.457719 8.706970 3.725217 4.832226 7.645923 22 C 7.154309 9.404736 4.869368 3.510544 8.232580 23 C 7.071258 9.275062 5.077762 2.595036 8.049631 24 C 6.272971 8.424220 4.245848 3.507298 7.247120 25 C 5.474171 7.646563 2.867354 4.830209 6.582659 26 C 3.989014 4.239650 4.404432 11.272087 4.574601 27 C 4.342761 4.301883 5.168167 11.443756 4.660688 28 C 5.395158 4.818211 6.523299 12.755128 5.460204 29 C 6.070934 5.256678 7.198275 13.838622 6.118582 30 C 5.823874 5.200938 6.675740 13.706806 6.052391 31 C 4.848627 4.709639 5.343641 12.488757 5.327180 32 H 2.101082 2.153122 6.350960 9.502149 1.080997 33 H 3.230328 2.150145 6.075332 12.127701 3.151802 34 H 3.254965 4.982961 1.894050 8.096642 4.368926 35 H 5.111145 6.094248 3.313925 10.923160 6.144371 36 H 6.929340 8.947873 3.349294 7.715463 8.238492 37 H 6.831167 9.038435 4.064444 5.637022 8.047729 38 H 7.973273 10.208918 5.826487 3.494322 9.021995 39 H 6.532199 8.563380 4.886432 3.488684 7.378805 40 H 5.091809 7.143594 2.523728 5.643771 6.168549 41 H 4.153202 4.399545 4.912536 10.643345 4.486250 42 H 7.004206 5.959345 8.274116 14.838831 6.922078 43 H 6.613390 5.870406 7.437953 14.615678 6.816168 44 H 3.259669 3.983353 3.988123 10.798298 4.133274 45 H 2.512664 4.196536 2.686794 9.033989 3.752603 46 H 5.646771 6.877610 3.019722 9.680903 6.631093 47 H 6.660223 7.854491 3.512400 10.615721 7.727318 48 H 6.080475 6.835299 4.196541 11.351808 6.933494 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.328503 1.553740 0.000000 14 C 4.745940 2.547499 1.562800 0.000000 15 C 5.815971 3.918683 2.557311 1.535267 0.000000 16 C 5.425432 2.953369 2.510940 1.505688 2.488740 17 C 7.199832 4.748966 4.797064 3.916082 4.690304 18 C 6.623070 4.310610 4.233831 3.667529 4.373482 19 C 10.238642 8.824840 8.857985 8.909017 9.301768 20 C 7.307676 5.261630 5.233900 4.930632 5.514722 21 C 8.275959 6.279719 6.464262 6.135212 6.805266 22 C 9.135961 7.346594 7.524244 7.331927 7.923034 23 C 9.129110 7.537658 7.556853 7.527493 7.966182 24 C 8.259698 6.715326 6.539013 6.589891 6.904431 25 C 7.305350 5.534091 5.292745 5.230892 5.592226 26 C 3.180601 2.513100 1.527542 2.544039 3.010455 27 C 3.576952 3.575135 2.535157 3.628783 3.676755 28 C 4.198682 4.708340 3.809086 4.783220 4.688340 29 C 4.483252 5.063131 4.352436 5.144404 5.144222 30 C 4.167016 4.376667 3.850506 4.444816 4.688871 31 C 3.517198 3.099952 2.564094 3.142655 3.652910 32 H 3.135794 4.462836 5.201862 6.637766 7.613203 33 H 1.080586 2.858953 3.512984 4.790267 5.803633 34 H 4.344244 2.632459 1.922299 2.493271 3.090315 35 H 4.866114 2.753230 2.169543 1.092066 2.156180 36 H 8.127673 5.709065 5.857296 4.953376 5.689897 37 H 8.523599 6.433131 6.755012 6.299283 7.081206 38 H 9.965379 8.199460 8.481080 8.260909 8.902733 39 H 8.507158 7.179523 6.884420 7.066628 7.243639 40 H 6.772278 5.071795 4.589935 4.610247 4.814511 41 H 3.900814 3.818997 2.726568 3.863185 3.812771 42 H 5.305788 6.107565 5.435373 6.196903 6.113847 43 H 4.816269 5.055628 4.699171 5.122782 5.409570 44 H 2.752841 1.090223 2.189151 2.798239 4.220450 45 H 3.315568 1.090345 2.181566 2.766495 4.199082 46 H 5.992782 4.212704 2.774797 2.168426 1.091975 47 H 6.775842 4.713257 3.508341 2.171436 1.092201 48 H 5.775183 4.243009 2.823959 2.173839 1.092440 16 17 18 19 20 16 C 0.000000 17 C 2.431828 0.000000 18 C 2.224503 1.366085 0.000000 19 C 7.731756 6.611630 5.701358 0.000000 20 C 3.594170 2.536698 1.474534 4.226926 0.000000 21 C 4.714865 3.034895 2.503824 3.719226 1.400422 22 C 5.970291 4.410849 3.775165 2.453442 2.420514 23 C 6.313396 5.201154 4.266145 1.435226 2.791702 24 C 5.535106 4.937342 3.763973 2.453986 2.420745 25 C 4.152818 3.755068 2.486361 3.719863 1.400193 26 C 3.864401 6.237409 5.732937 10.227018 6.726878 27 C 4.873665 7.230141 6.536196 10.465091 7.339223 28 C 6.134410 8.528793 7.893882 11.798958 8.722905 29 C 6.589637 8.992446 8.540798 12.843413 9.519250 30 C 5.885273 8.221521 7.949175 12.659669 9.063047 31 C 4.538000 6.853658 6.590564 11.419201 7.729766 32 H 6.801922 7.996144 7.071074 8.771493 7.122412 33 H 5.677366 7.590561 7.150334 11.149705 7.989324 34 H 2.437244 4.169485 3.143157 7.041127 3.736963 35 H 2.120845 4.265011 4.324502 9.783808 5.693688 36 H 3.490888 1.079858 2.208102 6.606453 2.937351 37 H 4.820973 2.755006 2.729637 4.584744 2.161265 38 H 6.857490 5.077295 4.648868 2.674934 3.403661 39 H 6.176814 5.873696 4.632812 2.675990 3.404070 40 H 3.774395 4.020255 2.684954 4.594085 2.150794 41 H 4.887141 7.124847 6.259002 9.707267 6.876835 42 H 7.656127 10.061981 9.619804 13.860498 10.591699 43 H 6.533842 8.785890 8.652203 13.550911 9.839850 44 H 3.333541 5.058766 4.898630 9.714362 5.995800 45 H 2.569597 3.904916 3.457261 7.953024 4.355561 46 H 2.769524 4.810402 4.217259 8.621036 5.126165 47 H 2.702787 4.514219 4.440978 9.507792 5.644030 48 H 3.441356 5.722329 5.423344 10.271117 6.554434 21 22 23 24 25 21 C 0.000000 22 C 1.385300 0.000000 23 C 2.407734 1.400115 0.000000 24 C 2.789734 2.427321 1.399333 0.000000 25 C 2.415218 2.789577 2.407446 1.385750 0.000000 26 C 7.981103 9.013984 8.967867 7.875491 6.676901 27 C 8.653253 9.551979 9.305812 8.099629 7.027615 28 C 10.037285 10.934898 10.665615 9.440282 8.394391 29 C 10.794136 11.790325 11.648444 10.480375 9.354512 30 C 10.271595 11.367969 11.389273 10.316271 9.101335 31 C 8.915133 10.036879 10.118744 9.095836 7.847419 32 H 7.875497 8.291138 8.000581 7.252093 6.783011 33 H 8.987432 9.935723 9.987525 9.099523 8.060941 34 H 5.057462 5.944241 5.785319 4.676869 3.491885 35 H 6.785118 8.053120 8.379503 7.530829 6.159574 36 H 2.941328 4.259241 5.268230 5.276778 4.277378 37 H 1.084471 2.133508 3.386115 3.873956 3.402696 38 H 2.146876 1.083983 2.157872 3.409038 3.873530 39 H 3.873875 3.409258 2.157183 1.084150 2.147563 40 H 3.396110 3.873141 3.391091 2.142776 1.083584 41 H 8.211642 8.996547 8.618001 7.357170 6.385200 42 H 11.872215 12.856601 12.686422 11.499091 10.395915 43 H 11.000102 12.147816 12.252731 11.227150 9.980498 44 H 6.927918 8.076264 8.397285 7.649899 6.430340 45 H 5.274205 6.356543 6.648240 5.948140 4.779022 46 H 6.483882 7.474255 7.348319 6.190381 4.957130 47 H 6.848181 8.009010 8.155546 7.184258 5.866001 48 H 7.858680 8.963119 8.958218 7.846453 6.562957 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.407147 1.385642 0.000000 29 C 2.825373 2.428518 1.385383 0.000000 30 C 2.443378 2.785780 2.381533 1.390028 0.000000 31 C 1.394756 2.378541 2.721204 2.393527 1.384331 32 H 5.548054 5.492168 6.257374 7.004458 7.048744 33 H 2.997212 3.497485 3.860827 3.822904 3.358531 34 H 3.200528 3.616620 5.001729 5.883322 5.639553 35 H 2.770675 4.046515 5.010455 5.074295 4.125522 36 H 7.292422 8.306024 9.599995 10.034286 9.219591 37 H 8.281181 9.094630 10.464231 11.106149 10.458844 38 H 9.984940 10.568290 11.951381 12.775589 12.306986 39 H 8.102170 8.140940 9.428023 10.561335 10.539353 40 H 5.873589 6.108015 7.454362 8.465264 8.304035 41 H 2.145769 1.081552 2.146102 3.402677 3.867222 42 H 3.908451 3.404181 2.147071 1.083276 2.162464 43 H 3.410142 3.868642 3.378190 2.162310 1.083371 44 H 2.760737 4.009323 4.946615 4.999600 4.063303 45 H 3.462895 4.471852 5.692388 6.121026 5.429490 46 H 3.333139 3.666334 4.767348 5.487180 5.269905 47 H 4.018733 4.737877 5.671690 6.013147 5.463334 48 H 2.678271 3.202000 3.962981 4.294411 3.912500 31 32 33 34 35 31 C 0.000000 32 H 6.366496 0.000000 33 H 2.906542 4.166949 0.000000 34 H 4.437651 5.008991 4.905346 0.000000 35 H 2.850608 7.129864 4.705442 3.493163 0.000000 36 H 7.853684 8.809185 8.525069 5.208440 5.211517 37 H 9.080150 8.345414 9.168548 5.588958 6.795610 38 H 10.961772 9.037826 10.769671 6.965640 8.918925 39 H 9.395840 7.290645 9.373008 4.967535 8.070333 40 H 7.107609 6.434994 7.486480 2.717852 5.622951 41 H 3.366321 5.173521 4.097690 3.177613 4.521619 42 H 3.386752 7.757513 4.586215 6.937044 6.082705 43 H 2.135359 7.830277 3.871850 6.560046 4.602014 44 H 2.821854 5.167477 2.723440 3.610190 2.557263 45 H 4.113152 4.599826 3.808130 2.505353 3.081384 46 H 4.277959 7.381955 6.137709 2.664768 3.061954 47 H 4.466348 8.584299 6.728924 3.900578 2.514041 48 H 3.110069 7.831688 5.601417 3.759896 2.476839 36 37 38 39 40 36 H 0.000000 37 H 2.338792 0.000000 38 H 4.725639 2.457975 0.000000 39 H 6.286908 4.958059 4.303967 0.000000 40 H 4.742594 4.298202 4.957102 2.473027 0.000000 41 H 8.200454 8.765035 10.036151 7.295599 5.418399 42 H 11.100214 12.189386 13.846036 11.538947 9.487333 43 H 9.735774 11.103330 13.054301 11.502724 9.225671 44 H 5.951046 6.932396 8.871223 8.177240 6.018833 45 H 4.813022 5.387195 7.170810 6.523781 4.492473 46 H 5.820226 6.916909 8.500510 6.414073 4.071296 47 H 5.405703 7.033580 8.942106 7.597295 5.195180 48 H 6.720550 8.136542 9.952931 8.110079 5.721670 41 42 43 44 45 41 H 0.000000 42 H 4.287271 0.000000 43 H 4.950163 2.519608 0.000000 44 H 4.493357 5.997301 4.537505 0.000000 45 H 4.541497 7.175870 6.084256 1.771108 0.000000 46 H 3.489266 6.448793 6.111566 4.751789 4.404009 47 H 4.890101 6.935495 6.055035 4.899791 4.854904 48 H 3.544977 5.197282 4.618456 4.423741 4.759601 46 47 48 46 H 0.000000 47 H 1.776381 0.000000 48 H 1.774631 1.771250 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2323525 0.0736477 0.0658704 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.3359637461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3131.2933190389 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.046705 -0.017005 0.021884 Rot= 0.999999 0.000687 0.000537 -0.000884 Ang= 0.14 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= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 3610 146. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3620 725. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99704144 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000991039 -0.000475671 -0.000481544 2 9 0.000139355 -0.000564706 -0.000024799 3 9 0.000928119 -0.000315212 -0.000518571 4 8 0.002857798 0.002300102 -0.003260166 5 7 0.002677701 0.000868260 0.000846757 6 7 -0.000348646 -0.001429335 0.001351067 7 7 0.000725261 0.001376943 -0.000647257 8 7 -0.001183711 -0.001248928 0.001451082 9 7 -0.000164922 -0.000199726 0.000197330 10 6 -0.002565761 -0.000027045 -0.001563435 11 6 0.000082929 -0.000419747 0.000707873 12 6 -0.000367923 -0.000062971 -0.000475420 13 6 -0.000331142 0.000213323 0.000090533 14 6 0.000584747 -0.000027369 -0.000617552 15 6 -0.000257398 0.000013675 -0.000116577 16 6 -0.002626122 0.001177570 0.000177770 17 6 0.000489308 0.000052619 -0.000235084 18 6 0.000151918 -0.000276148 0.000817183 19 6 0.000519518 0.000324506 -0.000315638 20 6 0.000212301 -0.000106215 -0.000007883 21 6 -0.000134657 0.000095546 -0.000336597 22 6 0.000444748 -0.000223533 0.000049818 23 6 -0.000612503 0.000008954 0.000136975 24 6 0.000358727 -0.000209604 0.000256113 25 6 -0.000473109 0.000312820 0.000093892 26 6 -0.000108005 -0.000567089 0.000273904 27 6 -0.000083921 -0.000171507 0.000159869 28 6 -0.001386851 0.000496877 0.000951674 29 6 0.000518773 -0.000141655 -0.000308964 30 6 -0.000076826 -0.000054383 0.000135602 31 6 -0.000687464 -0.000237324 0.000291365 32 1 -0.000227211 -0.000070587 -0.000092119 33 1 0.000383509 0.000282091 0.000006313 34 1 -0.000570940 -0.001253922 0.001556134 35 1 -0.000150786 0.000230875 -0.000193472 36 1 -0.000021260 0.000062683 -0.000111731 37 1 0.000017637 -0.000055245 -0.000013701 38 1 0.000004335 -0.000005076 -0.000086776 39 1 -0.000102853 0.000025686 0.000040612 40 1 0.000078865 -0.000150969 0.000044355 41 1 0.000070573 -0.000122095 0.000067644 42 1 -0.000127127 0.000036475 0.000050930 43 1 0.000026533 0.000015116 -0.000046214 44 1 0.000351974 0.000432118 -0.000112338 45 1 0.000171473 0.000123907 -0.000245120 46 1 -0.000055480 0.000007550 -0.000004400 47 1 -0.000094036 -0.000092626 -0.000018460 48 1 -0.000028486 0.000050991 0.000079024 ------------------------------------------------------------------- Cartesian Forces: Max 0.003260166 RMS 0.000745002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003322750 RMS 0.000651166 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.01D-04 DEPred=-4.41D-04 R= 4.57D-01 Trust test= 4.57D-01 RLast= 2.38D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00225 0.00261 0.00299 0.00462 0.00710 Eigenvalues --- 0.01039 0.01102 0.01266 0.01369 0.01482 Eigenvalues --- 0.01607 0.01636 0.01703 0.01711 0.01797 Eigenvalues --- 0.02024 0.02100 0.02108 0.02157 0.02163 Eigenvalues --- 0.02184 0.02191 0.02192 0.02206 0.02216 Eigenvalues --- 0.02220 0.02224 0.02230 0.02245 0.02251 Eigenvalues --- 0.02260 0.02262 0.02273 0.02277 0.02375 Eigenvalues --- 0.02461 0.02518 0.02553 0.04239 0.04395 Eigenvalues --- 0.04649 0.05167 0.05384 0.05582 0.05612 Eigenvalues --- 0.05808 0.06612 0.07275 0.09448 0.12636 Eigenvalues --- 0.15319 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16397 Eigenvalues --- 0.17271 0.17518 0.18755 0.21977 0.22123 Eigenvalues --- 0.22382 0.22863 0.23406 0.23530 0.23668 Eigenvalues --- 0.23843 0.24371 0.24536 0.24718 0.24970 Eigenvalues --- 0.24989 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26088 0.27278 0.28935 0.29045 Eigenvalues --- 0.30696 0.31224 0.32809 0.34037 0.34486 Eigenvalues --- 0.34541 0.34587 0.34629 0.34683 0.35076 Eigenvalues --- 0.35314 0.35417 0.35504 0.35525 0.35556 Eigenvalues --- 0.35573 0.35617 0.35810 0.35891 0.36031 Eigenvalues --- 0.36217 0.38425 0.40113 0.41966 0.42597 Eigenvalues --- 0.43172 0.43277 0.44757 0.45835 0.46024 Eigenvalues --- 0.46806 0.46856 0.46941 0.47131 0.47500 Eigenvalues --- 0.47925 0.48107 0.48261 0.49674 0.51797 Eigenvalues --- 0.52555 0.53664 0.54031 0.56328 0.59193 Eigenvalues --- 0.62081 0.64299 1.28219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.15633626D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.64184 0.35816 Iteration 1 RMS(Cart)= 0.06554754 RMS(Int)= 0.00077014 Iteration 2 RMS(Cart)= 0.00139414 RMS(Int)= 0.00000931 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28016 -0.00098 0.00065 -0.00360 -0.00294 3.27722 R2 3.24664 0.00013 0.00091 -0.00223 -0.00131 3.24532 R3 2.56078 -0.00028 0.00115 -0.00329 -0.00214 2.55864 R4 2.53824 0.00111 -0.00232 0.00722 0.00489 2.54314 R5 2.65141 0.00090 -0.00200 0.00643 0.00443 2.65584 R6 1.83730 0.00202 -0.00095 0.00488 0.00393 1.84124 R7 2.55701 -0.00109 -0.00106 0.00145 0.00039 2.55740 R8 2.54122 0.00028 0.00202 -0.00485 -0.00283 2.53839 R9 2.73372 0.00089 -0.00236 0.00755 0.00518 2.73890 R10 2.49395 0.00007 -0.00021 0.00058 0.00037 2.49432 R11 2.56953 -0.00012 -0.00024 0.00047 0.00022 2.56974 R12 2.49690 -0.00082 -0.00281 0.00641 0.00360 2.50051 R13 2.46032 0.00124 -0.00049 0.00253 0.00204 2.46236 R14 2.60742 0.00019 -0.00041 0.00133 0.00091 2.60833 R15 2.19175 0.00008 -0.00046 0.00124 0.00077 2.19253 R16 2.04279 -0.00025 -0.00047 0.00077 0.00030 2.04309 R17 2.04201 -0.00014 0.00015 -0.00064 -0.00049 2.04152 R18 2.93614 0.00069 0.00012 0.00133 0.00144 2.93758 R19 2.06022 0.00001 0.00079 -0.00202 -0.00123 2.05899 R20 2.06045 -0.00029 0.00034 -0.00140 -0.00106 2.05939 R21 2.95326 0.00218 0.00121 0.00218 0.00338 2.95665 R22 2.88664 -0.00158 -0.00095 -0.00095 -0.00190 2.88474 R23 2.90123 0.00006 0.00002 0.00009 0.00011 2.90134 R24 2.84534 0.00204 0.00021 0.00356 0.00378 2.84911 R25 2.06370 0.00029 0.00058 -0.00096 -0.00038 2.06333 R26 2.06353 -0.00005 -0.00024 0.00054 0.00029 2.06383 R27 2.06396 0.00012 0.00041 -0.00082 -0.00041 2.06355 R28 2.06441 -0.00006 -0.00006 0.00004 -0.00002 2.06440 R29 2.58153 -0.00058 -0.00014 -0.00043 -0.00058 2.58095 R30 2.04064 -0.00010 -0.00018 0.00030 0.00012 2.04075 R31 2.78647 0.00021 0.00007 0.00020 0.00027 2.78673 R32 2.71218 0.00012 0.00079 -0.00185 -0.00105 2.71113 R33 2.64641 -0.00017 -0.00090 0.00209 0.00119 2.64761 R34 2.64598 -0.00019 -0.00103 0.00240 0.00136 2.64735 R35 2.61784 0.00028 0.00012 0.00006 0.00018 2.61802 R36 2.04935 -0.00004 0.00030 -0.00086 -0.00055 2.04880 R37 2.64583 -0.00036 -0.00088 0.00175 0.00087 2.64671 R38 2.04843 -0.00009 0.00007 -0.00034 -0.00027 2.04816 R39 2.64436 -0.00020 -0.00070 0.00153 0.00082 2.64518 R40 2.61869 0.00031 0.00024 -0.00020 0.00004 2.61873 R41 2.04875 -0.00011 -0.00003 -0.00013 -0.00016 2.04859 R42 2.04768 -0.00003 0.00005 -0.00018 -0.00014 2.04754 R43 2.63450 -0.00050 -0.00054 0.00066 0.00012 2.63463 R44 2.63571 -0.00040 -0.00011 -0.00030 -0.00041 2.63529 R45 2.61848 -0.00026 0.00012 -0.00067 -0.00055 2.61794 R46 2.04384 0.00015 0.00007 0.00008 0.00015 2.04399 R47 2.61799 -0.00007 0.00011 -0.00035 -0.00024 2.61775 R48 2.62677 0.00027 0.00018 -0.00005 0.00013 2.62690 R49 2.04710 -0.00005 -0.00005 0.00004 -0.00001 2.04708 R50 2.61601 0.00001 -0.00024 0.00065 0.00041 2.61641 R51 2.04728 0.00001 0.00013 -0.00031 -0.00019 2.04709 A1 1.56227 0.00077 -0.00029 0.00259 0.00230 1.56457 A2 1.86125 -0.00004 0.00361 -0.00947 -0.00585 1.85540 A3 1.90980 0.00090 0.00105 -0.00039 0.00066 1.91046 A4 2.10974 -0.00063 -0.00270 0.00550 0.00279 2.11254 A5 2.26091 -0.00026 0.00160 -0.00462 -0.00303 2.25788 A6 1.79358 -0.00182 -0.00317 0.00323 0.00006 1.79364 A7 1.79010 -0.00158 -0.00206 0.00099 -0.00106 1.78904 A8 1.95587 0.00113 0.00125 -0.00001 0.00124 1.95711 A9 2.00322 0.00208 0.00362 -0.00350 0.00011 2.00333 A10 2.12611 -0.00109 -0.00178 0.00144 -0.00033 2.12578 A11 2.15383 -0.00098 -0.00184 0.00205 0.00021 2.15404 A12 1.92805 0.00042 0.00055 -0.00031 0.00024 1.92829 A13 2.14245 0.00024 0.00048 0.00004 0.00050 2.14295 A14 2.21267 -0.00067 -0.00102 0.00023 -0.00080 2.21186 A15 1.95081 0.00145 0.00141 0.00064 0.00205 1.95286 A16 1.90641 -0.00068 0.00130 -0.00445 -0.00316 1.90325 A17 1.86006 -0.00064 -0.00262 0.00262 0.00000 1.86005 A18 1.92961 0.00009 -0.00119 0.00604 0.00485 1.93446 A19 1.91905 -0.00054 -0.00020 -0.00235 -0.00255 1.91650 A20 1.89591 0.00027 0.00129 -0.00279 -0.00151 1.89440 A21 1.91508 -0.00082 0.00149 -0.00292 -0.00142 1.91366 A22 1.92051 0.00226 0.00287 0.00653 0.00942 1.92993 A23 1.87247 -0.00082 -0.00275 0.00040 -0.00234 1.87013 A24 1.91380 0.00002 0.00156 -0.00173 -0.00017 1.91364 A25 1.90749 0.00133 -0.00077 0.00280 0.00202 1.90951 A26 1.93404 -0.00200 -0.00251 -0.00505 -0.00756 1.92648 A27 1.94196 -0.00083 -0.00043 0.00248 0.00200 1.94396 A28 1.91665 0.00332 0.00401 0.00869 0.01268 1.92933 A29 1.89025 -0.00104 -0.00191 -0.00387 -0.00576 1.88449 A30 1.91720 -0.00125 -0.00043 0.00164 0.00114 1.91835 A31 1.90486 0.00066 -0.00014 -0.00473 -0.00487 1.89999 A32 1.89201 -0.00087 -0.00118 -0.00458 -0.00574 1.88627 A33 1.92172 0.00003 -0.00127 0.00347 0.00220 1.92391 A34 1.92564 0.00008 0.00145 -0.00343 -0.00198 1.92366 A35 1.92871 -0.00012 -0.00041 0.00051 0.00010 1.92881 A36 1.89959 -0.00004 0.00049 -0.00132 -0.00083 1.89876 A37 1.89653 0.00004 -0.00085 0.00236 0.00151 1.89804 A38 1.89095 0.00000 0.00058 -0.00161 -0.00102 1.88992 A39 1.98589 -0.00130 -0.00056 -0.00165 -0.00225 1.98364 A40 2.14230 -0.00082 -0.00155 0.00176 0.00016 2.14246 A41 2.15499 0.00212 0.00210 -0.00010 0.00195 2.15694 A42 1.92534 0.00018 0.00038 -0.00082 -0.00045 1.92489 A43 2.11194 -0.00018 0.00068 -0.00222 -0.00154 2.11040 A44 2.24569 0.00000 -0.00110 0.00307 0.00197 2.24766 A45 1.99531 -0.00077 -0.00077 -0.00008 -0.00086 1.99445 A46 2.08059 0.00051 0.00037 0.00040 0.00078 2.08137 A47 2.20724 0.00026 0.00039 -0.00030 0.00010 2.20734 A48 2.11372 -0.00013 0.00049 -0.00160 -0.00111 2.11261 A49 2.08953 0.00031 0.00028 0.00006 0.00034 2.08987 A50 2.07994 -0.00018 -0.00077 0.00154 0.00077 2.08071 A51 2.10593 0.00008 0.00047 -0.00098 -0.00051 2.10542 A52 2.10014 -0.00004 -0.00105 0.00261 0.00156 2.10171 A53 2.07696 -0.00005 0.00056 -0.00158 -0.00102 2.07594 A54 2.08793 0.00005 0.00088 -0.00216 -0.00128 2.08664 A55 2.09954 -0.00003 0.00102 -0.00271 -0.00169 2.09785 A56 2.09568 -0.00002 -0.00190 0.00487 0.00297 2.09865 A57 2.09144 0.00016 0.00066 -0.00128 -0.00062 2.09082 A58 2.09315 -0.00011 0.00121 -0.00339 -0.00218 2.09097 A59 2.09859 -0.00004 -0.00186 0.00466 0.00280 2.10139 A60 2.08793 0.00000 0.00141 -0.00366 -0.00225 2.08568 A61 2.09548 0.00000 -0.00187 0.00481 0.00295 2.09842 A62 2.09978 0.00000 0.00045 -0.00116 -0.00070 2.09908 A63 2.10599 0.00009 -0.00013 0.00062 0.00049 2.10648 A64 2.08453 0.00010 -0.00104 0.00311 0.00208 2.08660 A65 2.09265 -0.00019 0.00117 -0.00375 -0.00258 2.09007 A66 2.09996 0.00000 -0.00109 0.00297 0.00186 2.10182 A67 2.13980 -0.00056 0.00015 -0.00166 -0.00154 2.13826 A68 2.04291 0.00056 0.00089 -0.00088 -0.00001 2.04289 A69 2.09411 -0.00033 -0.00010 -0.00081 -0.00091 2.09320 A70 2.08797 0.00014 -0.00078 0.00242 0.00164 2.08961 A71 2.10109 0.00019 0.00086 -0.00159 -0.00073 2.10037 A72 2.07022 -0.00020 0.00090 -0.00285 -0.00196 2.06827 A73 2.07630 -0.00001 -0.00021 0.00049 0.00028 2.07658 A74 2.13666 0.00021 -0.00069 0.00237 0.00168 2.13833 A75 2.06305 -0.00011 0.00063 -0.00178 -0.00115 2.06189 A76 2.10071 0.00019 -0.00130 0.00395 0.00265 2.10337 A77 2.11942 -0.00008 0.00066 -0.00216 -0.00150 2.11792 A78 2.08129 -0.00010 -0.00012 0.00013 0.00001 2.08131 A79 2.11903 -0.00001 0.00077 -0.00213 -0.00136 2.11767 A80 2.08286 0.00011 -0.00065 0.00200 0.00134 2.08421 A81 2.08392 -0.00030 0.00068 -0.00250 -0.00182 2.08210 A82 2.05084 0.00054 -0.00006 0.00157 0.00151 2.05235 A83 2.14836 -0.00023 -0.00062 0.00097 0.00035 2.14871 A84 3.14678 -0.00046 -0.00256 -0.01180 -0.01435 3.13242 A85 3.13582 0.00041 0.00321 0.00785 0.01106 3.14689 D1 -0.00408 0.00023 0.00099 0.00865 0.00964 0.00556 D2 3.13874 -0.00028 -0.00330 -0.00599 -0.00928 3.12946 D3 0.01042 -0.00016 -0.00063 -0.00597 -0.00660 0.00381 D4 -3.11088 -0.00006 0.00117 -0.00694 -0.00578 -3.11666 D5 1.21736 0.00038 -0.01869 0.06502 0.04633 1.26369 D6 -0.88987 -0.00056 -0.02344 0.06488 0.04145 -0.84843 D7 -2.99536 0.00105 -0.02037 0.06699 0.04661 -2.94875 D8 0.00650 -0.00003 0.00059 -0.00290 -0.00231 0.00420 D9 3.07598 0.00009 0.00005 0.00340 0.00346 3.07944 D10 -0.00677 -0.00007 -0.00130 0.00263 0.00134 -0.00544 D11 3.14089 0.00009 -0.00292 0.01083 0.00792 -3.13438 D12 -3.06809 -0.00018 -0.00044 -0.00496 -0.00539 -3.07348 D13 0.07958 -0.00002 -0.00207 0.00325 0.00119 0.08076 D14 -1.60567 0.00038 -0.00453 0.02323 0.01869 -1.58698 D15 2.53651 -0.00023 -0.00488 0.01824 0.01336 2.54987 D16 0.49136 0.00015 -0.00563 0.02239 0.01675 0.50812 D17 1.44769 0.00056 -0.00529 0.03127 0.02597 1.47366 D18 -0.69331 -0.00004 -0.00564 0.02628 0.02064 -0.67267 D19 -2.73846 0.00033 -0.00639 0.03043 0.02403 -2.71443 D20 -0.00436 0.00010 0.00025 0.00237 0.00262 -0.00174 D21 3.13089 0.00001 0.00004 0.00032 0.00035 3.13124 D22 0.00048 -0.00013 -0.00099 -0.00087 -0.00186 -0.00138 D23 -3.13465 -0.00004 -0.00077 0.00122 0.00045 -3.13420 D24 0.00379 0.00011 0.00132 -0.00108 0.00025 0.00404 D25 3.13901 -0.00005 0.00303 -0.00969 -0.00665 3.13236 D26 -0.00348 -0.00023 -0.00107 -0.00877 -0.00983 -0.01331 D27 3.13687 0.00028 0.00328 0.00599 0.00927 -3.13704 D28 0.01197 0.00010 0.00057 0.00404 0.00461 0.01658 D29 -3.13954 0.00009 -0.00051 0.00629 0.00578 -3.13376 D30 0.97330 -0.00129 -0.02475 0.01405 -0.01070 0.96260 D31 3.08459 0.00099 -0.01923 0.01918 -0.00006 3.08453 D32 -1.07541 -0.00061 -0.02184 0.01363 -0.00822 -1.08362 D33 3.10103 -0.00111 -0.02295 0.01305 -0.00989 3.09113 D34 -1.07087 0.00118 -0.01744 0.01818 0.00075 -1.07012 D35 1.05232 -0.00042 -0.02004 0.01263 -0.00741 1.04491 D36 -1.08881 -0.00106 -0.02224 0.01191 -0.01033 -1.09914 D37 1.02247 0.00123 -0.01672 0.01704 0.00032 1.02279 D38 -3.13752 -0.00038 -0.01933 0.01149 -0.00784 3.13782 D39 -1.04023 0.00044 0.00724 0.02703 0.03426 -1.00597 D40 1.08622 0.00056 0.00916 0.03667 0.04585 1.13207 D41 -3.13385 0.00080 0.00888 0.03383 0.04271 -3.09114 D42 3.13496 0.00001 0.00252 0.02762 0.03013 -3.11810 D43 -1.02178 0.00014 0.00444 0.03726 0.04172 -0.98006 D44 1.04133 0.00037 0.00417 0.03442 0.03859 1.07992 D45 1.02777 -0.00039 0.00407 0.02850 0.03255 1.06032 D46 -3.12896 -0.00026 0.00599 0.03814 0.04414 -3.08482 D47 -1.06585 -0.00003 0.00572 0.03530 0.04100 -1.02485 D48 -0.01822 0.00030 -0.00882 -0.03226 -0.04108 -0.05930 D49 -3.12407 0.00005 -0.00730 -0.04674 -0.05403 3.10509 D50 2.05715 -0.00041 -0.00902 -0.03399 -0.04302 2.01413 D51 -1.04870 -0.00066 -0.00750 -0.04847 -0.05596 -1.10467 D52 -2.11511 -0.00079 -0.00917 -0.03753 -0.04671 -2.16182 D53 1.06222 -0.00103 -0.00765 -0.05200 -0.05965 1.00257 D54 1.00114 0.00138 -0.00083 0.01557 0.01474 1.01588 D55 3.09824 0.00140 -0.00011 0.01396 0.01385 3.11209 D56 -1.09412 0.00138 0.00129 0.01008 0.01137 -1.08275 D57 -1.12499 -0.00141 -0.00532 0.00183 -0.00349 -1.12848 D58 0.97211 -0.00138 -0.00460 0.00022 -0.00438 0.96773 D59 3.06294 -0.00140 -0.00320 -0.00366 -0.00686 3.05608 D60 3.08609 0.00000 -0.00355 0.00927 0.00572 3.09181 D61 -1.10000 0.00002 -0.00283 0.00767 0.00484 -1.09516 D62 0.99083 0.00000 -0.00143 0.00378 0.00236 0.99318 D63 2.38752 0.00003 -0.00924 0.01580 0.00655 2.39406 D64 -0.75273 -0.00052 -0.01397 -0.00026 -0.01425 -0.76698 D65 -1.75451 0.00035 -0.00740 0.02572 0.01833 -1.73617 D66 1.38843 -0.00020 -0.01213 0.00966 -0.00246 1.38597 D67 0.32550 -0.00010 -0.00852 0.01820 0.00968 0.33518 D68 -2.81475 -0.00065 -0.01325 0.00214 -0.01111 -2.82586 D69 -0.01478 0.00008 0.00019 0.00251 0.00269 -0.01209 D70 3.13757 0.00009 0.00136 0.00006 0.00142 3.13900 D71 3.10453 -0.00002 -0.00175 0.00348 0.00173 3.10626 D72 -0.02630 -0.00002 -0.00058 0.00104 0.00046 -0.02584 D73 2.82466 0.00000 -0.00052 0.00128 0.00076 2.82541 D74 -0.31524 -0.00001 -0.00124 0.00304 0.00181 -0.31343 D75 -0.32817 -0.00001 -0.00175 0.00383 0.00207 -0.32610 D76 2.81512 -0.00002 -0.00247 0.00559 0.00312 2.81824 D77 3.13044 0.00003 -0.00109 0.00387 0.00278 3.13322 D78 -0.02987 0.00003 -0.00245 0.00729 0.00483 -0.02503 D79 -0.01284 0.00004 -0.00038 0.00211 0.00173 -0.01110 D80 3.11004 0.00003 -0.00174 0.00553 0.00379 3.11383 D81 -3.13435 -0.00003 0.00123 -0.00409 -0.00286 -3.13721 D82 0.00131 -0.00006 0.00168 -0.00605 -0.00437 -0.00306 D83 0.00891 -0.00003 0.00052 -0.00235 -0.00183 0.00708 D84 -3.13862 -0.00006 0.00098 -0.00432 -0.00334 3.14123 D85 0.00781 -0.00001 -0.00018 0.00023 0.00004 0.00786 D86 3.13971 -0.00002 -0.00053 0.00085 0.00032 3.14002 D87 -3.11531 0.00000 0.00119 -0.00319 -0.00201 -3.11731 D88 0.01659 -0.00001 0.00083 -0.00257 -0.00173 0.01485 D89 3.13943 -0.00004 0.00061 -0.00294 -0.00233 3.13710 D90 0.00124 -0.00003 0.00060 -0.00237 -0.00177 -0.00053 D91 0.00751 -0.00003 0.00094 -0.00352 -0.00257 0.00494 D92 -3.13068 -0.00001 0.00094 -0.00295 -0.00201 -3.13269 D93 3.13989 0.00005 -0.00046 0.00270 0.00223 -3.14106 D94 0.00164 0.00004 -0.00103 0.00397 0.00294 0.00457 D95 -0.00511 0.00003 -0.00046 0.00213 0.00167 -0.00344 D96 3.13982 0.00002 -0.00103 0.00340 0.00238 -3.14099 D97 -0.00003 0.00000 -0.00011 0.00025 0.00014 0.00011 D98 -3.13567 0.00002 -0.00056 0.00220 0.00164 -3.13403 D99 3.13821 0.00001 0.00046 -0.00102 -0.00056 3.13765 D100 0.00258 0.00003 0.00001 0.00093 0.00094 0.00352 D101 -3.10738 -0.00001 0.00128 -0.00568 -0.00442 -3.11179 D102 0.02810 -0.00009 -0.00142 -0.00112 -0.00255 0.02555 D103 0.00041 0.00020 -0.00018 0.00799 0.00781 0.00822 D104 3.13589 0.00012 -0.00287 0.01255 0.00968 -3.13762 D105 -0.02433 -0.00013 -0.00182 0.00309 0.00126 -0.02306 D106 3.10469 0.00007 -0.00133 0.00724 0.00590 3.11059 D107 -3.13128 -0.00036 -0.00030 -0.01102 -0.01131 3.14060 D108 -0.00226 -0.00016 0.00019 -0.00687 -0.00667 -0.00893 D109 3.14007 -0.00008 0.00052 -0.00418 -0.00365 3.13642 D110 0.00167 -0.00011 0.00009 -0.00403 -0.00394 -0.00228 D111 0.00464 0.00000 0.00325 -0.00879 -0.00554 -0.00090 D112 -3.13376 -0.00003 0.00282 -0.00864 -0.00583 -3.13960 D113 -3.14031 -0.00007 -0.00043 -0.00144 -0.00187 3.14100 D114 0.00015 0.00002 -0.00075 0.00232 0.00156 0.00171 D115 -0.00192 -0.00004 0.00000 -0.00159 -0.00159 -0.00350 D116 3.13854 0.00004 -0.00032 0.00217 0.00185 3.14040 D117 0.00010 0.00008 0.00000 0.00287 0.00288 0.00297 D118 3.14082 0.00012 0.00021 0.00348 0.00369 -3.13868 D119 -3.14035 0.00000 0.00033 -0.00093 -0.00059 -3.14095 D120 0.00037 0.00003 0.00054 -0.00032 0.00022 0.00059 D121 3.13126 0.00021 0.00038 0.00549 0.00586 3.13713 D122 0.00202 0.00002 -0.00011 0.00143 0.00133 0.00335 D123 -0.00947 0.00018 0.00018 0.00489 0.00507 -0.00441 D124 -3.13872 -0.00001 -0.00031 0.00084 0.00053 -3.13819 Item Value Threshold Converged? Maximum Force 0.003323 0.000002 NO RMS Force 0.000651 0.000001 NO Maximum Displacement 0.300748 0.000006 NO RMS Displacement 0.065407 0.000004 NO Predicted change in Energy=-3.115730D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996776 7.877873 6.631174 2 9 0 -2.044288 10.756376 2.880869 3 9 0 2.372153 9.620111 -0.047253 4 8 0 1.095768 8.343489 4.396979 5 7 0 1.169478 11.105730 5.091442 6 7 0 2.225716 10.816213 5.886432 7 7 0 2.747595 12.489436 4.463702 8 7 0 -0.503591 7.348856 6.479839 9 7 0 3.753059 4.377668 12.062499 10 6 0 3.143837 11.670229 5.474189 11 6 0 1.501186 12.099531 4.250806 12 6 0 -0.053803 10.331665 5.162624 13 6 0 -0.041974 9.136374 4.168835 14 6 0 -1.346268 8.290895 4.347505 15 6 0 -1.360586 7.078234 3.405979 16 6 0 -1.488209 7.832903 5.776915 17 6 0 -2.223071 7.209417 8.010971 18 6 0 -0.897905 6.999471 7.755609 19 6 0 2.972138 4.824049 11.329661 20 6 0 0.097497 6.442836 8.690490 21 6 0 -0.139116 6.424702 10.071299 22 6 0 0.797729 5.890694 10.941056 23 6 0 1.996000 5.373245 10.433106 24 6 0 2.248934 5.393018 9.056520 25 6 0 1.301962 5.925552 8.196280 26 6 0 0.057091 9.665392 2.740325 27 6 0 1.178844 9.387137 1.960582 28 6 0 1.274053 9.901859 0.677930 29 6 0 0.285770 10.695246 0.118676 30 6 0 -0.841280 10.974652 0.882912 31 6 0 -0.934626 10.458818 2.164385 32 1 0 4.127535 11.708922 5.921110 33 1 0 0.812467 12.505331 3.524101 34 1 0 0.937136 7.872014 5.234766 35 1 0 -2.198151 8.931576 4.110869 36 1 0 -2.781089 6.993950 8.910093 37 1 0 -1.053234 6.843179 10.477140 38 1 0 0.608058 5.881598 12.008132 39 1 0 3.177105 4.991246 8.666290 40 1 0 1.490490 5.936518 7.129352 41 1 0 1.972815 8.772713 2.363102 42 1 0 0.394378 11.081643 -0.887493 43 1 0 -1.646614 11.587180 0.495967 44 1 0 -0.901715 10.988047 4.969297 45 1 0 -0.128269 9.961307 6.184836 46 1 0 -0.488401 6.447128 3.589679 47 1 0 -2.263641 6.485868 3.567295 48 1 0 -1.345551 7.403115 2.363083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.822634 0.000000 3 F 8.744265 5.419405 0.000000 4 O 4.685866 4.240349 4.796886 0.000000 5 N 5.490675 3.916245 5.482671 2.849155 0.000000 6 N 6.038452 5.222061 6.054810 3.099938 1.353317 7 N 7.678688 5.335822 5.359356 4.463391 2.190697 8 N 2.553181 5.190137 7.485415 2.808122 4.340612 9 N 9.344036 12.593628 13.267863 9.030456 10.026831 10 C 7.309426 5.871718 5.940101 4.052428 2.088839 11 C 6.612126 4.031275 5.037799 3.780685 1.343257 12 C 4.103514 3.057583 5.790888 2.420861 1.449366 13 C 4.046948 2.879674 4.882357 1.405408 2.489415 14 C 2.847790 2.952431 5.908245 2.443103 3.847820 15 C 3.703838 3.777819 5.685006 2.935409 5.046062 16 C 1.734230 4.152469 7.212311 2.973526 4.271366 17 C 1.717351 6.239457 9.584493 5.036045 5.934164 18 C 2.537953 6.260320 8.856956 4.130557 5.313494 19 C 8.187159 11.477766 12.361082 7.998081 9.034626 20 C 3.984300 7.546228 9.571692 4.800340 5.987058 21 C 4.702382 8.607866 10.904228 6.115929 6.958694 22 C 6.076367 9.834558 11.710264 6.994996 7.845558 23 C 6.756897 10.116239 11.314383 6.787311 7.878952 24 C 6.290810 9.237750 10.038037 5.634394 7.037198 25 C 4.973959 7.923878 9.096752 4.508173 6.040845 26 C 5.259281 2.371875 3.623831 2.360250 2.973169 27 C 6.444230 3.620817 2.347268 2.651817 3.571545 28 C 7.601158 4.073638 1.345770 4.036289 4.575951 29 C 7.818269 3.614224 2.352965 4.948812 5.067331 30 C 6.875952 2.342371 3.609175 4.798316 4.666054 31 C 5.555713 1.353971 4.065656 3.685321 3.662433 32 H 8.120155 6.945631 6.562457 4.779196 3.130860 33 H 6.751118 3.410812 4.848885 4.261819 2.131408 34 H 4.174404 4.769618 5.745854 0.974341 3.245218 35 H 2.846055 2.206007 6.217052 3.358214 4.126669 36 H 2.453836 7.144946 10.662394 6.100776 6.862638 37 H 4.431636 8.602245 11.410848 6.620988 7.219108 38 H 6.774336 10.682010 12.744443 8.014264 8.686044 39 H 7.112744 9.693851 9.899503 5.813477 7.361862 40 H 4.914529 7.333164 8.114791 3.662674 5.565688 41 H 6.611657 4.510002 2.585994 2.256125 3.678608 42 H 8.848414 4.500383 2.598783 5.992919 6.029016 43 H 7.295386 2.556588 4.507210 5.767156 5.411152 44 H 4.101743 2.391794 6.144529 3.363208 2.078126 45 H 3.573268 3.901212 6.723649 2.704077 2.046793 46 H 4.194004 4.636034 5.610513 2.599521 5.167826 47 H 3.444201 4.330881 6.661758 3.927436 5.954196 48 H 4.600928 3.464201 4.954403 3.313771 5.242011 6 7 8 9 10 6 N 0.000000 7 N 2.257476 0.000000 8 N 4.452394 6.407853 0.000000 9 N 9.051599 11.160352 7.623196 0.000000 10 C 1.319937 1.359850 5.743634 9.846747 0.000000 11 C 2.201618 1.323210 5.617529 11.212522 2.092670 12 C 2.440265 3.604483 3.291583 9.876769 3.480479 13 C 3.303698 4.371689 2.957879 9.967823 4.274783 14 C 4.637305 5.865233 2.478788 10.041794 5.731523 15 C 5.743405 6.875830 3.202545 10.410464 6.756756 16 C 4.765016 6.430386 1.303026 8.883587 6.022671 17 C 6.108548 8.072747 2.306603 7.755502 7.425484 18 C 5.274310 7.366548 1.380268 6.859637 6.584568 19 C 8.129693 10.293201 6.478898 1.160235 9.010339 20 C 5.614132 7.839013 2.463566 5.385025 6.852038 21 C 6.510830 8.749814 3.726323 4.827447 7.708875 22 C 7.200632 9.449947 4.870536 3.504405 8.294208 23 C 7.095837 9.318737 5.077333 2.594871 8.096937 24 C 6.281803 8.467692 4.247468 3.511301 7.282674 25 C 5.487010 7.688080 2.869144 4.832336 6.618429 26 C 3.990654 4.264278 4.434487 11.336805 4.584909 27 C 4.307029 4.283789 5.235347 11.565902 4.628082 28 C 5.373100 4.816528 6.583312 12.894594 5.443099 29 C 6.086464 5.306501 7.230893 13.949509 6.148225 30 C 5.870842 5.291186 6.677277 13.769943 6.119217 31 C 4.895828 4.792600 5.336741 12.527069 5.390379 32 H 2.101201 2.153480 6.385113 9.571007 1.081155 33 H 3.229706 2.151237 6.087498 12.149495 3.152067 34 H 3.279240 5.019252 1.974739 8.170546 4.399238 35 H 5.125922 6.102725 3.314899 10.926271 6.155948 36 H 6.987153 8.974247 3.349490 7.712178 8.293236 37 H 6.900080 9.082288 4.066476 5.629615 8.120673 38 H 8.027606 10.254735 5.826717 3.486516 9.090151 39 H 6.524032 8.606340 4.887373 3.498920 7.402664 40 H 5.088893 7.185175 2.528424 5.646696 6.192623 41 H 4.080895 4.338990 5.010736 10.796480 4.409734 42 H 7.022131 6.012886 8.307685 14.964168 6.955355 43 H 6.681800 5.988827 7.421363 14.660089 6.909270 44 H 3.263662 3.978348 3.960296 10.755349 4.133616 45 H 2.522133 4.198135 2.655709 8.988251 3.759271 46 H 5.632975 6.909781 3.027601 9.698522 6.635158 47 H 6.654668 7.871395 3.510760 10.621379 7.730114 48 H 6.067716 6.858360 4.202324 11.367842 6.931223 11 12 13 14 15 11 C 0.000000 12 C 2.524827 0.000000 13 C 3.341910 1.554502 0.000000 14 C 4.756369 2.549436 1.564589 0.000000 15 C 5.840967 3.921517 2.560591 1.535325 0.000000 16 C 5.428591 2.945961 2.525184 1.507686 2.491415 17 C 7.205703 4.750499 4.819996 3.919102 4.686901 18 C 6.637009 4.305763 4.261914 3.672053 4.374878 19 C 10.257023 8.804687 8.885856 8.911687 9.307985 20 C 7.326618 5.252783 5.264975 4.935717 5.518677 21 C 8.292914 6.274292 6.496282 6.140172 6.807759 22 C 9.154450 7.337412 7.556620 7.337070 7.927544 23 C 9.149240 7.521011 7.586538 7.531133 7.972086 24 C 8.284403 6.697408 6.568899 6.595301 6.913552 25 C 7.329698 5.518605 5.323143 5.236510 5.600430 26 C 3.208114 2.514707 1.526538 2.538048 3.024284 27 C 3.564563 3.558739 2.535677 3.643533 3.724099 28 C 4.200809 4.696851 3.808453 4.788221 4.728259 29 C 4.530315 5.068423 4.352159 5.131028 5.157483 30 C 4.253847 4.398805 3.849084 4.411459 4.670934 31 C 3.602537 3.127532 2.561935 3.104086 3.626479 32 H 3.136909 4.467183 5.203198 6.642413 7.608457 33 H 1.080328 2.856572 3.534915 4.806204 5.847179 34 H 4.377011 2.652743 1.921840 2.485282 3.042051 35 H 4.872434 2.768513 2.166657 1.091867 2.152501 36 H 8.131038 5.711563 5.879817 4.955601 5.685085 37 H 8.539410 6.435252 6.787937 6.305091 7.081739 38 H 9.981808 8.191590 8.512972 8.264945 8.905309 39 H 8.534220 7.157829 6.911704 7.071103 7.253760 40 H 6.802123 5.056697 4.620842 4.618329 4.826557 41 H 3.854034 3.791416 2.729889 3.896962 3.882063 42 H 5.353806 6.112876 5.435157 6.182502 6.127079 43 H 4.926456 5.088325 4.698009 5.078391 5.374066 44 H 2.743275 1.089571 2.192849 2.803369 4.235701 45 H 3.311737 1.089784 2.179959 2.765787 4.189601 46 H 6.028698 4.213391 2.786891 2.170188 1.092130 47 H 6.793697 4.713662 3.510389 2.169890 1.091983 48 H 5.807214 4.252346 2.822099 2.173956 1.092432 16 17 18 19 20 16 C 0.000000 17 C 2.433057 0.000000 18 C 2.226724 1.365779 0.000000 19 C 7.731811 6.610135 5.699434 0.000000 20 C 3.596620 2.536618 1.474677 4.224838 0.000000 21 C 4.716441 3.033743 2.503706 3.718261 1.401052 22 C 5.972105 4.410177 3.775134 2.452917 2.420791 23 C 6.314249 5.199887 4.264772 1.434669 2.790169 24 C 5.538510 4.938756 3.765057 2.452329 2.421730 25 C 4.156485 3.756129 2.487349 3.717644 1.400915 26 C 3.868701 6.245852 5.759534 10.281673 6.766903 27 C 4.908483 7.274799 6.602739 10.574370 7.424949 28 C 6.157135 8.558774 7.952030 11.921703 8.806261 29 C 6.584503 8.985189 8.566363 12.937299 9.570498 30 C 5.851527 8.178971 7.939725 12.708526 9.076174 31 C 4.500251 6.811848 6.574969 11.446210 7.731975 32 H 6.825019 8.058738 7.127366 8.831129 7.186259 33 H 5.674492 7.575830 7.151610 11.162125 7.997287 34 H 2.485509 4.258316 3.237801 7.111896 3.832698 35 H 2.118209 4.263479 4.325252 9.783386 5.695328 36 H 3.491731 1.079921 2.208901 6.607753 2.939083 37 H 4.822952 2.754021 2.730437 4.583373 2.162539 38 H 6.857842 5.075007 4.647744 2.677239 3.403294 39 H 6.179698 5.874660 4.633359 2.676474 3.404656 40 H 3.781271 4.023439 2.688214 4.590802 2.152659 41 H 4.951368 7.207481 6.361175 9.848338 6.998641 42 H 7.649365 10.051261 9.645586 13.966431 10.646334 43 H 6.481366 8.716215 8.620327 13.580933 9.831400 44 H 3.309253 5.027505 4.865417 9.667256 5.958577 45 H 2.558503 3.910993 3.439787 7.903997 4.325380 46 H 2.775606 4.810196 4.222292 8.632325 5.134352 47 H 2.701522 4.502380 4.435200 9.509435 5.641273 48 H 3.443736 5.718934 5.426108 10.280737 6.560534 21 22 23 24 25 21 C 0.000000 22 C 1.385395 0.000000 23 C 2.407318 1.400578 0.000000 24 C 2.792298 2.430051 1.399769 0.000000 25 C 2.416931 2.790925 2.406267 1.385771 0.000000 26 C 8.017715 9.058084 9.020021 7.934210 6.730791 27 C 8.734802 9.644649 9.410777 8.212820 7.133137 28 C 10.115485 11.029418 10.779285 9.564560 8.505138 29 C 10.838486 11.851993 11.731839 10.576044 9.435587 30 C 10.277234 11.388557 11.429441 10.368796 9.141785 31 C 8.912139 10.044838 10.140186 9.126825 7.869980 32 H 7.959356 8.374917 8.064883 7.297300 6.826977 33 H 8.985842 9.938051 10.000087 9.124478 8.084698 34 H 5.161887 6.042086 5.864109 4.740469 3.562636 35 H 6.786072 8.054422 8.379934 7.533753 6.162593 36 H 2.941507 4.260273 5.269424 5.280677 4.280456 37 H 1.084178 2.132724 3.385332 3.876266 3.404602 38 H 2.145822 1.083841 2.159980 3.412213 3.874746 39 H 3.876360 3.412476 2.159299 1.084067 2.147091 40 H 3.398381 3.874416 3.389337 2.141170 1.083512 41 H 8.330048 9.125138 8.756819 7.503361 6.525513 42 H 11.919180 12.923746 12.779161 11.605311 10.484461 43 H 10.982291 12.145973 12.273074 11.261706 10.002148 44 H 6.887387 8.033244 8.353200 7.611592 6.395190 45 H 5.254740 6.328427 6.603834 5.896349 4.730622 46 H 6.491063 7.483748 7.359209 6.204071 4.969729 47 H 6.842472 8.006158 8.156091 7.189524 5.869837 48 H 7.863166 8.970100 8.967252 7.858939 6.574094 26 27 28 29 30 26 C 0.000000 27 C 1.394185 0.000000 28 C 2.406321 1.385352 0.000000 29 C 2.825940 2.429270 1.385256 0.000000 30 C 2.443607 2.786122 2.380659 1.390096 0.000000 31 C 1.394538 2.378401 2.719929 2.393781 1.384547 32 H 5.555350 5.456303 6.236887 7.032420 7.114191 33 H 3.041406 3.507414 3.884819 3.892395 3.471849 34 H 3.195766 3.615840 4.999854 5.879566 5.632740 35 H 2.739159 4.029312 4.978224 5.021752 4.054005 36 H 7.297802 8.348898 9.626453 10.019692 9.167577 37 H 8.309995 9.164368 10.525982 11.132346 10.448119 38 H 10.025614 10.656822 12.040745 12.830988 12.321133 39 H 8.166957 8.263378 9.568156 10.675071 10.607994 40 H 5.934871 6.222546 7.575725 8.558413 8.356911 41 H 2.146898 1.081633 2.145470 3.402897 3.867639 42 H 3.909040 3.405624 2.148551 1.083271 2.161628 43 H 3.410722 3.868915 3.376939 2.161481 1.083273 44 H 2.763520 3.992994 4.932504 5.002437 4.086854 45 H 3.462165 4.458984 5.682962 6.124410 5.444782 46 H 3.372861 3.751975 4.849710 5.540191 5.286737 47 H 4.022319 4.780124 5.703744 6.009270 5.420166 48 H 2.688422 3.235880 3.993218 4.305426 3.898855 31 32 33 34 35 31 C 0.000000 32 H 6.426602 0.000000 33 H 3.014859 4.167684 0.000000 34 H 4.429705 5.037020 4.940601 0.000000 35 H 2.778086 7.141773 4.709548 3.495117 0.000000 36 H 7.805082 8.882232 8.502815 5.301341 5.208336 37 H 9.065804 8.442347 9.158905 5.701101 6.797179 38 H 10.964953 9.132155 10.765427 7.067428 8.918742 39 H 9.437979 7.318913 9.407183 5.009156 8.072883 40 H 7.140258 6.460225 7.523753 2.764381 5.629182 41 H 3.366846 5.091518 4.077593 3.182820 4.525139 42 H 3.386462 7.790187 4.654444 6.933856 6.027240 43 H 2.136293 7.923874 4.007452 6.552438 4.519286 44 H 2.854593 5.169038 2.707243 3.627879 2.578123 45 H 4.130588 4.608207 3.799547 2.530388 3.105816 46 H 4.280682 7.377594 6.196643 2.601685 3.060616 47 H 4.418005 8.582998 6.760047 3.866113 2.506242 48 H 3.089605 7.820115 5.660178 3.698255 2.473434 36 37 38 39 40 36 H 0.000000 37 H 2.337488 0.000000 38 H 4.724563 2.455294 0.000000 39 H 6.290496 4.960303 4.308206 0.000000 40 H 4.747166 4.301192 4.958246 2.469896 0.000000 41 H 8.284122 8.872298 10.161088 7.448488 5.567205 42 H 11.080863 12.215361 13.906232 11.666674 9.588722 43 H 9.653099 11.067134 13.044814 11.555466 9.261383 44 H 5.917324 6.894869 8.826122 8.140402 5.992197 45 H 4.823866 5.385364 7.148215 6.464102 4.439754 46 H 5.819126 6.921922 8.508372 6.428647 4.087299 47 H 5.391789 7.024152 8.936416 7.604957 5.204184 48 H 6.715022 8.138605 9.957840 8.124159 5.736842 41 42 43 44 45 41 H 0.000000 42 H 4.288239 0.000000 43 H 4.950524 2.516978 0.000000 44 H 4.467983 5.999218 4.574333 0.000000 45 H 4.520283 7.179565 6.108361 1.769166 0.000000 46 H 3.601447 6.504083 6.110045 4.763834 4.383376 47 H 4.962589 6.930465 5.986415 4.908163 4.846649 48 H 3.589896 5.208183 4.591641 4.454333 4.757301 46 47 48 46 H 0.000000 47 H 1.775804 0.000000 48 H 1.775713 1.770411 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344514 0.0731523 0.0651067 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4207729439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.3783286020 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.020844 0.005833 -0.007265 Rot= 1.000000 -0.000109 0.000535 -0.000384 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3655 3550. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3669 3568. Error on total polarization charges = 0.01033 SCF Done: E(RwB97XD) = -1794.99692627 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000146247 0.000705037 -0.000237448 2 9 -0.000088831 0.001348816 0.000039876 3 9 -0.000681144 0.000141800 0.000308449 4 8 -0.001242485 -0.000946343 0.001593815 5 7 0.001123479 -0.000392968 0.001094641 6 7 -0.000411883 -0.001873640 0.001280454 7 7 -0.000763756 0.000662491 -0.000861921 8 7 0.000181216 0.000072801 -0.001053871 9 7 -0.000246331 0.000401029 -0.000788937 10 6 -0.003050712 0.000262461 -0.001522087 11 6 0.001951305 0.000881403 0.000426528 12 6 0.001695676 0.000110177 -0.000362692 13 6 -0.000928723 0.000040217 -0.000002438 14 6 0.000093286 -0.000005258 0.000728948 15 6 0.000200265 -0.000029544 0.000224615 16 6 -0.000084191 -0.000957489 0.000021661 17 6 -0.000083169 -0.000124966 -0.000290185 18 6 0.000745942 -0.000141195 -0.000229265 19 6 0.000303844 -0.000725664 0.001537782 20 6 0.000397039 -0.000084207 0.000057090 21 6 0.000402129 -0.000298066 -0.000854729 22 6 0.000564023 -0.000171460 -0.000713333 23 6 0.000230272 0.000110829 -0.000231424 24 6 -0.000786072 0.000248434 0.000667730 25 6 -0.000749354 0.000269063 0.000217492 26 6 -0.000230942 -0.001065842 -0.000450377 27 6 0.000029804 0.000133287 0.000369630 28 6 0.000525197 0.000042689 -0.000176827 29 6 0.000271251 -0.000219920 -0.000125638 30 6 -0.000018057 -0.000102578 0.000230574 31 6 0.000140945 0.000274696 0.000010910 32 1 -0.000324172 -0.000076025 -0.000154911 33 1 0.000287824 0.000078046 -0.000351610 34 1 0.000661034 0.001095638 -0.000123423 35 1 0.000306978 -0.000296680 0.000339025 36 1 0.000074033 -0.000031612 -0.000105962 37 1 -0.000132769 0.000159132 -0.000106148 38 1 0.000326892 -0.000123266 0.000041358 39 1 0.000001901 0.000025275 0.000286313 40 1 -0.000204394 0.000168988 -0.000031110 41 1 0.000067696 0.000035855 0.000109569 42 1 0.000096964 -0.000049033 0.000079435 43 1 -0.000103767 0.000004238 0.000065914 44 1 -0.000511724 0.000551864 -0.000853250 45 1 0.000236945 0.000042944 0.000066366 46 1 -0.000143862 0.000003587 -0.000202849 47 1 -0.000192830 -0.000200923 -0.000014543 48 1 0.000209476 0.000045881 0.000046804 ------------------------------------------------------------------- Cartesian Forces: Max 0.003050712 RMS 0.000621375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002573892 RMS 0.000603508 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 1.15D-04 DEPred=-3.12D-04 R=-3.70D-01 Trust test=-3.70D-01 RLast= 2.06D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00229 0.00281 0.00301 0.00562 0.00742 Eigenvalues --- 0.01026 0.01103 0.01248 0.01444 0.01515 Eigenvalues --- 0.01611 0.01694 0.01703 0.01780 0.01797 Eigenvalues --- 0.02030 0.02098 0.02108 0.02157 0.02163 Eigenvalues --- 0.02190 0.02191 0.02197 0.02208 0.02216 Eigenvalues --- 0.02220 0.02223 0.02242 0.02251 0.02258 Eigenvalues --- 0.02261 0.02272 0.02277 0.02369 0.02454 Eigenvalues --- 0.02471 0.02527 0.02570 0.04218 0.04474 Eigenvalues --- 0.04758 0.05374 0.05459 0.05559 0.05618 Eigenvalues --- 0.05807 0.06609 0.07288 0.09465 0.12550 Eigenvalues --- 0.14981 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16052 0.16584 Eigenvalues --- 0.17412 0.17661 0.19669 0.21947 0.22108 Eigenvalues --- 0.22365 0.22729 0.23341 0.23512 0.23719 Eigenvalues --- 0.23759 0.24438 0.24636 0.24872 0.24977 Eigenvalues --- 0.24997 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.26055 0.27223 0.28471 0.28944 0.29002 Eigenvalues --- 0.30649 0.31444 0.32966 0.34168 0.34503 Eigenvalues --- 0.34541 0.34626 0.34649 0.34829 0.35167 Eigenvalues --- 0.35402 0.35472 0.35505 0.35555 0.35563 Eigenvalues --- 0.35595 0.35629 0.35821 0.35906 0.36031 Eigenvalues --- 0.36227 0.38354 0.40136 0.41956 0.42608 Eigenvalues --- 0.43188 0.43246 0.44292 0.45836 0.46291 Eigenvalues --- 0.46802 0.46826 0.46960 0.47146 0.47519 Eigenvalues --- 0.47928 0.48150 0.48315 0.49800 0.51835 Eigenvalues --- 0.52181 0.53680 0.54030 0.56019 0.59537 Eigenvalues --- 0.62499 0.64321 1.28227 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.05857778D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.41267 0.52208 0.06525 Iteration 1 RMS(Cart)= 0.10998081 RMS(Int)= 0.00122711 Iteration 2 RMS(Cart)= 0.00355176 RMS(Int)= 0.00000500 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000494 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27722 -0.00045 0.00184 -0.00397 -0.00213 3.27509 R2 3.24532 0.00038 0.00094 -0.00139 -0.00045 3.24488 R3 2.55864 0.00039 0.00147 -0.00256 -0.00109 2.55755 R4 2.54314 -0.00075 -0.00330 0.00585 0.00256 2.54569 R5 2.65584 -0.00032 -0.00296 0.00541 0.00245 2.65829 R6 1.84124 -0.00074 -0.00248 0.00433 0.00185 1.84308 R7 2.55740 -0.00153 -0.00042 -0.00005 -0.00047 2.55692 R8 2.53839 0.00114 0.00203 -0.00317 -0.00114 2.53725 R9 2.73890 -0.00125 -0.00347 0.00563 0.00215 2.74106 R10 2.49432 -0.00002 -0.00026 0.00047 0.00021 2.49453 R11 2.56974 -0.00016 -0.00017 0.00019 0.00002 2.56976 R12 2.50051 -0.00257 -0.00263 0.00366 0.00103 2.50154 R13 2.46236 -0.00054 -0.00129 0.00220 0.00092 2.46328 R14 2.60833 -0.00060 -0.00061 0.00078 0.00017 2.60850 R15 2.19253 -0.00082 -0.00054 0.00082 0.00028 2.19281 R16 2.04309 -0.00036 -0.00026 0.00017 -0.00009 2.04300 R17 2.04152 0.00008 0.00031 -0.00053 -0.00022 2.04131 R18 2.93758 -0.00060 -0.00083 0.00094 0.00011 2.93770 R19 2.05899 0.00088 0.00087 -0.00086 0.00001 2.05900 R20 2.05939 0.00003 0.00068 -0.00128 -0.00059 2.05880 R21 2.95665 -0.00061 -0.00177 0.00279 0.00103 2.95767 R22 2.88474 -0.00024 0.00094 -0.00212 -0.00118 2.88356 R23 2.90134 0.00011 -0.00006 0.00024 0.00018 2.90152 R24 2.84911 -0.00164 -0.00218 0.00266 0.00049 2.84960 R25 2.06333 -0.00049 0.00033 -0.00103 -0.00070 2.06263 R26 2.06383 -0.00015 -0.00022 0.00027 0.00006 2.06388 R27 2.06355 0.00027 0.00032 -0.00036 -0.00004 2.06351 R28 2.06440 -0.00003 0.00000 -0.00002 -0.00003 2.06437 R29 2.58095 0.00049 0.00031 -0.00031 0.00000 2.58095 R30 2.04075 -0.00012 -0.00010 0.00009 -0.00001 2.04074 R31 2.78673 0.00013 -0.00015 0.00040 0.00025 2.78699 R32 2.71113 0.00063 0.00076 -0.00095 -0.00019 2.71094 R33 2.64761 -0.00075 -0.00086 0.00112 0.00026 2.64787 R34 2.64735 -0.00106 -0.00099 0.00116 0.00017 2.64751 R35 2.61802 0.00039 -0.00008 0.00041 0.00033 2.61834 R36 2.04880 0.00013 0.00038 -0.00060 -0.00022 2.04858 R37 2.64671 -0.00097 -0.00067 0.00061 -0.00006 2.64665 R38 2.04816 -0.00002 0.00017 -0.00034 -0.00017 2.04799 R39 2.64518 -0.00059 -0.00061 0.00075 0.00014 2.64532 R40 2.61873 0.00047 0.00002 0.00027 0.00029 2.61902 R41 2.04859 -0.00011 0.00009 -0.00026 -0.00018 2.04841 R42 2.04754 0.00000 0.00009 -0.00017 -0.00008 2.04746 R43 2.63463 -0.00028 -0.00017 0.00012 -0.00005 2.63458 R44 2.63529 0.00075 0.00022 0.00008 0.00030 2.63559 R45 2.61794 -0.00026 0.00034 -0.00085 -0.00050 2.61743 R46 2.04399 0.00007 -0.00008 0.00021 0.00014 2.04413 R47 2.61775 -0.00037 0.00016 -0.00057 -0.00041 2.61735 R48 2.62690 0.00020 -0.00004 0.00021 0.00017 2.62707 R49 2.04708 -0.00008 0.00000 -0.00007 -0.00007 2.04701 R50 2.61641 -0.00015 -0.00028 0.00046 0.00018 2.61659 R51 2.04709 0.00006 0.00013 -0.00020 -0.00007 2.04702 A1 1.56457 -0.00088 -0.00140 0.00168 0.00028 1.56485 A2 1.85540 0.00020 0.00410 -0.00734 -0.00324 1.85216 A3 1.91046 0.00111 -0.00020 0.00186 0.00166 1.91212 A4 2.11254 -0.00063 -0.00213 0.00318 0.00105 2.11359 A5 2.25788 -0.00049 0.00207 -0.00454 -0.00246 2.25542 A6 1.79364 -0.00240 -0.00061 -0.00190 -0.00251 1.79113 A7 1.78904 -0.00140 0.00025 -0.00258 -0.00234 1.78670 A8 1.95711 -0.00024 -0.00050 0.00065 0.00015 1.95726 A9 2.00333 0.00239 0.00059 0.00219 0.00278 2.00611 A10 2.12578 -0.00124 -0.00013 -0.00150 -0.00162 2.12415 A11 2.15404 -0.00115 -0.00046 -0.00070 -0.00116 2.15288 A12 1.92829 0.00029 -0.00004 0.00044 0.00041 1.92869 A13 2.14295 0.00022 -0.00021 0.00095 0.00075 2.14370 A14 2.21186 -0.00051 0.00029 -0.00148 -0.00120 2.21067 A15 1.95286 0.00055 -0.00095 0.00244 0.00149 1.95436 A16 1.90325 -0.00021 0.00209 -0.00510 -0.00301 1.90024 A17 1.86005 -0.00024 -0.00048 0.00093 0.00045 1.86050 A18 1.93446 -0.00053 -0.00307 0.00424 0.00117 1.93564 A19 1.91650 0.00010 0.00146 -0.00191 -0.00045 1.91606 A20 1.89440 0.00034 0.00112 -0.00085 0.00027 1.89467 A21 1.91366 0.00013 0.00111 -0.00282 -0.00171 1.91194 A22 1.92993 -0.00128 -0.00501 0.00711 0.00211 1.93203 A23 1.87013 0.00051 0.00088 -0.00153 -0.00067 1.86946 A24 1.91364 0.00115 0.00038 0.00184 0.00222 1.91586 A25 1.90951 -0.00143 -0.00133 0.00044 -0.00088 1.90862 A26 1.92648 0.00088 0.00398 -0.00517 -0.00119 1.92529 A27 1.94396 0.00057 -0.00125 0.00163 0.00041 1.94436 A28 1.92933 -0.00075 -0.00672 0.01040 0.00369 1.93302 A29 1.88449 0.00009 0.00304 -0.00431 -0.00129 1.88320 A30 1.91835 -0.00061 -0.00075 -0.00129 -0.00201 1.91634 A31 1.89999 -0.00019 0.00284 -0.00498 -0.00215 1.89784 A32 1.88627 0.00092 0.00316 -0.00185 0.00130 1.88757 A33 1.92391 0.00025 -0.00152 0.00329 0.00177 1.92569 A34 1.92366 0.00013 0.00143 -0.00229 -0.00086 1.92279 A35 1.92881 -0.00017 -0.00013 -0.00018 -0.00031 1.92850 A36 1.89876 -0.00013 0.00058 -0.00115 -0.00057 1.89819 A37 1.89804 -0.00014 -0.00104 0.00143 0.00039 1.89843 A38 1.88992 0.00005 0.00071 -0.00115 -0.00044 1.88948 A39 1.98364 0.00106 0.00122 -0.00124 -0.00001 1.98363 A40 2.14246 0.00146 -0.00038 0.00238 0.00201 2.14447 A41 2.15694 -0.00253 -0.00076 -0.00151 -0.00226 2.15468 A42 1.92489 0.00046 0.00033 0.00008 0.00042 1.92531 A43 2.11040 -0.00021 0.00103 -0.00224 -0.00122 2.10919 A44 2.24766 -0.00026 -0.00136 0.00218 0.00082 2.24848 A45 1.99445 -0.00041 0.00037 -0.00126 -0.00089 1.99356 A46 2.08137 0.00023 -0.00039 0.00105 0.00066 2.08203 A47 2.20734 0.00018 0.00001 0.00021 0.00022 2.20756 A48 2.11261 0.00020 0.00074 -0.00116 -0.00041 2.11219 A49 2.08987 0.00022 -0.00015 0.00058 0.00043 2.09030 A50 2.08071 -0.00041 -0.00059 0.00057 -0.00002 2.08069 A51 2.10542 0.00029 0.00039 -0.00036 0.00003 2.10545 A52 2.10171 -0.00033 -0.00111 0.00156 0.00045 2.10216 A53 2.07594 0.00003 0.00070 -0.00117 -0.00047 2.07547 A54 2.08664 0.00032 0.00091 -0.00132 -0.00040 2.08624 A55 2.09785 0.00020 0.00118 -0.00175 -0.00057 2.09728 A56 2.09865 -0.00052 -0.00209 0.00307 0.00097 2.09963 A57 2.09082 0.00014 0.00048 -0.00072 -0.00023 2.09059 A58 2.09097 0.00062 0.00150 -0.00206 -0.00056 2.09041 A59 2.10139 -0.00076 -0.00198 0.00278 0.00080 2.10218 A60 2.08568 0.00054 0.00158 -0.00226 -0.00068 2.08500 A61 2.09842 -0.00054 -0.00207 0.00304 0.00097 2.09939 A62 2.09908 0.00000 0.00049 -0.00078 -0.00029 2.09879 A63 2.10648 0.00003 -0.00031 0.00061 0.00030 2.10678 A64 2.08660 -0.00028 -0.00141 0.00216 0.00075 2.08736 A65 2.09007 0.00025 0.00173 -0.00278 -0.00105 2.08902 A66 2.10182 -0.00165 -0.00129 0.00031 -0.00096 2.10086 A67 2.13826 0.00156 0.00093 -0.00002 0.00092 2.13918 A68 2.04289 0.00008 0.00017 -0.00019 -0.00001 2.04288 A69 2.09320 0.00013 0.00051 -0.00083 -0.00032 2.09288 A70 2.08961 -0.00012 -0.00111 0.00190 0.00080 2.09041 A71 2.10037 -0.00001 0.00058 -0.00106 -0.00047 2.09989 A72 2.06827 0.00010 0.00131 -0.00233 -0.00102 2.06725 A73 2.07658 -0.00013 -0.00020 0.00026 0.00006 2.07664 A74 2.13833 0.00003 -0.00111 0.00207 0.00096 2.13929 A75 2.06189 0.00003 0.00079 -0.00152 -0.00072 2.06117 A76 2.10337 -0.00012 -0.00179 0.00321 0.00142 2.10478 A77 2.11792 0.00009 0.00100 -0.00169 -0.00069 2.11723 A78 2.08131 0.00017 -0.00003 0.00033 0.00030 2.08160 A79 2.11767 0.00002 0.00094 -0.00170 -0.00077 2.11691 A80 2.08421 -0.00020 -0.00091 0.00137 0.00047 2.08467 A81 2.08210 0.00114 0.00119 -0.00096 0.00023 2.08233 A82 2.05235 -0.00070 -0.00090 0.00082 -0.00008 2.05227 A83 2.14871 -0.00044 -0.00032 0.00013 -0.00019 2.14852 A84 3.13242 0.00082 0.00797 -0.00013 0.00783 3.14026 A85 3.14689 -0.00033 -0.00591 0.00547 -0.00044 3.14644 D1 0.00556 -0.00018 -0.00548 0.00802 0.00255 0.00810 D2 3.12946 -0.00031 0.00485 -0.01446 -0.00964 3.11983 D3 0.00381 0.00015 0.00376 -0.00481 -0.00104 0.00277 D4 -3.11666 0.00008 0.00361 -0.00559 -0.00198 -3.11864 D5 1.26369 0.00006 -0.03061 0.04844 0.01782 1.28151 D6 -0.84843 -0.00063 -0.02861 0.04343 0.01481 -0.83361 D7 -2.94875 -0.00128 -0.03109 0.04654 0.01545 -2.93330 D8 0.00420 0.00011 0.00146 -0.00150 -0.00004 0.00416 D9 3.07944 0.00009 -0.00202 0.00550 0.00347 3.08291 D10 -0.00544 -0.00011 -0.00102 0.00067 -0.00035 -0.00579 D11 -3.13438 -0.00018 -0.00518 0.00785 0.00267 -3.13171 D12 -3.07348 -0.00009 0.00309 -0.00751 -0.00443 -3.07791 D13 0.08076 -0.00016 -0.00107 -0.00033 -0.00140 0.07936 D14 -1.58698 -0.00026 -0.01180 0.02126 0.00946 -1.57752 D15 2.54987 0.00019 -0.00874 0.01782 0.00908 2.55895 D16 0.50812 0.00003 -0.01086 0.02092 0.01005 0.51817 D17 1.47366 -0.00022 -0.01622 0.03015 0.01394 1.48760 D18 -0.67267 0.00023 -0.01315 0.02671 0.01356 -0.65911 D19 -2.71443 0.00007 -0.01528 0.02982 0.01454 -2.69989 D20 -0.00174 -0.00008 -0.00149 0.00191 0.00041 -0.00132 D21 3.13124 0.00001 -0.00020 0.00059 0.00039 3.13163 D22 -0.00138 0.00002 0.00091 -0.00152 -0.00061 -0.00199 D23 -3.13420 -0.00008 -0.00040 -0.00018 -0.00058 -3.13478 D24 0.00404 0.00005 0.00010 0.00046 0.00055 0.00459 D25 3.13236 0.00013 0.00446 -0.00706 -0.00260 3.12976 D26 -0.01331 0.00015 0.00558 -0.00888 -0.00330 -0.01661 D27 -3.13704 0.00024 -0.00484 0.01377 0.00891 -3.12814 D28 0.01658 -0.00004 -0.00260 0.00510 0.00249 0.01907 D29 -3.13376 -0.00008 -0.00348 0.00567 0.00218 -3.13158 D30 0.96260 0.00034 0.00178 -0.00251 -0.00074 0.96186 D31 3.08453 -0.00043 -0.00347 0.00567 0.00220 3.08673 D32 -1.08362 0.00048 0.00085 0.00072 0.00157 -1.08205 D33 3.09113 0.00008 0.00163 -0.00435 -0.00272 3.08841 D34 -1.07012 -0.00069 -0.00362 0.00383 0.00021 -1.06991 D35 1.04491 0.00021 0.00070 -0.00111 -0.00041 1.04450 D36 -1.09914 0.00023 0.00201 -0.00395 -0.00194 -1.10108 D37 1.02279 -0.00054 -0.00323 0.00423 0.00100 1.02379 D38 3.13782 0.00036 0.00109 -0.00071 0.00037 3.13820 D39 -1.00597 -0.00054 -0.01880 -0.06605 -0.08485 -1.09082 D40 1.13207 -0.00145 -0.02526 -0.05926 -0.08454 1.04754 D41 -3.09114 -0.00070 -0.02347 -0.05817 -0.08164 3.11040 D42 -3.11810 -0.00063 -0.01724 -0.06830 -0.08553 3.07956 D43 -0.98006 -0.00154 -0.02370 -0.06151 -0.08522 -1.06527 D44 1.07992 -0.00080 -0.02190 -0.06042 -0.08232 0.99760 D45 1.06032 -0.00015 -0.01837 -0.06674 -0.08510 0.97522 D46 -3.08482 -0.00106 -0.02483 -0.05996 -0.08479 3.11357 D47 -1.02485 -0.00032 -0.02304 -0.05887 -0.08190 -1.10675 D48 -0.05930 0.00035 0.02252 0.00318 0.02570 -0.03361 D49 3.10509 0.00083 0.03040 -0.00198 0.02842 3.13351 D50 2.01413 0.00002 0.02362 -0.00083 0.02279 2.03692 D51 -1.10467 0.00050 0.03150 -0.00598 0.02552 -1.07915 D52 -2.16182 0.00108 0.02576 -0.00153 0.02423 -2.13758 D53 1.00257 0.00156 0.03364 -0.00669 0.02696 1.02953 D54 1.01588 -0.00048 -0.00881 0.01701 0.00821 1.02408 D55 3.11209 -0.00040 -0.00815 0.01623 0.00808 3.12016 D56 -1.08275 -0.00036 -0.00644 0.01321 0.00678 -1.07598 D57 -1.12848 0.00051 0.00108 0.00357 0.00464 -1.12384 D58 0.96773 0.00059 0.00173 0.00278 0.00451 0.97224 D59 3.05608 0.00063 0.00344 -0.00023 0.00321 3.05929 D60 3.09181 -0.00014 -0.00401 0.00952 0.00551 3.09732 D61 -1.09516 -0.00006 -0.00336 0.00873 0.00537 -1.08979 D62 0.99318 -0.00002 -0.00164 0.00572 0.00407 0.99726 D63 2.39406 -0.00007 -0.00553 0.00198 -0.00354 2.39052 D64 -0.76698 -0.00017 0.00582 -0.02273 -0.01689 -0.78387 D65 -1.73617 -0.00028 -0.01212 0.01023 -0.00190 -1.73807 D66 1.38597 -0.00038 -0.00076 -0.01448 -0.01525 1.37072 D67 0.33518 -0.00031 -0.00724 0.00238 -0.00487 0.33031 D68 -2.82586 -0.00041 0.00411 -0.02232 -0.01821 -2.84407 D69 -0.01209 -0.00010 -0.00155 0.00100 -0.00054 -0.01263 D70 3.13900 -0.00006 -0.00059 0.00037 -0.00021 3.13878 D71 3.10626 -0.00002 -0.00133 0.00178 0.00045 3.10671 D72 -0.02584 0.00002 -0.00038 0.00116 0.00078 -0.02506 D73 2.82541 0.00006 -0.00054 0.00252 0.00198 2.82739 D74 -0.31343 0.00004 -0.00129 0.00358 0.00230 -0.31114 D75 -0.32610 0.00001 -0.00154 0.00316 0.00162 -0.32447 D76 2.81824 -0.00001 -0.00228 0.00422 0.00194 2.82019 D77 3.13322 -0.00002 -0.00183 0.00317 0.00134 3.13457 D78 -0.02503 -0.00006 -0.00329 0.00539 0.00210 -0.02293 D79 -0.01110 0.00000 -0.00109 0.00211 0.00103 -0.01008 D80 3.11383 -0.00003 -0.00254 0.00433 0.00179 3.11561 D81 -3.13721 0.00003 0.00190 -0.00316 -0.00126 -3.13847 D82 -0.00306 0.00005 0.00287 -0.00471 -0.00183 -0.00489 D83 0.00708 0.00001 0.00117 -0.00211 -0.00094 0.00613 D84 3.14123 0.00003 0.00214 -0.00366 -0.00152 3.13971 D85 0.00786 -0.00002 -0.00006 -0.00017 -0.00023 0.00762 D86 3.14002 -0.00002 -0.00028 0.00024 -0.00004 3.13998 D87 -3.11731 0.00002 0.00139 -0.00238 -0.00099 -3.11830 D88 0.01485 0.00002 0.00117 -0.00197 -0.00080 0.01405 D89 3.13710 0.00003 0.00148 -0.00240 -0.00092 3.13618 D90 -0.00053 0.00003 0.00115 -0.00181 -0.00066 -0.00119 D91 0.00494 0.00003 0.00168 -0.00278 -0.00110 0.00384 D92 -3.13269 0.00003 0.00135 -0.00219 -0.00084 -3.13353 D93 -3.14106 -0.00002 -0.00140 0.00239 0.00100 -3.14006 D94 0.00457 -0.00004 -0.00191 0.00309 0.00117 0.00575 D95 -0.00344 -0.00002 -0.00107 0.00181 0.00074 -0.00269 D96 -3.14099 -0.00004 -0.00158 0.00250 0.00092 -3.14007 D97 0.00011 0.00000 -0.00010 0.00017 0.00007 0.00017 D98 -3.13403 -0.00002 -0.00106 0.00169 0.00063 -3.13340 D99 3.13765 0.00002 0.00041 -0.00052 -0.00011 3.13755 D100 0.00352 0.00000 -0.00055 0.00101 0.00046 0.00398 D101 -3.11179 0.00008 0.00283 -0.00244 0.00039 -3.11140 D102 0.02555 0.00017 0.00124 0.00201 0.00325 0.02880 D103 0.00822 -0.00036 -0.00462 0.00244 -0.00217 0.00604 D104 -3.13762 -0.00026 -0.00621 0.00689 0.00068 -3.13694 D105 -0.02306 0.00041 -0.00107 0.00576 0.00469 -0.01838 D106 3.11059 -0.00015 -0.00371 0.00359 -0.00011 3.11049 D107 3.14060 0.00090 0.00659 0.00075 0.00734 -3.13525 D108 -0.00893 0.00034 0.00396 -0.00141 0.00255 -0.00638 D109 3.13642 0.00015 0.00224 -0.00176 0.00048 3.13690 D110 -0.00228 0.00012 0.00233 -0.00213 0.00020 -0.00208 D111 -0.00090 0.00006 0.00385 -0.00624 -0.00239 -0.00330 D112 -3.13960 0.00003 0.00394 -0.00662 -0.00268 3.14091 D113 3.14100 0.00012 0.00102 0.00023 0.00125 -3.14093 D114 0.00171 -0.00008 -0.00106 0.00104 -0.00002 0.00169 D115 -0.00350 0.00015 0.00093 0.00060 0.00153 -0.00197 D116 3.14040 -0.00005 -0.00115 0.00141 0.00026 3.14066 D117 0.00297 -0.00017 -0.00169 0.00049 -0.00120 0.00178 D118 -3.13868 -0.00030 -0.00213 -0.00058 -0.00271 -3.14139 D119 -3.14095 0.00003 0.00041 -0.00032 0.00009 -3.14086 D120 0.00059 -0.00010 -0.00003 -0.00139 -0.00142 -0.00083 D121 3.13713 -0.00062 -0.00338 -0.00220 -0.00558 3.13155 D122 0.00335 -0.00008 -0.00080 -0.00006 -0.00086 0.00249 D123 -0.00441 -0.00049 -0.00294 -0.00115 -0.00409 -0.00850 D124 -3.13819 0.00005 -0.00037 0.00099 0.00062 -3.13757 Item Value Threshold Converged? Maximum Force 0.002574 0.000002 NO RMS Force 0.000604 0.000001 NO Maximum Displacement 0.428662 0.000006 NO RMS Displacement 0.110557 0.000004 NO Predicted change in Energy=-3.698453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993259 7.918042 6.702666 2 9 0 -2.005504 10.787341 2.796962 3 9 0 2.455779 9.411931 0.044167 4 8 0 1.072760 8.435507 4.527688 5 7 0 1.105854 11.234820 5.060803 6 7 0 2.144189 10.995522 5.894700 7 7 0 2.683264 12.606647 4.404939 8 7 0 -0.509459 7.363841 6.504824 9 7 0 3.794040 4.218860 11.953707 10 6 0 3.061786 11.840480 5.462732 11 6 0 1.446573 12.190659 4.181595 12 6 0 -0.114093 10.454180 5.140139 13 6 0 -0.065026 9.202926 4.218935 14 6 0 -1.369251 8.357727 4.404077 15 6 0 -1.400071 7.157900 3.446488 16 6 0 -1.497608 7.878209 5.827973 17 6 0 -2.209268 7.208025 8.055335 18 6 0 -0.890099 6.988923 7.777592 19 6 0 3.002385 4.690779 11.248678 20 6 0 0.110999 6.398865 8.685722 21 6 0 -0.108999 6.349214 10.068643 22 6 0 0.833353 5.785530 10.913647 23 6 0 2.020106 5.269575 10.377983 24 6 0 2.256524 5.319384 8.999147 25 6 0 1.303967 5.881622 8.164092 26 6 0 0.075112 9.649374 2.766540 27 6 0 1.210471 9.311084 2.031557 28 6 0 1.344224 9.751582 0.725212 29 6 0 0.383358 10.527024 0.097705 30 6 0 -0.756001 10.867401 0.817861 31 6 0 -0.888413 10.426208 2.123635 32 1 0 4.033664 11.912006 5.930848 33 1 0 0.771069 12.554607 3.421269 34 1 0 0.883179 8.000944 5.380014 35 1 0 -2.221448 9.003460 4.184644 36 1 0 -2.758676 6.978715 8.956323 37 1 0 -1.014195 6.765215 10.496137 38 1 0 0.656051 5.752473 11.982286 39 1 0 3.175316 4.918001 8.587186 40 1 0 1.479723 5.915226 7.095503 41 1 0 1.983794 8.706255 2.485692 42 1 0 0.521373 10.854804 -0.925479 43 1 0 -1.540125 11.471483 0.377823 44 1 0 -0.958656 11.092965 4.883551 45 1 0 -0.217623 10.143269 6.179158 46 1 0 -0.532037 6.516510 3.613674 47 1 0 -2.306641 6.570890 3.607516 48 1 0 -1.391824 7.497003 2.408068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.946015 0.000000 3 F 8.732659 5.419657 0.000000 4 O 4.640131 4.242905 4.792506 0.000000 5 N 5.522632 3.873727 5.505621 2.849818 0.000000 6 N 6.042935 5.182593 6.069069 3.093600 1.353066 7 N 7.712683 5.280152 5.410572 4.472940 2.190956 8 N 2.552556 5.263719 7.397797 2.749718 4.436092 9 N 9.344775 12.673817 13.061244 8.962770 10.196184 10 C 7.320282 5.821757 5.968748 4.052699 2.086633 11 C 6.657565 3.975342 5.085090 3.789549 1.342655 12 C 4.142835 3.029672 5.801677 2.420487 1.450505 13 C 4.048999 2.880596 4.881274 1.406704 2.491645 14 C 2.848550 2.981722 5.894999 2.446374 3.851636 15 C 3.703884 3.736479 5.614626 2.985995 5.050441 16 C 1.733103 4.231789 7.171750 2.933959 4.316643 17 C 1.717114 6.364237 9.528835 4.972194 6.014344 18 C 2.538112 6.362294 8.767653 4.062917 5.421477 19 C 8.187136 11.561942 12.170830 7.932095 9.203863 20 C 3.984574 7.643023 9.447383 4.728863 6.125050 21 C 4.702125 8.727602 10.791128 6.037495 7.100949 22 C 6.076424 9.947753 11.572755 6.918104 8.001550 23 C 6.756935 10.204075 11.141664 6.719118 8.043159 24 C 6.291826 9.302179 9.847858 5.577227 7.199096 25 C 4.974830 7.989040 8.928770 4.449632 6.190831 26 C 5.282566 2.371678 3.624261 2.360173 2.973166 27 C 6.436706 3.620452 2.347484 2.648825 3.589992 28 C 7.609572 4.072545 1.347122 4.032936 4.588482 29 C 7.863449 3.613919 2.353981 4.947167 5.065108 30 C 6.952335 2.341902 3.610059 4.798051 4.648017 31 C 5.629281 1.353395 4.066517 3.686267 3.641142 32 H 8.119427 6.896206 6.587345 4.777222 3.128519 33 H 6.814357 3.349976 4.911158 4.275764 2.131195 34 H 4.096713 4.772908 5.738922 0.975318 3.257213 35 H 2.848554 2.270358 6.259941 3.360366 4.100922 36 H 2.452822 7.280840 10.608375 6.034481 6.944358 37 H 4.431267 8.742853 11.326496 6.539697 7.349478 38 H 6.773592 10.807587 12.615441 7.933684 8.841119 39 H 7.113578 9.737389 9.679686 5.768285 7.524644 40 H 4.916622 7.373043 7.931013 3.620926 5.707702 41 H 6.570785 4.510244 2.584916 2.252340 3.714246 42 H 8.897517 4.499581 2.600774 5.991165 6.026741 43 H 7.398796 2.556729 4.507808 5.767643 5.384006 44 H 4.186756 2.354389 6.156613 3.363833 2.076955 45 H 3.595810 3.879510 6.732017 2.703496 2.047875 46 H 4.190917 4.591091 5.481960 2.663334 5.199935 47 H 3.444738 4.304201 6.591633 3.967855 5.958978 48 H 4.602765 3.369594 4.905000 3.383453 5.219835 6 7 8 9 10 6 N 0.000000 7 N 2.259583 0.000000 8 N 4.539076 6.487682 0.000000 9 N 9.238870 11.338990 7.622424 0.000000 10 C 1.320051 1.359859 5.820657 10.037831 0.000000 11 C 2.202215 1.323757 5.702774 11.378309 2.091136 12 C 2.441772 3.605391 3.401304 10.028830 3.480244 13 C 3.301851 4.378700 2.967329 9.977976 4.275590 14 C 4.639416 5.871644 2.477940 10.039258 5.734493 15 C 5.769130 6.876125 3.192024 10.391801 6.774951 16 C 4.794245 6.470151 1.303510 8.883524 6.051535 17 C 6.161661 8.149072 2.306017 7.757070 7.480992 18 C 5.367031 7.463413 1.380359 6.859617 6.671849 19 C 8.315729 10.468981 6.479387 1.160385 9.197767 20 C 5.749167 7.967321 2.464237 5.384881 6.978967 21 C 6.639792 8.889868 3.727016 4.829658 7.837237 22 C 7.352016 9.607970 4.871544 3.507399 8.446349 23 C 7.273355 9.484180 5.077993 2.594948 8.271734 24 C 6.470607 8.625141 4.248779 3.507782 7.461861 25 C 5.657569 7.826855 2.870307 4.829744 6.774605 26 C 3.984794 4.269926 4.420424 11.301547 4.581552 27 C 4.316600 4.320046 5.173010 11.447910 4.647384 28 C 5.376890 4.846113 6.522374 12.755066 5.455054 29 C 6.076608 5.307227 7.200973 13.856062 6.138620 30 C 5.848232 5.265040 6.684104 13.744564 6.090748 31 C 4.872548 4.766082 5.358779 12.533430 5.362257 32 H 2.100325 2.152790 6.454086 9.773267 1.081108 33 H 3.230181 2.151001 6.171881 12.305508 3.150386 34 H 3.289763 5.040196 1.900142 8.123467 4.415337 35 H 5.094251 6.089966 3.317000 10.928716 6.131456 36 H 7.038918 9.055575 3.349201 7.716165 8.349833 37 H 7.003150 9.213915 4.067394 5.632722 8.228432 38 H 8.170852 10.416597 5.827308 3.492816 9.238829 39 H 6.726736 8.766333 4.888347 3.493577 7.595777 40 H 5.262400 7.311823 2.530659 5.642329 6.346455 41 H 4.109478 4.402934 4.916483 10.632828 4.455133 42 H 7.012003 6.012993 8.273986 14.853268 6.945106 43 H 6.651064 5.945021 7.448164 14.664753 6.868046 44 H 3.264899 3.972894 4.091048 10.946623 4.130155 45 H 2.526936 4.198956 2.813618 9.194427 3.761424 46 H 5.694455 6.932101 3.012844 9.672141 6.684253 47 H 6.679706 7.871811 3.500432 10.602324 7.747930 48 H 6.074507 6.833908 4.192816 11.347187 6.930469 11 12 13 14 15 11 C 0.000000 12 C 2.523856 0.000000 13 C 3.348563 1.554561 0.000000 14 C 4.761274 2.551925 1.565133 0.000000 15 C 5.828587 3.922710 2.561474 1.535418 0.000000 16 C 5.475034 3.003807 2.529065 1.507943 2.489945 17 C 7.293674 4.840005 4.826528 3.919072 4.679614 18 C 6.741609 4.423386 4.271603 3.672031 4.364297 19 C 10.421727 8.957871 8.898638 8.911019 9.292065 20 C 7.457600 5.391419 5.276924 4.935662 5.505365 21 C 8.437986 6.414119 6.508816 6.140819 6.795129 22 C 9.312478 7.485141 7.569996 7.337722 7.913915 23 C 9.307286 7.672675 7.599533 7.530735 7.956696 24 C 8.430851 6.846743 6.581939 6.594880 6.898032 25 C 7.462209 5.662462 5.335679 5.235924 5.585382 26 C 3.215807 2.513461 1.525912 2.536940 2.974212 27 C 3.601439 3.567131 2.534406 3.632177 3.667855 28 C 4.231567 4.702331 3.806982 4.779103 4.654426 29 C 4.536107 5.067436 4.351875 5.130529 5.074047 30 C 4.232854 4.389178 3.849055 4.419896 4.591829 31 C 3.577799 3.114427 2.562161 3.116125 3.562804 32 H 3.135374 4.467031 5.202789 6.644954 7.635381 33 H 1.080213 2.854789 3.545291 4.812555 5.817123 34 H 4.394010 2.659033 1.921446 2.480562 3.108453 35 H 4.859283 2.731026 2.165900 1.091496 2.150727 36 H 8.224750 5.799650 5.886061 4.955313 5.677693 37 H 8.681259 6.565467 6.800487 6.306770 7.071114 38 H 10.145242 8.337514 8.526148 8.265497 8.891721 39 H 8.676943 7.304220 6.924017 7.069880 7.237271 40 H 6.919033 5.192860 4.633558 4.618034 4.811732 41 H 3.912258 3.808210 2.729190 3.878734 3.843315 42 H 5.359357 6.111959 5.434847 6.181749 6.039300 43 H 4.889404 5.074262 4.698555 5.092682 5.295595 44 H 2.735471 1.089574 2.193750 2.807136 4.212450 45 H 3.309322 1.089469 2.179450 2.768631 4.216408 46 H 6.036008 4.243821 2.793075 2.171576 1.092161 47 H 6.782182 4.715522 3.510881 2.169331 1.091962 48 H 5.764746 4.223944 2.819540 2.173801 1.092418 16 17 18 19 20 16 C 0.000000 17 C 2.432437 0.000000 18 C 2.227310 1.365780 0.000000 19 C 7.732637 6.610241 5.699239 0.000000 20 C 3.597611 2.536881 1.474810 4.224501 0.000000 21 C 4.716921 3.033495 2.503649 3.718010 1.401190 22 C 5.973003 4.410327 3.775352 2.452636 2.421079 23 C 6.315210 5.199989 4.264679 1.434568 2.789934 24 C 5.540527 4.939742 3.765740 2.451905 2.422147 25 C 4.158442 3.756860 2.487855 3.717176 1.401004 26 C 3.870768 6.256991 5.755022 10.251988 6.753060 27 C 4.878484 7.239018 6.543833 10.464869 7.346276 28 C 6.133817 8.533915 7.896870 11.794259 8.725324 29 C 6.587125 9.003407 8.551053 12.855553 9.532571 30 C 5.881026 8.239177 7.968590 12.691653 9.089705 31 C 4.537129 6.876513 6.616809 11.458615 7.763975 32 H 6.846684 8.100314 7.203516 9.027124 7.305570 33 H 5.727811 7.677429 7.260431 11.317547 8.126704 34 H 2.425671 4.165249 3.149140 7.063245 3.753748 35 H 2.119119 4.266847 4.328987 9.787145 5.699467 36 H 3.490839 1.079913 2.209319 6.609036 2.940150 37 H 4.823297 2.753506 2.730555 4.582849 2.162839 38 H 6.858030 5.074409 4.647455 2.677808 3.403269 39 H 6.181611 5.875443 4.633763 2.676765 3.404807 40 H 3.784764 4.025080 2.689634 4.589840 2.153163 41 H 4.896597 7.130736 6.262004 9.692858 6.875448 42 H 7.651505 10.070275 9.627084 13.869417 10.601839 43 H 6.528214 8.807328 8.675971 13.593669 9.873139 44 H 3.393680 5.168850 5.022284 9.858634 6.134757 45 H 2.625298 4.012773 3.599599 8.111604 4.517900 46 H 2.773026 4.797880 4.205901 8.609223 5.114002 47 H 2.700749 4.494276 4.423899 9.492519 5.626967 48 H 3.442711 5.713437 5.416795 10.263545 6.547773 21 22 23 24 25 21 C 0.000000 22 C 1.385568 0.000000 23 C 2.407156 1.400545 0.000000 24 C 2.792861 2.430641 1.399844 0.000000 25 C 2.417112 2.791194 2.405986 1.385927 0.000000 26 C 8.015339 9.048733 8.994427 7.896377 6.696239 27 C 8.666512 9.563643 9.308713 8.097852 7.026944 28 C 10.049262 10.945079 10.664014 9.430518 8.385413 29 C 10.822019 11.818158 11.662068 10.481599 9.353816 30 C 10.315502 11.413866 11.420961 10.333888 9.114196 31 C 8.963957 10.087848 10.157983 9.123757 7.870637 32 H 8.076364 8.520797 8.243380 7.485676 6.985997 33 H 9.136137 10.097525 10.150254 9.255687 8.204089 34 H 5.069109 5.960842 5.807984 4.709030 3.524157 35 H 6.791826 8.060171 8.383921 7.536849 6.165260 36 H 2.941822 4.261159 5.270582 5.282750 4.282092 37 H 1.084060 2.132494 3.384949 3.876726 3.404856 38 H 2.145561 1.083752 2.160468 3.412945 3.874929 39 H 3.876830 3.413183 2.159877 1.083974 2.146980 40 H 3.398815 3.874641 3.388739 2.140633 1.083468 41 H 8.211977 8.993585 8.608156 7.346453 6.378475 42 H 11.898253 12.882538 12.696821 11.495644 10.390636 43 H 11.054310 12.205207 12.293987 11.251227 9.998070 44 H 7.078861 8.230567 8.542464 7.785227 6.560451 45 H 5.434588 6.519956 6.811054 6.110942 4.941340 46 H 6.470980 7.462455 7.336496 6.181627 4.947758 47 H 6.828245 7.990989 8.139618 7.173453 5.854398 48 H 7.851591 8.956865 8.951104 7.841862 6.558092 26 27 28 29 30 26 C 0.000000 27 C 1.394160 0.000000 28 C 2.405850 1.385087 0.000000 29 C 2.826298 2.429487 1.385041 0.000000 30 C 2.443703 2.786071 2.380039 1.390187 0.000000 31 C 1.394696 2.378507 2.719444 2.394150 1.384640 32 H 5.549999 5.471717 6.244931 7.019150 7.083412 33 H 3.058333 3.555955 3.931180 3.912478 3.457794 34 H 3.193829 3.610506 4.994445 5.876537 5.631760 35 H 2.775322 4.063064 5.024080 5.080288 4.117892 36 H 7.312742 8.315436 9.605924 10.046790 9.239434 37 H 8.321757 9.114807 10.485776 11.145929 10.514923 38 H 10.022640 10.582443 11.966126 12.810697 12.361260 39 H 8.116470 8.132409 9.408881 10.551183 10.545759 40 H 5.886995 6.103106 7.437512 8.452211 8.302486 41 H 2.147421 1.081704 2.145005 3.402804 3.867646 42 H 3.909376 3.406170 2.149178 1.083234 2.161268 43 H 3.411018 3.868843 3.376124 2.161078 1.083236 44 H 2.763036 4.001760 4.939064 5.002560 4.076982 45 H 3.460576 4.464816 5.686679 6.123113 5.436701 46 H 3.301681 3.653638 4.725384 5.411487 5.176579 47 H 3.982092 4.728889 5.635006 5.933453 5.352258 48 H 2.629278 3.194462 3.924422 4.203578 3.780556 31 32 33 34 35 31 C 0.000000 32 H 6.397602 0.000000 33 H 2.994631 4.165987 0.000000 34 H 4.429949 5.052264 4.958336 0.000000 35 H 2.837068 7.115848 4.706224 3.474573 0.000000 36 H 7.878371 8.923382 8.613158 5.205579 5.211250 37 H 9.138790 8.533006 9.314397 5.594798 6.804568 38 H 11.019173 9.271894 10.934956 6.978338 8.924805 39 H 9.414443 7.530538 9.528109 5.004437 8.074554 40 H 7.118743 6.621208 7.621257 2.765680 5.631071 41 H 3.367327 5.133022 4.141958 3.175833 4.545199 42 H 3.386486 7.775801 4.673959 6.930705 6.088013 43 H 2.136631 7.880183 3.972070 6.552783 4.587726 44 H 2.840182 5.166325 2.695666 3.633102 2.539517 45 H 4.120350 4.611239 3.794471 2.537706 3.048371 46 H 4.199161 7.438165 6.180106 2.706722 3.060234 47 H 4.367694 8.609580 6.731408 3.919408 2.501546 48 H 2.985727 7.831867 5.593213 3.776515 2.472633 36 37 38 39 40 36 H 0.000000 37 H 2.336626 0.000000 38 H 4.724456 2.454385 0.000000 39 H 6.292461 4.960675 4.309262 0.000000 40 H 4.749494 4.301909 4.958384 2.468727 0.000000 41 H 8.206369 8.770564 10.033595 7.280030 5.412420 42 H 11.110032 12.228492 13.880286 11.523014 9.468581 43 H 9.760149 11.171654 13.122265 11.514216 9.225980 44 H 6.062558 7.087569 9.028853 8.302821 6.135749 45 H 4.917723 5.539141 7.329304 6.679376 4.647259 46 H 5.806502 6.903813 8.486989 6.405898 4.065939 47 H 5.383344 7.011510 8.920994 7.588216 5.189654 48 H 6.709438 8.129882 9.944991 8.105031 5.720127 41 42 43 44 45 41 H 0.000000 42 H 4.288476 0.000000 43 H 4.950516 2.515683 0.000000 44 H 4.483763 5.999336 4.558834 0.000000 45 H 4.533535 7.178319 6.096611 1.769082 0.000000 46 H 3.520899 6.366661 6.003227 4.768494 4.453532 47 H 4.922002 6.848185 5.918977 4.888200 4.872292 48 H 3.586518 5.103693 4.465465 4.387094 4.754219 46 47 48 46 H 0.000000 47 H 1.775448 0.000000 48 H 1.775974 1.770100 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298369 0.0726402 0.0653785 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.8087797786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3122.7663816159 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.039495 -0.002708 -0.000058 Rot= 0.999999 -0.000196 -0.000641 0.001048 Ang= -0.14 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= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 3675. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3679 3678. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 3675. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3678 3516. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99705240 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000421027 0.000906526 -0.000243051 2 9 -0.000781867 0.000427666 0.000330492 3 9 -0.001479329 0.000440899 0.000670757 4 8 -0.002352395 0.000792032 0.000082639 5 7 -0.000326334 -0.001502898 0.001317965 6 7 -0.000277016 -0.001079860 0.000656121 7 7 -0.001436912 -0.000268285 -0.000571470 8 7 -0.000537580 0.001034977 0.000723648 9 7 -0.000702601 0.000631251 -0.000756299 10 6 -0.001790603 0.000265919 -0.001025476 11 6 0.002259237 0.001552422 0.000233550 12 6 0.001650491 -0.000187978 -0.000258581 13 6 0.000964416 -0.000231941 0.000152030 14 6 0.000674591 0.000130644 0.000292543 15 6 -0.000097676 -0.000362351 0.000285175 16 6 0.000330610 -0.000666552 -0.000686437 17 6 0.000013356 -0.000219933 -0.000156870 18 6 0.000556297 -0.000079721 -0.000124061 19 6 0.001033214 -0.001104358 0.001318343 20 6 0.000405523 -0.000036402 0.000105293 21 6 0.000548632 -0.000403566 -0.000893987 22 6 0.000377508 -0.000040991 -0.001110983 23 6 0.000172439 0.000120580 0.000088915 24 6 -0.001127719 0.000405243 0.000733089 25 6 -0.000703004 0.000210172 0.000239229 26 6 0.000207025 0.000076467 -0.000647958 27 6 -0.000225607 -0.000022433 0.000299879 28 6 0.001450272 -0.000302514 -0.000847789 29 6 0.000100195 -0.000167173 -0.000045761 30 6 0.000056635 -0.000137054 0.000246164 31 6 0.000771206 0.000487888 -0.000254716 32 1 -0.000223473 -0.000042112 -0.000127544 33 1 0.000142479 -0.000058441 -0.000423644 34 1 0.001226694 -0.000775479 -0.000547525 35 1 -0.000215988 0.000350046 -0.000074083 36 1 0.000109442 -0.000111597 -0.000098488 37 1 -0.000184095 0.000267626 -0.000126547 38 1 0.000398567 -0.000157683 0.000083824 39 1 0.000068943 -0.000016561 0.000351675 40 1 -0.000282869 0.000286318 -0.000145277 41 1 -0.000015169 0.000194707 0.000213239 42 1 0.000186887 -0.000090815 0.000074842 43 1 -0.000177634 0.000019618 0.000099457 44 1 -0.000308165 0.000306731 -0.000571939 45 1 -0.000056401 -0.000371403 0.000820824 46 1 0.000172005 0.000190629 -0.000011450 47 1 -0.000150102 -0.000367326 0.000070261 48 1 -0.000003098 -0.000292934 0.000259986 ------------------------------------------------------------------- Cartesian Forces: Max 0.002352395 RMS 0.000644928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002682701 RMS 0.000508199 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.26D-04 DEPred=-3.70D-04 R= 3.41D-01 Trust test= 3.41D-01 RLast= 2.66D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00251 0.00298 0.00428 0.00591 0.00773 Eigenvalues --- 0.01078 0.01104 0.01253 0.01488 0.01558 Eigenvalues --- 0.01642 0.01696 0.01749 0.01797 0.01806 Eigenvalues --- 0.02033 0.02107 0.02114 0.02157 0.02163 Eigenvalues --- 0.02191 0.02191 0.02203 0.02211 0.02217 Eigenvalues --- 0.02220 0.02227 0.02242 0.02251 0.02260 Eigenvalues --- 0.02266 0.02272 0.02281 0.02372 0.02465 Eigenvalues --- 0.02500 0.02530 0.02566 0.04204 0.04501 Eigenvalues --- 0.04932 0.05373 0.05466 0.05562 0.05629 Eigenvalues --- 0.05877 0.06654 0.07289 0.09495 0.12546 Eigenvalues --- 0.15544 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16048 0.16350 0.16650 Eigenvalues --- 0.17632 0.18791 0.20429 0.21970 0.22150 Eigenvalues --- 0.22346 0.22722 0.23269 0.23518 0.23720 Eigenvalues --- 0.23738 0.24403 0.24626 0.24892 0.24994 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25164 Eigenvalues --- 0.26275 0.27276 0.28344 0.28965 0.29029 Eigenvalues --- 0.30641 0.31129 0.33019 0.34322 0.34502 Eigenvalues --- 0.34544 0.34626 0.34780 0.34838 0.35176 Eigenvalues --- 0.35404 0.35494 0.35506 0.35556 0.35570 Eigenvalues --- 0.35612 0.35748 0.35850 0.35979 0.36043 Eigenvalues --- 0.36360 0.39516 0.40278 0.41981 0.42611 Eigenvalues --- 0.43143 0.43221 0.44420 0.45837 0.46589 Eigenvalues --- 0.46796 0.46814 0.46981 0.47161 0.47605 Eigenvalues --- 0.47946 0.48174 0.48396 0.49927 0.51883 Eigenvalues --- 0.52222 0.53687 0.54040 0.56273 0.59750 Eigenvalues --- 0.63111 0.64270 1.28438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.35489731D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.36871 0.25957 0.26416 0.10756 Iteration 1 RMS(Cart)= 0.06009535 RMS(Int)= 0.00044936 Iteration 2 RMS(Cart)= 0.00113352 RMS(Int)= 0.00000637 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27509 0.00004 0.00263 -0.00248 0.00015 3.27524 R2 3.24488 0.00042 0.00105 -0.00026 0.00079 3.24566 R3 2.55755 0.00092 0.00183 -0.00092 0.00091 2.55846 R4 2.54569 -0.00167 -0.00413 0.00244 -0.00169 2.54400 R5 2.65829 -0.00102 -0.00379 0.00245 -0.00135 2.65694 R6 1.84308 -0.00037 -0.00291 0.00223 -0.00069 1.84240 R7 2.55692 -0.00108 -0.00016 -0.00088 -0.00105 2.55588 R8 2.53725 0.00125 0.00238 -0.00091 0.00147 2.53872 R9 2.74106 -0.00201 -0.00400 0.00149 -0.00250 2.73856 R10 2.49453 -0.00003 -0.00034 0.00025 -0.00008 2.49445 R11 2.56976 -0.00025 -0.00017 -0.00012 -0.00028 2.56948 R12 2.50154 -0.00260 -0.00284 0.00041 -0.00243 2.49911 R13 2.46328 -0.00056 -0.00148 0.00097 -0.00052 2.46276 R14 2.60850 -0.00072 -0.00057 -0.00010 -0.00067 2.60783 R15 2.19281 -0.00120 -0.00061 0.00014 -0.00046 2.19235 R16 2.04300 -0.00026 -0.00020 -0.00023 -0.00043 2.04257 R17 2.04131 0.00019 0.00036 -0.00014 0.00022 2.04153 R18 2.93770 -0.00107 -0.00057 -0.00074 -0.00131 2.93639 R19 2.05900 0.00055 0.00069 0.00024 0.00093 2.05993 R20 2.05880 0.00089 0.00087 -0.00002 0.00085 2.05964 R21 2.95767 -0.00072 -0.00154 0.00080 -0.00074 2.95693 R22 2.88356 0.00015 0.00117 -0.00131 -0.00014 2.88342 R23 2.90152 0.00028 -0.00015 0.00045 0.00031 2.90183 R24 2.84960 -0.00099 -0.00165 0.00025 -0.00139 2.84820 R25 2.06263 0.00039 0.00076 -0.00041 0.00035 2.06298 R26 2.06388 0.00002 -0.00022 0.00012 -0.00009 2.06379 R27 2.06351 0.00033 0.00030 0.00016 0.00046 2.06397 R28 2.06437 -0.00034 0.00000 -0.00030 -0.00030 2.06407 R29 2.58095 0.00013 0.00017 -0.00003 0.00015 2.58110 R30 2.04074 -0.00011 -0.00009 -0.00008 -0.00017 2.04057 R31 2.78699 -0.00013 -0.00024 0.00018 -0.00006 2.78693 R32 2.71094 0.00076 0.00075 0.00017 0.00092 2.71186 R33 2.64787 -0.00095 -0.00088 -0.00013 -0.00101 2.64686 R34 2.64751 -0.00123 -0.00092 -0.00035 -0.00128 2.64624 R35 2.61834 0.00026 -0.00024 0.00048 0.00025 2.61859 R36 2.04858 0.00021 0.00044 -0.00014 0.00029 2.04887 R37 2.64665 -0.00098 -0.00055 -0.00050 -0.00105 2.64560 R38 2.04799 0.00002 0.00023 -0.00019 0.00004 2.04803 R39 2.64532 -0.00067 -0.00061 -0.00013 -0.00074 2.64459 R40 2.61902 0.00039 -0.00013 0.00051 0.00038 2.61940 R41 2.04841 -0.00007 0.00016 -0.00025 -0.00009 2.04833 R42 2.04746 0.00011 0.00012 -0.00002 0.00010 2.04756 R43 2.63458 -0.00044 -0.00018 -0.00029 -0.00047 2.63411 R44 2.63559 0.00022 -0.00007 0.00034 0.00027 2.63587 R45 2.61743 0.00001 0.00056 -0.00057 -0.00001 2.61743 R46 2.04413 -0.00003 -0.00012 0.00013 0.00001 2.04414 R47 2.61735 -0.00024 0.00038 -0.00056 -0.00019 2.61716 R48 2.62707 0.00025 -0.00010 0.00033 0.00023 2.62731 R49 2.04701 -0.00007 0.00003 -0.00013 -0.00009 2.04692 R50 2.61659 -0.00026 -0.00034 0.00009 -0.00024 2.61635 R51 2.04702 0.00010 0.00015 -0.00002 0.00013 2.04715 A1 1.56485 -0.00050 -0.00112 0.00019 -0.00095 1.56391 A2 1.85216 0.00268 0.00531 0.00061 0.00592 1.85808 A3 1.91212 0.00058 -0.00098 0.00242 0.00144 1.91357 A4 2.11359 -0.00018 -0.00251 0.00121 -0.00129 2.11230 A5 2.25542 -0.00041 0.00316 -0.00335 -0.00018 2.25524 A6 1.79113 -0.00157 0.00061 -0.00400 -0.00339 1.78773 A7 1.78670 -0.00057 0.00125 -0.00330 -0.00205 1.78466 A8 1.95726 0.00030 -0.00018 0.00058 0.00038 1.95764 A9 2.00611 0.00143 -0.00071 0.00433 0.00362 2.00973 A10 2.12415 -0.00072 0.00062 -0.00244 -0.00182 2.12233 A11 2.15288 -0.00071 0.00010 -0.00188 -0.00179 2.15110 A12 1.92869 0.00014 -0.00018 0.00054 0.00036 1.92906 A13 2.14370 0.00014 -0.00052 0.00110 0.00059 2.14429 A14 2.21067 -0.00027 0.00075 -0.00167 -0.00091 2.20976 A15 1.95436 0.00019 -0.00128 0.00187 0.00059 1.95494 A16 1.90024 -0.00004 0.00346 -0.00377 -0.00031 1.89994 A17 1.86050 -0.00001 -0.00107 0.00077 -0.00030 1.86020 A18 1.93564 -0.00030 -0.00290 0.00102 -0.00188 1.93376 A19 1.91606 -0.00002 0.00117 -0.00064 0.00053 1.91658 A20 1.89467 0.00020 0.00078 0.00070 0.00148 1.89615 A21 1.91194 0.00082 0.00206 -0.00105 0.00102 1.91296 A22 1.93203 -0.00007 -0.00397 0.00336 -0.00060 1.93143 A23 1.86946 -0.00068 0.00047 -0.00182 -0.00135 1.86811 A24 1.91586 -0.00127 -0.00087 -0.00020 -0.00107 1.91479 A25 1.90862 -0.00012 -0.00042 -0.00066 -0.00108 1.90754 A26 1.92529 0.00136 0.00281 0.00028 0.00308 1.92838 A27 1.94436 0.00079 -0.00113 0.00219 0.00108 1.94544 A28 1.93302 -0.00104 -0.00584 0.00313 -0.00270 1.93031 A29 1.88320 0.00010 0.00238 -0.00148 0.00089 1.88409 A30 1.91634 0.00015 0.00071 -0.00185 -0.00110 1.91523 A31 1.89784 0.00009 0.00312 -0.00067 0.00246 1.90030 A32 1.88757 -0.00009 0.00096 -0.00149 -0.00053 1.88704 A33 1.92569 -0.00036 -0.00232 0.00122 -0.00109 1.92460 A34 1.92279 0.00024 0.00172 -0.00061 0.00110 1.92390 A35 1.92850 0.00031 0.00004 0.00031 0.00036 1.92885 A36 1.89819 0.00002 0.00082 -0.00076 0.00006 1.89824 A37 1.89843 -0.00007 -0.00106 0.00025 -0.00080 1.89763 A38 1.88948 -0.00013 0.00084 -0.00046 0.00038 1.88986 A39 1.98363 0.00027 0.00067 -0.00010 0.00060 1.98423 A40 2.14447 -0.00032 -0.00179 0.00162 -0.00012 2.14434 A41 2.15468 0.00006 0.00134 -0.00165 -0.00026 2.15441 A42 1.92531 0.00020 0.00002 0.00064 0.00066 1.92597 A43 2.10919 -0.00001 0.00154 -0.00139 0.00015 2.10934 A44 2.24848 -0.00019 -0.00158 0.00081 -0.00077 2.24771 A45 1.99356 -0.00027 0.00065 -0.00132 -0.00067 1.99289 A46 2.08203 -0.00013 -0.00060 0.00062 0.00002 2.08205 A47 2.20756 0.00040 -0.00006 0.00069 0.00063 2.20819 A48 2.11219 0.00035 0.00082 -0.00017 0.00065 2.11284 A49 2.09030 -0.00004 -0.00032 0.00044 0.00013 2.09043 A50 2.08069 -0.00032 -0.00051 -0.00027 -0.00078 2.07991 A51 2.10545 0.00024 0.00031 0.00020 0.00051 2.10596 A52 2.10216 -0.00037 -0.00118 0.00013 -0.00106 2.10110 A53 2.07547 0.00013 0.00084 -0.00032 0.00052 2.07600 A54 2.08624 0.00041 0.00100 -0.00012 0.00087 2.08711 A55 2.09728 0.00024 0.00129 -0.00030 0.00100 2.09828 A56 2.09963 -0.00065 -0.00229 0.00042 -0.00187 2.09775 A57 2.09059 0.00031 0.00057 0.00003 0.00061 2.09120 A58 2.09041 0.00062 0.00153 -0.00021 0.00132 2.09173 A59 2.10218 -0.00093 -0.00210 0.00017 -0.00193 2.10025 A60 2.08500 0.00065 0.00169 -0.00023 0.00147 2.08646 A61 2.09939 -0.00068 -0.00227 0.00040 -0.00187 2.09752 A62 2.09879 0.00003 0.00058 -0.00017 0.00041 2.09920 A63 2.10678 -0.00006 -0.00041 0.00026 -0.00015 2.10663 A64 2.08736 -0.00038 -0.00156 0.00041 -0.00114 2.08621 A65 2.08902 0.00044 0.00197 -0.00068 0.00130 2.09032 A66 2.10086 -0.00063 -0.00041 -0.00132 -0.00173 2.09913 A67 2.13918 0.00038 0.00003 0.00099 0.00102 2.14020 A68 2.04288 0.00025 0.00028 0.00024 0.00052 2.04340 A69 2.09288 0.00001 0.00051 -0.00046 0.00005 2.09293 A70 2.09041 -0.00019 -0.00135 0.00071 -0.00063 2.08978 A71 2.09989 0.00018 0.00083 -0.00025 0.00058 2.10047 A72 2.06725 0.00028 0.00164 -0.00098 0.00066 2.06791 A73 2.07664 -0.00018 -0.00020 -0.00009 -0.00030 2.07634 A74 2.13929 -0.00009 -0.00143 0.00108 -0.00036 2.13893 A75 2.06117 0.00007 0.00108 -0.00079 0.00028 2.06146 A76 2.10478 -0.00025 -0.00227 0.00138 -0.00089 2.10389 A77 2.11723 0.00018 0.00119 -0.00059 0.00060 2.11784 A78 2.08160 0.00004 -0.00023 0.00035 0.00012 2.08173 A79 2.11691 0.00016 0.00122 -0.00068 0.00054 2.11745 A80 2.08467 -0.00020 -0.00099 0.00033 -0.00066 2.08401 A81 2.08233 0.00039 0.00074 0.00032 0.00106 2.08339 A82 2.05227 -0.00012 -0.00053 0.00004 -0.00049 2.05178 A83 2.14852 -0.00027 -0.00020 -0.00040 -0.00059 2.14793 A84 3.14026 0.00013 -0.00038 0.00714 0.00676 3.14702 A85 3.14644 -0.00031 -0.00287 -0.00395 -0.00682 3.13962 D1 0.00810 -0.00040 -0.00489 -0.00331 -0.00820 -0.00010 D2 3.11983 0.00006 0.00854 -0.00765 0.00091 3.12073 D3 0.00277 0.00033 0.00293 0.00365 0.00658 0.00935 D4 -3.11864 0.00018 0.00375 0.00045 0.00420 -3.11444 D5 1.28151 -0.00011 -0.03408 0.02800 -0.00608 1.27543 D6 -0.83361 0.00099 -0.03180 0.02677 -0.00503 -0.83865 D7 -2.93330 -0.00020 -0.03320 0.02561 -0.00759 -2.94089 D8 0.00416 0.00008 0.00106 0.00054 0.00160 0.00576 D9 3.08291 0.00005 -0.00346 0.00472 0.00123 3.08414 D10 -0.00579 -0.00004 -0.00066 -0.00057 -0.00123 -0.00702 D11 -3.13171 -0.00023 -0.00551 0.00140 -0.00411 -3.13581 D12 -3.07791 -0.00002 0.00467 -0.00543 -0.00078 -3.07869 D13 0.07936 -0.00021 -0.00018 -0.00347 -0.00366 0.07570 D14 -1.57752 -0.00015 -0.01428 0.01092 -0.00336 -1.58088 D15 2.55895 0.00014 -0.01216 0.01102 -0.00114 2.55781 D16 0.51817 -0.00007 -0.01427 0.01170 -0.00256 0.51561 D17 1.48760 -0.00015 -0.02004 0.01629 -0.00375 1.48385 D18 -0.65911 0.00014 -0.01793 0.01639 -0.00154 -0.66065 D19 -2.69989 -0.00007 -0.02003 0.01707 -0.00296 -2.70285 D20 -0.00132 -0.00011 -0.00116 -0.00037 -0.00153 -0.00285 D21 3.13163 0.00001 -0.00037 0.00059 0.00022 3.13185 D22 -0.00199 0.00008 0.00078 0.00006 0.00084 -0.00115 D23 -3.13478 -0.00004 -0.00003 -0.00092 -0.00095 -3.13573 D24 0.00459 -0.00003 -0.00004 0.00030 0.00025 0.00484 D25 3.12976 0.00017 0.00502 -0.00173 0.00328 3.13304 D26 -0.01661 0.00036 0.00542 0.00199 0.00741 -0.00920 D27 -3.12814 -0.00010 -0.00808 0.00630 -0.00176 -3.12989 D28 0.01907 -0.00011 -0.00312 0.00091 -0.00220 0.01687 D29 -3.13158 -0.00015 -0.00368 -0.00004 -0.00372 -3.13530 D30 0.96186 0.00001 -0.00299 -0.00660 -0.00959 0.95227 D31 3.08673 -0.00037 -0.00714 -0.00323 -0.01037 3.07636 D32 -1.08205 0.00043 -0.00450 -0.00342 -0.00792 -1.08997 D33 3.08841 -0.00012 -0.00150 -0.00942 -0.01092 3.07749 D34 -1.06991 -0.00050 -0.00565 -0.00604 -0.01169 -1.08160 D35 1.04450 0.00030 -0.00301 -0.00624 -0.00924 1.03525 D36 -1.10108 -0.00008 -0.00162 -0.00831 -0.00993 -1.11100 D37 1.02379 -0.00046 -0.00577 -0.00493 -0.01070 1.01308 D38 3.13820 0.00034 -0.00313 -0.00513 -0.00825 3.12994 D39 -1.09082 0.00091 0.04300 0.00546 0.04847 -1.04235 D40 1.04754 0.00092 0.03907 0.00684 0.04590 1.09343 D41 3.11040 0.00028 0.03833 0.00592 0.04425 -3.12853 D42 3.07956 0.00077 0.04355 0.00473 0.04829 3.12785 D43 -1.06527 0.00078 0.03962 0.00611 0.04572 -1.01955 D44 0.99760 0.00014 0.03888 0.00519 0.04407 1.04167 D45 0.97522 0.00088 0.04285 0.00549 0.04835 1.02357 D46 3.11357 0.00089 0.03892 0.00687 0.04579 -3.12383 D47 -1.10675 0.00025 0.03818 0.00595 0.04414 -1.06261 D48 -0.03361 -0.00001 -0.00360 0.02677 0.02317 -0.01044 D49 3.13351 0.00020 -0.00005 0.03129 0.03124 -3.11844 D50 2.03692 0.00051 -0.00111 0.02413 0.02302 2.05995 D51 -1.07915 0.00072 0.00244 0.02865 0.03109 -1.04805 D52 -2.13758 -0.00029 -0.00069 0.02364 0.02295 -2.11463 D53 1.02953 -0.00007 0.00286 0.02816 0.03102 1.06055 D54 1.02408 -0.00055 -0.01091 0.00097 -0.00994 1.01414 D55 3.12016 -0.00060 -0.01028 0.00042 -0.00986 3.11030 D56 -1.07598 -0.00042 -0.00812 -0.00035 -0.00846 -1.08444 D57 -1.12384 0.00014 -0.00323 -0.00322 -0.00646 -1.13030 D58 0.97224 0.00008 -0.00260 -0.00377 -0.00638 0.96586 D59 3.05929 0.00026 -0.00044 -0.00454 -0.00498 3.05431 D60 3.09732 0.00010 -0.00667 0.00004 -0.00663 3.09069 D61 -1.08979 0.00005 -0.00604 -0.00051 -0.00655 -1.09634 D62 0.99726 0.00023 -0.00388 -0.00128 -0.00515 0.99211 D63 2.39052 -0.00038 -0.00297 -0.00105 -0.00402 2.38650 D64 -0.78387 0.00012 0.01176 -0.00578 0.00599 -0.77788 D65 -1.73807 0.00001 -0.00784 0.00259 -0.00525 -1.74332 D66 1.37072 0.00052 0.00690 -0.00214 0.00476 1.37548 D67 0.33031 0.00015 -0.00309 -0.00014 -0.00323 0.32708 D68 -2.84407 0.00066 0.01165 -0.00487 0.00678 -2.83730 D69 -0.01263 -0.00020 -0.00060 -0.00337 -0.00397 -0.01660 D70 3.13878 -0.00015 0.00001 -0.00233 -0.00232 3.13647 D71 3.10671 -0.00003 -0.00145 0.00012 -0.00133 3.10538 D72 -0.02506 0.00002 -0.00084 0.00116 0.00032 -0.02474 D73 2.82739 0.00005 -0.00169 0.00307 0.00138 2.82877 D74 -0.31114 0.00004 -0.00249 0.00335 0.00085 -0.31028 D75 -0.32447 0.00000 -0.00232 0.00197 -0.00035 -0.32482 D76 2.82019 -0.00001 -0.00313 0.00225 -0.00088 2.81931 D77 3.13457 -0.00003 -0.00221 0.00130 -0.00091 3.13366 D78 -0.02293 -0.00009 -0.00386 0.00162 -0.00224 -0.02517 D79 -0.01008 -0.00002 -0.00141 0.00102 -0.00038 -0.01046 D80 3.11561 -0.00008 -0.00306 0.00135 -0.00171 3.11390 D81 -3.13847 0.00004 0.00223 -0.00109 0.00113 -3.13734 D82 -0.00489 0.00008 0.00329 -0.00142 0.00186 -0.00303 D83 0.00613 0.00003 0.00143 -0.00082 0.00061 0.00675 D84 3.13971 0.00007 0.00249 -0.00115 0.00134 3.14106 D85 0.00762 -0.00001 0.00008 -0.00041 -0.00033 0.00729 D86 3.13998 -0.00002 -0.00025 -0.00026 -0.00051 3.13947 D87 -3.11830 0.00005 0.00173 -0.00074 0.00099 -3.11731 D88 0.01405 0.00004 0.00140 -0.00059 0.00081 0.01487 D89 3.13618 0.00004 0.00163 -0.00073 0.00090 3.13708 D90 -0.00119 0.00004 0.00125 -0.00041 0.00084 -0.00035 D91 0.00384 0.00005 0.00193 -0.00088 0.00106 0.00490 D92 -3.13353 0.00004 0.00156 -0.00056 0.00100 -3.13253 D93 -3.14006 -0.00003 -0.00160 0.00093 -0.00067 -3.14073 D94 0.00575 -0.00005 -0.00214 0.00093 -0.00121 0.00454 D95 -0.00269 -0.00003 -0.00123 0.00061 -0.00062 -0.00331 D96 -3.14007 -0.00005 -0.00177 0.00062 -0.00115 -3.14122 D97 0.00017 -0.00001 -0.00013 0.00001 -0.00012 0.00006 D98 -3.13340 -0.00004 -0.00118 0.00034 -0.00084 -3.13424 D99 3.13755 0.00001 0.00041 0.00000 0.00041 3.13796 D100 0.00398 -0.00002 -0.00064 0.00033 -0.00031 0.00367 D101 -3.11140 0.00003 0.00178 0.00075 0.00253 -3.10887 D102 0.02880 0.00000 -0.00153 0.00347 0.00193 0.03074 D103 0.00604 -0.00017 -0.00158 -0.00351 -0.00510 0.00095 D104 -3.13694 -0.00020 -0.00489 -0.00079 -0.00569 3.14056 D105 -0.01838 -0.00005 -0.00398 0.00321 -0.00077 -0.01914 D106 3.11049 -0.00003 -0.00252 -0.00013 -0.00266 3.10783 D107 -3.13525 0.00017 -0.00052 0.00761 0.00709 -3.12815 D108 -0.00638 0.00019 0.00093 0.00427 0.00520 -0.00118 D109 3.13690 0.00008 0.00121 0.00101 0.00222 3.13912 D110 -0.00208 0.00005 0.00137 0.00036 0.00173 -0.00035 D111 -0.00330 0.00011 0.00455 -0.00173 0.00282 -0.00048 D112 3.14091 0.00008 0.00470 -0.00237 0.00233 -3.13994 D113 -3.14093 0.00004 -0.00022 0.00161 0.00138 -3.13955 D114 0.00169 -0.00004 -0.00079 -0.00014 -0.00093 0.00076 D115 -0.00197 0.00008 -0.00038 0.00225 0.00187 -0.00010 D116 3.14066 0.00000 -0.00095 0.00051 -0.00044 3.14022 D117 0.00178 -0.00006 -0.00031 -0.00157 -0.00188 -0.00010 D118 -3.14139 -0.00007 0.00040 -0.00298 -0.00258 3.13922 D119 -3.14086 0.00001 0.00026 0.00019 0.00045 -3.14040 D120 -0.00083 0.00001 0.00098 -0.00122 -0.00024 -0.00108 D121 3.13155 -0.00005 0.00145 -0.00502 -0.00356 3.12799 D122 0.00249 -0.00007 0.00002 -0.00174 -0.00172 0.00077 D123 -0.00850 -0.00005 0.00075 -0.00363 -0.00288 -0.01138 D124 -3.13757 -0.00007 -0.00068 -0.00035 -0.00103 -3.13860 Item Value Threshold Converged? Maximum Force 0.002683 0.000002 NO RMS Force 0.000508 0.000001 NO Maximum Displacement 0.244369 0.000006 NO RMS Displacement 0.060302 0.000004 NO Predicted change in Energy=-2.163133D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995919 7.897398 6.664914 2 9 0 -1.984093 10.852786 2.860384 3 9 0 2.384409 9.449900 -0.024265 4 8 0 1.081975 8.390841 4.458474 5 7 0 1.125874 11.166571 5.080970 6 7 0 2.165740 10.899966 5.903703 7 7 0 2.704766 12.549243 4.452464 8 7 0 -0.506835 7.357762 6.490199 9 7 0 3.791758 4.312082 11.999161 10 6 0 3.082717 11.753890 5.488503 11 6 0 1.466830 12.143737 4.224403 12 6 0 -0.096040 10.390140 5.145846 13 6 0 -0.059683 9.166086 4.189352 14 6 0 -1.360272 8.315343 4.371344 15 6 0 -1.375242 7.103072 3.428909 16 6 0 -1.495181 7.851711 5.799109 17 6 0 -2.215806 7.205947 8.029914 18 6 0 -0.892574 6.995477 7.764704 19 6 0 2.994624 4.766311 11.289107 20 6 0 0.107269 6.424635 8.686348 21 6 0 -0.121073 6.388258 10.067788 22 6 0 0.819992 5.841482 10.925456 23 6 0 2.014153 5.328666 10.404908 24 6 0 2.258498 5.366262 9.027463 25 6 0 1.307574 5.911784 8.179227 26 6 0 0.061417 9.655116 2.749086 27 6 0 1.174813 9.314596 1.982674 28 6 0 1.295944 9.794509 0.689050 29 6 0 0.343870 10.614139 0.106101 30 6 0 -0.771905 10.960944 0.859582 31 6 0 -0.891807 10.480325 2.152448 32 1 0 4.056928 11.809311 5.953417 33 1 0 0.790843 12.528053 3.474430 34 1 0 0.912779 7.933800 5.302881 35 1 0 -2.215019 8.953620 4.139447 36 1 0 -2.769322 6.981810 8.929580 37 1 0 -1.032196 6.803035 10.484130 38 1 0 0.636799 5.818806 11.993393 39 1 0 3.183790 4.968181 8.627133 40 1 0 1.490080 5.936504 7.111475 41 1 0 1.941190 8.677521 2.403269 42 1 0 0.472227 10.972002 -0.908171 43 1 0 -1.547290 11.600798 0.455955 44 1 0 -0.939231 11.039866 4.911053 45 1 0 -0.194412 10.050546 6.176825 46 1 0 -0.499885 6.474717 3.606749 47 1 0 -2.275196 6.506838 3.594748 48 1 0 -1.367241 7.428618 2.386322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922658 0.000000 3 F 8.723721 5.419695 0.000000 4 O 4.662733 4.244506 4.786741 0.000000 5 N 5.494138 3.834234 5.531211 2.845015 0.000000 6 N 6.019766 5.146370 6.106662 3.091754 1.352512 7 N 7.683256 5.234318 5.454326 4.463833 2.190822 8 N 2.552895 5.251003 7.427959 2.778394 4.377064 9 N 9.347793 12.635604 13.150688 8.991171 10.097145 10 C 7.294264 5.778542 6.015531 4.046483 2.083329 11 C 6.625981 3.928863 5.113696 3.779832 1.343432 12 C 4.114685 3.000353 5.810914 2.420206 1.449182 13 C 4.044683 2.883481 4.879417 1.405992 2.490476 14 C 2.847891 3.018405 5.884831 2.444966 3.848895 15 C 3.705303 3.841129 5.618451 2.959099 5.049447 16 C 1.733182 4.228663 7.177543 2.954606 4.286485 17 C 1.717530 6.330653 9.542909 5.003450 5.962353 18 C 2.539106 6.334239 8.799480 4.095978 5.354866 19 C 8.189840 11.527192 12.259721 7.965738 9.110243 20 C 3.985599 7.610792 9.498020 4.763500 6.043366 21 C 4.703381 8.680410 10.839771 6.076353 7.018227 22 C 6.077844 9.900578 11.634624 6.956272 7.912532 23 C 6.759198 10.169646 11.220041 6.753217 7.950754 24 C 6.292629 9.280861 9.931049 5.604279 7.106422 25 C 4.975526 7.971114 8.998618 4.476675 6.102868 26 C 5.269780 2.372953 3.623519 2.358376 2.975776 27 C 6.428595 3.621476 2.347175 2.644150 3.609937 28 C 7.598031 4.073485 1.346228 4.027980 4.604393 29 C 7.845566 3.614200 2.352923 4.942773 5.066165 30 C 6.930616 2.341860 3.609260 4.795240 4.632922 31 C 5.609024 1.353879 4.066134 3.685040 3.621907 32 H 8.096415 6.853883 6.640544 4.771911 3.124957 33 H 6.779508 3.299067 4.924972 4.262584 2.132334 34 H 4.139370 4.783109 5.730859 0.974955 3.247378 35 H 2.846646 2.301338 6.223948 3.359861 4.116453 36 H 2.453234 7.241282 10.621852 6.067012 6.891776 37 H 4.431732 8.684935 11.362458 6.580226 7.272679 38 H 6.775683 10.752761 12.675295 7.974243 8.753250 39 H 7.114733 9.725789 9.776068 5.788777 7.431711 40 H 4.916168 7.369631 8.003909 3.637132 5.622206 41 H 6.568505 4.510939 2.585717 2.245953 3.745690 42 H 8.878786 4.499970 2.598947 5.986240 6.027845 43 H 7.373254 2.555700 4.507242 5.765156 5.359582 44 H 4.145009 2.309107 6.158891 3.362653 2.075954 45 H 3.566892 3.852963 6.742745 2.708600 2.046843 46 H 4.196020 4.682672 5.509549 2.626642 5.179761 47 H 3.446595 4.417159 6.593238 3.945388 5.957285 48 H 4.602032 3.511433 4.896058 3.349379 5.239183 6 7 8 9 10 6 N 0.000000 7 N 2.262025 0.000000 8 N 4.475918 6.435699 0.000000 9 N 9.121336 11.224305 7.622515 0.000000 10 C 1.320008 1.359710 5.763177 9.913219 0.000000 11 C 2.203517 1.322473 5.651083 11.277720 2.088306 12 C 2.439245 3.603751 3.342357 9.951166 3.475877 13 C 3.301189 4.376890 2.960384 9.969357 4.273078 14 C 4.632619 5.870011 2.476865 10.037584 5.728158 15 C 5.751484 6.881491 3.192255 10.389260 6.763537 16 C 4.764992 6.443588 1.303234 8.883769 6.023340 17 C 6.112651 8.096975 2.305288 7.760167 7.430807 18 C 5.297324 7.399737 1.380003 6.861064 6.605037 19 C 8.204350 10.363288 6.481154 1.160139 9.081906 20 C 5.657650 7.885657 2.463924 5.386378 6.890606 21 C 6.551689 8.801987 3.726647 4.832283 7.747524 22 C 7.253779 9.510313 4.871456 3.510455 8.344875 23 C 7.164022 9.383244 5.079130 2.595181 8.160659 24 C 6.355184 8.527895 4.248629 3.506162 7.348834 25 C 5.549452 7.739300 2.869800 4.829297 6.672430 26 C 3.991169 4.273730 4.426813 11.314917 4.586666 27 C 4.343939 4.347823 5.193739 11.497981 4.677722 28 C 5.401035 4.872025 6.545309 12.814238 5.483290 29 C 6.083839 5.311246 7.216952 13.894198 6.145776 30 C 5.837519 5.245831 6.690069 13.752259 6.075672 31 C 4.857634 4.744032 5.358609 12.527600 5.343039 32 H 2.099040 2.151441 6.397839 9.634821 1.080881 33 H 3.231466 2.149442 6.124601 12.213874 3.147777 34 H 3.275521 5.023618 1.938259 8.139136 4.397291 35 H 5.108024 6.101702 3.315221 10.927047 6.142269 36 H 6.990187 9.000362 3.348248 7.719945 8.298199 37 H 6.927623 9.130432 4.066352 5.636550 8.148605 38 H 8.077139 10.317019 5.827644 3.496286 9.139000 39 H 6.606025 8.667746 4.888486 3.488648 7.477102 40 H 5.152784 7.230084 2.528562 5.641449 6.245999 41 H 4.152436 4.446626 4.943439 10.703402 4.503976 42 H 7.019601 6.017336 8.291994 14.898760 6.952945 43 H 6.629911 5.911990 7.449698 14.658664 6.840098 44 H 3.262786 3.970798 4.029709 10.857560 4.125451 45 H 2.523179 4.197874 2.728900 9.095005 3.756959 46 H 5.653706 6.919892 3.015643 9.670976 6.651745 47 H 6.659787 7.876951 3.497829 10.595237 7.734668 48 H 6.074881 6.860830 4.193701 11.346134 6.937840 11 12 13 14 15 11 C 0.000000 12 C 2.523236 0.000000 13 C 3.346323 1.553869 0.000000 14 C 4.761375 2.550082 1.564741 0.000000 15 C 5.841103 3.922887 2.562225 1.535581 0.000000 16 C 5.447448 2.971190 2.525778 1.507205 2.488512 17 C 7.240545 4.790652 4.820885 3.917631 4.678288 18 C 6.678704 4.360805 4.264784 3.670923 4.363904 19 C 10.328146 8.883654 8.893443 8.911576 9.291872 20 C 7.380073 5.319936 5.269383 4.934340 5.504433 21 C 8.354168 6.343596 6.502008 6.139930 6.794013 22 C 9.221764 7.411700 7.563195 7.336887 7.912577 23 C 9.216474 7.597971 7.593400 7.530662 7.956197 24 C 8.344477 6.771274 6.574187 6.593331 6.896693 25 C 7.382630 5.588131 5.327192 5.233973 5.584102 26 C 3.216361 2.511873 1.525838 2.539274 3.006506 27 C 3.621417 3.574566 2.532877 3.623660 3.672223 28 C 4.248151 4.706955 3.805884 4.775218 4.678237 29 C 4.534437 5.063864 4.351167 5.136231 5.130692 30 C 4.211051 4.376605 3.849175 4.435973 4.674252 31 C 3.552901 3.098678 2.562935 3.135301 3.642650 32 H 3.132082 4.462438 5.200485 6.637531 7.617762 33 H 1.080331 2.854972 3.540809 4.814424 5.841611 34 H 4.381056 2.660072 1.924619 2.485980 3.071957 35 H 4.872378 2.750727 2.166357 1.091681 2.152817 36 H 8.168792 5.751503 5.880728 4.953912 5.675873 37 H 8.599559 6.499307 6.793675 6.305621 7.069925 38 H 10.052408 8.265776 8.520119 8.265387 8.890896 39 H 8.591890 7.230096 6.916388 7.068502 7.236302 40 H 6.845835 5.119994 4.622852 4.614292 4.809598 41 H 3.944134 3.821661 2.726221 3.860588 3.811765 42 H 5.357752 6.108404 5.434060 6.187825 6.098527 43 H 4.856017 5.056372 4.698836 5.114633 5.394219 44 H 2.734803 1.090065 2.192147 2.809197 4.229090 45 H 3.309551 1.089917 2.179557 2.762231 4.199167 46 H 6.032185 4.226399 2.788669 2.170893 1.092111 47 H 6.795134 4.715364 3.511930 2.170456 1.092206 48 H 5.800244 4.242821 2.824786 2.174084 1.092261 16 17 18 19 20 16 C 0.000000 17 C 2.431626 0.000000 18 C 2.227068 1.365861 0.000000 19 C 7.734218 6.612317 5.700957 0.000000 20 C 3.597296 2.537327 1.474779 4.226253 0.000000 21 C 4.717148 3.034707 2.503623 3.718858 1.400657 22 C 5.973314 4.411575 3.775572 2.453010 2.421084 23 C 6.316214 5.201666 4.265911 1.435052 2.791201 24 C 5.539840 4.939528 3.765389 2.452928 2.421631 25 C 4.157369 3.756509 2.487342 3.718817 1.400329 26 C 3.870130 6.250706 5.756752 10.268207 6.759378 27 C 4.882016 7.246504 6.563861 10.517049 7.377721 28 C 6.138204 8.539399 7.917643 11.854514 8.759325 29 C 6.589648 8.997474 8.560240 12.895085 9.551365 30 C 5.881274 8.221832 7.963680 12.701780 9.088966 31 C 4.535616 6.857050 6.606177 11.455690 7.754910 32 H 6.819994 8.052949 7.138019 8.899546 7.215500 33 H 5.700720 7.623463 7.200676 11.232562 8.055003 34 H 2.459930 4.213612 3.193794 7.085335 3.791342 35 H 2.118218 4.264985 4.327317 9.787317 5.697639 36 H 3.489987 1.079822 2.208916 6.610513 2.940133 37 H 4.823225 2.754350 2.729800 4.583831 2.161848 38 H 6.859096 5.076483 4.648156 2.676397 3.403524 39 H 6.181038 5.875364 4.633622 2.676311 3.404372 40 H 3.781812 4.023506 2.687967 4.591908 2.151898 41 H 4.901259 7.148796 6.293208 9.765522 6.922127 42 H 7.654706 10.064694 9.638163 13.915699 10.623866 43 H 6.527455 8.782170 8.663455 13.590305 9.862535 44 H 3.355899 5.104496 4.950008 9.773038 6.053790 45 H 2.582546 3.951167 3.513151 8.014270 4.419949 46 H 2.773657 4.800362 4.208798 8.610974 5.116002 47 H 2.697465 4.490321 4.420288 9.487023 5.622036 48 H 3.441293 5.711373 5.416633 10.265151 6.547709 21 22 23 24 25 21 C 0.000000 22 C 1.385699 0.000000 23 C 2.407400 1.399989 0.000000 24 C 2.790898 2.428479 1.399454 0.000000 25 C 2.415517 2.790063 2.406851 1.386129 0.000000 26 C 8.016799 9.053854 9.007938 7.914509 6.712070 27 C 8.695508 9.600092 9.355541 8.148176 7.070646 28 C 10.078255 10.983486 10.717158 9.490259 8.436732 29 C 10.830949 11.834838 11.695790 10.526002 9.392350 30 C 10.301655 11.404598 11.427945 10.353651 9.132111 31 C 8.943805 10.070491 10.153191 9.129288 7.875971 32 H 7.985709 8.415100 8.123266 7.361860 6.877063 33 H 9.055443 10.011437 10.067729 9.180492 8.134933 34 H 5.114870 5.999979 5.833560 4.719716 3.538047 35 H 6.790502 8.058946 8.383447 7.534865 6.162893 36 H 2.942965 4.262282 5.271728 5.281908 4.281246 37 H 1.084216 2.133062 3.385304 3.874901 3.403150 38 H 2.146299 1.083773 2.158848 3.410490 3.873815 39 H 3.874820 3.410642 2.158352 1.083927 2.147368 40 H 3.397011 3.873564 3.389812 2.141647 1.083520 41 H 8.260661 9.051402 8.674467 7.412494 6.435252 42 H 11.909425 12.902631 12.736190 11.546944 10.434770 43 H 11.026877 12.181306 12.288417 11.261626 10.008200 44 H 6.992765 8.141935 8.457111 7.704550 6.482771 45 H 5.343906 6.426098 6.711974 6.007114 4.836830 46 H 6.472712 7.463681 7.338173 6.182353 4.948875 47 H 6.823090 7.985122 8.134180 7.167265 5.848742 48 H 7.851128 8.956551 8.952170 7.842452 6.558443 26 27 28 29 30 26 C 0.000000 27 C 1.393914 0.000000 28 C 2.405668 1.385082 0.000000 29 C 2.825752 2.429157 1.384943 0.000000 30 C 2.443325 2.785949 2.380263 1.390310 0.000000 31 C 1.394841 2.378796 2.719951 2.394231 1.384512 32 H 5.556294 5.504270 6.276624 7.028964 7.069973 33 H 3.051549 3.563576 3.935191 3.899807 3.425704 34 H 3.195249 3.605418 4.989638 5.874896 5.634241 35 H 2.758144 4.033973 4.993916 5.056987 4.107243 36 H 7.304666 8.322115 9.609578 10.036910 9.216726 37 H 8.316325 9.135294 10.502988 11.140986 10.487511 38 H 10.025246 10.617180 12.001202 12.821417 12.344545 39 H 8.140517 8.190003 9.480009 10.608957 10.578071 40 H 5.907587 6.149430 7.494627 8.501137 8.333531 41 H 2.146818 1.081710 2.145355 3.402778 3.867541 42 H 3.908770 3.405526 2.148514 1.083184 2.161698 43 H 3.410582 3.868778 3.376536 2.161569 1.083305 44 H 2.755527 4.002642 4.936824 4.991509 4.055693 45 H 3.459943 4.472953 5.692309 6.120545 5.425440 46 H 3.341495 3.675208 4.770639 5.486463 5.267557 47 H 4.010805 4.731263 5.657288 5.991668 5.438757 48 H 2.670197 3.190906 3.945976 4.274910 3.893929 31 32 33 34 35 31 C 0.000000 32 H 6.379933 0.000000 33 H 2.961780 4.162844 0.000000 34 H 4.434698 5.032738 4.946237 0.000000 35 H 2.833705 7.126203 4.717417 3.489518 0.000000 36 H 7.854564 8.874682 8.555363 5.255197 5.209669 37 H 9.108189 8.455137 9.232291 5.648619 6.802874 38 H 10.995936 9.168682 10.844835 7.022273 8.924371 39 H 9.429516 7.396768 9.456648 5.000304 8.072806 40 H 7.135239 6.513038 7.560789 2.755626 5.627050 41 H 3.367326 5.185365 4.159000 3.165202 4.512717 42 H 3.386698 7.786691 4.661545 6.928342 6.064125 43 H 2.136167 7.853205 3.929105 6.556791 4.584924 44 H 2.815180 5.161412 2.696617 3.637460 2.564260 45 H 4.106906 4.606198 3.796275 2.543671 3.071971 46 H 4.279427 7.397925 6.190829 2.646018 3.061113 47 H 4.447763 8.589257 6.757966 3.888075 2.507402 48 H 3.097361 7.831745 5.643185 3.736311 2.473420 36 37 38 39 40 36 H 0.000000 37 H 2.337990 0.000000 38 H 4.726647 2.456039 0.000000 39 H 6.291718 4.958797 4.306092 0.000000 40 H 4.747702 4.299716 4.957325 2.470531 0.000000 41 H 8.225393 8.812210 10.091787 7.351173 5.466615 42 H 11.100027 12.224079 13.893627 11.589670 9.524021 43 H 9.727833 11.128709 13.088704 11.538756 9.252340 44 H 5.997133 7.001326 8.938841 8.226415 6.065287 45 H 4.860551 5.459037 7.240926 6.576222 4.542733 46 H 5.808616 6.905760 8.488703 6.406510 4.066047 47 H 5.378679 7.006880 8.915736 7.582407 5.183623 48 H 6.706690 8.128845 9.945024 8.106378 5.719944 41 42 43 44 45 41 H 0.000000 42 H 4.288138 0.000000 43 H 4.950462 2.516878 0.000000 44 H 4.490710 5.988337 4.531256 0.000000 45 H 4.548155 7.175699 6.079631 1.770787 0.000000 46 H 3.501365 6.446323 6.107477 4.768105 4.414200 47 H 4.889723 6.911028 6.027462 4.905691 4.853313 48 H 3.536348 5.176185 4.600632 4.427027 4.755832 46 47 48 46 H 0.000000 47 H 1.775642 0.000000 48 H 1.775296 1.770411 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321069 0.0728497 0.0654088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.0966441846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3125.0542204233 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.013608 0.001272 0.005429 Rot= 1.000000 0.000241 -0.000220 0.000148 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= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 1.54D-15 for 3521 3342. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1618 1398. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99722369 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000277208 0.000114750 -0.000161019 2 9 -0.000757114 -0.000265143 0.000167203 3 9 -0.000863479 0.000289783 0.000432499 4 8 -0.001584559 -0.000556733 0.001087636 5 7 -0.000909171 -0.001234286 0.000319508 6 7 -0.000057353 0.000169696 -0.000214119 7 7 -0.000792006 -0.000563888 0.000130200 8 7 0.000022150 0.000195663 -0.000560602 9 7 -0.000606609 0.000223447 -0.000242007 10 6 0.000255864 0.000205523 -0.000119450 11 6 0.000813225 0.000829135 0.000124221 12 6 0.000809731 0.000241584 0.000274930 13 6 0.000392840 0.000015958 0.000317677 14 6 0.000591364 0.000170426 0.000059090 15 6 0.000015326 -0.000006033 0.000086567 16 6 0.000422742 -0.000279094 0.000086197 17 6 -0.000034476 0.000180082 0.000159849 18 6 0.000258507 -0.000147326 -0.000312749 19 6 0.000978490 -0.000362771 0.000303217 20 6 0.000145230 -0.000023631 0.000055511 21 6 0.000294277 -0.000205024 -0.000341451 22 6 0.000043610 0.000030595 -0.000633481 23 6 -0.000082296 -0.000037255 0.000265658 24 6 -0.000598661 0.000210646 0.000273117 25 6 -0.000213067 0.000054773 0.000144141 26 6 0.000147984 0.000009824 -0.000308133 27 6 -0.000173151 -0.000226076 -0.000067472 28 6 0.000861859 -0.000252694 -0.000638260 29 6 0.000027816 -0.000006829 0.000027250 30 6 0.000045224 -0.000075344 0.000097595 31 6 0.000401624 0.000016697 -0.000248741 32 1 -0.000006371 0.000014861 -0.000017118 33 1 0.000052135 -0.000047296 -0.000202158 34 1 0.000374637 0.000574802 -0.000422151 35 1 -0.000231193 0.000544498 -0.000306166 36 1 0.000061611 -0.000017590 -0.000004285 37 1 -0.000105015 0.000144735 -0.000052791 38 1 0.000185246 -0.000079069 0.000067094 39 1 0.000061112 -0.000020123 0.000156475 40 1 -0.000119695 0.000122240 -0.000051617 41 1 -0.000047160 0.000160329 0.000065119 42 1 0.000100655 -0.000057997 0.000026243 43 1 -0.000098681 0.000013172 0.000060251 44 1 -0.000003045 -0.000039239 -0.000158444 45 1 0.000116708 -0.000046331 0.000253474 46 1 0.000020626 0.000107688 -0.000014381 47 1 -0.000061895 -0.000128706 0.000023307 48 1 0.000121612 0.000037567 0.000012569 ------------------------------------------------------------------- Cartesian Forces: Max 0.001584559 RMS 0.000365141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001309141 RMS 0.000271567 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.71D-04 DEPred=-2.16D-04 R= 7.92D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 2.5227D-01 4.8523D-01 Trust test= 7.92D-01 RLast= 1.62D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00253 0.00299 0.00614 0.00715 0.00808 Eigenvalues --- 0.01086 0.01105 0.01295 0.01498 0.01606 Eigenvalues --- 0.01664 0.01704 0.01797 0.01805 0.01969 Eigenvalues --- 0.02054 0.02107 0.02117 0.02157 0.02163 Eigenvalues --- 0.02191 0.02192 0.02204 0.02210 0.02218 Eigenvalues --- 0.02220 0.02227 0.02243 0.02252 0.02260 Eigenvalues --- 0.02262 0.02272 0.02279 0.02378 0.02466 Eigenvalues --- 0.02525 0.02559 0.03015 0.04242 0.04474 Eigenvalues --- 0.05066 0.05375 0.05460 0.05587 0.05621 Eigenvalues --- 0.05890 0.06672 0.07820 0.09497 0.12604 Eigenvalues --- 0.15637 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16050 0.16344 0.17298 Eigenvalues --- 0.17370 0.18970 0.20866 0.21975 0.22048 Eigenvalues --- 0.22474 0.22722 0.23061 0.23504 0.23704 Eigenvalues --- 0.23845 0.24138 0.24614 0.24898 0.24993 Eigenvalues --- 0.24997 0.25000 0.25000 0.25021 0.25538 Eigenvalues --- 0.26122 0.27042 0.27908 0.28938 0.29482 Eigenvalues --- 0.30782 0.31059 0.32969 0.34492 0.34544 Eigenvalues --- 0.34620 0.34636 0.34781 0.34946 0.35173 Eigenvalues --- 0.35407 0.35490 0.35504 0.35557 0.35569 Eigenvalues --- 0.35609 0.35762 0.35877 0.35937 0.36042 Eigenvalues --- 0.37661 0.39931 0.40168 0.41993 0.42600 Eigenvalues --- 0.43249 0.43259 0.45274 0.45836 0.46144 Eigenvalues --- 0.46808 0.46899 0.46969 0.47151 0.47533 Eigenvalues --- 0.47928 0.48062 0.48242 0.49913 0.51923 Eigenvalues --- 0.53388 0.53662 0.54045 0.56627 0.59414 Eigenvalues --- 0.62722 0.64429 1.28464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.80210371D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.46085 0.17610 0.10024 0.13486 0.12795 Iteration 1 RMS(Cart)= 0.01928631 RMS(Int)= 0.00008779 Iteration 2 RMS(Cart)= 0.00014795 RMS(Int)= 0.00000259 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00002 0.00170 -0.00174 -0.00004 3.27520 R2 3.24566 0.00021 0.00041 0.00021 0.00062 3.24628 R3 2.55846 0.00062 0.00088 -0.00004 0.00083 2.55929 R4 2.54400 -0.00100 -0.00213 0.00080 -0.00133 2.54267 R5 2.65694 -0.00086 -0.00204 0.00079 -0.00125 2.65569 R6 1.84240 -0.00070 -0.00167 0.00093 -0.00074 1.84165 R7 2.55588 -0.00006 0.00026 -0.00073 -0.00048 2.55540 R8 2.53872 0.00049 0.00109 -0.00014 0.00095 2.53967 R9 2.73856 -0.00089 -0.00164 -0.00029 -0.00193 2.73662 R10 2.49445 0.00005 -0.00021 0.00022 0.00002 2.49447 R11 2.56948 -0.00027 0.00000 -0.00037 -0.00037 2.56911 R12 2.49911 -0.00075 -0.00102 -0.00049 -0.00151 2.49760 R13 2.46276 -0.00054 -0.00076 0.00022 -0.00054 2.46221 R14 2.60783 -0.00034 -0.00009 -0.00050 -0.00059 2.60724 R15 2.19235 -0.00065 -0.00022 -0.00018 -0.00040 2.19194 R16 2.04257 -0.00001 0.00002 -0.00022 -0.00020 2.04237 R17 2.04153 0.00009 0.00014 0.00006 0.00020 2.04173 R18 2.93639 -0.00013 0.00033 -0.00111 -0.00078 2.93560 R19 2.05993 0.00001 0.00010 0.00030 0.00041 2.06033 R20 2.05964 0.00024 0.00016 0.00050 0.00065 2.06030 R21 2.95693 -0.00131 -0.00043 -0.00195 -0.00239 2.95455 R22 2.88342 0.00021 0.00066 -0.00047 0.00020 2.88361 R23 2.90183 -0.00007 -0.00025 0.00030 0.00005 2.90187 R24 2.84820 -0.00087 -0.00034 -0.00140 -0.00174 2.84647 R25 2.06298 0.00056 0.00037 0.00045 0.00083 2.06380 R26 2.06379 -0.00005 -0.00013 0.00005 -0.00009 2.06370 R27 2.06397 0.00012 0.00002 0.00033 0.00035 2.06432 R28 2.06407 0.00000 0.00015 -0.00029 -0.00014 2.06394 R29 2.58110 0.00023 0.00002 0.00026 0.00028 2.58138 R30 2.04057 -0.00003 0.00000 -0.00011 -0.00011 2.04046 R31 2.78693 -0.00007 -0.00011 0.00000 -0.00011 2.78682 R32 2.71186 0.00035 0.00014 0.00062 0.00075 2.71261 R33 2.64686 -0.00043 -0.00019 -0.00063 -0.00082 2.64604 R34 2.64624 -0.00051 -0.00010 -0.00091 -0.00101 2.64522 R35 2.61859 0.00003 -0.00026 0.00040 0.00015 2.61874 R36 2.04887 0.00012 0.00018 0.00009 0.00026 2.04914 R37 2.64560 -0.00038 0.00005 -0.00086 -0.00081 2.64479 R38 2.04803 0.00004 0.00014 -0.00008 0.00005 2.04809 R39 2.64459 -0.00030 -0.00012 -0.00047 -0.00059 2.64399 R40 2.61940 0.00008 -0.00024 0.00050 0.00026 2.61966 R41 2.04833 0.00000 0.00014 -0.00019 -0.00005 2.04828 R42 2.04756 0.00003 0.00003 0.00005 0.00008 2.04764 R43 2.63411 -0.00006 0.00004 -0.00031 -0.00026 2.63385 R44 2.63587 -0.00001 -0.00019 0.00030 0.00011 2.63598 R45 2.61743 0.00011 0.00038 -0.00030 0.00008 2.61750 R46 2.04414 -0.00010 -0.00007 -0.00004 -0.00011 2.04402 R47 2.61716 -0.00009 0.00035 -0.00052 -0.00017 2.61699 R48 2.62731 0.00010 -0.00016 0.00036 0.00021 2.62751 R49 2.04692 -0.00003 0.00006 -0.00014 -0.00008 2.04684 R50 2.61635 -0.00014 -0.00013 -0.00010 -0.00023 2.61612 R51 2.04715 0.00005 0.00005 0.00007 0.00012 2.04727 A1 1.56391 -0.00042 -0.00030 -0.00072 -0.00103 1.56288 A2 1.85808 0.00020 0.00081 0.00224 0.00305 1.86113 A3 1.91357 -0.00027 -0.00118 0.00153 0.00035 1.91392 A4 2.11230 0.00016 -0.00138 0.00115 -0.00023 2.11207 A5 2.25524 0.00011 0.00236 -0.00244 -0.00007 2.25516 A6 1.78773 0.00010 0.00159 -0.00285 -0.00126 1.78647 A7 1.78466 0.00032 0.00150 -0.00208 -0.00059 1.78407 A8 1.95764 -0.00017 -0.00014 -0.00010 -0.00024 1.95740 A9 2.00973 -0.00016 -0.00170 0.00303 0.00133 2.01106 A10 2.12233 0.00010 0.00103 -0.00165 -0.00063 2.12170 A11 2.15110 0.00006 0.00067 -0.00137 -0.00070 2.15040 A12 1.92906 0.00001 -0.00021 0.00038 0.00017 1.92923 A13 2.14429 0.00007 -0.00055 0.00103 0.00048 2.14477 A14 2.20976 -0.00007 0.00077 -0.00139 -0.00062 2.20914 A15 1.95494 -0.00006 -0.00089 0.00097 0.00008 1.95502 A16 1.89994 0.00009 0.00255 -0.00265 -0.00010 1.89984 A17 1.86020 -0.00008 -0.00094 0.00046 -0.00048 1.85973 A18 1.93376 -0.00010 -0.00111 0.00003 -0.00108 1.93268 A19 1.91658 0.00009 0.00048 -0.00001 0.00047 1.91705 A20 1.89615 0.00007 -0.00004 0.00122 0.00118 1.89733 A21 1.91296 -0.00045 0.00098 -0.00168 -0.00069 1.91227 A22 1.93143 -0.00013 -0.00189 0.00027 -0.00161 1.92982 A23 1.86811 0.00053 0.00061 0.00107 0.00167 1.86978 A24 1.91479 0.00031 0.00037 -0.00076 -0.00040 1.91440 A25 1.90754 0.00046 0.00010 0.00161 0.00171 1.90926 A26 1.92838 -0.00072 -0.00014 -0.00047 -0.00061 1.92777 A27 1.94544 0.00027 -0.00141 0.00140 -0.00001 1.94543 A28 1.93031 -0.00071 -0.00178 -0.00225 -0.00403 1.92629 A29 1.88409 0.00000 0.00082 -0.00028 0.00053 1.88463 A30 1.91523 0.00006 0.00087 -0.00214 -0.00126 1.91397 A31 1.90030 -0.00007 0.00069 0.00149 0.00217 1.90247 A32 1.88704 0.00046 0.00090 0.00191 0.00281 1.88985 A33 1.92460 -0.00012 -0.00109 0.00019 -0.00089 1.92370 A34 1.92390 0.00013 0.00076 0.00021 0.00096 1.92486 A35 1.92885 -0.00006 -0.00025 0.00023 -0.00001 1.92884 A36 1.89824 0.00001 0.00057 -0.00049 0.00008 1.89832 A37 1.89763 0.00000 -0.00041 -0.00027 -0.00067 1.89696 A38 1.88986 0.00004 0.00044 0.00011 0.00055 1.89040 A39 1.98423 0.00053 0.00007 0.00098 0.00105 1.98529 A40 2.14434 0.00066 -0.00126 0.00242 0.00117 2.14551 A41 2.15441 -0.00118 0.00120 -0.00334 -0.00213 2.15228 A42 1.92597 0.00006 -0.00025 0.00078 0.00053 1.92650 A43 2.10934 0.00003 0.00100 -0.00098 0.00002 2.10937 A44 2.24771 -0.00009 -0.00079 0.00024 -0.00056 2.24716 A45 1.99289 0.00000 0.00063 -0.00094 -0.00031 1.99258 A46 2.08205 -0.00001 -0.00033 0.00032 0.00000 2.08205 A47 2.20819 0.00001 -0.00031 0.00061 0.00031 2.20850 A48 2.11284 0.00008 0.00027 0.00014 0.00040 2.11325 A49 2.09043 0.00006 -0.00022 0.00040 0.00018 2.09061 A50 2.07991 -0.00014 -0.00005 -0.00054 -0.00059 2.07932 A51 2.10596 0.00010 0.00002 0.00036 0.00037 2.10633 A52 2.10110 -0.00017 -0.00038 -0.00045 -0.00083 2.10027 A53 2.07600 0.00007 0.00036 0.00009 0.00044 2.07644 A54 2.08711 0.00020 0.00033 0.00040 0.00072 2.08784 A55 2.09828 0.00011 0.00048 0.00030 0.00078 2.09906 A56 2.09775 -0.00031 -0.00080 -0.00070 -0.00150 2.09625 A57 2.09120 0.00025 0.00015 0.00053 0.00069 2.09188 A58 2.09173 0.00019 0.00050 0.00037 0.00087 2.09260 A59 2.10025 -0.00044 -0.00065 -0.00090 -0.00155 2.09870 A60 2.08646 0.00031 0.00055 0.00062 0.00117 2.08763 A61 2.09752 -0.00033 -0.00078 -0.00072 -0.00150 2.09602 A62 2.09920 0.00002 0.00023 0.00010 0.00033 2.09953 A63 2.10663 -0.00003 -0.00020 0.00007 -0.00013 2.10650 A64 2.08621 -0.00015 -0.00057 -0.00029 -0.00087 2.08535 A65 2.09032 0.00019 0.00078 0.00023 0.00100 2.09132 A66 2.09913 0.00034 0.00041 -0.00054 -0.00013 2.09899 A67 2.14020 -0.00041 -0.00043 0.00023 -0.00019 2.14001 A68 2.04340 0.00008 0.00005 0.00032 0.00037 2.04377 A69 2.09293 -0.00003 0.00029 -0.00035 -0.00006 2.09287 A70 2.08978 -0.00006 -0.00066 0.00026 -0.00039 2.08938 A71 2.10047 0.00009 0.00036 0.00009 0.00045 2.10092 A72 2.06791 0.00017 0.00085 -0.00033 0.00052 2.06843 A73 2.07634 -0.00011 -0.00001 -0.00031 -0.00032 2.07602 A74 2.13893 -0.00006 -0.00084 0.00065 -0.00019 2.13874 A75 2.06146 0.00005 0.00064 -0.00046 0.00018 2.06164 A76 2.10389 -0.00014 -0.00119 0.00052 -0.00067 2.10322 A77 2.11784 0.00009 0.00056 -0.00007 0.00049 2.11832 A78 2.08173 0.00000 -0.00022 0.00026 0.00004 2.08177 A79 2.11745 0.00010 0.00062 -0.00014 0.00048 2.11793 A80 2.08401 -0.00010 -0.00040 -0.00012 -0.00052 2.08349 A81 2.08339 -0.00001 0.00007 0.00040 0.00046 2.08385 A82 2.05178 0.00005 -0.00013 0.00005 -0.00007 2.05171 A83 2.14793 -0.00004 0.00008 -0.00042 -0.00034 2.14759 A84 3.14702 -0.00047 -0.00363 -0.00564 -0.00927 3.13775 A85 3.13962 0.00014 0.00208 -0.00144 0.00063 3.14026 D1 -0.00010 0.00005 0.00132 -0.00408 -0.00277 -0.00286 D2 3.12073 0.00008 0.00427 -0.00149 0.00280 3.12353 D3 0.00935 -0.00008 -0.00166 0.00309 0.00143 0.01078 D4 -3.11444 0.00000 0.00039 0.00130 0.00168 -3.11276 D5 1.27543 -0.00043 -0.02204 0.01373 -0.00831 1.26712 D6 -0.83865 -0.00044 -0.02193 0.01561 -0.00633 -0.84497 D7 -2.94089 0.00019 -0.02104 0.01536 -0.00569 -2.94658 D8 0.00576 -0.00002 -0.00003 0.00034 0.00031 0.00608 D9 3.08414 0.00001 -0.00282 0.00392 0.00109 3.08523 D10 -0.00702 0.00003 -0.00002 0.00011 0.00009 -0.00693 D11 -3.13581 -0.00009 -0.00188 -0.00116 -0.00304 -3.13885 D12 -3.07869 -0.00001 0.00329 -0.00404 -0.00076 -3.07945 D13 0.07570 -0.00012 0.00143 -0.00531 -0.00389 0.07182 D14 -1.58088 -0.00005 -0.00815 0.00680 -0.00135 -1.58223 D15 2.55781 0.00005 -0.00794 0.00797 0.00004 2.55784 D16 0.51561 -0.00003 -0.00868 0.00764 -0.00104 0.51457 D17 1.48385 -0.00003 -0.01175 0.01135 -0.00040 1.48345 D18 -0.66065 0.00008 -0.01153 0.01252 0.00099 -0.65966 D19 -2.70285 0.00000 -0.01228 0.01219 -0.00009 -2.70294 D20 -0.00285 0.00000 0.00008 -0.00071 -0.00064 -0.00349 D21 3.13185 0.00000 -0.00034 0.00054 0.00020 3.13206 D22 -0.00115 0.00002 -0.00010 0.00078 0.00069 -0.00046 D23 -3.13573 0.00001 0.00033 -0.00049 -0.00016 -3.13589 D24 0.00484 -0.00003 0.00007 -0.00051 -0.00044 0.00440 D25 3.13304 0.00010 0.00200 0.00084 0.00284 3.13588 D26 -0.00920 -0.00001 -0.00059 0.00388 0.00329 -0.00591 D27 -3.12989 -0.00007 -0.00355 0.00119 -0.00234 -3.13224 D28 0.01687 -0.00005 -0.00073 -0.00145 -0.00217 0.01470 D29 -3.13530 -0.00002 -0.00049 -0.00154 -0.00203 -3.13733 D30 0.95227 0.00026 -0.00059 -0.00265 -0.00324 0.94903 D31 3.07636 0.00001 -0.00206 -0.00388 -0.00594 3.07042 D32 -1.08997 -0.00039 -0.00194 -0.00391 -0.00586 -1.09582 D33 3.07749 0.00027 0.00127 -0.00536 -0.00409 3.07341 D34 -1.08160 0.00002 -0.00020 -0.00658 -0.00678 -1.08839 D35 1.03525 -0.00039 -0.00008 -0.00662 -0.00670 1.02856 D36 -1.11100 0.00035 0.00082 -0.00383 -0.00300 -1.11401 D37 1.01308 0.00009 -0.00065 -0.00505 -0.00570 1.00738 D38 3.12994 -0.00031 -0.00053 -0.00509 -0.00561 3.12433 D39 -1.04235 -0.00023 -0.00174 -0.00253 -0.00427 -1.04662 D40 1.09343 -0.00046 -0.00283 -0.00587 -0.00871 1.08473 D41 -3.12853 -0.00030 -0.00227 -0.00501 -0.00728 -3.13581 D42 3.12785 0.00021 -0.00200 -0.00011 -0.00211 3.12574 D43 -1.01955 -0.00002 -0.00309 -0.00345 -0.00654 -1.02610 D44 1.04167 0.00013 -0.00253 -0.00259 -0.00511 1.03656 D45 1.02357 -0.00010 -0.00227 -0.00133 -0.00359 1.01997 D46 -3.12383 -0.00034 -0.00336 -0.00467 -0.00803 -3.13186 D47 -1.06261 -0.00018 -0.00280 -0.00380 -0.00660 -1.06921 D48 -0.01044 -0.00032 -0.01417 -0.00563 -0.01981 -0.03025 D49 -3.11844 -0.00050 -0.01557 -0.00601 -0.02158 -3.14002 D50 2.05995 -0.00030 -0.01261 -0.00615 -0.01876 2.04119 D51 -1.04805 -0.00048 -0.01400 -0.00653 -0.02052 -1.06858 D52 -2.11463 -0.00007 -0.01217 -0.00635 -0.01853 -2.13316 D53 1.06055 -0.00025 -0.01357 -0.00673 -0.02030 1.04025 D54 1.01414 -0.00031 -0.00179 -0.00482 -0.00661 1.00754 D55 3.11030 -0.00030 -0.00130 -0.00517 -0.00647 3.10383 D56 -1.08444 -0.00020 -0.00042 -0.00476 -0.00518 -1.08962 D57 -1.13030 0.00036 0.00081 -0.00142 -0.00061 -1.13090 D58 0.96586 0.00038 0.00131 -0.00177 -0.00047 0.96539 D59 3.05431 0.00048 0.00218 -0.00136 0.00082 3.05513 D60 3.09069 -0.00019 -0.00120 -0.00336 -0.00456 3.08613 D61 -1.09634 -0.00017 -0.00070 -0.00372 -0.00442 -1.10076 D62 0.99211 -0.00007 0.00017 -0.00330 -0.00313 0.98897 D63 2.38650 -0.00010 -0.00157 -0.00315 -0.00473 2.38178 D64 -0.77788 -0.00004 0.00166 -0.00024 0.00141 -0.77647 D65 -1.74332 -0.00019 -0.00394 -0.00437 -0.00831 -1.75163 D66 1.37548 -0.00013 -0.00071 -0.00146 -0.00217 1.37331 D67 0.32708 0.00003 -0.00208 -0.00267 -0.00475 0.32233 D68 -2.83730 0.00009 0.00115 0.00024 0.00138 -2.83591 D69 -0.01660 0.00009 0.00170 -0.00164 0.00006 -0.01655 D70 3.13647 0.00005 0.00144 -0.00154 -0.00010 3.13637 D71 3.10538 0.00001 -0.00052 0.00032 -0.00021 3.10517 D72 -0.02474 -0.00002 -0.00078 0.00042 -0.00036 -0.02510 D73 2.82877 0.00000 -0.00185 0.00258 0.00074 2.82951 D74 -0.31028 -0.00001 -0.00221 0.00260 0.00039 -0.30989 D75 -0.32482 0.00003 -0.00157 0.00247 0.00090 -0.32393 D76 2.81931 0.00002 -0.00193 0.00248 0.00055 2.81985 D77 3.13366 -0.00002 -0.00112 0.00038 -0.00074 3.13292 D78 -0.02517 -0.00005 -0.00170 -0.00009 -0.00180 -0.02697 D79 -0.01046 -0.00001 -0.00076 0.00037 -0.00039 -0.01085 D80 3.11390 -0.00004 -0.00134 -0.00011 -0.00145 3.11245 D81 -3.13734 0.00002 0.00103 -0.00016 0.00088 -3.13646 D82 -0.00303 0.00004 0.00141 0.00007 0.00148 -0.00154 D83 0.00675 0.00002 0.00068 -0.00015 0.00053 0.00728 D84 3.14106 0.00003 0.00105 0.00009 0.00114 -3.14099 D85 0.00729 0.00000 0.00019 -0.00033 -0.00015 0.00715 D86 3.13947 -0.00001 0.00002 -0.00042 -0.00040 3.13907 D87 -3.11731 0.00003 0.00078 0.00014 0.00091 -3.11640 D88 0.01487 0.00002 0.00061 0.00005 0.00066 0.01553 D89 3.13708 0.00001 0.00068 -0.00021 0.00047 3.13755 D90 -0.00035 0.00001 0.00047 0.00009 0.00055 0.00021 D91 0.00490 0.00001 0.00084 -0.00013 0.00071 0.00560 D92 -3.13253 0.00002 0.00063 0.00016 0.00079 -3.13173 D93 -3.14073 0.00000 -0.00075 0.00043 -0.00033 -3.14106 D94 0.00454 -0.00002 -0.00091 0.00008 -0.00083 0.00371 D95 -0.00331 -0.00001 -0.00054 0.00013 -0.00041 -0.00372 D96 -3.14122 -0.00002 -0.00070 -0.00021 -0.00092 3.14105 D97 0.00006 0.00000 -0.00004 -0.00010 -0.00013 -0.00008 D98 -3.13424 -0.00002 -0.00041 -0.00033 -0.00074 -3.13497 D99 3.13796 0.00001 0.00013 0.00024 0.00037 3.13833 D100 0.00367 -0.00001 -0.00025 0.00001 -0.00023 0.00344 D101 -3.10887 -0.00004 0.00011 -0.00076 -0.00064 -3.10951 D102 0.03074 -0.00014 -0.00206 -0.00081 -0.00286 0.02787 D103 0.00095 0.00013 0.00142 -0.00040 0.00102 0.00197 D104 3.14056 0.00002 -0.00075 -0.00045 -0.00120 3.13936 D105 -0.01914 -0.00023 -0.00227 -0.00141 -0.00368 -0.02282 D106 3.10783 0.00008 -0.00055 0.00176 0.00121 3.10904 D107 -3.12815 -0.00041 -0.00362 -0.00176 -0.00539 -3.13354 D108 -0.00118 -0.00010 -0.00191 0.00141 -0.00050 -0.00168 D109 3.13912 -0.00004 -0.00023 0.00013 -0.00009 3.13903 D110 -0.00035 -0.00005 0.00006 -0.00074 -0.00067 -0.00102 D111 -0.00048 0.00006 0.00197 0.00018 0.00215 0.00167 D112 -3.13994 0.00005 0.00225 -0.00069 0.00157 -3.13838 D113 -3.13955 -0.00006 -0.00086 0.00002 -0.00084 -3.14039 D114 0.00076 0.00001 -0.00017 0.00002 -0.00015 0.00061 D115 -0.00010 -0.00005 -0.00115 0.00089 -0.00026 -0.00036 D116 3.14022 0.00003 -0.00046 0.00089 0.00043 3.14065 D117 -0.00010 0.00007 0.00069 0.00009 0.00079 0.00068 D118 3.13922 0.00014 0.00148 0.00037 0.00185 3.14107 D119 -3.14040 0.00000 0.00000 0.00010 0.00009 -3.14031 D120 -0.00108 0.00006 0.00078 0.00037 0.00115 0.00007 D121 3.12799 0.00031 0.00254 0.00185 0.00439 3.13238 D122 0.00077 0.00000 0.00085 -0.00127 -0.00042 0.00035 D123 -0.01138 0.00024 0.00177 0.00158 0.00335 -0.00803 D124 -3.13860 -0.00006 0.00008 -0.00154 -0.00146 -3.14006 Item Value Threshold Converged? Maximum Force 0.001309 0.000002 NO RMS Force 0.000272 0.000001 NO Maximum Displacement 0.087686 0.000006 NO RMS Displacement 0.019300 0.000004 NO Predicted change in Energy=-5.337175D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998317 7.915058 6.673289 2 9 0 -2.008649 10.812837 2.831693 3 9 0 2.413700 9.465743 0.002915 4 8 0 1.068378 8.391899 4.472345 5 7 0 1.120651 11.164888 5.090093 6 7 0 2.150516 10.895066 5.923867 7 7 0 2.712475 12.537208 4.471995 8 7 0 -0.511732 7.365457 6.485618 9 7 0 3.798301 4.303486 11.980494 10 6 0 3.075229 11.743400 5.514376 11 6 0 1.475376 12.137802 4.233492 12 6 0 -0.105574 10.396501 5.145925 13 6 0 -0.068092 9.170032 4.193250 14 6 0 -1.370639 8.324000 4.372321 15 6 0 -1.386397 7.110625 3.431281 16 6 0 -1.502601 7.860374 5.799394 17 6 0 -2.212737 7.221113 8.034298 18 6 0 -0.891635 7.005265 7.762131 19 6 0 3.006132 4.759699 11.266514 20 6 0 0.111153 6.431147 8.678435 21 6 0 -0.109444 6.395212 10.060705 22 6 0 0.834042 5.844508 10.913312 23 6 0 2.023224 5.326782 10.387408 24 6 0 2.259510 5.364596 9.008881 25 6 0 1.306523 5.914166 8.165366 26 6 0 0.060454 9.652311 2.751243 27 6 0 1.186659 9.324099 1.998551 28 6 0 1.313584 9.797444 0.703021 29 6 0 0.354533 10.597729 0.105035 30 6 0 -0.774708 10.931183 0.844553 31 6 0 -0.900111 10.457754 2.139421 32 1 0 4.045146 11.795246 5.988343 33 1 0 0.810071 12.521799 3.473719 34 1 0 0.897714 7.942926 5.320323 35 1 0 -2.223697 8.965188 4.140172 36 1 0 -2.761850 6.999229 8.937142 37 1 0 -1.016496 6.814606 10.481652 38 1 0 0.657353 5.822329 11.982384 39 1 0 3.181574 4.963380 8.604320 40 1 0 1.483278 5.939632 7.096621 41 1 0 1.959106 8.703424 2.432206 42 1 0 0.487982 10.950384 -0.910356 43 1 0 -1.557124 11.554397 0.428479 44 1 0 -0.942652 11.050521 4.900422 45 1 0 -0.215011 10.060626 6.177373 46 1 0 -0.509659 6.484106 3.608509 47 1 0 -2.285205 6.512863 3.599044 48 1 0 -1.379696 7.434970 2.388386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912680 0.000000 3 F 8.728598 5.419762 0.000000 4 O 4.648606 4.245088 4.789450 0.000000 5 N 5.480310 3.875156 5.517105 2.841445 0.000000 6 N 5.996045 5.183334 6.096712 3.089301 1.352259 7 N 7.669622 5.287065 5.431008 4.459444 2.190710 8 N 2.553504 5.241790 7.415847 2.757463 4.364383 9 N 9.349005 12.640921 13.115960 8.974403 10.085944 10 C 7.272362 5.823105 6.000128 4.042999 2.082083 11 C 6.618014 3.982336 5.090985 3.775511 1.343934 12 C 4.105893 3.025012 5.802034 2.418740 1.448159 13 C 4.038783 2.884165 4.879102 1.405329 2.489355 14 C 2.847985 2.995814 5.892071 2.442012 3.846084 15 C 3.708910 3.801720 5.633916 2.958276 5.047177 16 C 1.733162 4.216677 7.177310 2.941685 4.278360 17 C 1.717859 6.325284 9.536529 4.982366 5.944171 18 C 2.539962 6.328865 8.785477 4.072726 5.337746 19 C 8.191911 11.529732 12.221558 7.944086 9.095584 20 C 3.986402 7.607704 9.474975 4.738357 6.025246 21 C 4.704265 8.682223 10.814507 6.050107 6.997851 22 C 6.078811 9.903421 11.603682 6.930381 7.892937 23 C 6.760897 10.170625 11.185757 6.730130 7.934712 24 C 6.293218 9.276754 9.897000 5.582430 7.092058 25 C 4.976094 7.964635 8.970237 4.453570 6.087851 26 C 5.268450 2.373706 3.622966 2.359394 2.980290 27 C 6.430598 3.622218 2.346967 2.646250 3.598679 28 C 7.601313 4.074248 1.345522 4.030320 4.599297 29 C 7.847310 3.614632 2.352018 4.944557 5.075373 30 C 6.929329 2.342081 3.608575 4.796436 4.655278 31 C 5.605687 1.354320 4.065721 3.685816 3.645543 32 H 8.070649 6.897681 6.626730 4.768875 3.123600 33 H 6.779611 3.358263 4.894649 4.256765 2.133152 34 H 4.124361 4.782950 5.735155 0.974562 3.237861 35 H 2.849471 2.274241 6.234814 3.358089 4.114085 36 H 2.453506 7.237916 10.615575 6.045213 6.872141 37 H 4.431957 8.688618 11.340136 6.553345 7.249914 38 H 6.777162 10.758618 12.643848 7.948101 8.732768 39 H 7.115640 9.719968 9.738843 5.770057 7.419966 40 H 4.915914 7.357397 7.976202 3.615603 5.609006 41 H 6.571479 4.511352 2.586357 2.247801 3.718356 42 H 8.881394 4.500558 2.597424 5.988002 6.037523 43 H 7.370175 2.555235 4.506775 5.766065 5.390069 44 H 4.147281 2.339333 6.145095 3.360917 2.075157 45 H 3.549111 3.869953 6.737057 2.709033 2.045865 46 H 4.199276 4.646324 5.516928 2.622230 5.173270 47 H 3.453354 4.376652 6.612968 3.942074 5.955200 48 H 4.605520 3.464403 4.919793 3.354350 5.240539 6 7 8 9 10 6 N 0.000000 7 N 2.262821 0.000000 8 N 4.456599 6.418504 0.000000 9 N 9.102025 11.196015 7.625333 0.000000 10 C 1.320018 1.359514 5.742473 9.883615 0.000000 11 C 2.203991 1.321674 5.638790 11.260041 2.087043 12 C 2.437971 3.602528 3.338708 9.953713 3.473817 13 C 3.300454 4.375743 2.950976 9.963606 4.271775 14 C 4.627765 5.867953 2.474379 10.038265 5.723839 15 C 5.748455 6.879799 3.187312 10.385094 6.760769 16 C 4.750801 6.434409 1.302946 8.885776 6.009630 17 C 6.081926 8.075183 2.304921 7.759999 7.400248 18 C 5.269198 7.376787 1.379691 6.862193 6.575586 19 C 8.180384 10.331571 6.482462 1.159926 9.047870 20 C 5.627897 7.857798 2.463608 5.387541 6.856898 21 C 6.516865 8.770463 3.726186 4.830257 7.708072 22 C 7.220512 9.476882 4.871229 3.507201 8.304719 23 C 7.137590 9.351867 5.079977 2.595372 8.125647 24 C 6.333664 8.499110 4.248539 3.510600 7.318887 25 C 5.526844 7.712482 2.869468 4.833058 6.643496 26 C 3.997292 4.279817 4.416181 11.303119 4.593085 27 C 4.336480 4.332449 5.182141 11.474599 4.666984 28 C 5.400228 4.865015 6.533358 12.788229 5.480810 29 C 6.096947 5.328397 7.204848 13.874565 6.162444 30 C 5.861541 5.281865 6.678710 13.742196 6.106468 31 C 4.880532 4.776590 5.348137 12.521853 5.370897 32 H 2.098596 2.150775 6.374595 9.596524 1.080774 33 H 3.232071 2.148473 6.116091 12.199812 3.146606 34 H 3.263266 5.012030 1.917791 8.125073 4.384385 35 H 5.102915 6.102068 3.315280 10.930076 6.138853 36 H 6.956200 8.976357 3.347705 7.717810 8.264018 37 H 6.888651 9.097767 4.065281 5.633340 8.106112 38 H 8.041630 10.281977 5.827730 3.488903 9.096171 39 H 6.590357 8.640546 4.888699 3.494906 7.451694 40 H 5.135843 7.206080 2.527126 5.646992 6.222663 41 H 4.126939 4.407517 4.932073 10.672951 4.470677 42 H 7.033753 6.036232 8.279587 14.876609 6.971363 43 H 6.661877 5.961998 7.438346 14.652827 6.881916 44 H 3.261794 3.969099 4.034630 10.868603 4.123154 45 H 2.521165 4.196659 2.728918 9.106456 3.754594 46 H 5.647476 6.911426 3.009076 9.664562 6.644090 47 H 6.654631 7.876013 3.493484 10.589575 7.730541 48 H 6.077359 6.864410 4.188736 11.341357 6.941235 11 12 13 14 15 11 C 0.000000 12 C 2.522710 0.000000 13 C 3.345381 1.553455 0.000000 14 C 4.760689 2.548355 1.563479 0.000000 15 C 5.840017 3.921414 2.561187 1.535605 0.000000 16 C 5.442130 2.968272 2.520460 1.506287 2.486682 17 C 7.226488 4.781832 4.811594 3.916064 4.677907 18 C 6.663105 4.354642 4.254568 3.668694 4.360293 19 C 10.307426 8.883573 8.884422 8.910122 9.285045 20 C 7.361015 5.315038 5.258375 4.931655 5.498816 21 C 8.333391 6.337617 6.490637 6.137471 6.789087 22 C 9.199829 7.407177 7.551966 7.334376 7.906592 23 C 9.195695 7.596511 7.583651 7.528804 7.949549 24 C 8.324394 6.770238 6.564250 6.590429 6.888460 25 C 7.363545 5.585908 5.316760 5.230840 5.576280 26 C 3.221294 2.513142 1.525942 2.537780 3.002664 27 C 3.604891 3.567334 2.532753 3.629705 3.684128 28 C 4.238830 4.702369 3.805833 4.779106 4.685327 29 C 4.546676 5.065842 4.350911 5.133789 5.123928 30 C 4.243078 4.385821 3.848990 4.426927 4.654244 31 C 3.584778 3.110323 2.562947 3.124123 3.620586 32 H 3.130586 4.460340 5.199311 6.632632 7.614848 33 H 1.080435 2.855096 3.538819 4.815029 5.840126 34 H 4.371714 2.656507 1.925841 2.487841 3.078696 35 H 4.874150 2.747115 2.165967 1.092118 2.154762 36 H 8.153732 5.742002 5.871392 4.952583 5.676160 37 H 8.578190 6.490742 6.781703 6.302984 7.066271 38 H 10.029939 8.260888 8.509053 8.263423 8.885830 39 H 8.572490 7.230812 6.907517 7.065849 7.227541 40 H 6.827509 5.117943 4.612136 4.609975 4.800102 41 H 3.908142 3.807057 2.725533 3.872365 3.837649 42 H 5.370669 6.110453 5.433752 6.185389 6.091539 43 H 4.900463 5.069716 4.698501 5.101385 5.365917 44 H 2.733832 1.090282 2.191161 2.809978 4.228245 45 H 3.309191 1.090264 2.179791 2.758543 4.197103 46 H 6.024554 4.223005 2.784080 2.170232 1.092065 47 H 6.795912 4.714474 3.511298 2.171314 1.092391 48 H 5.802800 4.242414 2.826355 2.174042 1.092188 16 17 18 19 20 16 C 0.000000 17 C 2.430585 0.000000 18 C 2.226393 1.366007 0.000000 19 C 7.735132 6.613802 5.702268 0.000000 20 C 3.596633 2.537602 1.474723 4.227623 0.000000 21 C 4.716605 3.035174 2.503484 3.719636 1.400223 22 C 5.972920 4.412100 3.775614 2.453475 2.421031 23 C 6.316677 5.202786 4.266824 1.435451 2.792173 24 C 5.539242 4.939379 3.765089 2.453620 2.421191 25 C 4.156528 3.756392 2.486965 3.720025 1.399793 26 C 3.865928 6.244100 5.746505 10.253024 6.746115 27 C 4.880677 7.239384 6.550965 10.489965 7.358447 28 C 6.136460 8.533465 7.905079 11.825015 8.739853 29 C 6.585421 8.992531 8.549259 12.872147 9.535346 30 C 5.874533 8.217358 7.954834 12.688548 9.077708 31 C 4.528220 6.851890 6.598077 11.446851 7.745639 32 H 6.804146 8.016840 7.103664 8.856498 7.175406 33 H 5.699657 7.617973 7.191553 11.216084 8.041990 34 H 2.449048 4.190654 3.169133 7.066509 3.765777 35 H 2.119813 4.266864 4.328310 9.788871 5.698133 36 H 3.488947 1.079762 2.208709 6.611436 2.940032 37 H 4.822185 2.754230 2.729054 4.584777 2.161069 38 H 6.859183 5.077538 4.648573 2.675522 3.403685 39 H 6.180750 5.875447 4.633531 2.675733 3.404015 40 H 3.779884 4.022681 2.686762 4.593401 2.150919 41 H 4.902254 7.140374 6.278420 9.731096 6.898808 42 H 7.650576 10.060227 9.627011 13.890350 10.607093 43 H 6.518857 8.778135 8.655630 13.581393 9.853558 44 H 3.361358 5.108684 4.955408 9.782355 6.059909 45 H 2.577181 3.937246 3.507777 8.023399 4.419820 46 H 2.771286 4.799090 4.203580 8.601128 5.108068 47 H 2.696255 4.492031 4.417668 9.479553 5.616887 48 H 3.439629 5.711043 5.412946 10.257374 6.541790 21 22 23 24 25 21 C 0.000000 22 C 1.385778 0.000000 23 C 2.407603 1.399561 0.000000 24 C 2.789346 2.426754 1.399142 0.000000 25 C 2.414266 2.789139 2.407520 1.386265 0.000000 26 C 8.004111 9.039755 8.992979 7.897998 6.696203 27 C 8.675056 9.576265 9.330129 8.122401 7.047809 28 C 10.058153 10.959275 10.690078 9.462147 8.412282 29 C 10.816274 11.817017 11.674527 10.502051 9.370751 30 C 10.293448 11.394834 11.415069 10.336809 9.115716 31 C 8.937345 10.063324 10.144065 9.116630 7.862915 32 H 7.937576 8.365273 8.079663 7.325668 6.842995 33 H 9.042620 9.996717 10.051821 9.163212 8.119042 34 H 5.087338 5.974022 5.812601 4.701887 3.518133 35 H 6.791727 8.060014 8.384646 7.534437 6.162254 36 H 2.943210 4.262519 5.272313 5.281215 4.280731 37 H 1.084356 2.133520 3.385616 3.873473 3.401821 38 H 2.146863 1.083801 2.157572 3.408540 3.872916 39 H 3.873242 3.408627 2.157137 1.083903 2.147671 40 H 3.395602 3.872685 3.390635 2.142415 1.083562 41 H 8.234120 9.020439 8.642399 7.381779 6.408974 42 H 11.894146 12.883666 12.713038 11.520877 10.411640 43 H 11.022375 12.175887 12.279346 11.247383 9.993603 44 H 6.999618 8.149482 8.465496 7.711227 6.488512 45 H 5.341036 6.426918 6.718881 6.016094 4.843584 46 H 6.465208 7.454849 7.328599 6.171355 4.938451 47 H 6.819153 7.979656 8.127191 7.158162 5.840397 48 H 7.845962 8.950116 8.944757 7.833341 6.549971 26 27 28 29 30 26 C 0.000000 27 C 1.393774 0.000000 28 C 2.405538 1.385122 0.000000 29 C 2.825370 2.428985 1.384854 0.000000 30 C 2.443047 2.785928 2.380411 1.390419 0.000000 31 C 1.394901 2.378997 2.720238 2.394253 1.384393 32 H 5.563161 5.495085 6.275929 7.047552 7.101843 33 H 3.052517 3.541642 3.918214 3.906096 3.457469 34 H 3.197369 3.609057 4.993161 5.877265 5.635529 35 H 2.760183 4.043005 5.001901 5.059130 4.101928 36 H 7.298602 8.315034 9.604162 10.033303 9.214065 37 H 8.304914 9.116712 10.485619 11.129506 10.482287 38 H 10.011943 10.593369 11.977320 12.804981 12.337036 39 H 8.123174 8.162826 9.449237 10.581865 10.558448 40 H 5.889883 6.126411 7.469246 8.476686 8.312788 41 H 2.146404 1.081651 2.145614 3.402759 3.867466 42 H 3.908335 3.405098 2.147993 1.083141 2.162051 43 H 3.410238 3.868811 3.376865 2.162004 1.083368 44 H 2.753213 3.991911 4.927370 4.988330 4.061098 45 H 3.461354 4.468748 5.689851 6.122593 5.432320 46 H 3.331284 3.678997 4.769097 5.472024 5.242728 47 H 4.009615 4.745362 5.668042 5.988525 5.421289 48 H 2.668763 3.210445 3.959229 4.268991 3.869488 31 32 33 34 35 31 C 0.000000 32 H 6.407703 0.000000 33 H 2.994221 4.161361 0.000000 34 H 4.435614 5.019258 4.937986 0.000000 35 H 2.825357 7.122034 4.722012 3.490127 0.000000 36 H 7.850891 8.833595 8.550228 5.231096 5.212056 37 H 9.103784 8.403381 9.220603 5.619308 6.804168 38 H 10.990758 9.114900 10.830679 6.995553 8.926269 39 H 9.415052 7.366375 9.438051 4.987820 8.072176 40 H 7.118132 6.486884 7.543444 2.740676 5.624610 41 H 3.367272 5.153352 4.121289 3.169562 4.525650 42 H 3.386831 7.807642 4.668319 6.930660 6.066469 43 H 2.135794 7.896552 3.976552 6.557369 4.574384 44 H 2.824236 5.159101 2.696698 3.635988 2.562746 45 H 4.114867 4.603648 3.797093 2.541130 3.063494 46 H 4.254474 7.390404 6.181715 2.653142 3.062084 47 H 4.428447 8.584035 6.760455 3.890868 2.512070 48 H 3.070702 7.835855 5.643480 3.747115 2.474401 36 37 38 39 40 36 H 0.000000 37 H 2.337917 0.000000 38 H 4.727529 2.457351 0.000000 39 H 6.291243 4.957338 4.303580 0.000000 40 H 4.746723 4.298009 4.956469 2.471929 0.000000 41 H 8.216198 8.787230 10.059878 7.319654 5.442584 42 H 11.097129 12.212533 13.876180 11.559789 9.497891 43 H 9.726165 11.127631 13.086375 11.521334 9.232212 44 H 6.001463 7.007036 8.946965 8.232945 6.068741 45 H 4.845087 5.450306 7.240326 6.588533 4.551020 46 H 5.807930 6.899725 8.480663 6.394993 4.054032 47 H 5.381360 7.005067 8.911558 7.572275 5.173307 48 H 6.707193 8.125129 9.939566 8.096405 5.709653 41 42 43 44 45 41 H 0.000000 42 H 4.287862 0.000000 43 H 4.950438 2.517889 0.000000 44 H 4.474500 5.985138 4.541997 0.000000 45 H 4.538178 7.177868 6.089533 1.771993 0.000000 46 H 3.521912 6.431413 6.075987 4.765361 4.413318 47 H 4.916731 6.907738 5.999970 4.907786 4.849753 48 H 3.571904 5.169918 4.565347 4.424199 4.754681 46 47 48 46 H 0.000000 47 H 1.775804 0.000000 48 H 1.774770 1.770853 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2316095 0.0731303 0.0655784 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8010502914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.7585981546 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.009208 0.002482 -0.004463 Rot= 1.000000 -0.000158 0.000150 -0.000182 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2355 2259. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1616 1397. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99726816 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000060135 -0.000258181 -0.000078801 2 9 -0.000112425 0.000092539 0.000146616 3 9 -0.000379326 0.000127076 0.000197617 4 8 -0.000356857 0.000098402 -0.000386972 5 7 -0.000876526 -0.000700308 -0.000142436 6 7 0.000031160 0.000660583 -0.000509254 7 7 -0.000340430 -0.000494613 0.000400699 8 7 -0.000306864 -0.000361935 0.000106776 9 7 -0.000059325 -0.000016302 -0.000236525 10 6 0.001056789 0.000041180 0.000329943 11 6 -0.000049065 0.000289910 -0.000112871 12 6 0.000220463 0.000332721 0.000008514 13 6 0.000529797 -0.000354181 0.000293289 14 6 0.000125484 -0.000015308 0.000064587 15 6 -0.000077792 0.000014047 -0.000017535 16 6 -0.000008680 0.000242184 0.000010779 17 6 0.000063553 0.000148254 0.000291089 18 6 -0.000086146 -0.000052166 -0.000001861 19 6 -0.000022198 0.000077478 0.000391963 20 6 -0.000040125 0.000016944 0.000012409 21 6 0.000098909 -0.000078280 0.000082409 22 6 -0.000178326 0.000087333 -0.000111588 23 6 0.000219708 -0.000132158 -0.000155257 24 6 -0.000235160 0.000117611 -0.000064462 25 6 0.000135552 -0.000060099 -0.000002000 26 6 0.000115487 0.000075609 -0.000028047 27 6 -0.000031379 -0.000008923 0.000041757 28 6 0.000474937 -0.000160427 -0.000383503 29 6 -0.000081862 0.000053777 0.000068554 30 6 0.000030551 -0.000005537 0.000015808 31 6 0.000137914 -0.000032422 -0.000148981 32 1 0.000084258 0.000024588 0.000042273 33 1 -0.000060482 -0.000100438 -0.000041853 34 1 -0.000034601 0.000260865 -0.000093068 35 1 -0.000017710 -0.000045810 -0.000050263 36 1 0.000022772 -0.000006321 0.000032295 37 1 -0.000016266 0.000034454 0.000013344 38 1 0.000018407 -0.000013268 0.000040489 39 1 0.000045710 -0.000020202 -0.000000821 40 1 0.000000349 -0.000001530 -0.000009199 41 1 -0.000034340 0.000037694 0.000055664 42 1 0.000046536 -0.000019963 -0.000005838 43 1 -0.000033401 0.000001451 0.000024485 44 1 -0.000133074 -0.000047011 -0.000072830 45 1 -0.000021368 0.000059022 0.000017590 46 1 0.000030278 0.000081002 0.000027284 47 1 0.000012953 -0.000002216 -0.000004511 48 1 0.000032028 0.000012874 -0.000057757 ------------------------------------------------------------------- Cartesian Forces: Max 0.001056789 RMS 0.000214922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000782183 RMS 0.000143421 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.45D-05 DEPred=-5.34D-05 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 6.18D-02 DXNew= 4.2426D-01 1.8544D-01 Trust test= 8.33D-01 RLast= 6.18D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00260 0.00297 0.00640 0.00782 0.00803 Eigenvalues --- 0.01080 0.01105 0.01294 0.01500 0.01607 Eigenvalues --- 0.01656 0.01751 0.01797 0.01873 0.01983 Eigenvalues --- 0.02079 0.02107 0.02145 0.02157 0.02163 Eigenvalues --- 0.02191 0.02192 0.02209 0.02214 0.02220 Eigenvalues --- 0.02223 0.02229 0.02243 0.02252 0.02260 Eigenvalues --- 0.02272 0.02275 0.02289 0.02394 0.02464 Eigenvalues --- 0.02509 0.02543 0.03130 0.04292 0.04449 Eigenvalues --- 0.05046 0.05366 0.05469 0.05568 0.05616 Eigenvalues --- 0.05893 0.06906 0.07975 0.09499 0.12667 Eigenvalues --- 0.15622 0.15905 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16047 0.16258 0.17101 Eigenvalues --- 0.18548 0.19151 0.20788 0.21944 0.22053 Eigenvalues --- 0.22433 0.22837 0.23243 0.23538 0.23676 Eigenvalues --- 0.23756 0.24003 0.24570 0.24948 0.24990 Eigenvalues --- 0.24997 0.24998 0.25000 0.25184 0.25899 Eigenvalues --- 0.26667 0.27719 0.28937 0.29407 0.30042 Eigenvalues --- 0.30797 0.32766 0.33548 0.34484 0.34514 Eigenvalues --- 0.34623 0.34645 0.34749 0.34964 0.35239 Eigenvalues --- 0.35394 0.35504 0.35527 0.35556 0.35566 Eigenvalues --- 0.35610 0.35799 0.35888 0.36036 0.36266 Eigenvalues --- 0.38093 0.39821 0.40068 0.41975 0.42592 Eigenvalues --- 0.43250 0.43430 0.44474 0.45836 0.46206 Eigenvalues --- 0.46803 0.46834 0.46972 0.47140 0.47518 Eigenvalues --- 0.47876 0.48197 0.48265 0.50243 0.52119 Eigenvalues --- 0.52926 0.53659 0.53998 0.56266 0.59722 Eigenvalues --- 0.64152 0.64519 1.28063 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.00729855D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.68902 0.13734 0.03969 0.04317 0.09077 Iteration 1 RMS(Cart)= 0.00875044 RMS(Int)= 0.00001536 Iteration 2 RMS(Cart)= 0.00002622 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27520 0.00006 0.00054 -0.00014 0.00040 3.27560 R2 3.24628 0.00008 -0.00015 0.00054 0.00039 3.24668 R3 2.55929 0.00019 -0.00008 0.00066 0.00059 2.55988 R4 2.54267 -0.00044 -0.00008 -0.00112 -0.00120 2.54147 R5 2.65569 -0.00061 -0.00011 -0.00138 -0.00149 2.65420 R6 1.84165 -0.00020 -0.00025 -0.00045 -0.00071 1.84095 R7 2.55540 0.00034 0.00036 -0.00009 0.00027 2.55567 R8 2.53967 -0.00002 -0.00014 0.00056 0.00042 2.54009 R9 2.73662 -0.00028 0.00028 -0.00154 -0.00126 2.73536 R10 2.49447 0.00005 -0.00005 0.00008 0.00003 2.49450 R11 2.56911 -0.00012 0.00014 -0.00037 -0.00023 2.56888 R12 2.49760 0.00024 0.00043 -0.00081 -0.00038 2.49722 R13 2.46221 0.00003 -0.00005 -0.00020 -0.00025 2.46196 R14 2.60724 0.00007 0.00019 -0.00029 -0.00009 2.60715 R15 2.19194 -0.00018 0.00010 -0.00033 -0.00023 2.19171 R16 2.04237 0.00009 0.00012 -0.00002 0.00010 2.04246 R17 2.04173 0.00003 -0.00003 0.00016 0.00013 2.04186 R18 2.93560 0.00001 0.00033 -0.00050 -0.00018 2.93543 R19 2.06033 0.00009 -0.00018 0.00049 0.00031 2.06064 R20 2.06030 0.00000 -0.00017 0.00039 0.00021 2.06051 R21 2.95455 0.00030 0.00043 -0.00043 -0.00001 2.95454 R22 2.88361 0.00008 0.00029 0.00003 0.00033 2.88394 R23 2.90187 -0.00005 -0.00010 -0.00001 -0.00011 2.90176 R24 2.84647 0.00042 0.00037 -0.00013 0.00025 2.84672 R25 2.06380 0.00000 -0.00019 0.00044 0.00025 2.06406 R26 2.06370 -0.00002 0.00001 -0.00008 -0.00007 2.06363 R27 2.06432 -0.00001 -0.00015 0.00023 0.00008 2.06440 R28 2.06394 0.00006 0.00010 -0.00002 0.00008 2.06402 R29 2.58138 -0.00012 -0.00006 0.00000 -0.00006 2.58132 R30 2.04046 0.00002 0.00006 -0.00006 0.00000 2.04045 R31 2.78682 -0.00005 -0.00002 -0.00012 -0.00013 2.78669 R32 2.71261 0.00002 -0.00027 0.00053 0.00026 2.71286 R33 2.64604 0.00001 0.00029 -0.00053 -0.00025 2.64579 R34 2.64522 0.00004 0.00039 -0.00064 -0.00025 2.64498 R35 2.61874 -0.00014 -0.00015 -0.00003 -0.00018 2.61856 R36 2.04914 0.00003 -0.00005 0.00021 0.00016 2.04929 R37 2.64479 0.00007 0.00036 -0.00050 -0.00013 2.64465 R38 2.04809 0.00004 0.00002 0.00008 0.00010 2.04819 R39 2.64399 0.00001 0.00022 -0.00039 -0.00017 2.64382 R40 2.61966 -0.00012 -0.00019 0.00007 -0.00012 2.61954 R41 2.04828 0.00005 0.00007 0.00002 0.00009 2.04837 R42 2.04764 0.00001 -0.00002 0.00006 0.00004 2.04768 R43 2.63385 -0.00001 0.00016 -0.00023 -0.00007 2.63378 R44 2.63598 -0.00002 -0.00009 0.00006 -0.00002 2.63596 R45 2.61750 0.00013 0.00009 0.00016 0.00025 2.61775 R46 2.04402 -0.00002 0.00000 -0.00008 -0.00008 2.04395 R47 2.61699 0.00004 0.00016 -0.00010 0.00006 2.61706 R48 2.62751 0.00001 -0.00014 0.00018 0.00004 2.62755 R49 2.04684 0.00000 0.00005 -0.00006 0.00000 2.04684 R50 2.61612 -0.00005 0.00005 -0.00020 -0.00015 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Maximum Force 0.000782 0.000002 NO RMS Force 0.000143 0.000001 NO Maximum Displacement 0.037313 0.000006 NO RMS Displacement 0.008754 0.000004 NO Predicted change in Energy=-1.343911D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994893 7.918500 6.672967 2 9 0 -2.008602 10.811978 2.836849 3 9 0 2.410098 9.473332 -0.001548 4 8 0 1.073377 8.393066 4.469064 5 7 0 1.118940 11.167947 5.085066 6 7 0 2.151903 10.905503 5.917594 7 7 0 2.704684 12.544116 4.460508 8 7 0 -0.510640 7.359404 6.486531 9 7 0 3.792808 4.285024 11.977762 10 6 0 3.073662 11.755215 5.504268 11 6 0 1.468713 12.140042 4.225155 12 6 0 -0.103549 10.395236 5.145661 13 6 0 -0.064232 9.169109 4.192771 14 6 0 -1.364942 8.320303 4.372038 15 6 0 -1.375721 7.105483 3.432892 16 6 0 -1.498795 7.858480 5.799657 17 6 0 -2.210773 7.229367 8.037522 18 6 0 -0.891322 7.005013 7.764382 19 6 0 2.997600 4.749291 11.272608 20 6 0 0.109410 6.428865 8.681548 21 6 0 -0.109520 6.399152 10.064098 22 6 0 0.831701 5.845987 10.917461 23 6 0 2.017249 5.319370 10.392364 24 6 0 2.251754 5.351419 9.013478 25 6 0 1.301161 5.903456 8.168979 26 6 0 0.061698 9.653367 2.751015 27 6 0 1.187096 9.327500 1.996171 28 6 0 1.311552 9.802660 0.700924 29 6 0 0.350692 10.603130 0.106025 30 6 0 -0.777644 10.934552 0.847877 31 6 0 -0.900558 10.458984 2.142114 32 1 0 4.044243 11.812414 5.976375 33 1 0 0.801172 12.518180 3.464306 34 1 0 0.908092 7.948888 5.320196 35 1 0 -2.219026 8.959295 4.136994 36 1 0 -2.759881 7.013111 8.941731 37 1 0 -1.013426 6.826001 10.484532 38 1 0 0.656628 5.828593 11.986941 39 1 0 3.171285 4.943635 8.609595 40 1 0 1.476697 5.924637 7.099917 41 1 0 1.961037 8.707856 2.428534 42 1 0 0.482608 10.957303 -0.909037 43 1 0 -1.561546 11.557620 0.434301 44 1 0 -0.944436 11.045194 4.901662 45 1 0 -0.208420 10.059778 6.177840 46 1 0 -0.496378 6.483291 3.612211 47 1 0 -2.272214 6.504163 3.600615 48 1 0 -1.368708 7.428196 2.389447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905180 0.000000 3 F 8.728149 5.419722 0.000000 4 O 4.651153 4.244273 4.789589 0.000000 5 N 5.477587 3.868166 5.514749 2.842797 0.000000 6 N 5.998524 5.177792 6.095410 3.094155 1.352402 7 N 7.666582 5.277465 5.424614 4.460095 2.190548 8 N 2.553206 5.242551 7.422572 2.765455 4.373172 9 N 9.349646 12.641747 13.127616 8.980639 10.101161 10 C 7.274174 5.816720 5.996776 4.046830 2.083640 11 C 6.613394 3.972766 5.085525 3.775660 1.344157 12 C 4.102043 3.022171 5.801904 2.419013 1.447491 13 C 4.037842 2.884114 4.879260 1.404541 2.488260 14 C 2.848239 2.996589 5.891406 2.441334 3.845407 15 C 3.712250 3.807087 5.633340 2.954591 5.045456 16 C 1.733373 4.214414 7.179218 2.944882 4.279690 17 C 1.718068 6.318463 9.540151 4.987357 5.942760 18 C 2.539814 6.326284 8.792135 4.079933 5.343210 19 C 8.192103 11.531706 12.237987 7.954115 9.111211 20 C 3.986239 7.606455 9.484625 4.746825 6.034296 21 C 4.704632 8.678287 10.822028 6.056348 7.002947 22 C 6.078969 9.900741 11.613515 6.937424 7.900797 23 C 6.760987 10.171628 11.200140 6.739732 7.948598 24 C 6.292472 9.280037 9.913927 5.593916 7.109689 25 C 4.975392 7.967416 8.985058 4.465357 6.103981 26 C 5.266330 2.374003 3.622706 2.358717 2.976492 27 C 6.430143 3.622555 2.346888 2.645996 3.596271 28 C 7.600055 4.074840 1.344889 4.030206 4.595847 29 C 7.843782 3.614871 2.351419 4.943962 5.069524 30 C 6.924193 2.342284 3.608100 4.795667 4.648147 31 C 5.600797 1.354631 4.065371 3.684987 3.638951 32 H 8.074481 6.891620 6.623994 4.773884 3.125247 33 H 6.772199 3.346589 4.885886 4.254433 2.133301 34 H 4.130884 4.782405 5.735932 0.974187 3.234514 35 H 2.848927 2.273124 6.230615 3.357202 4.113271 36 H 2.454027 7.229481 10.619022 6.050033 6.868899 37 H 4.432583 8.681327 11.344018 6.557156 7.249394 38 H 6.777878 10.754616 12.652377 7.954161 8.738324 39 H 7.114921 9.725908 9.759578 5.783061 7.441538 40 H 4.914560 7.362552 7.993453 3.630042 5.628491 41 H 6.572635 4.511328 2.587066 2.247397 3.717302 42 H 8.877732 4.500990 2.596329 5.987343 6.031464 43 H 7.363331 2.555010 4.506460 5.765113 5.382050 44 H 4.137404 2.334586 6.145333 3.360430 2.075144 45 H 3.548895 3.868938 6.736868 2.709400 2.045501 46 H 4.203645 4.650327 5.517899 2.616404 5.169579 47 H 3.458608 4.382933 6.611777 3.938926 5.954359 48 H 4.607974 3.472695 4.917196 3.349561 5.238367 6 7 8 9 10 6 N 0.000000 7 N 2.261353 0.000000 8 N 4.470754 6.428399 0.000000 9 N 9.124087 11.220772 7.623981 0.000000 10 C 1.320034 1.359391 5.756320 9.910956 0.000000 11 C 2.203447 1.321473 5.646783 11.278547 2.088081 12 C 2.437891 3.601846 3.343641 9.959613 3.474595 13 C 3.301716 4.373700 2.955613 9.966801 4.272511 14 C 4.630357 5.866028 2.474721 10.036578 5.725538 15 C 5.749611 6.876368 3.183953 10.377066 6.760742 16 C 4.756664 6.435662 1.302814 8.884798 6.014912 17 C 6.086133 8.074856 2.304980 7.761291 7.404454 18 C 5.280688 7.384342 1.379643 6.862360 6.587384 19 C 8.203068 10.356148 6.482820 1.159803 9.075379 20 C 5.643715 7.870764 2.463424 5.387811 6.874003 21 C 6.527996 8.779553 3.725851 4.833199 7.720888 22 C 7.234661 9.490271 4.870877 3.511267 8.321540 23 C 7.158672 9.373177 5.080107 2.595375 8.150435 24 C 6.359428 8.524645 4.248327 3.506996 7.348381 25 C 5.550944 7.734404 2.869326 4.830576 6.669747 26 C 3.995500 4.273660 4.420851 11.308101 4.590218 27 C 4.335724 4.326968 5.188357 11.482529 4.664728 28 C 5.397786 4.857044 6.539353 12.797188 5.476278 29 C 6.091808 5.316975 7.209335 13.881815 6.154908 30 C 5.855349 5.269573 6.681871 13.746985 6.098198 31 C 4.875566 4.766602 5.351018 12.525392 5.364580 32 H 2.099261 2.151199 6.390346 9.630237 1.080825 33 H 3.231690 2.148592 6.121084 12.215305 3.147662 34 H 3.262748 5.008286 1.928893 8.128264 4.383116 35 H 5.105221 6.099060 3.316408 10.930170 6.139965 36 H 6.958574 8.974121 3.347688 7.719954 8.266434 37 H 6.893372 9.100003 4.064643 5.637924 8.111996 38 H 8.052816 10.292715 5.827555 3.495470 9.109992 39 H 6.620415 8.671791 4.888754 3.487779 7.486669 40 H 5.163606 7.231317 2.526719 5.643232 6.252363 41 H 4.127907 4.404409 4.939114 10.681975 4.470399 42 H 7.027952 6.023920 8.284072 14.884432 6.962809 43 H 6.654431 5.948465 7.440357 14.656441 6.872319 44 H 3.261739 3.969567 4.035472 10.872560 4.124606 45 H 2.520735 4.196110 2.734711 9.110253 3.755033 46 H 5.646604 6.906519 3.004912 9.654633 6.642157 47 H 6.656801 7.873371 3.487563 10.577602 7.731484 48 H 6.077350 6.859625 4.186540 11.333869 6.939731 11 12 13 14 15 11 C 0.000000 12 C 2.522635 0.000000 13 C 3.343264 1.553362 0.000000 14 C 4.758317 2.548520 1.563475 0.000000 15 C 5.836547 3.921031 2.560464 1.535545 0.000000 16 C 5.442144 2.968089 2.521468 1.506417 2.486711 17 C 7.224091 4.777654 4.811688 3.916803 4.681375 18 C 6.668164 4.355674 4.257204 3.669101 4.359649 19 C 10.326048 8.890067 8.890089 8.910767 9.281095 20 C 7.370528 5.317889 5.261958 4.931848 5.496527 21 C 8.339178 6.337172 6.492087 6.137300 6.787862 22 C 9.209119 7.408376 7.554289 7.334170 7.904291 23 C 9.211781 7.601979 7.588676 7.529219 7.945860 24 C 8.344255 6.778463 6.570979 6.590731 6.883187 25 C 7.380841 5.593724 5.323440 5.231253 5.571453 26 C 3.215017 2.512371 1.526115 2.537731 3.003805 27 C 3.599733 3.567228 2.532976 3.629337 3.683688 28 C 4.231816 4.702058 3.806201 4.778921 4.686134 29 C 4.536442 5.064335 4.350871 5.133573 5.126606 30 C 4.231470 4.383630 3.848904 4.427068 4.658516 31 C 3.574697 3.108148 2.562891 3.124447 3.624618 32 H 3.131687 4.461239 5.200757 6.635362 7.615807 33 H 1.080506 2.855235 3.534949 4.810219 5.834136 34 H 4.367972 2.653017 1.924952 2.490710 3.080430 35 H 4.870765 2.748560 2.165703 1.092253 2.154888 36 H 8.149388 5.736290 5.870900 4.953454 5.680822 37 H 8.577869 6.486205 6.780662 6.302308 7.066470 38 H 10.036891 8.260460 8.510450 8.263299 8.884404 39 H 8.597112 7.241777 6.916035 7.066551 7.221296 40 H 6.848035 5.128602 4.620883 4.610364 4.793513 41 H 3.905141 3.806908 2.725253 3.871633 3.835400 42 H 5.360150 6.108917 5.433702 6.185221 6.094444 43 H 4.887971 5.066933 4.698195 5.101436 5.370997 44 H 2.734894 1.090445 2.190200 2.807554 4.226655 45 H 3.309570 1.090377 2.180499 2.761202 4.198237 46 H 6.019644 4.220083 2.781622 2.169413 1.092027 47 H 6.793211 4.714948 3.511092 2.171773 1.092435 48 H 5.798472 4.242720 2.825671 2.174060 1.092232 16 17 18 19 20 16 C 0.000000 17 C 2.431200 0.000000 18 C 2.226561 1.365976 0.000000 19 C 7.735490 6.613902 5.702600 0.000000 20 C 3.596584 2.537483 1.474654 4.228026 0.000000 21 C 4.716480 3.035051 2.503393 3.719775 1.400093 22 C 5.972709 4.411852 3.775455 2.453566 2.420901 23 C 6.316850 5.202839 4.267020 1.435586 2.792440 24 C 5.539009 4.938961 3.764777 2.454080 2.420890 25 C 4.156387 3.756195 2.486786 3.720553 1.399661 26 C 3.866649 6.243962 5.749424 10.260947 6.750623 27 C 4.882472 7.241933 6.556373 10.501914 7.365986 28 C 6.137994 8.535472 7.910241 11.838065 8.747457 29 C 6.585678 8.991775 8.552162 12.882784 9.540561 30 C 5.873875 8.214210 7.955642 12.695863 9.080445 31 C 4.527486 6.848571 6.598477 11.452604 7.747650 32 H 6.811027 8.023583 7.118137 8.890065 7.196074 33 H 5.697062 7.612993 7.193761 11.231630 8.048473 34 H 2.455841 4.198676 3.178495 7.073519 3.774526 35 H 2.120136 4.266947 4.328967 9.790521 5.698917 36 H 3.489645 1.079760 2.208559 6.611086 2.939706 37 H 4.821789 2.753943 2.728767 4.584988 2.160840 38 H 6.859211 5.077605 4.648668 2.674941 3.403733 39 H 6.180754 5.875235 4.633405 2.675737 3.403846 40 H 3.779415 4.022296 2.686306 4.594119 2.150646 41 H 4.904727 7.144975 6.285451 9.744862 6.908147 42 H 7.650832 10.059459 9.629977 13.901692 10.612508 43 H 6.517256 8.772926 8.654797 13.587054 9.854608 44 H 3.356911 5.098799 4.951872 9.786060 6.058763 45 H 2.579496 3.934344 3.509282 8.027235 4.421889 46 H 2.771445 4.804077 4.203415 8.596297 5.105694 47 H 2.695949 4.496203 4.415277 9.471536 5.611923 48 H 3.439710 5.713962 5.412662 10.254352 6.540186 21 22 23 24 25 21 C 0.000000 22 C 1.385683 0.000000 23 C 2.407661 1.399491 0.000000 24 C 2.788757 2.426169 1.399051 0.000000 25 C 2.413962 2.788879 2.407774 1.386201 0.000000 26 C 8.006274 9.043224 8.999884 7.907057 6.704658 27 C 8.680316 9.583144 9.340788 8.135436 7.059791 28 C 10.063416 10.966456 10.701491 9.476080 8.424710 29 C 10.818893 11.821545 11.683505 10.513669 9.380915 30 C 10.293443 11.396491 11.420986 10.345321 9.123151 31 C 8.936767 10.064153 10.148687 9.123592 7.869148 32 H 7.954033 8.386478 8.109827 7.360807 6.873703 33 H 9.045945 10.003430 10.064775 9.179323 8.132559 34 H 5.093311 5.979749 5.819921 4.710903 3.529002 35 H 6.792268 8.060667 8.385984 7.535565 6.163341 36 H 2.942969 4.262060 5.272008 5.280422 4.280250 37 H 1.084440 2.133624 3.385767 3.872956 3.401497 38 H 2.147055 1.083854 2.157144 3.407873 3.872707 39 H 3.872698 3.407951 2.156673 1.083949 2.147735 40 H 3.395235 3.872447 3.390980 2.142664 1.083584 41 H 8.241308 9.029262 8.654916 7.396734 6.422834 42 H 11.896934 12.888501 12.722541 11.533088 10.422176 43 H 11.020488 12.175674 12.283589 11.254354 9.999495 44 H 6.995250 8.147162 8.467847 7.716329 6.492728 45 H 5.339753 6.426655 6.722149 6.021789 4.849586 46 H 6.464023 7.452290 7.324173 6.164986 4.932696 47 H 6.816516 7.975194 8.119795 7.148021 5.830935 48 H 7.845047 8.948308 8.941953 7.829339 6.546451 26 27 28 29 30 26 C 0.000000 27 C 1.393736 0.000000 28 C 2.405680 1.385255 0.000000 29 C 2.825162 2.428880 1.384886 0.000000 30 C 2.442921 2.785929 2.380654 1.390441 0.000000 31 C 1.394889 2.379045 2.720518 2.394173 1.384313 32 H 5.561034 5.493643 6.271929 7.040291 7.093851 33 H 3.043478 3.533384 3.907789 3.892094 3.441836 34 H 3.197237 3.609371 4.993689 5.877353 5.635382 35 H 2.757604 4.039848 4.998282 5.055132 4.098477 36 H 7.297755 8.317201 9.605679 10.031631 9.209639 37 H 8.304046 9.118776 10.487374 11.128384 10.478593 38 H 10.014248 10.599020 11.983168 12.808043 12.337208 39 H 8.134745 8.178794 9.466563 10.596997 10.570213 40 H 5.900729 6.140975 7.484214 8.489448 8.322819 41 H 2.146036 1.081610 2.145941 3.402841 3.867431 42 H 3.908118 3.404819 2.147632 1.083139 2.162290 43 H 3.410024 3.868838 3.377228 2.162284 1.083403 44 H 2.752230 3.991965 4.927431 4.987075 4.058724 45 H 3.461396 4.468787 5.689731 6.121664 5.431183 46 H 3.332040 3.679020 4.770997 5.475760 5.247321 47 H 4.010792 4.744712 5.668480 5.991104 5.425832 48 H 2.669865 3.208450 3.958911 4.272067 3.875606 31 32 33 34 35 31 C 0.000000 32 H 6.401905 0.000000 33 H 2.980665 4.162464 0.000000 34 H 4.435313 5.019248 4.932970 0.000000 35 H 2.822583 7.124055 4.715906 3.492815 0.000000 36 H 7.846395 8.838708 8.543364 5.238819 5.212068 37 H 9.099848 8.412361 9.218310 5.623475 6.804091 38 H 10.990267 9.132850 10.835441 7.000312 8.927057 39 H 9.424823 7.407836 9.458604 4.997373 8.073732 40 H 7.126813 6.520780 7.559684 2.754689 5.625517 41 H 3.367077 5.154144 4.115419 3.169611 4.522719 42 H 3.386885 7.799061 4.654454 6.930724 6.062449 43 H 2.135540 7.886975 3.960560 6.556983 4.570942 44 H 2.821467 5.160480 2.698672 3.632373 2.561303 45 H 4.114061 4.604071 3.798195 2.537323 3.068982 46 H 4.258014 7.389592 6.174577 2.652871 3.061619 47 H 4.432750 8.586000 6.755197 3.893396 2.513604 48 H 3.076689 7.835015 5.636634 3.747563 2.474111 36 37 38 39 40 36 H 0.000000 37 H 2.337809 0.000000 38 H 4.727465 2.457872 0.000000 39 H 6.290611 4.956863 4.302686 0.000000 40 H 4.746120 4.297533 4.956282 2.472473 0.000000 41 H 8.220764 8.791354 10.067511 7.337546 5.459186 42 H 11.095405 12.211436 13.879488 11.575731 9.511009 43 H 9.719307 11.121861 13.084553 11.531693 9.240772 44 H 5.989632 6.998198 8.943014 8.241174 6.075715 45 H 4.840581 5.445452 7.238570 6.596269 4.559522 46 H 5.814460 6.900260 8.479042 6.387186 4.045889 47 H 5.387428 7.005458 8.908702 7.560213 5.160940 48 H 6.711192 8.125224 9.938441 8.091652 5.704871 41 42 43 44 45 41 H 0.000000 42 H 4.287790 0.000000 43 H 4.950426 2.518631 0.000000 44 H 4.474514 5.984012 4.538802 0.000000 45 H 4.537789 7.176830 6.087916 1.772397 0.000000 46 H 3.519754 6.435594 6.081325 4.761764 4.410967 47 H 4.914310 6.910604 6.005666 4.906799 4.852188 48 H 3.567388 5.173196 4.572956 4.424241 4.756408 46 47 48 46 H 0.000000 47 H 1.775996 0.000000 48 H 1.774530 1.771183 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319470 0.0729920 0.0655204 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4939509022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4514905207 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.006619 0.003278 -0.004797 Rot= 1.000000 -0.000133 -0.000061 0.000136 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= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 3667 3666. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99727570 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000105970 0.000182374 0.000147912 2 9 0.000048946 0.000050653 0.000007738 3 9 -0.000001808 0.000000468 0.000017264 4 8 0.000062208 0.000025909 -0.000022392 5 7 0.000088874 -0.000027276 0.000001040 6 7 0.000007134 0.000012653 -0.000099405 7 7 0.000002282 -0.000015373 0.000015164 8 7 0.000201278 0.000037373 -0.000011528 9 7 -0.000034835 0.000082984 0.000276287 10 6 0.000110156 0.000028506 0.000090056 11 6 -0.000035061 0.000050534 -0.000054717 12 6 -0.000092581 0.000156452 0.000021061 13 6 0.000089637 -0.000125768 0.000111144 14 6 -0.000125463 -0.000061089 -0.000020024 15 6 -0.000000609 0.000009558 -0.000053120 16 6 -0.000157507 -0.000108458 -0.000041580 17 6 -0.000059201 -0.000177239 -0.000000493 18 6 -0.000056037 0.000158008 -0.000014142 19 6 0.000101583 -0.000181382 -0.000591215 20 6 -0.000073538 0.000041909 0.000005204 21 6 -0.000059685 0.000017901 0.000173891 22 6 -0.000145368 0.000076332 0.000054530 23 6 -0.000083402 0.000100420 0.000238765 24 6 0.000119500 -0.000034723 -0.000117674 25 6 0.000149907 -0.000073684 -0.000030435 26 6 0.000016668 0.000020811 0.000019294 27 6 -0.000017360 0.000020304 0.000019433 28 6 0.000066065 -0.000029648 -0.000070855 29 6 -0.000070141 0.000045969 0.000054881 30 6 -0.000009127 0.000025476 -0.000019914 31 6 -0.000028562 -0.000096973 -0.000074177 32 1 0.000009888 -0.000009641 0.000011541 33 1 -0.000004794 -0.000014388 0.000028240 34 1 -0.000124934 -0.000013054 -0.000034328 35 1 0.000021983 -0.000124385 0.000033528 36 1 -0.000028006 -0.000026357 -0.000001383 37 1 0.000020796 -0.000026216 0.000018766 38 1 -0.000050022 0.000020148 0.000002850 39 1 0.000013525 -0.000004974 -0.000046000 40 1 0.000033326 -0.000019101 0.000006729 41 1 -0.000001410 -0.000020979 0.000001554 42 1 -0.000003260 0.000004498 -0.000011681 43 1 0.000012522 -0.000000879 -0.000001834 44 1 -0.000012809 -0.000061622 0.000048946 45 1 -0.000045498 0.000023791 -0.000057366 46 1 0.000005403 -0.000001864 0.000014264 47 1 0.000037554 0.000048725 -0.000006536 48 1 -0.000004188 0.000013318 -0.000039284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591215 RMS 0.000089122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000563978 RMS 0.000062857 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.54D-06 DEPred=-1.34D-05 R= 5.61D-01 TightC=F SS= 1.41D+00 RLast= 3.28D-02 DXNew= 4.2426D-01 9.8354D-02 Trust test= 5.61D-01 RLast= 3.28D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00259 0.00295 0.00532 0.00730 0.00836 Eigenvalues --- 0.01089 0.01107 0.01270 0.01496 0.01624 Eigenvalues --- 0.01647 0.01757 0.01797 0.01897 0.01988 Eigenvalues --- 0.02107 0.02114 0.02157 0.02163 0.02191 Eigenvalues --- 0.02191 0.02207 0.02210 0.02218 0.02219 Eigenvalues --- 0.02222 0.02243 0.02251 0.02255 0.02263 Eigenvalues --- 0.02273 0.02279 0.02381 0.02455 0.02483 Eigenvalues --- 0.02535 0.03015 0.03604 0.04409 0.04712 Eigenvalues --- 0.05140 0.05445 0.05460 0.05613 0.05628 Eigenvalues --- 0.05889 0.06871 0.08008 0.09475 0.12597 Eigenvalues --- 0.15550 0.15900 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16018 0.16058 0.16451 0.17699 Eigenvalues --- 0.18559 0.19151 0.20839 0.21865 0.22038 Eigenvalues --- 0.22371 0.22811 0.23203 0.23513 0.23651 Eigenvalues --- 0.23870 0.24049 0.24532 0.24902 0.24995 Eigenvalues --- 0.24998 0.24999 0.25148 0.25305 0.25979 Eigenvalues --- 0.26952 0.27827 0.28928 0.29391 0.30033 Eigenvalues --- 0.30741 0.32090 0.33142 0.34494 0.34516 Eigenvalues --- 0.34626 0.34693 0.34846 0.34983 0.35204 Eigenvalues --- 0.35395 0.35500 0.35510 0.35557 0.35569 Eigenvalues --- 0.35612 0.35800 0.35894 0.36035 0.36140 Eigenvalues --- 0.38221 0.39710 0.40156 0.41963 0.42598 Eigenvalues --- 0.43192 0.43407 0.43660 0.45840 0.46735 Eigenvalues --- 0.46799 0.46830 0.46980 0.47145 0.47539 Eigenvalues --- 0.47880 0.48218 0.48469 0.50231 0.52039 Eigenvalues --- 0.52695 0.53660 0.54011 0.56063 0.59697 Eigenvalues --- 0.64081 0.64446 1.28115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.94293242D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68623 0.29885 0.00827 0.00089 0.00576 Iteration 1 RMS(Cart)= 0.00293451 RMS(Int)= 0.00001646 Iteration 2 RMS(Cart)= 0.00001727 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27560 0.00003 -0.00011 0.00014 0.00003 3.27563 R2 3.24668 -0.00004 -0.00014 0.00028 0.00015 3.24683 R3 2.55988 -0.00002 -0.00020 0.00045 0.00025 2.56013 R4 2.54147 -0.00001 0.00039 -0.00088 -0.00049 2.54098 R5 2.65420 -0.00007 0.00048 -0.00120 -0.00072 2.65348 R6 1.84095 0.00000 0.00023 -0.00043 -0.00021 1.84074 R7 2.55567 0.00002 -0.00007 0.00012 0.00005 2.55572 R8 2.54009 0.00003 -0.00015 0.00037 0.00022 2.54031 R9 2.73536 0.00016 0.00043 -0.00082 -0.00039 2.73497 R10 2.49450 0.00001 -0.00001 0.00006 0.00005 2.49455 R11 2.56888 0.00003 0.00008 -0.00020 -0.00012 2.56876 R12 2.49722 0.00007 0.00015 -0.00033 -0.00018 2.49704 R13 2.46196 0.00007 0.00008 -0.00009 -0.00001 2.46195 R14 2.60715 0.00004 0.00004 -0.00008 -0.00004 2.60710 R15 2.19171 0.00011 0.00008 -0.00016 -0.00008 2.19163 R16 2.04246 0.00001 -0.00002 0.00006 0.00004 2.04250 R17 2.04186 -0.00002 -0.00004 0.00008 0.00003 2.04189 R18 2.93543 0.00012 0.00007 0.00000 0.00008 2.93551 R19 2.06064 -0.00004 -0.00011 0.00024 0.00013 2.06078 R20 2.06051 -0.00006 -0.00008 0.00013 0.00005 2.06056 R21 2.95454 0.00008 0.00004 0.00006 0.00010 2.95464 R22 2.88394 0.00006 -0.00010 0.00027 0.00018 2.88412 R23 2.90176 0.00000 0.00003 -0.00005 -0.00002 2.90174 R24 2.84672 0.00005 -0.00005 0.00021 0.00016 2.84688 R25 2.06406 -0.00010 -0.00009 0.00008 -0.00001 2.06405 R26 2.06363 0.00001 0.00002 -0.00004 -0.00002 2.06362 R27 2.06440 -0.00006 -0.00003 0.00001 -0.00002 2.06438 R28 2.06402 0.00004 -0.00002 0.00010 0.00008 2.06410 R29 2.58132 0.00000 0.00001 -0.00003 -0.00002 2.58130 R30 2.04045 0.00002 0.00000 0.00001 0.00001 2.04046 R31 2.78669 -0.00001 0.00004 -0.00012 -0.00008 2.78662 R32 2.71286 -0.00011 -0.00010 0.00013 0.00003 2.71290 R33 2.64579 0.00013 0.00009 -0.00011 -0.00002 2.64578 R34 2.64498 0.00019 0.00010 -0.00007 0.00003 2.64500 R35 2.61856 -0.00009 0.00005 -0.00020 -0.00015 2.61841 R36 2.04929 -0.00002 -0.00005 0.00011 0.00005 2.04935 R37 2.64465 0.00020 0.00006 0.00004 0.00010 2.64475 R38 2.04819 0.00001 -0.00003 0.00009 0.00006 2.04824 R39 2.64382 0.00008 0.00007 -0.00010 -0.00003 2.64379 R40 2.61954 -0.00010 0.00003 -0.00016 -0.00013 2.61941 R41 2.04837 0.00003 -0.00003 0.00010 0.00007 2.04844 R42 2.04768 0.00000 -0.00001 0.00004 0.00002 2.04770 R43 2.63378 0.00001 0.00003 -0.00009 -0.00006 2.63372 R44 2.63596 0.00002 0.00000 0.00003 0.00003 2.63599 R45 2.61775 0.00005 -0.00008 0.00022 0.00015 2.61790 R46 2.04395 0.00001 0.00003 -0.00004 -0.00002 2.04393 R47 2.61706 0.00005 -0.00001 0.00005 0.00004 2.61709 R48 2.62755 -0.00004 -0.00002 0.00003 0.00001 2.62757 R49 2.04684 0.00001 0.00000 0.00000 0.00000 2.04684 R50 2.61597 0.00000 0.00005 -0.00014 -0.00009 2.61588 R51 2.04734 -0.00001 -0.00002 0.00005 0.00002 2.04736 A1 1.56314 0.00005 -0.00006 0.00025 0.00019 1.56333 A2 1.86123 -0.00019 -0.00010 -0.00035 -0.00044 1.86078 A3 1.91283 -0.00004 0.00032 -0.00075 -0.00043 1.91240 A4 2.11263 0.00000 -0.00017 0.00056 0.00039 2.11302 A5 2.25572 0.00004 -0.00016 0.00027 0.00011 2.25583 A6 1.78819 0.00009 -0.00048 0.00115 0.00067 1.78885 A7 1.78561 0.00005 -0.00045 0.00104 0.00060 1.78620 A8 1.95783 -0.00007 -0.00013 0.00025 0.00012 1.95795 A9 2.00915 -0.00008 0.00054 -0.00128 -0.00074 2.00840 A10 2.12275 0.00003 -0.00030 0.00065 0.00035 2.12311 A11 2.15126 0.00005 -0.00024 0.00063 0.00039 2.15165 A12 1.92899 -0.00001 0.00007 -0.00016 -0.00009 1.92890 A13 2.14458 -0.00002 0.00005 -0.00009 -0.00004 2.14453 A14 2.20959 0.00003 -0.00012 0.00026 0.00014 2.20973 A15 1.95445 0.00001 0.00016 -0.00015 0.00001 1.95446 A16 1.90045 0.00004 -0.00017 0.00061 0.00043 1.90089 A17 1.85990 0.00000 -0.00005 0.00008 0.00003 1.85993 A18 1.93129 0.00000 0.00046 -0.00099 -0.00053 1.93076 A19 1.91802 -0.00003 -0.00031 0.00045 0.00014 1.91816 A20 1.89761 -0.00003 -0.00012 0.00006 -0.00006 1.89755 A21 1.91342 0.00003 -0.00035 0.00086 0.00051 1.91393 A22 1.92976 -0.00009 0.00003 -0.00032 -0.00029 1.92948 A23 1.86955 0.00001 0.00006 -0.00028 -0.00022 1.86933 A24 1.91467 0.00004 -0.00009 0.00041 0.00033 1.91500 A25 1.90832 -0.00004 0.00028 -0.00058 -0.00030 1.90802 A26 1.92756 0.00004 0.00006 -0.00010 -0.00004 1.92751 A27 1.94466 -0.00008 0.00023 -0.00081 -0.00058 1.94409 A28 1.92732 -0.00013 -0.00027 0.00037 0.00010 1.92742 A29 1.88415 0.00011 0.00014 0.00004 0.00018 1.88433 A30 1.91394 0.00017 0.00005 0.00014 0.00019 1.91413 A31 1.90258 -0.00005 -0.00007 0.00004 -0.00003 1.90255 A32 1.89000 -0.00002 -0.00009 0.00024 0.00015 1.89014 A33 1.92269 -0.00001 0.00033 -0.00084 -0.00051 1.92218 A34 1.92552 -0.00002 -0.00022 0.00049 0.00027 1.92579 A35 1.92889 0.00001 -0.00002 0.00009 0.00008 1.92897 A36 1.89862 0.00001 -0.00009 0.00022 0.00013 1.89875 A37 1.89657 0.00001 0.00013 -0.00029 -0.00016 1.89641 A38 1.89081 0.00000 -0.00013 0.00033 0.00020 1.89100 A39 1.98481 -0.00001 0.00013 -0.00034 -0.00021 1.98460 A40 2.14545 0.00013 -0.00001 0.00050 0.00049 2.14594 A41 2.15279 -0.00011 -0.00011 -0.00013 -0.00025 2.15254 A42 1.92614 -0.00006 0.00010 -0.00035 -0.00026 1.92589 A43 2.10987 0.00001 -0.00015 0.00034 0.00019 2.11006 A44 2.24693 0.00004 0.00008 0.00000 0.00008 2.24701 A45 1.99275 0.00009 -0.00004 0.00018 0.00014 1.99290 A46 2.08194 -0.00006 0.00003 -0.00018 -0.00015 2.08179 A47 2.20845 -0.00002 0.00000 -0.00001 0.00000 2.20845 A48 2.11336 -0.00001 -0.00004 0.00009 0.00005 2.11341 A49 2.09061 -0.00006 0.00000 -0.00009 -0.00009 2.09051 A50 2.07921 0.00006 0.00005 0.00000 0.00004 2.07926 A51 2.10643 -0.00006 -0.00004 -0.00002 -0.00005 2.10637 A52 2.09997 0.00006 0.00011 -0.00012 -0.00001 2.09996 A53 2.07663 0.00000 -0.00007 0.00013 0.00006 2.07669 A54 2.08812 -0.00004 -0.00010 0.00020 0.00009 2.08822 A55 2.09944 -0.00004 -0.00014 0.00019 0.00006 2.09950 A56 2.09558 0.00007 0.00024 -0.00039 -0.00015 2.09543 A57 2.09193 0.00007 -0.00003 0.00027 0.00024 2.09217 A58 2.09319 -0.00018 -0.00020 0.00010 -0.00011 2.09308 A59 2.09806 0.00011 0.00023 -0.00037 -0.00014 2.09793 A60 2.08819 -0.00008 -0.00020 0.00031 0.00011 2.08830 A61 2.09533 0.00008 0.00025 -0.00041 -0.00016 2.09516 A62 2.09967 0.00001 -0.00005 0.00010 0.00005 2.09972 A63 2.10631 0.00001 0.00006 -0.00012 -0.00006 2.10624 A64 2.08506 0.00004 0.00010 -0.00012 -0.00002 2.08504 A65 2.09180 -0.00004 -0.00017 0.00025 0.00008 2.09188 A66 2.09914 0.00000 -0.00003 0.00000 -0.00002 2.09911 A67 2.13973 0.00004 0.00008 -0.00010 -0.00002 2.13971 A68 2.04389 -0.00003 -0.00005 0.00009 0.00004 2.04393 A69 2.09296 0.00002 -0.00002 0.00007 0.00004 2.09300 A70 2.08889 -0.00001 0.00016 -0.00041 -0.00025 2.08865 A71 2.10132 0.00000 -0.00013 0.00034 0.00021 2.10153 A72 2.06892 0.00000 -0.00016 0.00035 0.00019 2.06911 A73 2.07590 0.00003 0.00004 -0.00007 -0.00002 2.07588 A74 2.13836 -0.00003 0.00012 -0.00029 -0.00017 2.13819 A75 2.06192 0.00002 -0.00009 0.00021 0.00013 2.06204 A76 2.10257 -0.00001 0.00021 -0.00047 -0.00026 2.10231 A77 2.11870 -0.00001 -0.00012 0.00026 0.00014 2.11883 A78 2.08173 -0.00001 0.00001 -0.00004 -0.00003 2.08170 A79 2.11832 0.00000 -0.00013 0.00028 0.00016 2.11847 A80 2.08314 0.00001 0.00012 -0.00024 -0.00013 2.08302 A81 2.08391 -0.00001 -0.00003 0.00007 0.00004 2.08395 A82 2.05172 -0.00003 0.00000 -0.00004 -0.00004 2.05168 A83 2.14752 0.00004 0.00003 -0.00004 -0.00001 2.14751 A84 3.14791 -0.00056 -0.00314 -0.01279 -0.01593 3.13198 A85 3.14423 -0.00015 -0.00121 -0.00243 -0.00364 3.14059 D1 0.00258 -0.00012 -0.00162 -0.00004 -0.00167 0.00091 D2 3.12722 -0.00005 -0.00115 0.00142 0.00027 3.12748 D3 0.00570 0.00012 0.00154 0.00031 0.00185 0.00755 D4 -3.11429 0.00004 0.00044 0.00057 0.00101 -3.11329 D5 1.25933 0.00006 0.00251 -0.00304 -0.00053 1.25880 D6 -0.85381 0.00004 0.00282 -0.00391 -0.00109 -0.85490 D7 -2.95499 0.00004 0.00269 -0.00342 -0.00074 -2.95573 D8 0.00510 0.00002 0.00029 -0.00038 -0.00009 0.00501 D9 3.08474 0.00003 0.00011 0.00089 0.00100 3.08574 D10 -0.00622 -0.00001 -0.00022 0.00029 0.00008 -0.00614 D11 -3.14047 0.00001 0.00056 -0.00127 -0.00071 -3.14118 D12 -3.07926 -0.00002 -0.00002 -0.00113 -0.00114 -3.08041 D13 0.06967 -0.00001 0.00076 -0.00269 -0.00193 0.06774 D14 -1.58600 0.00004 0.00117 -0.00099 0.00018 -1.58582 D15 2.55577 0.00000 0.00060 -0.00006 0.00055 2.55632 D16 0.51176 0.00001 0.00086 -0.00048 0.00038 0.51214 D17 1.48020 0.00005 0.00097 0.00053 0.00150 1.48170 D18 -0.66121 0.00001 0.00040 0.00146 0.00186 -0.65935 D19 -2.70522 0.00002 0.00065 0.00104 0.00169 -2.70353 D20 -0.00252 -0.00002 -0.00029 0.00036 0.00008 -0.00245 D21 3.13188 0.00000 0.00005 -0.00015 -0.00010 3.13177 D22 -0.00103 0.00001 0.00017 -0.00020 -0.00004 -0.00106 D23 -3.13530 0.00000 -0.00018 0.00032 0.00015 -3.13515 D24 0.00430 0.00000 0.00003 -0.00006 -0.00002 0.00427 D25 3.13821 -0.00002 -0.00078 0.00157 0.00079 3.13900 D26 -0.01011 0.00008 0.00124 -0.00024 0.00099 -0.00912 D27 -3.13468 0.00001 0.00076 -0.00171 -0.00095 -3.13563 D28 0.01484 0.00002 -0.00001 0.00050 0.00049 0.01533 D29 -3.13604 -0.00001 -0.00036 0.00018 -0.00018 -3.13622 D30 0.95201 0.00000 -0.00082 -0.00085 -0.00167 0.95034 D31 3.07424 -0.00007 -0.00106 -0.00043 -0.00149 3.07276 D32 -1.09268 -0.00001 -0.00085 -0.00067 -0.00153 -1.09421 D33 3.07581 0.00006 -0.00060 -0.00088 -0.00148 3.07433 D34 -1.08514 -0.00001 -0.00084 -0.00046 -0.00130 -1.08644 D35 1.03112 0.00004 -0.00064 -0.00070 -0.00134 1.02978 D36 -1.11151 0.00001 -0.00066 -0.00114 -0.00180 -1.11332 D37 1.01072 -0.00006 -0.00090 -0.00073 -0.00162 1.00910 D38 3.12698 -0.00001 -0.00070 -0.00097 -0.00166 3.12532 D39 -1.04238 -0.00004 -0.00110 0.00200 0.00090 -1.04148 D40 1.08913 0.00003 -0.00107 0.00189 0.00082 1.08995 D41 -3.13093 0.00000 -0.00125 0.00241 0.00117 -3.12976 D42 3.12841 -0.00004 -0.00063 0.00087 0.00023 3.12864 D43 -1.02327 0.00003 -0.00060 0.00075 0.00015 -1.02312 D44 1.03986 0.00000 -0.00078 0.00128 0.00050 1.04036 D45 1.02377 -0.00005 -0.00097 0.00140 0.00043 1.02420 D46 -3.12791 0.00002 -0.00093 0.00128 0.00035 -3.12757 D47 -1.06478 -0.00001 -0.00111 0.00180 0.00069 -1.06409 D48 -0.02968 -0.00002 -0.00019 0.00222 0.00204 -0.02764 D49 -3.13888 -0.00002 -0.00041 0.00270 0.00230 -3.13658 D50 2.04249 0.00001 -0.00041 0.00277 0.00236 2.04485 D51 -1.06671 0.00001 -0.00063 0.00325 0.00262 -1.06409 D52 -2.13226 0.00006 -0.00030 0.00284 0.00254 -2.12972 D53 1.04172 0.00006 -0.00052 0.00332 0.00280 1.04453 D54 1.00613 -0.00005 0.00056 -0.00120 -0.00064 1.00549 D55 3.10257 -0.00005 0.00051 -0.00114 -0.00063 3.10194 D56 -1.08992 -0.00005 0.00019 -0.00035 -0.00016 -1.09008 D57 -1.13308 0.00005 0.00071 -0.00122 -0.00052 -1.13359 D58 0.96336 0.00005 0.00066 -0.00117 -0.00051 0.96286 D59 3.05406 0.00005 0.00034 -0.00038 -0.00004 3.05402 D60 3.08373 0.00001 0.00083 -0.00162 -0.00079 3.08294 D61 -1.10302 0.00001 0.00079 -0.00156 -0.00078 -1.10379 D62 0.98768 0.00000 0.00046 -0.00077 -0.00031 0.98737 D63 2.37637 0.00001 0.00181 -0.00628 -0.00446 2.37191 D64 -0.78380 0.00008 0.00234 -0.00468 -0.00234 -0.78614 D65 -1.75734 -0.00007 0.00196 -0.00695 -0.00499 -1.76233 D66 1.36568 0.00001 0.00248 -0.00535 -0.00287 1.36281 D67 0.31682 -0.00004 0.00185 -0.00668 -0.00483 0.31199 D68 -2.84334 0.00003 0.00237 -0.00508 -0.00271 -2.84606 D69 -0.01262 -0.00011 -0.00120 -0.00052 -0.00172 -0.01434 D70 3.13906 -0.00008 -0.00083 -0.00017 -0.00099 3.13807 D71 3.10521 -0.00002 0.00000 -0.00080 -0.00080 3.10441 D72 -0.02630 0.00001 0.00038 -0.00044 -0.00007 -0.02637 D73 2.82857 0.00003 0.00026 0.00085 0.00111 2.82968 D74 -0.31093 0.00003 0.00030 0.00080 0.00110 -0.30983 D75 -0.32357 -0.00001 -0.00013 0.00048 0.00035 -0.32322 D76 2.82011 0.00000 -0.00009 0.00043 0.00034 2.82045 D77 3.13243 0.00000 0.00016 -0.00033 -0.00017 3.13226 D78 -0.02806 0.00001 0.00037 -0.00069 -0.00032 -0.02838 D79 -0.01124 0.00000 0.00013 -0.00028 -0.00016 -0.01140 D80 3.11146 0.00001 0.00033 -0.00064 -0.00031 3.11115 D81 -3.13601 0.00000 -0.00016 0.00029 0.00013 -3.13588 D82 -0.00089 0.00000 -0.00023 0.00049 0.00026 -0.00063 D83 0.00764 0.00000 -0.00012 0.00024 0.00012 0.00775 D84 -3.14043 0.00000 -0.00019 0.00044 0.00025 -3.14018 D85 0.00723 0.00000 -0.00002 0.00003 0.00001 0.00724 D86 3.13897 0.00001 0.00004 0.00002 0.00006 3.13904 D87 -3.11572 -0.00001 -0.00023 0.00039 0.00016 -3.11556 D88 0.01602 0.00000 -0.00017 0.00038 0.00021 0.01623 D89 3.13788 0.00001 -0.00011 0.00048 0.00037 3.13825 D90 0.00047 0.00000 -0.00009 0.00027 0.00018 0.00065 D91 0.00612 0.00000 -0.00017 0.00049 0.00031 0.00644 D92 -3.13129 0.00000 -0.00015 0.00028 0.00013 -3.13117 D93 -3.14143 -0.00001 0.00012 -0.00053 -0.00041 3.14134 D94 0.00320 -0.00001 0.00017 -0.00055 -0.00038 0.00282 D95 -0.00402 0.00000 0.00010 -0.00032 -0.00022 -0.00424 D96 3.14061 0.00000 0.00015 -0.00034 -0.00019 3.14042 D97 -0.00010 0.00000 0.00001 0.00007 0.00007 -0.00002 D98 -3.13519 0.00000 0.00008 -0.00014 -0.00006 -3.13525 D99 3.13845 0.00000 -0.00005 0.00008 0.00004 3.13849 D100 0.00336 0.00000 0.00003 -0.00012 -0.00009 0.00327 D101 -3.10952 0.00000 -0.00001 0.00005 0.00004 -3.10948 D102 0.02700 0.00001 0.00028 -0.00052 -0.00023 0.02677 D103 0.00142 0.00001 0.00020 -0.00041 -0.00021 0.00121 D104 3.13794 0.00001 0.00050 -0.00098 -0.00048 3.13746 D105 -0.02328 0.00004 0.00018 0.00060 0.00077 -0.02251 D106 3.10873 -0.00001 0.00010 -0.00039 -0.00029 3.10844 D107 -3.13345 0.00004 -0.00004 0.00106 0.00103 -3.13242 D108 -0.00143 -0.00001 -0.00012 0.00008 -0.00004 -0.00147 D109 3.13934 0.00000 -0.00012 0.00020 0.00009 3.13943 D110 -0.00042 0.00000 -0.00019 0.00054 0.00035 -0.00007 D111 0.00286 -0.00001 -0.00041 0.00077 0.00036 0.00322 D112 -3.13690 0.00000 -0.00049 0.00111 0.00062 -3.13628 D113 -3.14041 0.00000 0.00000 0.00004 0.00004 -3.14037 D114 0.00056 0.00000 0.00002 -0.00002 0.00001 0.00057 D115 -0.00066 -0.00001 0.00008 -0.00029 -0.00022 -0.00087 D116 3.14032 -0.00001 0.00010 -0.00035 -0.00025 3.14006 D117 0.00067 0.00000 0.00001 -0.00005 -0.00004 0.00063 D118 3.14130 -0.00001 -0.00007 -0.00006 -0.00013 3.14117 D119 -3.14030 0.00000 -0.00001 0.00001 0.00000 -3.14030 D120 0.00033 -0.00001 -0.00009 -0.00001 -0.00009 0.00024 D121 3.13257 -0.00004 -0.00007 -0.00081 -0.00088 3.13169 D122 0.00039 0.00001 0.00001 0.00016 0.00017 0.00056 D123 -0.00808 -0.00003 0.00001 -0.00080 -0.00079 -0.00887 D124 -3.14026 0.00002 0.00009 0.00017 0.00026 -3.14000 Item Value Threshold Converged? Maximum Force 0.000564 0.000002 NO RMS Force 0.000063 0.000001 NO Maximum Displacement 0.021178 0.000006 NO RMS Displacement 0.002934 0.000004 NO Predicted change in Energy=-5.875229D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993202 7.922907 6.675035 2 9 0 -2.006895 10.816143 2.838012 3 9 0 2.407120 9.469520 -0.003853 4 8 0 1.073274 8.394243 4.468499 5 7 0 1.117668 11.168501 5.084958 6 7 0 2.149923 10.906660 5.918599 7 7 0 2.703594 12.545611 4.463109 8 7 0 -0.510572 7.358186 6.486155 9 7 0 3.784309 4.286764 11.988969 10 6 0 3.072098 11.756820 5.507038 11 6 0 1.468206 12.141183 4.225840 12 6 0 -0.104841 10.396125 5.144477 13 6 0 -0.064525 9.169375 4.192363 14 6 0 -1.364488 8.319350 4.371732 15 6 0 -1.372892 7.104113 3.433115 16 6 0 -1.498502 7.858196 5.799643 17 6 0 -2.209461 7.231844 8.038929 18 6 0 -0.890548 7.005703 7.764719 19 6 0 2.998457 4.745382 11.269838 20 6 0 0.110230 6.428664 8.681210 21 6 0 -0.107641 6.399380 10.063929 22 6 0 0.833572 5.845181 10.916504 23 6 0 2.018125 5.317033 10.390563 24 6 0 2.251560 5.348903 9.011508 25 6 0 1.301011 5.901924 8.167714 26 6 0 0.061108 9.653258 2.750356 27 6 0 1.185502 9.325657 1.994828 28 6 0 1.309848 9.800459 0.699357 29 6 0 0.349841 10.602582 0.105263 30 6 0 -0.777452 10.935875 0.847876 31 6 0 -0.900298 10.460414 2.142109 32 1 0 4.042012 11.814460 5.980505 33 1 0 0.801731 12.518815 3.463780 34 1 0 0.908340 7.950933 5.320027 35 1 0 -2.219235 8.957081 4.135691 36 1 0 -2.758138 7.016632 8.943658 37 1 0 -1.010653 6.827518 10.485043 38 1 0 0.659402 5.828017 11.986165 39 1 0 3.170408 4.940083 8.607018 40 1 0 1.475770 5.923007 7.098512 41 1 0 1.958799 8.705144 2.427075 42 1 0 0.481831 10.956536 -0.909866 43 1 0 -1.560612 11.560378 0.435025 44 1 0 -0.945634 11.045652 4.898703 45 1 0 -0.211200 10.061459 6.176787 46 1 0 -0.492298 6.483948 3.613263 47 1 0 -2.268235 6.501071 3.600712 48 1 0 -1.365777 7.426317 2.389468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905748 0.000000 3 F 8.727144 5.419697 0.000000 4 O 4.650504 4.243999 4.789290 0.000000 5 N 5.473708 3.864688 5.517719 2.842270 0.000000 6 N 5.993890 5.174683 6.099751 3.094220 1.352431 7 N 7.662604 5.274533 5.431757 4.460025 2.190500 8 N 2.553045 5.244559 7.422322 2.766391 4.374131 9 N 9.348480 12.645586 13.137176 8.987689 10.106169 10 C 7.269868 5.814184 6.003654 4.047318 2.084242 11 C 6.610338 3.969650 5.090152 3.775501 1.344273 12 C 4.099030 3.018941 5.802917 2.419179 1.447285 13 C 4.036644 2.884252 4.879278 1.404161 2.488134 14 C 2.848699 2.999826 5.890133 2.440831 3.845446 15 C 3.715625 3.812516 5.629955 2.952995 5.044871 16 C 1.733387 4.216535 7.178496 2.945050 4.279397 17 C 1.718146 6.319634 9.539726 4.987534 5.940792 18 C 2.539651 6.327568 8.791798 4.080405 5.342559 19 C 8.191999 11.532708 12.237780 7.954792 9.112988 20 C 3.986075 7.607572 9.484347 4.747409 6.034403 21 C 4.704487 8.679218 10.821738 6.056639 7.002574 22 C 6.078750 9.901553 11.613186 6.937719 7.900973 23 C 6.760853 10.172611 11.199927 6.740386 7.949839 24 C 6.292228 9.281013 9.913648 5.594764 7.111345 25 C 4.975211 7.968532 8.984750 4.466286 6.105230 26 C 5.265552 2.374157 3.622596 2.358308 2.977020 27 C 6.429122 3.622693 2.346865 2.645596 3.598553 28 C 7.599354 4.075076 1.344630 4.029869 4.598040 29 C 7.843373 3.614932 2.351198 4.943475 5.070226 30 C 6.924111 2.342330 3.607927 4.795205 4.647414 31 C 5.600590 1.354762 4.065223 3.684582 3.637848 32 H 8.069746 6.889207 6.632056 4.774667 3.125869 33 H 6.770232 3.343509 4.888758 4.253855 2.133397 34 H 4.130238 4.782094 5.735517 0.974078 3.232927 35 H 2.849002 2.277097 6.229091 3.356809 4.114172 36 H 2.454229 7.230461 10.618593 6.050172 6.866546 37 H 4.432443 8.682092 11.343646 6.557148 7.248090 38 H 6.777772 10.755429 12.652099 7.954377 8.738274 39 H 7.114766 9.726971 9.759381 5.784162 7.443913 40 H 4.914331 7.363667 7.993044 3.631250 5.630084 41 H 6.571101 4.511310 2.587407 2.246826 3.720212 42 H 8.877471 4.501118 2.595923 5.986816 6.032175 43 H 7.363507 2.554878 4.506351 5.764605 5.380393 44 H 4.135145 2.329247 6.144934 3.360213 2.075331 45 H 3.544177 3.865421 6.738420 2.710669 2.045366 46 H 4.207086 4.654346 5.513964 2.613747 5.167487 47 H 3.463907 4.389745 6.607839 3.937364 5.954178 48 H 4.610986 3.478958 4.912985 3.347868 5.238044 6 7 8 9 10 6 N 0.000000 7 N 2.260788 0.000000 8 N 4.471244 6.429072 0.000000 9 N 9.129273 11.225643 7.626310 0.000000 10 C 1.320061 1.359328 5.756925 9.915867 0.000000 11 C 2.203229 1.321379 5.648154 11.283723 2.088461 12 C 2.438006 3.601647 3.345713 9.964780 3.475037 13 C 3.301792 4.374329 2.956492 9.971985 4.273365 14 C 4.630125 5.866764 2.474630 10.039629 5.726117 15 C 5.748670 6.876665 3.182640 10.379634 6.760678 16 C 4.755868 6.435510 1.302810 8.886561 6.014588 17 C 6.083116 8.072219 2.305059 7.758968 7.401402 18 C 5.279213 7.383025 1.379620 6.862303 6.585803 19 C 8.204700 10.356740 6.482565 1.159760 9.076098 20 C 5.643121 7.869876 2.463265 5.387751 6.872938 21 C 6.526555 8.777720 3.725873 4.828685 7.718689 22 C 7.233976 9.488891 4.870719 3.505095 8.319904 23 C 7.159592 9.373202 5.079864 2.595334 8.150493 24 C 6.361217 8.525542 4.247823 3.513223 7.349558 25 C 5.552166 7.734979 2.868828 4.835028 6.670514 26 C 3.996490 4.275741 4.421580 11.314303 4.592421 27 C 4.338854 4.331872 5.188413 11.490304 4.669627 28 C 5.400916 4.862532 6.539546 12.805434 5.481484 29 C 6.093245 5.320370 7.209869 13.889118 6.158094 30 C 5.855135 5.270563 6.682909 13.752974 6.099243 31 C 4.874922 4.766878 5.352237 12.530768 5.365011 32 H 2.099508 2.151380 6.390625 9.635053 1.080846 33 H 3.231532 2.148595 6.122825 12.220527 3.148032 34 H 3.261309 5.006826 1.929900 8.134624 4.381963 35 H 5.105797 6.100737 3.316727 10.932903 6.141444 36 H 6.955025 8.970811 3.347766 7.715550 8.262651 37 H 6.890650 9.097028 4.064825 5.631063 8.108478 38 H 8.051685 10.290829 5.827553 3.484324 9.107739 39 H 6.623370 8.673751 4.888241 3.498756 7.489156 40 H 5.165605 7.232688 2.525921 5.650063 6.254153 41 H 4.132063 4.410141 4.938443 10.690387 4.476420 42 H 7.029435 6.027458 8.284571 14.892017 6.966103 43 H 6.653195 5.948075 7.441584 14.661761 6.872110 44 H 3.262205 3.969444 4.038154 10.877812 4.125288 45 H 2.521097 4.195680 2.737338 9.115517 3.755378 46 H 5.644137 6.905051 3.003021 9.657610 6.640368 47 H 6.655970 7.873962 3.485657 10.578246 7.731503 48 H 6.076816 6.860535 4.185553 11.337133 6.940262 11 12 13 14 15 11 C 0.000000 12 C 2.522617 0.000000 13 C 3.343953 1.553403 0.000000 14 C 4.759395 2.548890 1.563528 0.000000 15 C 5.837150 3.920976 2.559997 1.535536 0.000000 16 C 5.442626 2.968605 2.521671 1.506503 2.486940 17 C 7.222637 4.777024 4.811533 3.917268 4.682914 18 C 6.667873 4.356370 4.257407 3.669148 4.359487 19 C 10.327508 8.892772 8.890682 8.910241 9.278282 20 C 7.370705 5.319350 5.262299 4.931641 5.495305 21 C 8.338757 6.338374 6.492304 6.137349 6.787134 22 C 9.209092 7.409994 7.554530 7.333964 7.902816 23 C 9.212776 7.604313 7.589180 7.528765 7.943471 24 C 8.345737 6.780929 6.571485 6.589907 6.880107 25 C 7.382050 5.595911 5.323940 5.230517 5.568791 26 C 3.216636 2.512211 1.526208 2.537813 3.003441 27 C 3.603404 3.568077 2.533012 3.628329 3.680938 28 C 4.235582 4.702686 3.806345 4.778294 4.684102 29 C 4.538413 5.063896 4.350882 5.133696 5.126568 30 C 4.231594 4.382296 3.848945 4.428135 4.660516 31 C 3.574455 3.106622 2.562975 3.125835 3.626955 32 H 3.132104 4.461726 5.201689 6.635826 7.615625 33 H 1.080523 2.855245 3.535531 4.811692 5.835145 34 H 4.366794 2.652605 1.924239 2.490129 3.079214 35 H 4.872766 2.749393 2.165884 1.092250 2.154855 36 H 8.147442 5.735393 5.870661 4.953973 5.682662 37 H 8.576561 6.486687 6.780655 6.302646 7.066641 38 H 10.036577 8.261984 8.510705 8.263321 8.883316 39 H 8.599305 7.244642 6.916711 7.065577 7.217608 40 H 6.849672 5.130825 4.621376 4.609214 4.790095 41 H 3.909297 3.808188 2.724994 3.869724 3.830872 42 H 5.362071 6.108462 5.433709 6.185380 6.094477 43 H 4.886855 5.064947 4.698165 5.102978 5.374205 44 H 2.734878 1.090516 2.189905 2.808177 4.226845 45 H 3.309358 1.090402 2.180657 2.761021 4.197994 46 H 6.018566 4.218989 2.780264 2.169030 1.092018 47 H 6.794309 4.715393 3.510874 2.171950 1.092423 48 H 5.799455 4.242616 2.825232 2.174139 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431499 0.000000 18 C 2.226629 1.365966 0.000000 19 C 7.735327 6.613900 5.702567 0.000000 20 C 3.596528 2.537438 1.474614 4.228036 0.000000 21 C 4.716649 3.035007 2.503385 3.719915 1.400084 22 C 5.972694 4.411726 3.775335 2.453798 2.420788 23 C 6.316702 5.202804 4.266971 1.435604 2.792432 24 C 5.538555 4.938835 3.764613 2.454006 2.420801 25 C 4.155963 3.756154 2.486697 3.720495 1.399676 26 C 3.866882 6.244017 5.749699 10.261425 6.750960 27 C 4.882000 7.241615 6.556204 10.501977 7.365900 28 C 6.137762 8.535376 7.910230 11.838085 8.747461 29 C 6.585893 8.991939 8.552390 12.882922 9.540748 30 C 5.874693 8.214728 7.956240 12.696337 9.080972 31 C 4.528459 6.849092 6.599156 11.453266 7.748291 32 H 6.810435 8.019875 7.116017 8.890326 7.194408 33 H 5.698130 7.612577 7.194184 11.233271 8.049204 34 H 2.455915 4.198834 3.178989 7.074206 3.775160 35 H 2.120316 4.267530 4.329334 9.790749 5.699214 36 H 3.489950 1.079767 2.208600 6.611208 2.939748 37 H 4.822165 2.753924 2.728799 4.585209 2.160851 38 H 6.859391 5.077576 4.648645 2.675145 3.403689 39 H 6.180247 5.875193 4.633316 2.675460 3.403832 40 H 3.778665 4.022235 2.686173 4.594054 2.150657 41 H 4.903515 7.144083 6.284689 9.744488 6.907516 42 H 7.651074 10.059688 9.630209 13.901691 10.612656 43 H 6.518368 8.773629 8.655545 13.587584 9.855240 44 H 3.358158 5.099354 4.953611 9.789821 6.061253 45 H 2.579486 3.932854 3.510083 8.031297 4.424099 46 H 2.771509 4.805676 4.203025 8.592503 5.103938 47 H 2.696215 4.498361 4.414932 9.467627 5.610151 48 H 3.439974 5.715421 5.412585 10.251581 6.539107 21 22 23 24 25 21 C 0.000000 22 C 1.385605 0.000000 23 C 2.407706 1.399543 0.000000 24 C 2.788713 2.426107 1.399036 0.000000 25 C 2.413999 2.788829 2.407781 1.386133 0.000000 26 C 8.006532 9.043458 9.000308 7.907438 6.705046 27 C 8.680190 9.582999 9.340808 8.135407 7.059731 28 C 10.063390 10.966365 10.701506 9.476024 8.424667 29 C 10.819022 11.821582 11.683647 10.513747 9.381046 30 C 10.293885 11.396835 11.421450 10.345727 9.123634 31 C 8.937311 10.064626 10.149313 9.124166 7.869784 32 H 7.950915 8.383941 8.109333 7.361801 6.874230 33 H 9.046347 10.004074 10.066062 9.180791 8.133850 34 H 5.093539 5.979995 5.820600 4.711882 3.530148 35 H 6.792987 8.061202 8.386215 7.535287 6.163061 36 H 2.942982 4.262019 5.272084 5.280436 4.280345 37 H 1.084468 2.133614 3.385851 3.872937 3.401548 38 H 2.147045 1.083885 2.157124 3.407801 3.872686 39 H 3.872692 3.407892 2.156590 1.083987 2.147736 40 H 3.395264 3.872408 3.391011 2.142662 1.083595 41 H 8.240646 9.028617 8.654476 7.396270 6.422278 42 H 11.897030 12.888472 12.722574 11.533046 10.422217 43 H 11.021016 12.176083 12.284114 11.254827 10.000073 44 H 6.997830 8.150117 8.471214 7.719467 6.495520 45 H 5.341481 6.429111 6.725725 6.025696 4.853071 46 H 6.462678 7.450053 7.320909 6.161017 4.929273 47 H 6.815547 7.973218 8.116459 7.143721 5.827177 48 H 7.844415 8.946925 8.939653 7.826377 6.543978 26 27 28 29 30 26 C 0.000000 27 C 1.393702 0.000000 28 C 2.405747 1.385332 0.000000 29 C 2.825084 2.428852 1.384906 0.000000 30 C 2.442891 2.785944 2.380766 1.390448 0.000000 31 C 1.394907 2.379060 2.720629 2.394118 1.384267 32 H 5.563475 5.499037 6.277854 7.044093 7.095282 33 H 3.044488 3.535725 3.910202 3.893044 3.441289 34 H 3.196705 3.608827 4.993250 5.876813 5.634883 35 H 2.757495 4.038734 4.997410 5.054916 4.099280 36 H 7.297736 8.316858 9.605556 10.031740 9.210064 37 H 8.304148 9.118528 10.487267 11.128428 10.478931 38 H 10.014520 10.598919 11.983131 12.808128 12.337595 39 H 8.135248 8.178886 9.466575 10.597138 10.570686 40 H 5.901060 6.140836 7.484073 8.489504 8.323239 41 H 2.145848 1.081602 2.146127 3.402915 3.867441 42 H 3.908038 3.404727 2.147493 1.083140 2.162377 43 H 3.409961 3.868863 3.377385 2.162394 1.083416 44 H 2.750943 3.991568 4.926684 4.985142 4.055803 45 H 3.461388 4.470007 5.690690 6.121355 5.429782 46 H 3.330975 3.675548 4.768420 5.475255 5.248651 47 H 4.010640 4.741882 5.666260 5.991234 5.428447 48 H 2.669365 3.205036 3.956261 4.271955 3.878097 31 32 33 34 35 31 C 0.000000 32 H 6.402589 0.000000 33 H 2.980055 4.162865 0.000000 34 H 4.434843 5.018264 4.931791 0.000000 35 H 2.823823 7.125389 4.718437 3.492379 0.000000 36 H 7.846801 8.834108 8.542584 5.238958 5.212707 37 H 9.100257 8.407727 9.218120 5.623343 6.805144 38 H 10.990779 9.129485 10.835962 7.000439 8.927908 39 H 9.425484 7.410487 9.460481 4.998648 8.073245 40 H 7.127390 6.522634 7.561103 2.756351 5.624676 41 H 3.366989 5.160861 4.117967 3.168828 4.520930 42 H 3.386882 7.803085 4.655301 6.930161 6.062279 43 H 2.135432 7.887097 3.958866 6.556452 4.572293 44 H 2.818398 5.161199 2.698610 3.632082 2.562494 45 H 4.112499 4.604493 3.798030 2.538055 3.068864 46 H 4.259466 7.387703 6.173854 2.650826 3.061312 47 H 4.435671 8.585728 6.756973 3.892142 2.514078 48 H 3.079546 7.835530 5.637887 3.746332 2.474050 36 37 38 39 40 36 H 0.000000 37 H 2.337807 0.000000 38 H 4.727498 2.457936 0.000000 39 H 6.290711 4.956880 4.302583 0.000000 40 H 4.746216 4.297562 4.956273 2.472555 0.000000 41 H 8.219880 8.790562 10.066901 7.337259 5.458564 42 H 11.095593 12.211481 13.879513 11.575718 9.510965 43 H 9.719904 11.122288 13.085001 11.532229 9.241299 44 H 5.989978 7.000292 8.946059 8.244475 6.078145 45 H 4.838744 5.445969 7.240777 6.600741 4.563138 46 H 5.816434 6.899862 8.477155 6.382517 4.041646 47 H 5.390072 7.005862 8.907294 7.555039 5.156194 48 H 6.712966 8.125454 9.937430 8.088032 5.701703 41 42 43 44 45 41 H 0.000000 42 H 4.287817 0.000000 43 H 4.950442 2.518915 0.000000 44 H 4.474668 5.982063 4.535147 0.000000 45 H 4.539694 7.176497 6.085679 1.772435 0.000000 46 H 3.514061 6.435190 6.083801 4.760989 4.410131 47 H 4.909499 6.910814 6.009899 4.907878 4.852207 48 H 3.562249 5.173172 4.576928 4.424066 4.756133 46 47 48 46 H 0.000000 47 H 1.776064 0.000000 48 H 1.774457 1.771334 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320363 0.0729538 0.0655245 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4292558450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.3867998517 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.005454 0.000147 0.001264 Rot= 1.000000 0.000023 -0.000048 0.000127 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= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3105 1531. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3042 2473. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99727379 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008791 0.000037945 0.000082065 2 9 0.000070996 -0.000065176 -0.000051798 3 9 0.000156712 -0.000053107 -0.000065668 4 8 0.000218014 -0.000011732 0.000107621 5 7 0.000413309 0.000235339 -0.000030729 6 7 -0.000025852 -0.000183530 0.000103168 7 7 0.000155226 0.000179227 -0.000137229 8 7 0.000248636 0.000049737 -0.000044360 9 7 0.000350624 -0.000218525 -0.000162892 10 6 -0.000255075 -0.000035063 -0.000012450 11 6 -0.000064268 -0.000069652 -0.000022513 12 6 -0.000209161 0.000012858 0.000074394 13 6 -0.000044267 0.000035704 -0.000047295 14 6 -0.000196610 -0.000044846 -0.000061424 15 6 0.000027146 -0.000002616 -0.000043271 16 6 -0.000112010 0.000043235 0.000029740 17 6 -0.000021039 -0.000014137 -0.000046150 18 6 -0.000056869 0.000047671 -0.000050324 19 6 -0.000660802 0.000400561 0.000416439 20 6 -0.000046261 0.000011072 -0.000032370 21 6 -0.000061175 0.000051818 0.000131363 22 6 -0.000043138 -0.000009990 0.000261688 23 6 0.000267620 -0.000149408 -0.000385401 24 6 0.000098763 -0.000039666 -0.000103186 25 6 0.000117976 -0.000031548 -0.000081886 26 6 -0.000035364 0.000063054 0.000051308 27 6 -0.000007208 0.000022727 -0.000024162 28 6 -0.000112129 0.000029406 0.000080728 29 6 -0.000063394 0.000019960 0.000034651 30 6 -0.000022848 0.000031733 -0.000040340 31 6 -0.000041776 -0.000045005 0.000001025 32 1 -0.000017620 -0.000020449 -0.000003154 33 1 0.000000958 0.000012341 0.000054191 34 1 -0.000067075 -0.000127307 0.000038881 35 1 0.000005438 -0.000077712 0.000036800 36 1 -0.000027998 0.000003402 -0.000004505 37 1 0.000039981 -0.000046298 0.000021700 38 1 -0.000052944 0.000018031 -0.000014660 39 1 -0.000015258 0.000001259 -0.000055723 40 1 0.000021232 -0.000020207 0.000015149 41 1 0.000009840 -0.000035693 -0.000029758 42 1 -0.000021889 0.000014219 -0.000013759 43 1 0.000029476 -0.000000892 -0.000013076 44 1 0.000080880 -0.000061419 0.000103833 45 1 -0.000039171 0.000011950 -0.000060139 46 1 -0.000009950 -0.000038807 0.000000237 47 1 0.000032183 0.000056133 -0.000003377 48 1 -0.000022650 0.000013403 -0.000003381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660802 RMS 0.000123737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000827905 RMS 0.000080506 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 1.91D-06 DEPred=-5.88D-06 R=-3.26D-01 Trust test=-3.26D-01 RLast= 2.16D-02 DXMaxT set to 1.26D-01 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00250 0.00295 0.00459 0.00691 0.00873 Eigenvalues --- 0.01086 0.01107 0.01232 0.01552 0.01610 Eigenvalues --- 0.01694 0.01740 0.01797 0.01949 0.02098 Eigenvalues --- 0.02107 0.02157 0.02163 0.02186 0.02191 Eigenvalues --- 0.02199 0.02207 0.02212 0.02218 0.02221 Eigenvalues --- 0.02239 0.02243 0.02252 0.02258 0.02273 Eigenvalues --- 0.02278 0.02352 0.02414 0.02460 0.02523 Eigenvalues --- 0.02591 0.03016 0.04363 0.04488 0.05055 Eigenvalues --- 0.05409 0.05420 0.05563 0.05614 0.05882 Eigenvalues --- 0.06820 0.07680 0.08262 0.09461 0.12495 Eigenvalues --- 0.15295 0.15908 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16009 0.16021 0.16067 0.16380 0.17915 Eigenvalues --- 0.18601 0.19323 0.20840 0.21838 0.22062 Eigenvalues --- 0.22298 0.22772 0.23202 0.23441 0.23639 Eigenvalues --- 0.23916 0.24152 0.24511 0.24868 0.24995 Eigenvalues --- 0.24998 0.25043 0.25158 0.25786 0.26087 Eigenvalues --- 0.26784 0.27952 0.28939 0.29401 0.30309 Eigenvalues --- 0.30779 0.32468 0.33060 0.34450 0.34511 Eigenvalues --- 0.34627 0.34646 0.34832 0.34984 0.35219 Eigenvalues --- 0.35378 0.35487 0.35507 0.35558 0.35567 Eigenvalues --- 0.35613 0.35807 0.35895 0.36041 0.36174 Eigenvalues --- 0.37310 0.39716 0.40251 0.41950 0.42596 Eigenvalues --- 0.42967 0.43443 0.43518 0.45853 0.46739 Eigenvalues --- 0.46808 0.46860 0.47016 0.47139 0.47532 Eigenvalues --- 0.47893 0.48211 0.48547 0.50285 0.52157 Eigenvalues --- 0.52210 0.53672 0.54028 0.55826 0.59647 Eigenvalues --- 0.63539 0.64555 1.28241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.13506736D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.35036 0.44781 0.16747 0.02379 0.01056 Iteration 1 RMS(Cart)= 0.00294137 RMS(Int)= 0.00000781 Iteration 2 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27563 0.00001 -0.00010 -0.00005 -0.00015 3.27548 R2 3.24683 -0.00007 -0.00021 0.00006 -0.00015 3.24668 R3 2.56013 -0.00010 -0.00032 0.00014 -0.00017 2.55995 R4 2.54098 0.00018 0.00062 -0.00028 0.00034 2.54133 R5 2.65348 0.00023 0.00082 -0.00045 0.00037 2.65385 R6 1.84074 0.00010 0.00031 -0.00007 0.00024 1.84098 R7 2.55572 -0.00011 -0.00006 0.00000 -0.00006 2.55566 R8 2.54031 0.00000 -0.00028 0.00014 -0.00013 2.54017 R9 2.73497 0.00023 0.00060 -0.00013 0.00047 2.73545 R10 2.49455 -0.00002 -0.00004 0.00005 0.00001 2.49456 R11 2.56876 0.00010 0.00014 -0.00006 0.00008 2.56884 R12 2.49704 0.00003 0.00027 -0.00008 0.00019 2.49724 R13 2.46195 0.00008 0.00008 0.00007 0.00014 2.46210 R14 2.60710 0.00001 0.00007 -0.00002 0.00005 2.60715 R15 2.19163 0.00022 0.00012 -0.00002 0.00010 2.19173 R16 2.04250 -0.00002 -0.00003 0.00003 0.00000 2.04250 R17 2.04189 -0.00003 -0.00006 0.00000 -0.00006 2.04183 R18 2.93551 0.00011 0.00003 0.00018 0.00020 2.93571 R19 2.06078 -0.00012 -0.00017 0.00001 -0.00016 2.06061 R20 2.06056 -0.00006 -0.00011 -0.00001 -0.00011 2.06045 R21 2.95464 0.00005 0.00003 0.00015 0.00017 2.95481 R22 2.88412 0.00006 -0.00019 0.00021 0.00002 2.88414 R23 2.90174 0.00001 0.00003 0.00000 0.00003 2.90177 R24 2.84688 -0.00007 -0.00008 0.00012 0.00004 2.84692 R25 2.06405 -0.00006 -0.00008 -0.00006 -0.00013 2.06392 R26 2.06362 0.00002 0.00003 0.00000 0.00003 2.06365 R27 2.06438 -0.00006 -0.00002 -0.00007 -0.00009 2.06429 R28 2.06410 0.00001 -0.00006 0.00008 0.00002 2.06412 R29 2.58130 0.00004 0.00001 0.00000 0.00001 2.58132 R30 2.04046 0.00001 0.00000 0.00002 0.00002 2.04048 R31 2.78662 0.00003 0.00008 -0.00004 0.00004 2.78665 R32 2.71290 -0.00013 -0.00011 -0.00007 -0.00018 2.71272 R33 2.64578 0.00017 0.00010 0.00010 0.00020 2.64598 R34 2.64500 0.00017 0.00008 0.00014 0.00022 2.64523 R35 2.61841 -0.00003 0.00012 -0.00015 -0.00003 2.61839 R36 2.04935 -0.00004 -0.00008 0.00001 -0.00007 2.04928 R37 2.64475 0.00013 0.00000 0.00018 0.00018 2.64493 R38 2.04824 -0.00001 -0.00006 0.00004 -0.00001 2.04823 R39 2.64379 0.00013 0.00008 0.00006 0.00014 2.64394 R40 2.61941 -0.00003 0.00009 -0.00013 -0.00004 2.61937 R41 2.04844 0.00001 -0.00006 0.00007 0.00001 2.04844 R42 2.04770 -0.00001 -0.00003 0.00001 -0.00002 2.04768 R43 2.63372 0.00004 0.00007 -0.00003 0.00004 2.63375 R44 2.63599 -0.00001 -0.00002 0.00003 0.00000 2.63600 R45 2.61790 0.00000 -0.00015 0.00013 -0.00002 2.61788 R46 2.04393 0.00002 0.00003 0.00000 0.00003 2.04396 R47 2.61709 0.00005 -0.00003 0.00005 0.00002 2.61712 R48 2.62757 -0.00005 -0.00003 -0.00001 -0.00004 2.62753 R49 2.04684 0.00002 0.00000 0.00001 0.00001 2.04685 R50 2.61588 0.00003 0.00010 -0.00006 0.00003 2.61592 R51 2.04736 -0.00002 -0.00003 0.00001 -0.00003 2.04733 A1 1.56333 -0.00003 -0.00013 0.00016 0.00003 1.56336 A2 1.86078 -0.00001 0.00010 -0.00053 -0.00042 1.86036 A3 1.91240 0.00014 0.00047 -0.00025 0.00022 1.91262 A4 2.11302 -0.00014 -0.00035 0.00034 -0.00001 2.11301 A5 2.25583 0.00000 -0.00018 0.00000 -0.00018 2.25565 A6 1.78885 -0.00016 -0.00070 0.00043 -0.00027 1.78859 A7 1.78620 -0.00018 -0.00066 0.00038 -0.00028 1.78593 A8 1.95795 -0.00013 -0.00016 -0.00001 -0.00017 1.95778 A9 2.00840 0.00019 0.00079 -0.00048 0.00030 2.00871 A10 2.12311 -0.00011 -0.00040 0.00019 -0.00021 2.12290 A11 2.15165 -0.00008 -0.00038 0.00029 -0.00009 2.15156 A12 1.92890 0.00001 0.00010 -0.00007 0.00002 1.92892 A13 2.14453 -0.00001 0.00004 -0.00005 0.00000 2.14453 A14 2.20973 0.00000 -0.00015 0.00012 -0.00003 2.20970 A15 1.95446 -0.00003 0.00010 0.00001 0.00011 1.95457 A16 1.90089 0.00000 -0.00040 0.00038 -0.00002 1.90086 A17 1.85993 0.00003 -0.00004 0.00010 0.00006 1.85999 A18 1.93076 0.00007 0.00068 -0.00023 0.00045 1.93121 A19 1.91816 -0.00004 -0.00031 -0.00003 -0.00033 1.91782 A20 1.89755 -0.00004 -0.00007 -0.00022 -0.00029 1.89726 A21 1.91393 -0.00006 -0.00055 0.00026 -0.00029 1.91364 A22 1.92948 -0.00001 0.00026 -0.00030 -0.00004 1.92944 A23 1.86933 0.00005 0.00014 -0.00001 0.00013 1.86946 A24 1.91500 0.00001 -0.00024 0.00026 0.00002 1.91501 A25 1.90802 0.00005 0.00034 -0.00007 0.00027 1.90828 A26 1.92751 -0.00004 0.00006 -0.00015 -0.00009 1.92743 A27 1.94409 0.00002 0.00052 -0.00050 0.00002 1.94411 A28 1.92742 -0.00022 -0.00011 -0.00023 -0.00034 1.92708 A29 1.88433 0.00010 -0.00005 0.00036 0.00031 1.88464 A30 1.91413 0.00016 -0.00006 0.00035 0.00029 1.91442 A31 1.90255 -0.00007 -0.00010 -0.00009 -0.00019 1.90236 A32 1.89014 0.00001 -0.00022 0.00013 -0.00009 1.89005 A33 1.92218 0.00005 0.00058 -0.00031 0.00027 1.92244 A34 1.92579 -0.00004 -0.00035 0.00011 -0.00024 1.92555 A35 1.92897 -0.00002 -0.00006 0.00005 -0.00001 1.92896 A36 1.89875 -0.00001 -0.00015 0.00009 -0.00006 1.89869 A37 1.89641 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-0.00017 2.09933 A56 2.09543 0.00010 0.00031 0.00005 0.00036 2.09579 A57 2.09217 -0.00023 -0.00020 -0.00007 -0.00027 2.09190 A58 2.09308 0.00009 -0.00009 0.00000 -0.00009 2.09299 A59 2.09793 0.00014 0.00029 0.00007 0.00036 2.09828 A60 2.08830 -0.00008 -0.00024 -0.00001 -0.00025 2.08805 A61 2.09516 0.00010 0.00032 0.00003 0.00035 2.09551 A62 2.09972 -0.00002 -0.00008 -0.00002 -0.00009 2.09962 A63 2.10624 -0.00001 0.00009 -0.00007 0.00002 2.10626 A64 2.08504 0.00004 0.00011 0.00008 0.00019 2.08523 A65 2.09188 -0.00002 -0.00020 -0.00001 -0.00020 2.09168 A66 2.09911 0.00005 0.00001 0.00007 0.00008 2.09919 A67 2.13971 0.00000 0.00007 -0.00004 0.00003 2.13974 A68 2.04393 -0.00005 -0.00007 -0.00002 -0.00009 2.04384 A69 2.09300 0.00001 -0.00004 0.00004 0.00000 2.09299 A70 2.08865 0.00002 0.00028 -0.00016 0.00012 2.08877 A71 2.10153 -0.00003 -0.00024 0.00012 -0.00012 2.10141 A72 2.06911 -0.00004 -0.00025 0.00010 -0.00015 2.06896 A73 2.07588 0.00004 0.00005 0.00002 0.00008 2.07595 A74 2.13819 0.00000 0.00020 -0.00012 0.00008 2.13827 A75 2.06204 0.00000 -0.00015 0.00009 -0.00005 2.06199 A76 2.10231 0.00002 0.00033 -0.00015 0.00018 2.10249 A77 2.11883 -0.00003 -0.00019 0.00006 -0.00013 2.11870 A78 2.08170 -0.00002 0.00003 -0.00005 -0.00002 2.08167 A79 2.11847 -0.00002 -0.00020 0.00008 -0.00012 2.11835 A80 2.08302 0.00004 0.00018 -0.00004 0.00014 2.08316 A81 2.08395 -0.00005 -0.00006 -0.00004 -0.00011 2.08384 A82 2.05168 -0.00001 0.00003 -0.00002 0.00001 2.05169 A83 2.14751 0.00005 0.00004 0.00005 0.00009 2.14760 A84 3.13198 0.00083 0.00854 0.00188 0.01043 3.14241 A85 3.14059 0.00009 0.00161 -0.00123 0.00038 3.14097 D1 0.00091 -0.00004 0.00017 -0.00193 -0.00176 -0.00085 D2 3.12748 -0.00001 -0.00102 0.00025 -0.00077 3.12672 D3 0.00755 0.00004 -0.00029 0.00201 0.00172 0.00927 D4 -3.11329 0.00001 -0.00045 0.00103 0.00058 -3.11271 D5 1.25880 0.00003 0.00227 0.00135 0.00362 1.26241 D6 -0.85490 0.00006 0.00276 0.00104 0.00381 -0.85110 D7 -2.95573 0.00009 0.00245 0.00140 0.00385 -2.95188 D8 0.00501 0.00001 0.00023 0.00001 0.00024 0.00525 D9 3.08574 0.00002 -0.00060 0.00127 0.00067 3.08641 D10 -0.00614 -0.00001 -0.00019 0.00006 -0.00013 -0.00627 D11 -3.14118 0.00002 0.00093 -0.00033 0.00060 -3.14057 D12 -3.08041 -0.00001 0.00074 -0.00135 -0.00062 -3.08102 D13 0.06774 0.00002 0.00186 -0.00174 0.00012 0.06786 D14 -1.58582 0.00005 0.00072 0.00113 0.00185 -1.58397 D15 2.55632 -0.00002 0.00007 0.00115 0.00123 2.55754 D16 0.51214 0.00001 0.00038 0.00116 0.00154 0.51368 D17 1.48170 0.00006 -0.00026 0.00266 0.00239 1.48409 D18 -0.65935 -0.00001 -0.00091 0.00268 0.00177 -0.65758 D19 -2.70353 0.00002 -0.00061 0.00269 0.00209 -2.70144 D20 -0.00245 -0.00002 -0.00021 -0.00007 -0.00028 -0.00273 D21 3.13177 0.00000 0.00009 -0.00003 0.00006 3.13183 D22 -0.00106 0.00001 0.00011 0.00011 0.00021 -0.00085 D23 -3.13515 -0.00001 -0.00020 0.00007 -0.00014 -3.13528 D24 0.00427 0.00000 0.00005 -0.00009 -0.00004 0.00423 D25 3.13900 -0.00003 -0.00112 0.00031 -0.00081 3.13819 D26 -0.00912 0.00004 0.00001 0.00127 0.00129 -0.00784 D27 -3.13563 0.00000 0.00121 -0.00093 0.00028 -3.13535 D28 0.01533 -0.00001 -0.00025 0.00034 0.00009 0.01542 D29 -3.13622 -0.00001 -0.00003 -0.00025 -0.00028 -3.13650 D30 0.95034 0.00003 0.00069 -0.00133 -0.00063 0.94971 D31 3.07276 -0.00002 0.00051 -0.00136 -0.00085 3.07190 D32 -1.09421 -0.00003 0.00064 -0.00142 -0.00078 -1.09499 D33 3.07433 0.00005 0.00073 -0.00100 -0.00027 3.07406 D34 -1.08644 0.00001 0.00055 -0.00104 -0.00049 -1.08693 D35 1.02978 0.00000 0.00068 -0.00110 -0.00041 1.02936 D36 -1.11332 0.00003 0.00088 -0.00144 -0.00056 -1.11388 D37 1.00910 -0.00002 0.00069 -0.00147 -0.00078 1.00832 D38 3.12532 -0.00003 0.00083 -0.00153 -0.00070 3.12461 D39 -1.04148 -0.00006 -0.00181 0.00069 -0.00112 -1.04259 D40 1.08995 0.00001 -0.00161 0.00063 -0.00098 1.08897 D41 -3.12976 -0.00005 -0.00196 0.00087 -0.00109 -3.13086 D42 3.12864 0.00001 -0.00113 0.00038 -0.00075 3.12790 D43 -1.02312 0.00008 -0.00093 0.00032 -0.00061 -1.02373 D44 1.04036 0.00003 -0.00128 0.00056 -0.00072 1.03964 D45 1.02420 -0.00004 -0.00143 0.00040 -0.00104 1.02316 D46 -3.12757 0.00003 -0.00123 0.00033 -0.00090 -3.12846 D47 -1.06409 -0.00002 -0.00158 0.00057 -0.00101 -1.06510 D48 -0.02764 -0.00002 -0.00100 -0.00049 -0.00149 -0.02913 D49 -3.13658 -0.00005 -0.00131 -0.00096 -0.00227 -3.13885 D50 2.04485 -0.00003 -0.00139 -0.00022 -0.00162 2.04323 D51 -1.06409 -0.00006 -0.00170 -0.00069 -0.00239 -1.06649 D52 -2.12972 -0.00001 -0.00144 -0.00004 -0.00148 -2.13120 D53 1.04453 -0.00003 -0.00175 -0.00051 -0.00225 1.04227 D54 1.00549 -0.00007 0.00103 -0.00030 0.00073 1.00622 D55 3.10194 -0.00007 0.00099 -0.00032 0.00068 3.10262 D56 -1.09008 -0.00009 0.00044 -0.00005 0.00038 -1.08970 D57 -1.13359 0.00008 0.00086 0.00009 0.00095 -1.13264 D58 0.96286 0.00008 0.00082 0.00008 0.00090 0.96375 D59 3.05402 0.00006 0.00027 0.00034 0.00061 3.05463 D60 3.08294 0.00002 0.00122 -0.00022 0.00101 3.08395 D61 -1.10379 0.00002 0.00118 -0.00023 0.00095 -1.10284 D62 0.98737 -0.00001 0.00063 0.00003 0.00066 0.98803 D63 2.37191 0.00000 0.00419 -0.00377 0.00042 2.37233 D64 -0.78614 0.00004 0.00289 -0.00138 0.00151 -0.78463 D65 -1.76233 -0.00001 0.00473 -0.00432 0.00041 -1.76192 D66 1.36281 0.00003 0.00343 -0.00193 0.00150 1.36431 D67 0.31199 0.00000 0.00445 -0.00415 0.00029 0.31229 D68 -2.84606 0.00004 0.00314 -0.00176 0.00139 -2.84467 D69 -0.01434 -0.00002 0.00037 -0.00177 -0.00140 -0.01575 D70 3.13807 -0.00002 0.00013 -0.00113 -0.00100 3.13706 D71 3.10441 0.00000 0.00053 -0.00069 -0.00016 3.10425 D72 -0.02637 0.00000 0.00030 -0.00005 0.00025 -0.02612 D73 2.82968 0.00001 -0.00057 0.00133 0.00076 2.83045 D74 -0.30983 0.00001 -0.00053 0.00137 0.00084 -0.30899 D75 -0.32322 0.00001 -0.00033 0.00067 0.00034 -0.32288 D76 2.82045 0.00001 -0.00028 0.00070 0.00042 2.82087 D77 3.13226 0.00000 0.00025 -0.00008 0.00016 3.13242 D78 -0.02838 0.00001 0.00051 -0.00005 0.00046 -0.02792 D79 -0.01140 0.00000 0.00020 -0.00012 0.00008 -0.01132 D80 3.11115 0.00001 0.00047 -0.00009 0.00038 3.11153 D81 -3.13588 0.00000 -0.00022 0.00003 -0.00019 -3.13607 D82 -0.00063 -0.00001 -0.00037 0.00010 -0.00028 -0.00090 D83 0.00775 0.00000 -0.00017 0.00006 -0.00011 0.00764 D84 -3.14018 0.00000 -0.00033 0.00013 -0.00019 -3.14038 D85 0.00724 0.00000 -0.00001 0.00006 0.00004 0.00729 D86 3.13904 0.00001 0.00000 0.00012 0.00012 3.13915 D87 -3.11556 -0.00001 -0.00028 0.00003 -0.00025 -3.11581 D88 0.01623 -0.00001 -0.00027 0.00009 -0.00018 0.01606 D89 3.13825 -0.00001 -0.00033 0.00020 -0.00014 3.13811 D90 0.00065 -0.00001 -0.00020 0.00006 -0.00014 0.00051 D91 0.00644 -0.00001 -0.00034 0.00013 -0.00021 0.00623 D92 -3.13117 -0.00001 -0.00021 0.00000 -0.00021 -3.13138 D93 3.14134 0.00001 0.00036 -0.00025 0.00011 3.14145 D94 0.00282 0.00001 0.00039 -0.00020 0.00019 0.00301 D95 -0.00424 0.00000 0.00023 -0.00011 0.00011 -0.00413 D96 3.14042 0.00001 0.00025 -0.00007 0.00019 3.14061 D97 -0.00002 0.00000 -0.00004 0.00005 0.00001 -0.00001 D98 -3.13525 0.00000 0.00012 -0.00002 0.00010 -3.13515 D99 3.13849 0.00000 -0.00007 0.00000 -0.00006 3.13843 D100 0.00327 0.00000 0.00009 -0.00007 0.00002 0.00329 D101 -3.10948 0.00000 -0.00003 -0.00018 -0.00021 -3.10969 D102 0.02677 0.00000 0.00041 -0.00034 0.00007 0.02684 D103 0.00121 0.00002 0.00027 0.00026 0.00053 0.00174 D104 3.13746 0.00003 0.00070 0.00011 0.00081 3.13826 D105 -0.02251 -0.00001 -0.00027 0.00071 0.00044 -0.02207 D106 3.10844 0.00001 0.00024 0.00000 0.00024 3.10868 D107 -3.13242 -0.00004 -0.00057 0.00025 -0.00032 -3.13274 D108 -0.00147 -0.00002 -0.00006 -0.00045 -0.00051 -0.00199 D109 3.13943 -0.00001 -0.00014 -0.00010 -0.00024 3.13919 D110 -0.00007 -0.00001 -0.00034 0.00010 -0.00024 -0.00031 D111 0.00322 -0.00001 -0.00058 0.00006 -0.00052 0.00270 D112 -3.13628 -0.00002 -0.00078 0.00026 -0.00052 -3.13680 D113 -3.14037 -0.00001 -0.00001 -0.00009 -0.00010 -3.14047 D114 0.00057 0.00000 0.00002 0.00006 0.00008 0.00065 D115 -0.00087 -0.00001 0.00019 -0.00029 -0.00010 -0.00098 D116 3.14006 0.00000 0.00022 -0.00015 0.00008 3.14014 D117 0.00063 0.00001 0.00002 0.00011 0.00013 0.00076 D118 3.14117 0.00001 0.00000 0.00009 0.00009 3.14126 D119 -3.14030 0.00000 -0.00001 -0.00004 -0.00005 -3.14035 D120 0.00024 0.00000 -0.00003 -0.00006 -0.00009 0.00015 D121 3.13169 0.00002 0.00042 -0.00043 -0.00001 3.13168 D122 0.00056 0.00001 -0.00008 0.00027 0.00019 0.00074 D123 -0.00887 0.00002 0.00044 -0.00041 0.00003 -0.00884 D124 -3.14000 0.00000 -0.00006 0.00029 0.00022 -3.13978 Item Value Threshold Converged? Maximum Force 0.000828 0.000002 NO RMS Force 0.000081 0.000001 NO Maximum Displacement 0.019781 0.000006 NO RMS Displacement 0.002942 0.000004 NO Predicted change in Energy=-6.205187D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994188 7.923720 6.675628 2 9 0 -2.008279 10.812824 2.835339 3 9 0 2.409941 9.469393 -0.001486 4 8 0 1.071993 8.393675 4.469922 5 7 0 1.118491 11.167678 5.086464 6 7 0 2.150334 10.903383 5.919786 7 7 0 2.705524 12.544740 4.467186 8 7 0 -0.511386 7.359723 6.486064 9 7 0 3.792623 4.287643 11.978501 10 6 0 3.073037 11.753776 5.509875 11 6 0 1.469789 12.141527 4.229091 12 6 0 -0.105144 10.396522 5.144749 13 6 0 -0.065315 9.169519 4.192764 14 6 0 -1.365967 8.320311 4.371810 15 6 0 -1.375339 7.105510 3.432610 16 6 0 -1.499899 7.858966 5.799690 17 6 0 -2.210416 7.231072 8.038602 18 6 0 -0.891215 7.006458 7.764485 19 6 0 2.999427 4.748543 11.268868 20 6 0 0.109959 6.429795 8.680810 21 6 0 -0.108466 6.399027 10.063517 22 6 0 0.833190 5.845378 10.915937 23 6 0 2.018685 5.319402 10.389691 24 6 0 2.252751 5.352599 9.010697 25 6 0 1.301680 5.905040 8.167144 26 6 0 0.061232 9.652719 2.750595 27 6 0 1.186543 9.325657 1.996164 28 6 0 1.311457 9.799694 0.700479 29 6 0 0.351080 10.600295 0.104902 30 6 0 -0.777295 10.932701 0.846228 31 6 0 -0.900691 10.458027 2.140717 32 1 0 4.042923 11.809729 5.983596 33 1 0 0.803457 12.521365 3.468046 34 1 0 0.904450 7.948227 5.319972 35 1 0 -2.220414 8.958474 4.136181 36 1 0 -2.759166 7.014939 8.943080 37 1 0 -1.012270 6.825247 10.484780 38 1 0 0.658440 5.827016 11.985476 39 1 0 3.172194 4.945327 8.605990 40 1 0 1.476833 5.927084 7.098035 41 1 0 1.960040 8.705950 2.429247 42 1 0 0.483403 10.953694 -0.910385 43 1 0 -1.560779 11.555932 0.432110 44 1 0 -0.944940 11.047075 4.898661 45 1 0 -0.212865 10.061781 6.176829 46 1 0 -0.495651 6.484017 3.612715 47 1 0 -2.271498 6.503623 3.599685 48 1 0 -1.367661 7.428211 2.389112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905787 0.000000 3 F 8.727975 5.419690 0.000000 4 O 4.649711 4.244080 4.789652 0.000000 5 N 5.473831 3.869131 5.517177 2.842073 0.000000 6 N 5.992978 5.178424 6.097966 3.092500 1.352397 7 N 7.662751 5.280379 5.432693 4.460915 2.190543 8 N 2.553103 5.243319 7.421130 2.764231 4.372174 9 N 9.348921 12.642225 13.125640 8.979983 10.098814 10 C 7.269079 5.818789 6.002766 4.046721 2.083996 11 C 6.610788 3.975544 5.091361 3.776590 1.344202 12 C 4.099379 3.021358 5.802495 2.419181 1.447537 13 C 4.036697 2.884122 4.879400 1.404357 2.488520 14 C 2.848853 2.997654 5.890975 2.441035 3.845876 15 C 3.715817 3.808086 5.631102 2.953780 5.045357 16 C 1.733308 4.215578 7.178716 2.944287 4.279279 17 C 1.718068 6.320107 9.539434 4.986114 5.940842 18 C 2.539581 6.327142 8.790562 4.078320 5.341017 19 C 8.191644 11.531567 12.233348 7.951582 9.108531 20 C 3.986013 7.607063 9.482159 4.744883 6.031915 21 C 4.704240 8.679715 10.820065 6.054784 7.001180 22 C 6.078531 9.901794 11.610760 6.935557 7.898799 23 C 6.760594 10.171644 11.196073 6.737287 7.945873 24 C 6.292343 9.279303 9.909194 5.591151 7.106426 25 C 4.975357 7.966826 8.981056 4.462680 6.100779 26 C 5.266014 2.374005 3.622705 2.358582 2.978116 27 C 6.429721 3.622536 2.346906 2.645976 3.598281 28 C 7.600017 4.074887 1.344812 4.030252 4.598421 29 C 7.844061 3.614834 2.351418 4.943914 5.072159 30 C 6.924628 2.342275 3.608096 4.795589 4.650679 31 C 5.600969 1.354670 4.065306 3.684864 3.641171 32 H 8.068513 6.893648 6.630611 4.773579 3.125601 33 H 6.771190 3.350417 4.892134 4.256018 2.133305 34 H 4.127685 4.781559 5.735709 0.974207 3.234997 35 H 2.849251 2.275039 6.230691 3.357130 4.114839 36 H 2.454069 7.231338 10.618345 6.048787 6.866946 37 H 4.432187 8.683706 11.343051 6.556114 7.248356 38 H 6.777341 10.756146 12.649977 7.952504 8.736743 39 H 7.114871 9.724466 9.753812 5.780053 7.437904 40 H 4.914775 7.361184 7.988857 3.626974 5.624824 41 H 6.571758 4.511250 2.587222 2.247331 3.718751 42 H 8.878174 4.500975 2.596303 5.987306 6.034179 43 H 7.364043 2.554990 4.506469 5.765005 5.384444 44 H 4.136710 2.332994 6.144570 3.360411 2.075467 45 H 3.543425 3.866928 6.738072 2.710529 2.045584 46 H 4.206765 4.650905 5.515195 2.615168 5.168565 47 H 3.464157 4.384373 6.609092 3.938088 5.954489 48 H 4.611436 3.473487 4.914433 3.348702 5.238346 6 7 8 9 10 6 N 0.000000 7 N 2.261047 0.000000 8 N 4.467992 6.427191 0.000000 9 N 9.119932 11.215225 7.624240 0.000000 10 C 1.320067 1.359371 5.754019 9.904750 0.000000 11 C 2.203314 1.321481 5.646648 11.275301 2.088340 12 C 2.438190 3.601915 3.344594 9.960480 3.475096 13 C 3.301210 4.375496 2.955261 9.966650 4.273455 14 C 4.629564 5.867873 2.474492 10.036693 5.726135 15 C 5.748065 6.878154 3.183492 10.376920 6.760876 16 C 4.754692 6.435653 1.302886 8.884979 6.013757 17 C 6.082054 8.071960 2.305131 7.760352 7.400283 18 C 5.276358 7.381143 1.379646 6.862087 6.582977 19 C 8.198518 10.350359 6.482228 1.159814 9.068887 20 C 5.639093 7.866647 2.463279 5.387541 6.868728 21 C 6.523948 8.775377 3.726050 4.831522 7.715630 22 C 7.230477 9.485434 4.870820 3.509107 8.315743 23 C 7.153895 9.367673 5.079613 2.595323 8.144042 24 C 6.354165 8.519118 4.247677 3.509017 7.341912 25 C 5.545652 7.729558 2.868682 4.831896 6.663819 26 C 3.996533 4.278171 4.420345 11.307589 4.593368 27 C 4.337386 4.333099 5.187202 11.481301 4.669131 28 C 5.400279 4.864852 6.538288 12.795807 5.481960 29 C 6.094428 5.324828 7.208633 13.880784 6.160625 30 C 5.857718 5.276365 6.681664 13.746579 6.103181 31 C 4.877341 4.771962 5.350990 12.525288 5.368492 32 H 2.099388 2.151366 6.387234 9.622022 1.080843 33 H 3.231558 2.148647 6.122075 12.212990 3.147896 34 H 3.262660 5.009894 1.926318 8.128803 4.384180 35 H 5.105620 6.102109 3.316434 10.930474 6.141772 36 H 6.954386 8.970794 3.347882 7.718670 8.261843 37 H 6.890023 9.096484 4.065252 5.635392 8.107392 38 H 8.049089 10.288005 5.827625 3.491822 9.104403 39 H 6.615008 8.665942 4.887960 3.491606 7.480023 40 H 5.158044 7.226646 2.525861 5.645317 6.246635 41 H 4.129018 4.409677 4.937412 10.680265 4.474178 42 H 7.030820 6.032207 8.283339 14.883231 6.968936 43 H 6.656783 5.954907 7.440414 14.656264 6.877142 44 H 3.262524 3.969265 4.037869 10.874675 4.125185 45 H 2.521720 4.195826 2.736030 9.112848 3.755639 46 H 5.643989 6.907243 3.003872 9.654001 6.641167 47 H 6.655325 7.875176 3.487419 10.577745 7.731557 48 H 6.076082 6.862076 4.186039 11.333494 6.940423 11 12 13 14 15 11 C 0.000000 12 C 2.522675 0.000000 13 C 3.345249 1.553511 0.000000 14 C 4.760627 2.549070 1.563620 0.000000 15 C 5.838715 3.921169 2.560104 1.535553 0.000000 16 C 5.442991 2.968750 2.521466 1.506525 2.487223 17 C 7.222801 4.777722 4.811394 3.917257 4.682764 18 C 6.666504 4.355853 4.256540 3.669038 4.359968 19 C 10.322522 8.890605 8.888696 8.909747 9.279052 20 C 7.368231 5.318357 5.261119 4.931520 5.496026 21 C 8.337129 6.338316 6.491782 6.137440 6.787710 22 C 9.206555 7.409452 7.553693 7.333974 7.903525 23 C 9.208456 7.602447 7.587382 7.528360 7.944215 24 C 8.340642 6.778375 6.569230 6.589514 6.881191 25 C 7.377688 5.593517 5.321766 5.230146 5.569863 26 C 3.219339 2.512548 1.526219 2.537823 3.002858 27 C 3.604901 3.567743 2.533096 3.629011 3.681802 28 C 4.237965 4.702605 3.806399 4.778686 4.684233 29 C 4.542669 5.064556 4.350990 5.133525 5.125201 30 C 4.237264 4.383669 3.849029 4.427284 4.657727 31 C 3.579756 3.108197 2.563006 3.124754 3.624037 32 H 3.131996 4.461758 5.201481 6.635509 7.615430 33 H 1.080493 2.855144 3.537634 4.813735 5.837799 34 H 4.369599 2.654078 1.924213 2.488423 3.077295 35 H 4.874224 2.749465 2.166147 1.092178 2.154677 36 H 8.147862 5.736396 5.870651 4.953938 5.682293 37 H 8.576543 6.487897 6.780988 6.303072 7.067069 38 H 10.034582 8.261900 8.510142 8.263332 8.883823 39 H 8.593063 7.241317 6.913887 7.064963 7.218747 40 H 6.844719 5.127753 4.618680 4.608833 4.791546 41 H 3.909344 3.807489 2.725243 3.870993 3.833132 42 H 5.366388 6.109131 5.433829 6.185181 6.093033 43 H 4.893294 5.066761 4.698286 5.101807 5.370628 44 H 2.734423 1.090429 2.190262 2.808929 4.227349 45 H 3.309131 1.090342 2.180463 2.760518 4.197812 46 H 6.020821 4.219872 2.780929 2.169251 1.092036 47 H 6.795538 4.715397 3.510839 2.171755 1.092375 48 H 5.801033 4.242447 2.825141 2.174152 1.092284 16 17 18 19 20 16 C 0.000000 17 C 2.431422 0.000000 18 C 2.226586 1.365974 0.000000 19 C 7.735023 6.613625 5.702279 0.000000 20 C 3.596530 2.537443 1.474633 4.227727 0.000000 21 C 4.716750 3.034926 2.503441 3.719673 1.400191 22 C 5.972757 4.411659 3.775358 2.453609 2.420826 23 C 6.316481 5.202634 4.266777 1.435510 2.792218 24 C 5.538486 4.938977 3.764680 2.453925 2.420895 25 C 4.155901 3.756289 2.486774 3.720285 1.399793 26 C 3.866737 6.244019 5.748820 10.258894 6.749597 27 C 4.882106 7.241386 6.555095 10.498550 7.364070 28 C 6.137760 8.535189 7.909115 11.834450 8.745599 29 C 6.585713 8.992025 8.551501 12.879863 9.539256 30 C 5.874248 8.214995 7.955541 12.694048 9.079871 31 C 4.527941 6.849355 6.598498 11.451300 7.747314 32 H 6.809202 8.018192 7.112573 8.881629 7.189358 33 H 5.699120 7.613187 7.193434 11.229063 8.047426 34 H 2.453364 4.196148 3.176001 7.072218 3.772544 35 H 2.120217 4.267658 4.329171 9.790071 5.698992 36 H 3.489847 1.079777 2.208710 6.611145 2.939908 37 H 4.822492 2.753912 2.729011 4.584890 2.161039 38 H 6.859388 5.077354 4.648579 2.675230 3.403673 39 H 6.180055 5.875292 4.633324 2.675722 3.403899 40 H 3.778730 4.022544 2.686421 4.593811 2.150870 41 H 4.903921 7.143727 6.283525 9.740652 6.905485 42 H 7.650878 10.059769 9.629310 13.898506 10.611133 43 H 6.517835 8.774119 8.655041 13.585704 9.854425 44 H 3.359147 5.101229 4.954030 9.788211 6.061084 45 H 2.578970 3.933106 3.509389 8.029831 4.423286 46 H 2.771617 4.804893 4.203167 8.593261 5.104439 47 H 2.696728 4.498544 4.416286 9.469917 5.612006 48 H 3.440215 5.715404 5.412902 10.251934 6.539546 21 22 23 24 25 21 C 0.000000 22 C 1.385591 0.000000 23 C 2.407644 1.399638 0.000000 24 C 2.789047 2.426505 1.399112 0.000000 25 C 2.414284 2.789069 2.407651 1.386112 0.000000 26 C 8.005881 9.042376 8.998057 7.904597 6.702448 27 C 8.678962 9.581207 9.337763 8.131768 7.056547 28 C 10.062166 10.964531 10.698318 9.472191 8.421372 29 C 10.818311 11.820327 11.680994 10.510368 9.378102 30 C 10.293685 11.396207 11.419470 10.342981 9.121147 31 C 8.937218 10.064162 10.147600 9.121744 7.867525 32 H 7.947042 8.378774 8.101577 7.352726 6.866414 33 H 9.045157 10.002038 10.062515 9.176744 8.130529 34 H 5.091880 5.978451 5.818444 4.709209 3.526867 35 H 6.792967 8.061076 8.385654 7.534749 6.162570 36 H 2.942947 4.262048 5.272133 5.280839 4.280704 37 H 1.084430 2.133486 3.385750 3.873239 3.401850 38 H 2.146921 1.083877 2.157422 3.408256 3.872920 39 H 3.873030 3.408356 2.156873 1.083990 2.147663 40 H 3.395583 3.872638 3.390852 2.142512 1.083586 41 H 8.239095 9.026437 8.651058 7.392301 6.418878 42 H 11.896295 12.887169 12.719829 11.529558 10.419214 43 H 11.021201 12.175883 12.282519 11.252399 9.997850 44 H 6.998555 8.150276 8.469989 7.717585 6.493905 45 H 5.341630 6.428952 6.724446 6.023824 4.851154 46 H 6.462970 7.450553 7.321586 6.162145 4.930359 47 H 6.816947 7.974955 8.118634 7.146519 5.829887 48 H 7.844826 8.947394 8.940005 7.826936 6.544547 26 27 28 29 30 26 C 0.000000 27 C 1.393722 0.000000 28 C 2.405751 1.385321 0.000000 29 C 2.825174 2.428904 1.384918 0.000000 30 C 2.442969 2.785966 2.380721 1.390427 0.000000 31 C 1.394909 2.379014 2.720531 2.394100 1.384285 32 H 5.564068 5.498103 6.277936 7.046381 7.099030 33 H 3.048732 3.539173 3.914714 3.899474 3.449139 34 H 3.196561 3.608959 4.993325 5.876788 5.634690 35 H 2.758212 4.040031 4.998581 5.055627 4.099263 36 H 7.297903 8.316710 9.605482 10.032038 9.210628 37 H 8.304494 9.118301 10.487115 11.128862 10.479889 38 H 10.013774 10.597439 11.981642 12.807291 12.337431 39 H 8.131622 8.174344 9.461730 10.592726 10.566978 40 H 5.897839 6.137071 7.480185 8.485878 8.319999 41 H 2.145951 1.081616 2.146060 3.402921 3.867476 42 H 3.908138 3.404841 2.147620 1.083147 2.162289 43 H 3.410061 3.868872 3.377296 2.162293 1.083401 44 H 2.751509 3.991364 4.926664 4.985921 4.057511 45 H 3.461436 4.469696 5.690576 6.121792 5.430690 46 H 3.330771 3.676673 4.768697 5.474070 5.246290 47 H 4.009911 4.742700 5.666308 5.989503 5.425026 48 H 2.668490 3.206036 3.956397 4.270105 3.874335 31 32 33 34 35 31 C 0.000000 32 H 6.405790 0.000000 33 H 2.987188 4.162758 0.000000 34 H 4.434557 5.020120 4.934918 0.000000 35 H 2.823509 7.125447 4.720635 3.490950 0.000000 36 H 7.847351 8.832721 8.543360 5.236413 5.212855 37 H 9.101259 8.405991 9.218306 5.622290 6.805511 38 H 10.990743 9.125247 10.834295 6.999214 8.927780 39 H 9.422209 7.399672 9.455461 4.995797 8.072470 40 H 7.124399 6.514008 7.557433 2.752117 5.624192 41 H 3.367017 5.158027 4.119973 3.169338 4.522564 42 H 3.386832 7.805764 4.661619 6.930185 6.062950 43 H 2.135521 7.892077 3.967188 6.556225 4.571876 44 H 2.820495 5.161154 2.697607 3.633264 2.563292 45 H 4.113431 4.604823 3.797363 2.539628 3.067863 46 H 4.257181 7.388027 6.177231 2.649325 3.061333 47 H 4.432269 8.585436 6.759135 3.890104 2.513311 48 H 3.075637 7.835333 5.640751 3.744709 2.474094 36 37 38 39 40 36 H 0.000000 37 H 2.337620 0.000000 38 H 4.727300 2.457606 0.000000 39 H 6.291101 4.957186 4.303169 0.000000 40 H 4.746715 4.297950 4.956497 2.472251 0.000000 41 H 8.219516 8.789953 10.064986 7.332378 5.454646 42 H 11.095892 12.211916 13.878642 11.571148 9.507286 43 H 9.720769 11.123687 13.085323 11.528810 9.238266 44 H 5.992233 7.002363 8.946663 8.241748 6.075898 45 H 4.839322 5.447260 7.241048 6.598300 4.560638 46 H 5.815339 6.899900 8.477424 6.383844 4.043306 47 H 5.389910 7.006685 8.908638 7.558119 5.159538 48 H 6.712792 8.125867 9.937762 8.088546 5.702498 41 42 43 44 45 41 H 0.000000 42 H 4.287884 0.000000 43 H 4.950466 2.518664 0.000000 44 H 4.474124 5.982801 4.537430 0.000000 45 H 4.539182 7.176971 6.086966 1.772132 0.000000 46 H 3.516817 6.433894 6.080712 4.762039 4.410788 47 H 4.911831 6.908932 6.005371 4.908162 4.851818 48 H 3.564803 5.171281 4.572223 4.424105 4.755634 46 47 48 46 H 0.000000 47 H 1.776003 0.000000 48 H 1.774572 1.771235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318427 0.0730091 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4988623655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4564111752 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000766 -0.000241 0.000205 Rot= 1.000000 0.000007 -0.000018 -0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2537 536. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 3661 3660. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99727956 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000038491 -0.000093765 -0.000019470 2 9 0.000030842 -0.000015111 -0.000015254 3 9 0.000042012 -0.000016948 -0.000015553 4 8 0.000057282 -0.000004672 0.000028584 5 7 0.000159344 0.000070948 -0.000046742 6 7 -0.000033458 -0.000058533 0.000061085 7 7 0.000048089 0.000080232 -0.000067014 8 7 0.000054079 -0.000052967 -0.000006780 9 7 0.000026217 -0.000064030 0.000080815 10 6 -0.000114660 -0.000047265 -0.000010585 11 6 -0.000005619 -0.000002071 -0.000014551 12 6 -0.000062343 -0.000001222 0.000043209 13 6 0.000034722 0.000010590 -0.000049624 14 6 -0.000120556 -0.000028516 -0.000014683 15 6 0.000019667 -0.000007834 -0.000009902 16 6 -0.000019725 0.000142522 0.000034032 17 6 0.000026151 0.000107046 0.000010829 18 6 -0.000028068 -0.000047526 -0.000038669 19 6 -0.000019688 0.000102890 -0.000149171 20 6 -0.000021357 -0.000001984 -0.000006591 21 6 -0.000036103 0.000026417 0.000040595 22 6 -0.000011482 -0.000005716 0.000067605 23 6 -0.000033391 -0.000026713 0.000030611 24 6 0.000078702 -0.000038624 -0.000027626 25 6 0.000038518 -0.000004895 -0.000016564 26 6 -0.000031529 0.000048737 0.000024978 27 6 -0.000003689 0.000024674 -0.000010577 28 6 -0.000005343 0.000004736 0.000018250 29 6 -0.000046748 0.000000060 0.000021713 30 6 -0.000010534 0.000016448 -0.000023720 31 6 0.000018010 0.000014499 0.000013932 32 1 -0.000008234 -0.000010913 -0.000003840 33 1 -0.000008941 -0.000007408 0.000022515 34 1 0.000018974 -0.000050983 0.000038142 35 1 0.000002187 -0.000046481 0.000025646 36 1 -0.000003983 0.000013166 0.000000232 37 1 0.000014755 -0.000015924 0.000001027 38 1 -0.000017403 0.000005295 -0.000010505 39 1 -0.000008512 -0.000000920 -0.000015575 40 1 0.000004866 -0.000010600 0.000011492 41 1 0.000005207 -0.000017663 -0.000011404 42 1 -0.000005366 0.000006274 -0.000007659 43 1 0.000013063 0.000000369 -0.000004247 44 1 0.000033874 -0.000021981 0.000033515 45 1 -0.000018636 0.000012472 -0.000015622 46 1 -0.000008972 -0.000017564 -0.000006428 47 1 0.000007980 0.000023512 -0.000000573 48 1 -0.000011710 0.000007943 0.000010123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159344 RMS 0.000041642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000106146 RMS 0.000026487 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -5.78D-06 DEPred=-6.21D-06 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 2.1213D-01 4.6614D-02 Trust test= 9.31D-01 RLast= 1.55D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00273 0.00297 0.00432 0.00756 0.00894 Eigenvalues --- 0.01087 0.01105 0.01291 0.01583 0.01601 Eigenvalues --- 0.01682 0.01797 0.01856 0.01992 0.02101 Eigenvalues --- 0.02107 0.02157 0.02163 0.02191 0.02191 Eigenvalues --- 0.02202 0.02209 0.02215 0.02219 0.02223 Eigenvalues --- 0.02241 0.02243 0.02253 0.02262 0.02272 Eigenvalues --- 0.02278 0.02376 0.02460 0.02507 0.02541 Eigenvalues --- 0.02898 0.03442 0.04423 0.04651 0.05093 Eigenvalues --- 0.05397 0.05573 0.05615 0.05691 0.05884 Eigenvalues --- 0.06917 0.08106 0.08404 0.09488 0.12677 Eigenvalues --- 0.15699 0.15931 0.15972 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16025 0.16039 0.16557 0.17354 Eigenvalues --- 0.18581 0.19250 0.20806 0.22020 0.22128 Eigenvalues --- 0.22422 0.22918 0.23151 0.23419 0.23613 Eigenvalues --- 0.23905 0.24088 0.24603 0.24954 0.24992 Eigenvalues --- 0.24999 0.25038 0.25237 0.25640 0.25878 Eigenvalues --- 0.26417 0.27924 0.28941 0.29527 0.30130 Eigenvalues --- 0.30772 0.32760 0.33440 0.34493 0.34559 Eigenvalues --- 0.34582 0.34633 0.34788 0.34976 0.35265 Eigenvalues --- 0.35403 0.35502 0.35504 0.35560 0.35567 Eigenvalues --- 0.35609 0.35804 0.35896 0.36039 0.36256 Eigenvalues --- 0.38670 0.39443 0.40118 0.41984 0.42595 Eigenvalues --- 0.43114 0.43473 0.44711 0.45855 0.46022 Eigenvalues --- 0.46802 0.46862 0.46988 0.47129 0.47549 Eigenvalues --- 0.47887 0.48143 0.48235 0.50352 0.52186 Eigenvalues --- 0.52824 0.53651 0.54022 0.56225 0.59782 Eigenvalues --- 0.64057 0.64918 1.28253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.21459468D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.61361 0.11414 0.15827 0.08535 0.02864 Iteration 1 RMS(Cart)= 0.00167631 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27548 0.00000 0.00001 -0.00005 -0.00005 3.27543 R2 3.24668 -0.00002 -0.00005 -0.00001 -0.00006 3.24662 R3 2.55995 -0.00004 -0.00009 0.00003 -0.00006 2.55989 R4 2.54133 0.00005 0.00017 -0.00008 0.00009 2.54142 R5 2.65385 0.00011 0.00026 -0.00009 0.00017 2.65402 R6 1.84098 0.00005 0.00006 0.00005 0.00011 1.84110 R7 2.55566 -0.00007 -0.00001 -0.00011 -0.00011 2.55555 R8 2.54017 0.00000 -0.00008 0.00008 0.00000 2.54017 R9 2.73545 0.00004 0.00012 0.00003 0.00015 2.73560 R10 2.49456 -0.00002 -0.00002 0.00001 -0.00001 2.49455 R11 2.56884 0.00006 0.00004 0.00005 0.00009 2.56893 R12 2.49724 -0.00001 0.00006 -0.00005 0.00001 2.49725 R13 2.46210 0.00005 -0.00001 0.00010 0.00009 2.46219 R14 2.60715 0.00000 0.00002 -0.00002 0.00000 2.60716 R15 2.19173 0.00009 0.00002 0.00004 0.00007 2.19180 R16 2.04250 -0.00001 -0.00001 -0.00001 -0.00002 2.04248 R17 2.04183 -0.00001 -0.00001 -0.00003 -0.00003 2.04180 R18 2.93571 0.00002 -0.00006 0.00018 0.00012 2.93583 R19 2.06061 -0.00005 -0.00002 -0.00010 -0.00012 2.06049 R20 2.06045 -0.00002 -0.00001 -0.00005 -0.00006 2.06039 R21 2.95481 0.00010 -0.00003 0.00033 0.00030 2.95512 R22 2.88414 0.00003 -0.00010 0.00019 0.00009 2.88423 R23 2.90177 0.00000 0.00000 0.00001 0.00002 2.90179 R24 2.84692 -0.00002 -0.00004 0.00002 -0.00002 2.84690 R25 2.06392 -0.00004 0.00000 -0.00010 -0.00010 2.06381 R26 2.06365 0.00000 0.00000 0.00001 0.00001 2.06366 R27 2.06429 -0.00002 0.00002 -0.00009 -0.00007 2.06422 R28 2.06412 -0.00001 -0.00003 0.00004 0.00000 2.06412 R29 2.58132 0.00001 0.00000 0.00002 0.00002 2.58133 R30 2.04048 0.00000 -0.00001 0.00001 0.00001 2.04049 R31 2.78665 0.00003 0.00002 0.00003 0.00006 2.78671 R32 2.71272 -0.00005 0.00001 -0.00014 -0.00013 2.71259 R33 2.64598 0.00005 -0.00002 0.00015 0.00013 2.64610 R34 2.64523 0.00007 -0.00004 0.00020 0.00016 2.64538 R35 2.61839 0.00001 0.00007 -0.00008 -0.00002 2.61837 R36 2.04928 -0.00002 -0.00001 -0.00003 -0.00005 2.04923 R37 2.64493 0.00005 -0.00006 0.00019 0.00013 2.64506 R38 2.04823 -0.00001 -0.00002 0.00001 -0.00001 2.04822 R39 2.64394 0.00003 -0.00001 0.00009 0.00008 2.64402 R40 2.61937 0.00000 0.00006 -0.00008 -0.00003 2.61935 R41 2.04844 0.00000 -0.00003 0.00004 0.00001 2.04845 R42 2.04768 -0.00001 -0.00001 -0.00002 -0.00002 2.04766 R43 2.63375 0.00002 0.00002 0.00001 0.00003 2.63378 R44 2.63600 -0.00001 -0.00001 0.00000 -0.00001 2.63599 R45 2.61788 0.00000 -0.00006 0.00007 0.00001 2.61789 R46 2.04396 0.00001 0.00001 0.00002 0.00002 2.04398 R47 2.61712 0.00003 -0.00002 0.00007 0.00005 2.61716 R48 2.62753 -0.00003 0.00000 -0.00005 -0.00004 2.62748 R49 2.04685 0.00001 0.00000 0.00002 0.00002 2.04687 R50 2.61592 0.00001 0.00003 -0.00002 0.00002 2.61593 R51 2.04733 -0.00001 -0.00001 -0.00001 -0.00002 2.04731 A1 1.56336 -0.00002 -0.00006 0.00004 -0.00002 1.56334 A2 1.86036 0.00007 0.00019 -0.00008 0.00011 1.86047 A3 1.91262 0.00008 0.00015 0.00007 0.00022 1.91283 A4 2.11301 -0.00006 -0.00016 0.00005 -0.00011 2.11290 A5 2.25565 -0.00002 -0.00002 -0.00006 -0.00008 2.25557 A6 1.78859 -0.00008 -0.00024 -0.00005 -0.00028 1.78830 A7 1.78593 -0.00008 -0.00021 -0.00002 -0.00023 1.78570 A8 1.95778 -0.00003 -0.00001 -0.00010 -0.00011 1.95767 A9 2.00871 0.00009 0.00027 0.00004 0.00030 2.00901 A10 2.12290 -0.00005 -0.00012 -0.00009 -0.00020 2.12269 A11 2.15156 -0.00004 -0.00015 0.00005 -0.00010 2.15146 A12 1.92892 0.00000 0.00004 -0.00004 0.00000 1.92892 A13 2.14453 -0.00002 0.00002 -0.00010 -0.00008 2.14446 A14 2.20970 0.00002 -0.00006 0.00014 0.00008 2.20978 A15 1.95457 -0.00006 0.00002 -0.00015 -0.00013 1.95444 A16 1.90086 0.00000 -0.00018 0.00013 -0.00005 1.90081 A17 1.85999 0.00004 -0.00004 0.00027 0.00023 1.86022 A18 1.93121 0.00003 0.00016 -0.00002 0.00014 1.93135 A19 1.91782 0.00001 -0.00003 0.00004 0.00000 1.91783 A20 1.89726 -0.00002 0.00006 -0.00026 -0.00019 1.89706 A21 1.91364 0.00000 -0.00014 0.00005 -0.00008 1.91356 A22 1.92944 0.00000 0.00014 -0.00010 0.00004 1.92948 A23 1.86946 0.00001 -0.00001 0.00013 0.00012 1.86958 A24 1.91501 0.00000 -0.00012 0.00013 0.00001 1.91503 A25 1.90828 -0.00004 0.00004 -0.00022 -0.00018 1.90810 A26 1.92743 0.00003 0.00009 0.00000 0.00009 1.92752 A27 1.94411 0.00001 0.00024 -0.00024 0.00000 1.94410 A28 1.92708 -0.00005 0.00010 -0.00039 -0.00029 1.92679 A29 1.88464 0.00003 -0.00013 0.00043 0.00030 1.88494 A30 1.91442 0.00005 -0.00012 0.00039 0.00026 1.91468 A31 1.90236 -0.00002 0.00001 -0.00012 -0.00011 1.90225 A32 1.89005 -0.00001 -0.00010 -0.00005 -0.00016 1.88990 A33 1.92244 0.00004 0.00018 0.00002 0.00020 1.92264 A34 1.92555 -0.00002 -0.00008 -0.00006 -0.00015 1.92540 A35 1.92896 -0.00002 -0.00002 -0.00005 -0.00007 1.92888 A36 1.89869 -0.00001 -0.00005 0.00005 0.00000 1.89869 A37 1.89656 0.00000 0.00005 0.00003 0.00008 1.89664 A38 1.89090 0.00001 -0.00008 0.00002 -0.00005 1.89085 A39 1.98469 0.00002 0.00005 0.00002 0.00007 1.98476 A40 2.14620 0.00000 -0.00026 0.00040 0.00014 2.14634 A41 2.15220 -0.00002 0.00020 -0.00042 -0.00022 2.15199 A42 1.92588 0.00002 0.00010 -0.00007 0.00003 1.92591 A43 2.10992 -0.00002 -0.00005 -0.00005 -0.00010 2.10981 A44 2.24719 0.00000 -0.00005 0.00010 0.00005 2.24725 A45 1.99295 0.00000 -0.00007 0.00011 0.00004 1.99299 A46 2.08176 0.00001 0.00007 -0.00007 -0.00001 2.08175 A47 2.20842 -0.00001 0.00001 -0.00003 -0.00002 2.20840 A48 2.11334 -0.00001 -0.00001 -0.00003 -0.00004 2.11329 A49 2.09046 0.00000 0.00004 -0.00006 -0.00002 2.09044 A50 2.07939 0.00001 -0.00003 0.00009 0.00006 2.07945 A51 2.10631 -0.00001 0.00002 -0.00006 -0.00004 2.10627 A52 2.10017 0.00001 -0.00002 0.00012 0.00011 2.10027 A53 2.07656 0.00000 0.00000 -0.00006 -0.00006 2.07649 A54 2.08803 -0.00002 -0.00001 -0.00009 -0.00010 2.08793 A55 2.09933 -0.00001 -0.00002 -0.00008 -0.00010 2.09923 A56 2.09579 0.00003 0.00002 0.00017 0.00020 2.09598 A57 2.09190 0.00000 0.00001 -0.00008 -0.00007 2.09184 A58 2.09299 -0.00004 -0.00003 -0.00011 -0.00014 2.09285 A59 2.09828 0.00005 0.00002 0.00019 0.00021 2.09849 A60 2.08805 -0.00004 -0.00003 -0.00013 -0.00016 2.08789 A61 2.09551 0.00003 0.00003 0.00016 0.00019 2.09571 A62 2.09962 0.00000 0.00000 -0.00003 -0.00003 2.09959 A63 2.10626 0.00001 0.00004 -0.00001 0.00003 2.10629 A64 2.08523 0.00001 -0.00001 0.00009 0.00008 2.08531 A65 2.09168 -0.00002 -0.00003 -0.00008 -0.00011 2.09157 A66 2.09919 0.00001 -0.00004 0.00007 0.00004 2.09923 A67 2.13974 0.00002 0.00003 0.00001 0.00004 2.13978 A68 2.04384 -0.00002 0.00000 -0.00007 -0.00008 2.04377 A69 2.09299 0.00001 -0.00002 0.00005 0.00004 2.09303 A70 2.08877 0.00001 0.00009 -0.00005 0.00003 2.08880 A71 2.10141 -0.00002 -0.00007 0.00000 -0.00007 2.10134 A72 2.06896 -0.00001 -0.00006 0.00002 -0.00005 2.06891 A73 2.07595 0.00002 0.00000 0.00007 0.00007 2.07602 A74 2.13827 -0.00001 0.00006 -0.00009 -0.00002 2.13825 A75 2.06199 0.00001 -0.00005 0.00007 0.00002 2.06201 A76 2.10249 0.00000 0.00009 -0.00006 0.00003 2.10253 A77 2.11870 -0.00001 -0.00004 -0.00001 -0.00005 2.11865 A78 2.08167 -0.00001 0.00002 -0.00006 -0.00004 2.08163 A79 2.11835 -0.00001 -0.00006 0.00001 -0.00005 2.11831 A80 2.08316 0.00002 0.00003 0.00005 0.00009 2.08324 A81 2.08384 -0.00002 0.00001 -0.00008 -0.00007 2.08377 A82 2.05169 0.00000 0.00001 -0.00002 -0.00001 2.05168 A83 2.14760 0.00002 -0.00002 0.00010 0.00008 2.14768 A84 3.14241 -0.00008 -0.00059 -0.00048 -0.00106 3.14135 A85 3.14097 0.00006 0.00037 0.00200 0.00237 3.14334 D1 -0.00085 0.00005 0.00059 0.00071 0.00131 0.00046 D2 3.12672 0.00004 -0.00028 0.00109 0.00081 3.12753 D3 0.00927 -0.00006 -0.00063 -0.00074 -0.00137 0.00790 D4 -3.11271 -0.00002 -0.00037 -0.00012 -0.00049 -3.11320 D5 1.26241 0.00002 -0.00013 0.00147 0.00134 1.26375 D6 -0.85110 0.00002 0.00001 0.00134 0.00135 -0.84974 D7 -2.95188 -0.00002 -0.00017 0.00131 0.00115 -2.95073 D8 0.00525 0.00000 0.00003 -0.00012 -0.00008 0.00517 D9 3.08641 0.00000 -0.00051 0.00082 0.00031 3.08672 D10 -0.00627 0.00000 -0.00006 0.00016 0.00011 -0.00616 D11 -3.14057 0.00001 0.00023 0.00009 0.00032 -3.14025 D12 -3.08102 0.00000 0.00055 -0.00087 -0.00033 -3.08135 D13 0.06786 0.00001 0.00084 -0.00095 -0.00011 0.06775 D14 -1.58397 0.00000 -0.00030 0.00088 0.00058 -1.58339 D15 2.55754 0.00000 -0.00039 0.00092 0.00053 2.55807 D16 0.51368 0.00000 -0.00035 0.00101 0.00066 0.51434 D17 1.48409 0.00000 -0.00095 0.00202 0.00107 1.48516 D18 -0.65758 0.00000 -0.00104 0.00206 0.00101 -0.65657 D19 -2.70144 0.00001 -0.00100 0.00215 0.00114 -2.70030 D20 -0.00273 0.00000 0.00000 0.00004 0.00003 -0.00270 D21 3.13183 0.00000 0.00002 0.00012 0.00014 3.13198 D22 -0.00085 0.00000 -0.00003 0.00006 0.00003 -0.00082 D23 -3.13528 0.00000 -0.00005 -0.00003 -0.00008 -3.13537 D24 0.00423 0.00000 0.00005 -0.00013 -0.00008 0.00415 D25 3.13819 -0.00001 -0.00025 -0.00005 -0.00031 3.13789 D26 -0.00784 -0.00004 -0.00038 -0.00047 -0.00086 -0.00869 D27 -3.13535 -0.00002 0.00049 -0.00086 -0.00036 -3.13571 D28 0.01542 -0.00001 -0.00012 -0.00012 -0.00024 0.01518 D29 -3.13650 0.00001 0.00007 0.00024 0.00031 -3.13619 D30 0.94971 0.00002 0.00045 0.00145 0.00191 0.95162 D31 3.07190 0.00001 0.00047 0.00144 0.00191 3.07381 D32 -1.09499 0.00003 0.00053 0.00139 0.00191 -1.09307 D33 3.07406 0.00000 0.00035 0.00150 0.00185 3.07591 D34 -1.08693 0.00000 0.00037 0.00149 0.00185 -1.08508 D35 1.02936 0.00001 0.00042 0.00143 0.00186 1.03122 D36 -1.11388 0.00000 0.00051 0.00119 0.00170 -1.11218 D37 1.00832 0.00000 0.00053 0.00118 0.00170 1.01002 D38 3.12461 0.00001 0.00058 0.00112 0.00171 3.12632 D39 -1.04259 -0.00002 -0.00018 0.00020 0.00002 -1.04257 D40 1.08897 0.00001 -0.00010 0.00025 0.00015 1.08912 D41 -3.13086 -0.00001 -0.00024 0.00022 -0.00002 -3.13088 D42 3.12790 -0.00002 -0.00002 0.00011 0.00010 3.12799 D43 -1.02373 0.00001 0.00006 0.00017 0.00023 -1.02350 D44 1.03964 -0.00002 -0.00009 0.00013 0.00005 1.03968 D45 1.02316 0.00001 -0.00005 0.00030 0.00026 1.02342 D46 -3.12846 0.00004 0.00003 0.00035 0.00039 -3.12807 D47 -1.06510 0.00002 -0.00011 0.00032 0.00021 -1.06489 D48 -0.02913 0.00002 0.00052 -0.00002 0.00050 -0.02863 D49 -3.13885 0.00002 0.00074 -0.00038 0.00036 -3.13849 D50 2.04323 0.00000 0.00037 0.00000 0.00037 2.04360 D51 -1.06649 0.00001 0.00059 -0.00036 0.00023 -1.06625 D52 -2.13120 0.00000 0.00031 0.00002 0.00032 -2.13087 D53 1.04227 0.00000 0.00052 -0.00034 0.00018 1.04245 D54 1.00622 -0.00001 0.00024 0.00013 0.00037 1.00659 D55 3.10262 -0.00001 0.00024 0.00016 0.00040 3.10301 D56 -1.08970 -0.00003 0.00008 0.00011 0.00019 -1.08951 D57 -1.13264 0.00001 0.00004 0.00052 0.00056 -1.13208 D58 0.96375 0.00002 0.00004 0.00055 0.00059 0.96434 D59 3.05463 0.00000 -0.00013 0.00051 0.00038 3.05501 D60 3.08395 0.00001 0.00023 0.00044 0.00066 3.08461 D61 -1.10284 0.00002 0.00023 0.00046 0.00069 -1.10215 D62 0.98803 0.00000 0.00007 0.00042 0.00049 0.98851 D63 2.37233 0.00001 0.00180 -0.00199 -0.00018 2.37215 D64 -0.78463 -0.00001 0.00085 -0.00157 -0.00072 -0.78535 D65 -1.76192 0.00001 0.00209 -0.00229 -0.00021 -1.76212 D66 1.36431 -0.00001 0.00113 -0.00188 -0.00075 1.36356 D67 0.31229 0.00001 0.00196 -0.00225 -0.00028 0.31200 D68 -2.84467 -0.00001 0.00101 -0.00183 -0.00082 -2.84550 D69 -0.01575 0.00005 0.00056 0.00065 0.00121 -0.01454 D70 3.13706 0.00003 0.00035 0.00026 0.00061 3.13767 D71 3.10425 0.00001 0.00028 -0.00004 0.00024 3.10450 D72 -0.02612 -0.00001 0.00007 -0.00043 -0.00036 -0.02648 D73 2.83045 -0.00001 -0.00051 0.00068 0.00017 2.83061 D74 -0.30899 0.00000 -0.00052 0.00078 0.00027 -0.30872 D75 -0.32288 0.00001 -0.00029 0.00109 0.00080 -0.32208 D76 2.82087 0.00001 -0.00030 0.00120 0.00089 2.82177 D77 3.13242 0.00000 0.00006 0.00005 0.00011 3.13253 D78 -0.02792 0.00001 0.00009 0.00019 0.00027 -0.02764 D79 -0.01132 0.00000 0.00007 -0.00005 0.00002 -0.01131 D80 3.11153 0.00000 0.00009 0.00008 0.00018 3.11170 D81 -3.13607 0.00000 -0.00004 -0.00010 -0.00014 -3.13620 D82 -0.00090 0.00000 -0.00008 -0.00011 -0.00019 -0.00109 D83 0.00764 0.00000 -0.00005 0.00000 -0.00004 0.00760 D84 -3.14038 0.00000 -0.00009 0.00000 -0.00009 -3.14047 D85 0.00729 0.00000 -0.00002 0.00009 0.00006 0.00735 D86 3.13915 0.00000 -0.00004 0.00010 0.00006 3.13922 D87 -3.11581 0.00000 -0.00005 -0.00005 -0.00010 -3.11591 D88 0.01606 0.00000 -0.00006 -0.00003 -0.00010 0.01596 D89 3.13811 -0.00001 -0.00010 -0.00007 -0.00017 3.13794 D90 0.00051 0.00000 -0.00004 -0.00008 -0.00012 0.00039 D91 0.00623 0.00000 -0.00008 -0.00009 -0.00017 0.00606 D92 -3.13138 0.00000 -0.00003 -0.00009 -0.00012 -3.13150 D93 3.14145 0.00001 0.00012 0.00002 0.00015 -3.14159 D94 0.00301 0.00000 0.00011 0.00004 0.00015 0.00316 D95 -0.00413 0.00000 0.00006 0.00003 0.00009 -0.00403 D96 3.14061 0.00000 0.00005 0.00005 0.00010 3.14071 D97 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 D98 -3.13515 0.00000 0.00002 0.00001 0.00004 -3.13511 D99 3.13843 0.00000 -0.00001 -0.00001 -0.00002 3.13841 D100 0.00329 0.00000 0.00003 0.00000 0.00003 0.00332 D101 -3.10969 0.00000 0.00009 -0.00016 -0.00007 -3.10977 D102 0.02684 0.00001 0.00022 -0.00004 0.00018 0.02702 D103 0.00174 0.00000 -0.00011 0.00017 0.00006 0.00180 D104 3.13826 0.00000 0.00002 0.00030 0.00031 3.13858 D105 -0.02207 0.00000 -0.00022 0.00030 0.00008 -0.02199 D106 3.10868 0.00000 -0.00001 0.00011 0.00009 3.10878 D107 -3.13274 0.00000 -0.00001 -0.00004 -0.00006 -3.13280 D108 -0.00199 0.00000 0.00020 -0.00024 -0.00004 -0.00203 D109 3.13919 0.00000 0.00004 -0.00004 -0.00001 3.13918 D110 -0.00031 0.00000 -0.00005 -0.00002 -0.00007 -0.00038 D111 0.00270 -0.00001 -0.00009 -0.00017 -0.00026 0.00243 D112 -3.13680 -0.00001 -0.00018 -0.00015 -0.00033 -3.13713 D113 -3.14047 0.00000 0.00005 -0.00005 0.00000 -3.14047 D114 0.00065 0.00000 -0.00002 0.00000 -0.00002 0.00063 D115 -0.00098 0.00000 0.00014 -0.00007 0.00007 -0.00091 D116 3.14014 0.00000 0.00007 -0.00002 0.00005 3.14019 D117 0.00076 0.00000 -0.00006 0.00001 -0.00005 0.00071 D118 3.14126 0.00000 -0.00008 0.00003 -0.00005 3.14121 D119 -3.14035 0.00000 0.00002 -0.00005 -0.00003 -3.14038 D120 0.00015 0.00000 0.00000 -0.00003 -0.00003 0.00012 D121 3.13168 0.00000 0.00009 -0.00004 0.00005 3.13173 D122 0.00074 0.00000 -0.00011 0.00015 0.00004 0.00078 D123 -0.00884 0.00000 0.00011 -0.00006 0.00005 -0.00878 D124 -3.13978 0.00000 -0.00009 0.00013 0.00004 -3.13974 Item Value Threshold Converged? Maximum Force 0.000106 0.000002 NO RMS Force 0.000026 0.000001 NO Maximum Displacement 0.010077 0.000006 NO RMS Displacement 0.001676 0.000004 NO Predicted change in Energy=-6.962259D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994210 7.923791 6.675841 2 9 0 -2.007020 10.813451 2.836073 3 9 0 2.410889 9.469056 -0.000747 4 8 0 1.072258 8.392852 4.470605 5 7 0 1.118090 11.168117 5.085546 6 7 0 2.151439 10.904182 5.917017 7 7 0 2.702481 12.547503 4.464669 8 7 0 -0.511596 7.358759 6.485906 9 7 0 3.790851 4.285631 11.979132 10 6 0 3.072407 11.755976 5.506135 11 6 0 1.466782 12.143092 4.228390 12 6 0 -0.104823 10.395787 5.145452 13 6 0 -0.064976 9.168888 4.193232 14 6 0 -1.365926 8.319753 4.371863 15 6 0 -1.375204 7.105035 3.432540 16 6 0 -1.500029 7.858655 5.799797 17 6 0 -2.210115 7.232440 8.039248 18 6 0 -0.891281 7.006281 7.764588 19 6 0 2.999254 4.748191 11.268736 20 6 0 0.109827 6.429394 8.680891 21 6 0 -0.108369 6.399201 10.063715 22 6 0 0.833249 5.845473 10.916110 23 6 0 2.018475 5.318931 10.389637 24 6 0 2.252367 5.351444 9.010554 25 6 0 1.301285 5.903956 8.167083 26 6 0 0.061965 9.652586 2.751214 27 6 0 1.187187 9.325276 1.996729 28 6 0 1.312429 9.799670 0.701199 29 6 0 0.352391 10.600837 0.105779 30 6 0 -0.775879 10.933506 0.847102 31 6 0 -0.899542 10.458462 2.141439 32 1 0 4.043025 11.812490 5.978264 33 1 0 0.798575 12.522898 3.469001 34 1 0 0.904027 7.946276 5.319996 35 1 0 -2.220384 8.957790 4.136182 36 1 0 -2.758694 7.017372 8.944086 37 1 0 -1.011942 6.825757 10.485072 38 1 0 0.658608 5.827534 11.985668 39 1 0 3.171523 4.943663 8.605696 40 1 0 1.476230 5.925463 7.097942 41 1 0 1.960303 8.704883 2.429541 42 1 0 0.484890 10.954496 -0.909406 43 1 0 -1.559023 11.557205 0.433072 44 1 0 -0.945475 11.045600 4.900615 45 1 0 -0.211077 10.060839 6.177583 46 1 0 -0.495902 6.483067 3.612935 47 1 0 -2.271707 6.503593 3.599138 48 1 0 -1.366999 7.427905 2.389097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905965 0.000000 3 F 8.728102 5.419674 0.000000 4 O 4.649650 4.244166 4.789900 0.000000 5 N 5.474093 3.866811 5.516205 2.842947 0.000000 6 N 5.994684 5.176217 6.094821 3.092494 1.352337 7 N 7.662916 5.276235 5.431556 4.463047 2.190546 8 N 2.553176 5.243326 7.420980 2.763943 4.373568 9 N 9.348698 12.642123 13.125917 8.979866 10.101177 10 C 7.270329 5.815338 5.999447 4.047656 2.083705 11 C 6.610065 3.971623 5.091897 3.778706 1.344202 12 C 4.098952 3.020932 5.802672 2.419233 1.447618 13 C 4.036585 2.884095 4.879495 1.404446 2.488531 14 C 2.848931 2.998029 5.891091 2.441278 3.846148 15 C 3.716253 3.808847 5.631213 2.954001 5.045550 16 C 1.733284 4.215628 7.178787 2.944279 4.279864 17 C 1.718037 6.319645 9.539269 4.985553 5.940611 18 C 2.539587 6.326901 8.790337 4.077792 5.341883 19 C 8.191504 11.530827 12.232498 7.950564 9.109669 20 C 3.986038 7.606767 9.481840 4.744255 6.033125 21 C 4.704268 8.679244 10.819615 6.054040 7.002065 22 C 6.078546 9.901259 11.610214 6.934753 7.899819 23 C 6.760517 10.171071 11.195428 6.736413 7.947141 24 C 6.292410 9.279015 9.908754 5.590524 7.108161 25 C 4.975421 7.966661 8.980791 4.462175 6.102526 26 C 5.266083 2.373922 3.622764 2.358798 2.976801 27 C 6.429800 3.622447 2.346920 2.646259 3.597447 28 C 7.600158 4.074823 1.344860 4.030538 4.597055 29 C 7.844235 3.614765 2.351529 4.944199 5.070126 30 C 6.924852 2.342248 3.608179 4.795864 4.648287 31 C 5.601160 1.354637 4.065322 3.685072 3.638986 32 H 8.070394 6.890173 6.626019 4.774141 3.125285 33 H 6.769108 3.345769 4.895372 4.258567 2.133246 34 H 4.127357 4.781711 5.735835 0.974268 3.237445 35 H 2.849180 2.275804 6.230912 3.357452 4.114881 36 H 2.453976 7.230702 10.618163 6.048154 6.866328 37 H 4.432303 8.683264 11.342628 6.555417 7.249000 38 H 6.777288 10.755465 12.649321 7.951612 8.737541 39 H 7.114897 9.724210 9.753390 5.779515 7.439883 40 H 4.914908 7.361316 7.988869 3.626858 5.627025 41 H 6.571786 4.511206 2.587139 2.247650 3.719034 42 H 8.878360 4.500902 2.596472 5.987615 6.032083 43 H 7.364348 2.555051 4.506525 5.765279 5.381806 44 H 4.134541 2.333046 6.146058 3.360540 2.075455 45 H 3.544159 3.867496 6.737706 2.709779 2.045799 46 H 4.206973 4.651797 5.515820 2.615722 5.169453 47 H 3.464834 4.384884 6.609074 3.938382 5.954655 48 H 4.611929 3.474383 4.914274 3.348697 5.237909 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.470505 6.429523 0.000000 9 N 9.123712 11.220973 7.624349 0.000000 10 C 1.320060 1.359417 5.756783 9.910696 0.000000 11 C 2.203432 1.321487 5.648027 11.278962 2.088187 12 C 2.438133 3.601986 3.344521 9.960394 3.474909 13 C 3.300784 4.375790 2.955062 9.966636 4.273162 14 C 4.630187 5.868085 2.474383 10.036784 5.726517 15 C 5.748335 6.878464 3.183274 10.376965 6.761087 16 C 4.756279 6.436532 1.302935 8.885048 6.015190 17 C 6.083478 8.072244 2.305167 7.760023 7.401627 18 C 5.278759 7.383071 1.379648 6.861973 6.585669 19 C 8.200970 10.354356 6.482021 1.159849 9.073146 20 C 5.641889 7.869539 2.463300 5.387397 6.872294 21 C 6.526613 8.777916 3.726132 4.831140 7.719061 22 C 7.233193 9.488536 4.870867 3.508637 8.319597 23 C 7.156608 9.371519 5.079495 2.595288 8.148307 24 C 6.357127 8.523552 4.247665 3.509322 7.346526 25 C 5.548678 7.733560 2.868684 4.832042 6.668107 26 C 3.994334 4.276541 4.420242 11.307664 4.590926 27 C 4.334903 4.332388 5.187077 11.481527 4.666721 28 C 5.397096 4.862770 6.538192 12.796053 5.478327 29 C 6.090901 5.320935 7.208575 13.880970 6.156028 30 C 5.854408 5.271695 6.681675 13.746686 6.098554 31 C 4.874643 4.768234 5.350987 12.525328 5.364802 32 H 2.099255 2.151342 6.390462 9.629518 1.080832 33 H 3.231604 2.148678 6.122630 12.215916 3.147761 34 H 3.265223 5.013713 1.925750 8.128847 4.387520 35 H 5.106139 6.101520 3.316333 10.930502 6.141681 36 H 6.955562 8.970616 3.347931 7.718190 8.262905 37 H 6.892579 9.098383 4.065436 5.634827 8.110411 38 H 8.051672 10.290813 5.827642 3.491197 9.108084 39 H 6.617957 8.671014 4.887899 3.492369 7.484965 40 H 5.161214 7.231129 2.525941 5.645577 6.251120 41 H 4.127463 4.411157 4.937250 10.680608 4.473408 42 H 7.027088 6.027940 8.283293 14.883465 6.963963 43 H 6.653392 5.949360 7.440488 14.656345 6.872090 44 H 3.262507 3.969049 4.036607 10.873609 4.124884 45 H 2.522024 4.195998 2.736167 9.111883 3.755742 46 H 5.644773 6.908870 3.003505 9.653923 6.642334 47 H 6.655972 7.875312 3.487510 10.578197 7.731993 48 H 6.075370 6.861410 4.185730 11.333405 6.939484 11 12 13 14 15 11 C 0.000000 12 C 2.522701 0.000000 13 C 3.345656 1.553574 0.000000 14 C 4.760540 2.549262 1.563781 0.000000 15 C 5.838860 3.921350 2.560242 1.535563 0.000000 16 C 5.443132 2.968468 2.521336 1.506516 2.487455 17 C 7.221961 4.776304 4.810747 3.917221 4.683488 18 C 6.667232 4.355128 4.256082 3.668935 4.360111 19 C 10.324704 8.889614 8.887904 8.909418 9.278824 20 C 7.369698 5.317676 5.260653 4.931433 5.496089 21 C 8.338129 6.337351 6.491195 6.137357 6.787897 22 C 9.207984 7.408497 7.553077 7.333867 7.903643 23 C 9.210565 7.601601 7.586723 7.528128 7.944081 24 C 8.343424 6.777961 6.568832 6.589413 6.881032 25 C 7.380211 5.593205 5.321461 5.230085 5.569747 26 C 3.218413 2.512477 1.526268 2.538074 3.003278 27 C 3.605353 3.567876 2.533179 3.629150 3.681966 28 C 4.237515 4.702695 3.806498 4.778861 4.684513 29 C 4.540522 5.064523 4.351085 5.133754 5.125676 30 C 4.233880 4.383523 3.849136 4.427618 4.658420 31 C 3.576707 3.107990 2.563076 3.125121 3.624731 32 H 3.131834 4.461531 5.201023 6.635999 7.615645 33 H 1.080474 2.855034 3.538307 4.813175 5.837798 34 H 4.372821 2.654873 1.924408 2.488199 3.076536 35 H 4.873381 2.749920 2.166472 1.092124 2.154563 36 H 8.146499 5.734661 5.869902 4.953910 5.683209 37 H 8.576957 6.486873 6.780432 6.303067 7.067401 38 H 10.035675 8.260770 8.509423 8.263167 8.883940 39 H 8.596437 7.241089 6.913558 7.064826 7.218434 40 H 6.847870 5.127937 4.618707 4.608903 4.791371 41 H 3.911612 3.807897 2.725374 3.871013 3.832901 42 H 5.364124 6.109110 5.433936 6.185401 6.093504 43 H 4.889090 5.066569 4.698408 5.102201 5.371445 44 H 2.734111 1.090367 2.190369 2.808308 4.227051 45 H 3.309131 1.090310 2.180498 2.761464 4.198479 46 H 6.022192 4.220299 2.781380 2.169408 1.092044 47 H 6.795308 4.715469 3.510898 2.171631 1.092339 48 H 5.800543 4.242511 2.825099 2.174110 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431359 0.000000 18 C 2.226548 1.365983 0.000000 19 C 7.734845 6.613518 5.702131 0.000000 20 C 3.596544 2.537464 1.474662 4.227549 0.000000 21 C 4.716748 3.034813 2.503494 3.719574 1.400258 22 C 5.972750 4.411584 3.775390 2.453559 2.420848 23 C 6.316383 5.202578 4.266698 1.435440 2.792110 24 C 5.538551 4.939163 3.764763 2.453801 2.420977 25 C 4.155990 3.756480 2.486860 3.720100 1.399877 26 C 3.866765 6.243617 5.748524 10.258116 6.749247 27 C 4.882155 7.241109 6.554843 10.497781 7.363753 28 C 6.137847 8.534984 7.908908 11.833667 8.745313 29 C 6.585808 8.991800 8.551310 12.879090 9.538990 30 C 5.874376 8.214736 7.955377 12.693314 9.079635 31 C 4.528042 6.849013 6.598290 11.450562 7.747042 32 H 6.811028 8.020367 7.116037 8.887232 7.193884 33 H 5.698364 7.611066 7.193104 11.230536 8.047917 34 H 2.453033 4.195447 3.175335 7.071438 3.771910 35 H 2.120053 4.267419 4.328999 9.789723 5.698865 36 H 3.489777 1.079780 2.208748 6.611138 2.939967 37 H 4.822542 2.753737 2.729136 4.584769 2.161143 38 H 6.859312 5.077161 4.648561 2.675369 3.403666 39 H 6.180100 5.875490 4.633382 2.675756 3.403972 40 H 3.778959 4.022858 2.686577 4.593593 2.150984 41 H 4.903940 7.143479 6.283272 9.739929 6.905179 42 H 7.650983 10.059580 9.629144 13.897748 10.610892 43 H 6.518013 8.773906 8.654936 13.584999 9.854240 44 H 3.357480 5.098090 4.951906 9.786277 6.059168 45 H 2.579482 3.932148 3.508787 8.028094 4.422321 46 H 2.771801 4.805448 4.203130 8.592858 5.104309 47 H 2.697143 4.499954 4.416927 9.470333 5.612613 48 H 3.440366 5.716052 5.412945 10.251489 6.539474 21 22 23 24 25 21 C 0.000000 22 C 1.385582 0.000000 23 C 2.407629 1.399708 0.000000 24 C 2.789268 2.426747 1.399153 0.000000 25 C 2.414458 2.789198 2.407563 1.386099 0.000000 26 C 8.005385 9.041820 8.997444 7.904241 6.702222 27 C 8.678516 9.580691 9.337170 8.131402 7.056325 28 C 10.061737 10.964018 10.697726 9.471831 8.421172 29 C 10.817880 11.819812 11.680415 10.510045 9.377937 30 C 10.293272 11.395714 11.418925 10.342710 9.121026 31 C 8.936779 10.063652 10.147038 9.121454 7.867373 32 H 7.951646 8.383930 8.107116 7.358421 6.871597 33 H 9.045024 10.002431 10.063821 9.178893 8.132348 34 H 5.091292 5.977865 5.817748 4.708651 3.526300 35 H 6.792837 8.060931 8.385400 7.534636 6.162485 36 H 2.942775 4.261957 5.272159 5.281142 4.280988 37 H 1.084406 2.133420 3.385714 3.873437 3.402031 38 H 2.146849 1.083871 2.157599 3.408524 3.873044 39 H 3.873254 3.408635 2.157032 1.083994 2.147634 40 H 3.395761 3.872755 3.390747 2.142422 1.083573 41 H 8.238701 9.025981 8.650502 7.391928 6.418636 42 H 11.895883 12.886671 12.719270 11.529257 10.419074 43 H 11.020830 12.175423 12.282009 11.252172 9.997776 44 H 6.996240 8.148089 8.468123 7.716295 6.492631 45 H 5.340426 6.427562 6.722945 6.022680 4.850260 46 H 6.462954 7.450472 7.321270 6.161805 4.930062 47 H 6.817747 7.975710 8.119110 7.146895 5.830262 48 H 7.844880 8.947353 8.939678 7.826570 6.544255 26 27 28 29 30 26 C 0.000000 27 C 1.393738 0.000000 28 C 2.405796 1.385328 0.000000 29 C 2.825217 2.428916 1.384943 0.000000 30 C 2.443027 2.785979 2.380736 1.390404 0.000000 31 C 1.394904 2.378968 2.720499 2.394059 1.384293 32 H 5.561284 5.494967 6.273357 7.040948 7.093890 33 H 3.049017 3.541665 3.916727 3.899316 3.446655 34 H 3.196749 3.609145 4.993511 5.876994 5.634928 35 H 2.758622 4.040278 4.998864 5.055979 4.099768 36 H 7.297406 8.316379 9.605228 10.031736 9.210256 37 H 8.304023 9.117880 10.486707 11.128448 10.479494 38 H 10.013099 10.596815 11.981010 12.806637 12.336789 39 H 8.131314 8.174018 9.461401 10.592436 10.566740 40 H 5.897935 6.137153 7.480282 8.486016 8.320186 41 H 2.145997 1.081629 2.146034 3.402924 3.867502 42 H 3.908193 3.404879 2.147672 1.083158 2.162244 43 H 3.410126 3.868876 3.377286 2.162236 1.083390 44 H 2.752335 3.992532 4.928039 4.987256 4.058608 45 H 3.461391 4.469422 5.690348 6.121756 5.430892 46 H 3.331610 3.677372 4.769499 5.475013 5.247345 47 H 4.010132 4.742738 5.666411 5.989729 5.425434 48 H 2.668758 3.205906 3.956463 4.270520 3.875101 31 32 33 34 35 31 C 0.000000 32 H 6.401842 0.000000 33 H 2.984613 4.162635 0.000000 34 H 4.434768 5.023369 4.937892 0.000000 35 H 2.824118 7.125508 4.719029 3.490920 0.000000 36 H 7.846882 8.834740 8.540581 5.235687 5.212575 37 H 9.100846 8.410203 9.217409 5.621789 6.805462 38 H 10.990095 9.130328 10.834256 6.998606 8.927572 39 H 9.421953 7.405653 9.458399 4.995302 8.072325 40 H 7.124556 6.519141 7.560064 2.751761 5.624232 41 H 3.367010 5.156393 4.123995 3.169532 4.522691 42 H 3.386791 7.799774 4.661409 6.930405 6.063274 43 H 2.135572 7.886524 3.963294 6.556482 4.572459 44 H 2.821328 5.160870 2.696968 3.633504 2.562947 45 H 4.113703 4.604932 3.797045 2.539742 3.069422 46 H 4.258168 7.389140 6.178669 2.648554 3.061353 47 H 4.432688 8.586062 6.758373 3.889469 2.512794 48 H 3.076382 7.834224 5.640466 3.743853 2.474089 36 37 38 39 40 36 H 0.000000 37 H 2.337199 0.000000 38 H 4.727038 2.457432 0.000000 39 H 6.291442 4.957389 4.303508 0.000000 40 H 4.747115 4.298160 4.956609 2.472098 0.000000 41 H 8.219241 8.789593 10.064448 7.332034 5.454674 42 H 11.095633 12.211516 13.877999 11.570880 9.507447 43 H 9.720425 11.123336 13.084705 11.528607 9.238494 44 H 5.988659 6.999832 8.944231 8.240809 6.075253 45 H 4.838034 5.446246 7.239549 6.597211 4.560197 46 H 5.816088 6.900000 8.477339 6.383371 4.042957 47 H 5.391622 7.007631 8.909415 7.558290 5.159738 48 H 6.713660 8.126098 9.937728 8.088000 5.702149 41 42 43 44 45 41 H 0.000000 42 H 4.287909 0.000000 43 H 4.950483 2.518548 0.000000 44 H 4.475345 5.984195 4.538405 0.000000 45 H 4.538869 7.176936 6.087322 1.771932 0.000000 46 H 3.517077 6.434842 6.081828 4.762031 4.411235 47 H 4.911572 6.909149 6.005905 4.907399 4.852687 48 H 3.564161 5.171698 4.573186 4.424152 4.756167 46 47 48 46 H 0.000000 47 H 1.775977 0.000000 48 H 1.774629 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318700 0.0730002 0.0655508 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5155275893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4730722878 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000621 0.000092 -0.000148 Rot= 1.000000 -0.000003 0.000020 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 3428 1990. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2846 2397. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728006 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002807 0.000022331 0.000007843 2 9 0.000002311 -0.000007387 -0.000000510 3 9 0.000003720 -0.000002415 -0.000002797 4 8 -0.000007322 -0.000000073 -0.000002624 5 7 -0.000023585 0.000010792 -0.000025888 6 7 0.000004858 0.000030657 -0.000014873 7 7 0.000011589 0.000002405 0.000003567 8 7 -0.000011779 -0.000011650 0.000016904 9 7 0.000037394 0.000036900 0.000008327 10 6 0.000037800 -0.000022058 0.000025430 11 6 -0.000011824 -0.000007561 0.000006523 12 6 -0.000011089 -0.000023975 0.000001678 13 6 0.000012038 0.000027173 -0.000023721 14 6 -0.000036777 -0.000031572 -0.000009065 15 6 0.000023310 0.000007463 0.000004726 16 6 0.000003454 0.000009674 -0.000015241 17 6 0.000001031 -0.000004491 -0.000018963 18 6 0.000009751 0.000004592 0.000007784 19 6 -0.000061709 -0.000085849 -0.000009150 20 6 0.000007697 0.000000857 0.000002586 21 6 -0.000004922 -0.000005400 -0.000024570 22 6 0.000030317 -0.000009071 0.000007970 23 6 0.000014002 0.000040430 -0.000000741 24 6 0.000014320 -0.000006544 0.000018720 25 6 -0.000026819 0.000010005 0.000001592 26 6 -0.000023123 0.000000125 0.000008150 27 6 -0.000003146 0.000008083 -0.000007937 28 6 0.000002541 -0.000000594 0.000012532 29 6 -0.000009276 -0.000003962 0.000003862 30 6 -0.000000810 0.000004376 -0.000008489 31 6 0.000010471 0.000002789 0.000025400 32 1 0.000006446 0.000000438 -0.000002299 33 1 -0.000007315 -0.000005383 0.000004293 34 1 0.000016325 -0.000003144 0.000008700 35 1 0.000002053 0.000004118 -0.000002681 36 1 -0.000000015 0.000000133 -0.000003083 37 1 0.000001533 -0.000003176 -0.000002982 38 1 0.000005829 -0.000000995 -0.000006205 39 1 -0.000007086 0.000002028 0.000003564 40 1 -0.000007620 -0.000000727 0.000000641 41 1 0.000002414 -0.000004373 -0.000003465 42 1 -0.000000773 0.000002176 -0.000001276 43 1 0.000003392 0.000001521 0.000000012 44 1 0.000006461 0.000004908 -0.000003722 45 1 0.000003610 0.000002443 0.000003622 46 1 -0.000009971 -0.000004389 -0.000006178 47 1 -0.000008959 0.000001404 0.000002334 48 1 -0.000003556 0.000006967 0.000009702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085849 RMS 0.000015632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000093857 RMS 0.000009958 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -5.00D-07 DEPred=-6.96D-07 R= 7.18D-01 Trust test= 7.18D-01 RLast= 7.96D-03 DXMaxT set to 1.26D-01 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00239 0.00297 0.00388 0.00757 0.00900 Eigenvalues --- 0.01081 0.01105 0.01292 0.01584 0.01614 Eigenvalues --- 0.01774 0.01797 0.01957 0.02099 0.02100 Eigenvalues --- 0.02123 0.02159 0.02167 0.02189 0.02192 Eigenvalues --- 0.02206 0.02210 0.02217 0.02221 0.02224 Eigenvalues --- 0.02243 0.02252 0.02260 0.02272 0.02277 Eigenvalues --- 0.02317 0.02380 0.02458 0.02524 0.02562 Eigenvalues --- 0.02911 0.04206 0.04424 0.04779 0.05095 Eigenvalues --- 0.05394 0.05551 0.05618 0.05732 0.05919 Eigenvalues --- 0.06901 0.08062 0.08396 0.09484 0.12650 Eigenvalues --- 0.15545 0.15660 0.15945 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16025 0.16098 0.16430 0.17588 Eigenvalues --- 0.18634 0.19187 0.20705 0.22017 0.22181 Eigenvalues --- 0.22435 0.22844 0.23244 0.23449 0.23668 Eigenvalues --- 0.23830 0.24493 0.24690 0.24939 0.24983 Eigenvalues --- 0.25012 0.25036 0.25197 0.25554 0.25895 Eigenvalues --- 0.26440 0.27958 0.28937 0.29538 0.30547 Eigenvalues --- 0.30904 0.32766 0.33773 0.34477 0.34505 Eigenvalues --- 0.34591 0.34642 0.34809 0.35011 0.35252 Eigenvalues --- 0.35389 0.35503 0.35521 0.35554 0.35567 Eigenvalues --- 0.35607 0.35799 0.35898 0.36046 0.36330 Eigenvalues --- 0.38366 0.40003 0.40078 0.41972 0.42596 Eigenvalues --- 0.43140 0.43505 0.44400 0.45857 0.46387 Eigenvalues --- 0.46800 0.46895 0.47008 0.47215 0.47554 Eigenvalues --- 0.47859 0.48225 0.48728 0.50358 0.52200 Eigenvalues --- 0.52799 0.53664 0.53998 0.56129 0.59857 Eigenvalues --- 0.64075 0.65254 1.27940 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.41410675D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.79868 0.18818 -0.00085 -0.00144 0.01544 Iteration 1 RMS(Cart)= 0.00182149 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000131 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 3.27543 0.00000 0.00000 -0.00005 -0.00004 3.27539 R2 3.24662 0.00000 0.00001 -0.00003 -0.00003 3.24659 R3 2.55989 0.00000 0.00000 -0.00002 -0.00002 2.55988 R4 2.54142 0.00001 0.00000 0.00002 0.00002 2.54144 R5 2.65402 0.00001 -0.00001 0.00006 0.00005 2.65407 R6 1.84110 0.00001 -0.00001 0.00007 0.00005 1.84115 R7 2.55555 0.00002 0.00002 -0.00006 -0.00004 2.55551 R8 2.54017 -0.00002 -0.00001 0.00000 -0.00001 2.54017 R9 2.73560 0.00001 -0.00001 0.00008 0.00007 2.73567 R10 2.49455 0.00000 0.00000 -0.00001 0.00000 2.49455 R11 2.56893 0.00001 -0.00001 0.00006 0.00005 2.56897 R12 2.49725 0.00003 0.00000 0.00002 0.00003 2.49728 R13 2.46219 0.00002 -0.00002 0.00008 0.00007 2.46226 R14 2.60716 0.00000 0.00000 -0.00001 -0.00001 2.60715 R15 2.19180 0.00002 -0.00001 0.00005 0.00004 2.19183 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00001 -0.00002 -0.00001 2.04179 R18 2.93583 0.00000 -0.00002 0.00008 0.00005 2.93588 R19 2.06049 0.00000 0.00002 -0.00007 -0.00005 2.06044 R20 2.06039 0.00000 0.00001 -0.00003 -0.00002 2.06037 R21 2.95512 0.00002 -0.00006 0.00026 0.00020 2.95531 R22 2.88423 -0.00002 -0.00003 0.00003 0.00000 2.88423 R23 2.90179 -0.00001 0.00000 -0.00002 -0.00002 2.90178 R24 2.84690 0.00000 0.00000 -0.00002 -0.00002 2.84688 R25 2.06381 0.00000 0.00002 -0.00006 -0.00004 2.06377 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00001 0.00001 -0.00003 -0.00002 2.06420 R28 2.06412 -0.00001 0.00000 -0.00001 -0.00001 2.06411 R29 2.58133 0.00000 0.00000 0.00001 0.00001 2.58134 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78671 0.00001 -0.00001 0.00006 0.00005 2.78676 R32 2.71259 0.00000 0.00002 -0.00008 -0.00006 2.71253 R33 2.64610 -0.00001 -0.00002 0.00006 0.00004 2.64614 R34 2.64538 -0.00002 -0.00003 0.00007 0.00004 2.64542 R35 2.61837 0.00002 0.00001 0.00001 0.00002 2.61839 R36 2.04923 0.00000 0.00001 -0.00003 -0.00003 2.04920 R37 2.64506 -0.00002 -0.00003 0.00006 0.00003 2.64509 R38 2.04822 -0.00001 0.00000 -0.00001 -0.00001 2.04821 R39 2.64402 -0.00001 -0.00001 0.00003 0.00002 2.64403 R40 2.61935 0.00002 0.00001 0.00001 0.00002 2.61937 R41 2.04845 -0.00001 0.00000 -0.00001 -0.00001 2.04844 R42 2.04766 0.00000 0.00000 -0.00002 -0.00002 2.04764 R43 2.63378 0.00000 0.00000 0.00002 0.00001 2.63380 R44 2.63599 -0.00002 0.00000 -0.00003 -0.00003 2.63595 R45 2.61789 -0.00001 -0.00001 0.00001 0.00000 2.61789 R46 2.04398 0.00000 0.00000 0.00002 0.00002 2.04400 R47 2.61716 0.00000 -0.00001 0.00004 0.00003 2.61719 R48 2.62748 0.00000 0.00001 -0.00003 -0.00002 2.62746 R49 2.04687 0.00000 0.00000 0.00002 0.00001 2.04689 R50 2.61593 0.00001 0.00000 0.00001 0.00001 2.61595 R51 2.04731 0.00000 0.00000 -0.00002 -0.00001 2.04730 A1 1.56334 0.00000 0.00000 -0.00001 -0.00002 1.56332 A2 1.86047 0.00003 -0.00001 0.00019 0.00018 1.86065 A3 1.91283 -0.00002 -0.00002 0.00006 0.00003 1.91287 A4 2.11290 0.00001 0.00001 0.00000 0.00001 2.11291 A5 2.25557 0.00001 0.00001 -0.00003 -0.00002 2.25555 A6 1.78830 0.00003 0.00003 -0.00004 -0.00001 1.78829 A7 1.78570 0.00001 0.00002 -0.00005 -0.00004 1.78566 A8 1.95767 0.00001 0.00002 -0.00004 -0.00002 1.95765 A9 2.00901 -0.00003 -0.00002 0.00004 0.00002 2.00903 A10 2.12269 0.00002 0.00002 -0.00004 -0.00002 2.12268 A11 2.15146 0.00001 0.00000 0.00000 0.00000 2.15146 A12 1.92892 0.00000 0.00001 -0.00001 0.00000 1.92892 A13 2.14446 -0.00001 0.00002 -0.00011 -0.00009 2.14436 A14 2.20978 0.00001 -0.00002 0.00012 0.00009 2.20988 A15 1.95444 0.00001 0.00003 -0.00008 -0.00005 1.95439 A16 1.90081 -0.00001 -0.00001 -0.00008 -0.00009 1.90072 A17 1.86022 0.00000 -0.00005 0.00019 0.00014 1.86036 A18 1.93135 0.00000 0.00000 0.00002 0.00001 1.93136 A19 1.91783 0.00000 -0.00001 0.00007 0.00006 1.91788 A20 1.89706 0.00000 0.00004 -0.00011 -0.00007 1.89700 A21 1.91356 0.00000 0.00000 -0.00001 -0.00002 1.91354 A22 1.92948 0.00001 0.00000 0.00010 0.00010 1.92958 A23 1.86958 0.00000 -0.00002 0.00011 0.00009 1.86968 A24 1.91503 0.00000 -0.00001 0.00001 0.00000 1.91503 A25 1.90810 0.00000 0.00005 -0.00019 -0.00014 1.90797 A26 1.92752 -0.00001 -0.00001 -0.00002 -0.00004 1.92748 A27 1.94410 0.00000 0.00002 -0.00001 0.00001 1.94411 A28 1.92679 0.00001 0.00005 -0.00018 -0.00013 1.92666 A29 1.88494 -0.00001 -0.00006 0.00010 0.00004 1.88498 A30 1.91468 0.00000 -0.00006 0.00026 0.00020 1.91489 A31 1.90225 0.00000 0.00002 -0.00009 -0.00006 1.90218 A32 1.88990 0.00000 0.00003 -0.00009 -0.00006 1.88983 A33 1.92264 0.00002 -0.00002 0.00019 0.00017 1.92281 A34 1.92540 -0.00001 0.00002 -0.00011 -0.00009 1.92531 A35 1.92888 -0.00001 0.00001 -0.00012 -0.00011 1.92878 A36 1.89869 0.00000 0.00000 0.00001 0.00000 1.89869 A37 1.89664 0.00000 -0.00001 0.00005 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0.00000 -0.00010 0.00036 0.00026 1.02368 D46 -3.12807 0.00001 -0.00013 0.00056 0.00043 -3.12764 D47 -1.06489 0.00000 -0.00011 0.00041 0.00030 -1.06459 D48 -0.02863 0.00000 -0.00012 -0.00009 -0.00021 -0.02884 D49 -3.13849 0.00000 -0.00009 -0.00013 -0.00022 -3.13871 D50 2.04360 0.00000 -0.00011 -0.00014 -0.00025 2.04336 D51 -1.06625 0.00000 -0.00008 -0.00018 -0.00026 -1.06652 D52 -2.13087 -0.00001 -0.00010 -0.00026 -0.00036 -2.13123 D53 1.04245 -0.00001 -0.00007 -0.00030 -0.00037 1.04208 D54 1.00659 0.00001 -0.00005 0.00041 0.00036 1.00695 D55 3.10301 0.00001 -0.00006 0.00048 0.00042 3.10343 D56 -1.08951 0.00000 -0.00004 0.00030 0.00027 -1.08924 D57 -1.13208 0.00000 -0.00008 0.00046 0.00038 -1.13170 D58 0.96434 0.00000 -0.00009 0.00053 0.00044 0.96478 D59 3.05501 -0.00001 -0.00007 0.00035 0.00029 3.05529 D60 3.08461 0.00000 -0.00010 0.00047 0.00038 3.08499 D61 -1.10215 0.00000 -0.00011 0.00054 0.00043 -1.10172 D62 0.98851 -0.00001 -0.00008 0.00036 0.00028 0.98880 D63 2.37215 -0.00001 0.00018 -0.00156 -0.00138 2.37077 D64 -0.78535 -0.00001 0.00027 -0.00174 -0.00147 -0.78682 D65 -1.76212 0.00000 0.00019 -0.00151 -0.00132 -1.76344 D66 1.36356 0.00000 0.00029 -0.00169 -0.00141 1.36216 D67 0.31200 0.00000 0.00021 -0.00152 -0.00131 0.31069 D68 -2.84550 0.00000 0.00030 -0.00170 -0.00140 -2.84690 D69 -0.01454 -0.00001 -0.00026 0.00045 0.00019 -0.01435 D70 3.13767 0.00000 -0.00014 0.00023 0.00009 3.13777 D71 3.10450 0.00000 -0.00004 0.00000 -0.00003 3.10446 D72 -0.02648 0.00000 0.00009 -0.00022 -0.00013 -0.02661 D73 2.83061 0.00001 -0.00005 0.00057 0.00052 2.83114 D74 -0.30872 0.00000 -0.00006 0.00059 0.00053 -0.30819 D75 -0.32208 0.00000 -0.00018 0.00079 0.00062 -0.32146 D76 2.82177 0.00000 -0.00019 0.00082 0.00062 2.82239 D77 3.13253 0.00000 -0.00001 0.00009 0.00008 3.13261 D78 -0.02764 0.00000 -0.00004 0.00018 0.00014 -0.02751 D79 -0.01131 0.00000 0.00000 0.00007 0.00007 -0.01123 D80 3.11170 0.00000 -0.00002 0.00015 0.00013 3.11184 D81 -3.13620 0.00000 0.00002 -0.00009 -0.00007 -3.13627 D82 -0.00109 0.00000 0.00003 -0.00012 -0.00010 -0.00119 D83 0.00760 0.00000 0.00000 -0.00007 -0.00006 0.00754 D84 -3.14047 0.00000 0.00001 -0.00010 -0.00009 -3.14056 D85 0.00735 0.00000 -0.00001 -0.00005 -0.00006 0.00729 D86 3.13922 0.00000 -0.00001 0.00003 0.00002 3.13924 D87 -3.11591 0.00000 0.00001 -0.00013 -0.00012 -3.11603 D88 0.01596 0.00000 0.00001 -0.00005 -0.00004 0.01592 D89 3.13794 0.00000 0.00003 0.00009 0.00011 3.13806 D90 0.00039 0.00000 0.00002 0.00002 0.00004 0.00043 D91 0.00606 0.00000 0.00002 0.00001 0.00003 0.00609 D92 -3.13150 0.00000 0.00002 -0.00006 -0.00004 -3.13154 D93 -3.14159 0.00000 -0.00002 -0.00008 -0.00010 3.14150 D94 0.00316 0.00000 -0.00002 -0.00003 -0.00005 0.00311 D95 -0.00403 0.00000 -0.00001 -0.00002 -0.00003 -0.00406 D96 3.14071 0.00000 -0.00001 0.00004 0.00003 3.14074 D97 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D98 -3.13511 0.00000 0.00000 0.00008 0.00007 -3.13504 D99 3.13841 0.00000 0.00000 -0.00002 -0.00001 3.13840 D100 0.00332 0.00000 0.00000 0.00002 0.00002 0.00334 D101 -3.10977 0.00000 0.00002 -0.00001 0.00001 -3.10976 D102 0.02702 0.00000 -0.00002 0.00014 0.00012 0.02714 D103 0.00180 0.00000 -0.00001 0.00003 0.00002 0.00181 D104 3.13858 0.00000 -0.00005 0.00018 0.00013 3.13871 D105 -0.02199 -0.00001 -0.00003 -0.00013 -0.00015 -0.02214 D106 3.10878 0.00000 -0.00001 0.00006 0.00004 3.10882 D107 -3.13280 0.00000 0.00000 -0.00017 -0.00017 -3.13296 D108 -0.00203 0.00000 0.00001 0.00002 0.00003 -0.00200 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00038 0.00000 0.00000 -0.00008 -0.00008 -0.00046 D111 0.00243 0.00000 0.00004 -0.00015 -0.00012 0.00232 D112 -3.13713 0.00000 0.00004 -0.00024 -0.00019 -3.13733 D113 -3.14047 0.00000 0.00000 0.00001 0.00001 -3.14046 D114 0.00063 0.00000 0.00000 -0.00003 -0.00003 0.00060 D115 -0.00091 0.00000 0.00000 0.00009 0.00009 -0.00082 D116 3.14019 0.00000 0.00000 0.00005 0.00005 3.14024 D117 0.00071 0.00000 0.00001 -0.00004 -0.00003 0.00068 D118 3.14121 0.00000 0.00001 -0.00003 -0.00002 3.14119 D119 -3.14038 0.00000 0.00001 0.00000 0.00000 -3.14038 D120 0.00012 0.00000 0.00001 0.00001 0.00002 0.00013 D121 3.13173 0.00000 0.00000 0.00017 0.00017 3.13190 D122 0.00078 0.00000 -0.00001 -0.00001 -0.00002 0.00076 D123 -0.00878 0.00000 0.00000 0.00015 0.00015 -0.00863 D124 -3.13974 0.00000 -0.00001 -0.00003 -0.00004 -3.13978 Item Value Threshold Converged? Maximum Force 0.000094 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.009059 0.000006 NO RMS Displacement 0.001822 0.000004 NO Predicted change in Energy=-2.252710D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993431 7.926153 6.676752 2 9 0 -2.006895 10.812279 2.836098 3 9 0 2.412011 9.469784 -0.000071 4 8 0 1.073046 8.392992 4.471235 5 7 0 1.117726 11.169395 5.084291 6 7 0 2.152347 10.906366 5.914434 7 7 0 2.699825 12.550724 4.461859 8 7 0 -0.511522 7.358124 6.486209 9 7 0 3.790675 4.284380 11.979003 10 6 0 3.071923 11.759191 5.502582 11 6 0 1.464228 12.145089 4.227071 12 6 0 -0.104413 10.395888 5.145641 13 6 0 -0.064312 9.168809 4.193619 14 6 0 -1.365307 8.319541 4.372191 15 6 0 -1.374300 7.104616 3.433148 16 6 0 -1.499610 7.859049 5.800289 17 6 0 -2.209659 7.234474 8.040160 18 6 0 -0.891208 7.006519 7.765127 19 6 0 2.997765 4.744896 11.268713 20 6 0 0.109505 6.428699 8.681316 21 6 0 -0.108546 6.398649 10.064186 22 6 0 0.832729 5.844129 10.916460 23 6 0 2.017427 5.316569 10.389777 24 6 0 2.251204 5.348881 9.010662 25 6 0 1.300451 5.902211 8.167340 26 6 0 0.062637 9.652477 2.751589 27 6 0 1.188088 9.325604 1.997243 28 6 0 1.313309 9.799989 0.701708 29 6 0 0.352945 10.600668 0.106123 30 6 0 -0.775543 10.932914 0.847282 31 6 0 -0.899116 10.457904 2.141648 32 1 0 4.043094 11.816536 5.973470 33 1 0 0.794534 12.524418 3.468764 34 1 0 0.904776 7.946093 5.320481 35 1 0 -2.219781 8.957388 4.136165 36 1 0 -2.758245 7.020377 8.945222 37 1 0 -1.011722 6.825870 10.485685 38 1 0 0.658169 5.826304 11.986026 39 1 0 3.169926 4.940298 8.605643 40 1 0 1.475246 5.923522 7.098178 41 1 0 1.961379 8.705456 2.430116 42 1 0 0.485388 10.954316 -0.909081 43 1 0 -1.558896 11.556228 0.433088 44 1 0 -0.945851 11.044880 4.901448 45 1 0 -0.209473 10.061117 6.177942 46 1 0 -0.495227 6.482451 3.613974 47 1 0 -2.271013 6.503434 3.599479 48 1 0 -1.365644 7.427358 2.389675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904447 0.000000 3 F 8.728205 5.419675 0.000000 4 O 4.649567 4.244132 4.790081 0.000000 5 N 5.473223 3.865898 5.514942 2.843633 0.000000 6 N 5.995151 5.175355 6.092007 3.092695 1.352317 7 N 7.661957 5.274325 5.429903 4.464665 2.190554 8 N 2.553201 5.243152 7.421454 2.764404 4.375570 9 N 9.348822 12.641915 13.125827 8.979577 10.103720 10 C 7.270446 5.813878 5.996337 4.048516 2.083677 11 C 6.608410 3.969872 5.091589 3.780327 1.344198 12 C 4.097599 3.021061 5.802449 2.419262 1.447654 13 C 4.036073 2.884005 4.879527 1.404473 2.488545 14 C 2.848955 2.997492 5.891337 2.441468 3.846324 15 C 3.717186 3.808334 5.631799 2.954156 5.045681 16 C 1.733260 4.214894 7.179096 2.944493 4.280362 17 C 1.718022 6.318549 9.539484 4.985534 5.940729 18 C 2.539612 6.326445 8.790747 4.078030 5.343430 19 C 8.191516 11.531208 12.233281 7.951029 9.113497 20 C 3.986082 7.606674 9.482415 4.744643 6.035669 21 C 4.704311 8.679235 10.820090 6.054310 7.004507 22 C 6.078606 9.901426 11.610778 6.935084 7.902777 23 C 6.760561 10.171335 11.196152 6.736867 7.950674 24 C 6.292509 9.279298 9.909642 5.591160 7.111930 25 C 4.975502 7.966772 8.981633 4.462835 6.105883 26 C 5.265610 2.373867 3.622784 2.358900 2.975862 27 C 6.429726 3.622402 2.346920 2.646439 3.596440 28 C 7.600028 4.074814 1.344870 4.030719 4.595711 29 C 7.843751 3.614746 2.351580 4.944348 5.068580 30 C 6.924042 2.342257 3.608220 4.795989 4.646787 31 C 5.600275 1.354628 4.065329 3.685140 3.637722 32 H 8.071082 6.888686 6.621998 4.774783 3.125252 33 H 6.766381 3.343604 4.896921 4.260422 2.133183 34 H 4.127455 4.781737 5.735997 0.974296 3.238953 35 H 2.848959 2.275107 6.230929 3.357606 4.114714 36 H 2.453915 7.229415 10.618352 6.048092 6.866170 37 H 4.432354 8.683202 11.342984 6.555588 7.250918 38 H 6.777311 10.755636 12.649799 7.951862 8.740353 39 H 7.114978 9.724571 9.754434 5.780254 7.443997 40 H 4.914998 7.361425 7.989909 3.627793 5.630520 41 H 6.572015 4.511178 2.587097 2.247874 3.718520 42 H 8.877884 4.500891 2.596539 5.987781 6.030474 43 H 7.363333 2.555116 4.506548 5.765397 5.380300 44 H 4.131676 2.333579 6.146629 3.360586 2.075401 45 H 3.543629 3.868190 6.737188 2.709307 2.045926 46 H 4.207838 4.651627 5.517019 2.616207 5.170193 47 H 3.466356 4.383909 6.609591 3.938669 5.954781 48 H 4.612756 3.473929 4.914576 3.348513 5.237454 6 7 8 9 10 6 N 0.000000 7 N 2.261331 0.000000 8 N 4.473606 6.432250 0.000000 9 N 9.127641 11.226302 7.624145 0.000000 10 C 1.320058 1.359443 5.760034 9.916322 0.000000 11 C 2.203437 1.321502 5.649985 11.282534 2.088188 12 C 2.438155 3.602031 3.345276 9.960777 3.474926 13 C 3.300588 4.376043 2.955427 9.966483 4.273105 14 C 4.630774 5.868241 2.474338 10.036447 5.726953 15 C 5.748680 6.878723 3.182740 10.376046 6.761399 16 C 4.757727 6.437272 1.302971 8.884925 6.016532 17 C 6.085114 8.072781 2.305151 7.760255 7.403208 18 C 5.281771 7.385480 1.379645 6.861984 6.588886 19 C 8.206507 10.361129 6.482006 1.159867 9.080425 20 C 5.646091 7.873548 2.463330 5.387380 6.877094 21 C 6.530819 8.781859 3.726245 4.831209 7.723926 22 C 7.237949 9.493490 4.870967 3.508740 8.325385 23 C 7.161894 9.377573 5.079504 2.595277 8.154999 24 C 6.362550 8.529912 4.247655 3.509157 7.353386 25 C 5.553637 7.738964 2.868646 4.831912 6.674074 26 C 3.992832 4.275467 4.420532 11.307515 4.589336 27 C 4.332780 4.331406 5.187531 11.481418 4.664609 28 C 5.394494 4.860834 6.538591 12.795963 5.475362 29 C 6.088331 5.318176 7.208807 13.880878 6.152787 30 C 5.852287 5.268838 6.681791 13.746583 6.095698 31 C 4.873034 4.766094 5.351082 12.525178 5.362683 32 H 2.099242 2.151364 6.394127 9.636572 1.080831 33 H 3.231571 2.148736 6.123835 12.218808 3.147775 34 H 3.266869 5.016180 1.926273 8.128498 4.389693 35 H 5.106492 6.100873 3.316399 10.930357 6.141606 36 H 6.957047 8.970831 3.347922 7.718669 8.264320 37 H 6.896239 9.101429 4.065624 5.634909 8.114501 38 H 8.056292 10.295595 5.827747 3.491442 9.113749 39 H 6.623597 8.678163 4.887835 3.492151 7.492389 40 H 5.166087 7.236683 2.525833 5.645392 6.257024 41 H 4.125645 4.411277 4.937858 10.680520 4.471985 42 H 7.024344 6.024886 8.283523 14.883404 6.960417 43 H 6.651375 5.946151 7.440521 14.656256 6.869166 44 H 3.262539 3.968849 4.036370 10.873400 4.124816 45 H 2.522316 4.196082 2.737231 9.111761 3.755946 46 H 5.645599 6.910224 3.002800 9.652678 6.643447 47 H 6.656647 7.875446 3.487050 10.577556 7.732513 48 H 6.074839 6.860820 4.185201 11.332305 6.938801 11 12 13 14 15 11 C 0.000000 12 C 2.522719 0.000000 13 C 3.346011 1.553602 0.000000 14 C 4.760477 2.549372 1.563884 0.000000 15 C 5.839000 3.921443 2.560328 1.535553 0.000000 16 C 5.443298 2.968281 2.521298 1.506504 2.487615 17 C 7.221581 4.775441 4.810411 3.917180 4.683935 18 C 6.668645 4.355293 4.256164 3.668898 4.359936 19 C 10.329537 8.890964 8.888436 8.909349 9.277894 20 C 7.372427 5.318397 5.260973 4.931421 5.495617 21 C 8.340690 6.337982 6.491479 6.137433 6.787576 22 C 9.211342 7.409393 7.553462 7.333927 7.903149 23 C 9.214860 7.602805 7.587210 7.528085 7.943274 24 C 8.348084 6.779351 6.569427 6.589339 6.880083 25 C 7.384177 5.594412 5.322002 5.230001 5.568900 26 C 3.217859 2.512380 1.526270 2.538127 3.003482 27 C 3.605257 3.567700 2.533211 3.629376 3.682451 28 C 4.236798 4.702508 3.806529 4.779033 4.684980 29 C 4.538986 5.064372 4.351086 5.133738 5.125900 30 C 4.231892 4.383458 3.849140 4.427473 4.658441 31 C 3.575049 3.107953 2.563054 3.124940 3.624681 32 H 3.131837 4.461541 5.200875 6.636555 7.616008 33 H 1.080468 2.854937 3.538805 4.812700 5.837753 34 H 4.374940 2.655284 1.924574 2.488372 3.076409 35 H 4.872537 2.750110 2.166575 1.092100 2.154492 36 H 8.145729 5.733560 5.869478 4.953859 5.683780 37 H 8.578733 6.487241 6.780637 6.303243 7.067350 38 H 10.038833 8.261568 8.509755 8.263242 8.883509 39 H 8.601762 7.242677 6.914228 7.064682 7.217268 40 H 6.852100 5.129307 4.619372 4.608759 4.790338 41 H 3.912452 3.807774 2.725447 3.871360 3.833473 42 H 5.362474 6.108959 5.433945 6.185382 6.093733 43 H 4.886751 5.066563 4.698419 5.101975 5.371339 44 H 2.733811 1.090339 2.190383 2.807762 4.226719 45 H 3.309095 1.090300 2.180556 2.762205 4.199001 46 H 6.023356 4.220631 2.781761 2.169523 1.092042 47 H 6.795158 4.715504 3.510949 2.171551 1.092328 48 H 5.800101 4.242431 2.824948 2.174019 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431314 0.000000 18 C 2.226556 1.365987 0.000000 19 C 7.734856 6.613534 5.702119 0.000000 20 C 3.596591 2.537494 1.474687 4.227513 0.000000 21 C 4.716847 3.034792 2.503545 3.719537 1.400279 22 C 5.972849 4.411609 3.775448 2.453523 2.420877 23 C 6.316419 5.202626 4.266717 1.435410 2.792103 24 C 5.538596 4.939295 3.764821 2.453762 2.421023 25 C 4.156019 3.756591 2.486894 3.720050 1.399898 26 C 3.866726 6.243320 5.748607 10.258690 6.749562 27 C 4.882383 7.241158 6.555160 10.498476 7.364254 28 C 6.138020 8.534990 7.909189 11.834397 8.745792 29 C 6.585740 8.991505 8.551385 12.879774 9.539315 30 C 5.874112 8.214173 7.955284 12.693921 9.079831 31 C 4.527725 6.848391 6.598154 11.451090 7.747197 32 H 6.812728 8.022682 7.119946 8.896090 7.199607 33 H 5.697787 7.609622 7.193586 11.234519 8.049705 34 H 2.453338 4.195564 3.175634 7.071756 3.772287 35 H 2.119977 4.267284 4.329015 9.789848 5.698968 36 H 3.489718 1.079778 2.208764 6.611208 2.940020 37 H 4.822699 2.753652 2.729210 4.584712 2.161167 38 H 6.859403 5.077130 4.648598 2.675386 3.403678 39 H 6.180104 5.875623 4.633416 2.675774 3.404004 40 H 3.778962 4.022990 2.686598 4.593537 2.150994 41 H 4.904378 7.143805 6.283788 9.740685 6.905836 42 H 7.650918 10.059296 9.629227 13.898476 10.611231 43 H 6.517629 8.773175 8.654736 13.585587 9.854358 44 H 3.356201 5.095873 4.950961 9.786929 6.058903 45 H 2.579957 3.931731 3.509201 8.028981 4.423018 46 H 2.771963 4.805823 4.202799 8.591573 5.103581 47 H 2.697465 4.500870 4.416965 9.469405 5.612265 48 H 3.440435 5.716428 5.412733 10.250476 6.538969 21 22 23 24 25 21 C 0.000000 22 C 1.385591 0.000000 23 C 2.407627 1.399723 0.000000 24 C 2.789328 2.426811 1.399162 0.000000 25 C 2.414488 2.789230 2.407541 1.386109 0.000000 26 C 8.005671 9.042216 8.997955 7.904856 6.702763 27 C 8.678935 9.581200 9.337815 8.132195 7.057078 28 C 10.062146 10.964532 10.698388 9.472630 8.421906 29 C 10.818178 11.820248 11.680999 10.510731 9.378512 30 C 10.293481 11.396079 11.419422 10.343277 9.121456 31 C 8.936954 10.063972 10.147471 9.121950 7.867744 32 H 7.957611 8.391022 8.115211 7.366543 6.878546 33 H 9.046557 10.004794 10.067223 9.182748 8.135490 34 H 5.091575 5.978162 5.818088 4.709120 3.526842 35 H 6.793077 8.061179 8.385533 7.534703 6.162509 36 H 2.942708 4.261975 5.272261 5.281360 4.281169 37 H 1.084392 2.133398 3.385696 3.873484 3.402061 38 H 2.146835 1.083863 2.157643 3.408590 3.873068 39 H 3.873308 3.408706 2.157074 1.083988 2.147631 40 H 3.395783 3.872778 3.390718 2.142409 1.083565 41 H 8.239234 9.026577 8.651237 7.392847 6.419560 42 H 11.896195 12.887129 12.719887 11.529975 10.419670 43 H 11.020988 12.175756 12.282470 11.252679 9.998121 44 H 6.995885 8.148100 8.468549 7.716943 6.492994 45 H 5.341044 6.428276 6.723791 6.023653 4.851193 46 H 6.462336 7.449647 7.320124 6.160528 4.928923 47 H 6.817601 7.975344 8.118344 7.145932 5.829424 48 H 7.844530 8.946816 8.938804 7.825543 6.543359 26 27 28 29 30 26 C 0.000000 27 C 1.393745 0.000000 28 C 2.405817 1.385327 0.000000 29 C 2.825215 2.428906 1.384958 0.000000 30 C 2.443041 2.785982 2.380759 1.390392 0.000000 31 C 1.394887 2.378944 2.720497 2.394035 1.384301 32 H 5.559469 5.492375 6.269742 7.037137 7.090687 33 H 3.049272 3.542974 3.917683 3.899124 3.445314 34 H 3.196897 3.609326 4.993686 5.877144 5.635076 35 H 2.758555 4.040314 4.998819 5.055742 4.099423 36 H 7.297013 8.316371 9.605171 10.031334 9.209543 37 H 8.304227 9.118195 10.487009 11.128644 10.479617 38 H 10.013445 10.597250 11.981453 12.807023 12.337123 39 H 8.132024 8.174934 9.462336 10.593253 10.567418 40 H 5.898594 6.138092 7.481180 8.486702 8.320683 41 H 2.146023 1.081639 2.146017 3.402915 3.867514 42 H 3.908199 3.404880 2.147689 1.083165 2.162225 43 H 3.410145 3.868873 3.377291 2.162207 1.083384 44 H 2.752767 3.992995 4.928628 4.987919 4.059286 45 H 3.461347 4.469050 5.690008 6.121636 5.431059 46 H 3.332263 3.678436 4.770550 5.475776 5.247835 47 H 4.010151 4.743120 5.666720 5.989660 5.425063 48 H 2.668730 3.206070 3.956690 4.270604 3.875063 31 32 33 34 35 31 C 0.000000 32 H 6.399545 0.000000 33 H 2.983314 4.162667 0.000000 34 H 4.434884 5.025511 4.939845 0.000000 35 H 2.823791 7.125588 4.717543 3.491157 0.000000 36 H 7.846118 8.837005 8.538635 5.235782 5.212388 37 H 9.100950 8.415343 9.218090 5.622027 6.805819 38 H 10.990388 9.137364 10.836378 6.998844 8.927856 39 H 9.422542 7.414405 9.463028 4.995797 8.072310 40 H 7.124985 6.525828 7.563587 2.752533 5.624153 41 H 3.367005 5.154388 4.126111 3.169741 4.522850 42 H 3.386773 7.795524 4.661150 6.930566 6.063016 43 H 2.135604 7.883265 3.961230 6.556628 4.572036 44 H 2.821918 5.160838 2.696397 3.633579 2.562455 45 H 4.113966 4.605174 3.796779 2.539708 3.070571 46 H 4.258531 7.390266 6.179800 2.648476 3.061385 47 H 4.432291 8.586782 6.757730 3.889569 2.512479 48 H 3.076259 7.833448 5.640108 3.743463 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.336920 0.000000 38 H 4.726964 2.457376 0.000000 39 H 6.291681 4.957431 4.303594 0.000000 40 H 4.747326 4.298190 4.956624 2.472068 0.000000 41 H 8.219547 8.790015 10.064954 7.333085 5.455850 42 H 11.095239 12.211720 13.878406 11.571739 9.508150 43 H 9.719506 11.123416 13.085021 11.529221 9.238876 44 H 5.986109 6.999149 8.944142 8.241760 6.075825 45 H 4.837372 5.446748 7.240185 6.598246 4.561229 46 H 5.816599 6.899646 8.476563 6.381876 4.041639 47 H 5.392735 7.007825 8.909141 7.557042 5.158648 48 H 6.714177 8.126033 9.937261 8.086724 5.701068 41 42 43 44 45 41 H 0.000000 42 H 4.287908 0.000000 43 H 4.950490 2.518494 0.000000 44 H 4.475754 5.984889 4.539112 0.000000 45 H 4.538350 7.176806 6.087663 1.771858 0.000000 46 H 3.518264 6.435620 6.082157 4.761975 4.411625 47 H 4.912174 6.909068 6.005321 4.906721 4.853404 48 H 3.564302 5.171803 4.573089 4.423991 4.756510 46 47 48 46 H 0.000000 47 H 1.775969 0.000000 48 H 1.774649 1.771145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318950 0.0729795 0.0655448 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4660975050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4236405551 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000905 0.000415 -0.000205 Rot= 1.000000 -0.000006 -0.000005 0.000027 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3655 3652. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 2802 2683. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728000 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008565 0.000036987 0.000012059 2 9 -0.000002207 0.000016825 0.000000433 3 9 -0.000008270 0.000003014 -0.000000479 4 8 -0.000032628 -0.000009680 0.000004220 5 7 -0.000064532 0.000010526 0.000012751 6 7 0.000029522 0.000014273 -0.000028459 7 7 -0.000005796 -0.000020570 0.000012883 8 7 -0.000023773 0.000014758 0.000003072 9 7 -0.000056910 -0.000058171 -0.000020838 10 6 0.000038867 0.000003215 0.000024260 11 6 0.000005832 -0.000014053 0.000009839 12 6 0.000014524 -0.000032764 -0.000021594 13 6 -0.000020363 0.000031578 -0.000005263 14 6 0.000014369 -0.000014520 0.000009899 15 6 0.000017426 0.000015075 0.000016583 16 6 0.000037537 -0.000043765 -0.000023371 17 6 -0.000011060 -0.000025906 -0.000011946 18 6 0.000015016 0.000012473 0.000013649 19 6 0.000109884 0.000104839 0.000033977 20 6 0.000011738 -0.000002302 0.000005166 21 6 0.000014737 -0.000002679 -0.000036074 22 6 0.000022577 -0.000017881 -0.000028732 23 6 -0.000048817 -0.000051119 0.000000594 24 6 -0.000020132 -0.000005365 0.000023774 25 6 -0.000031668 0.000021152 0.000012085 26 6 -0.000004457 -0.000025495 -0.000001124 27 6 0.000002983 -0.000000708 -0.000001876 28 6 -0.000006819 -0.000002353 0.000012495 29 6 0.000013544 -0.000000239 -0.000007122 30 6 0.000004602 -0.000002275 0.000001882 31 6 -0.000005780 -0.000008250 0.000018742 32 1 0.000007140 0.000003689 -0.000002601 33 1 -0.000000433 0.000001702 -0.000005726 34 1 -0.000000358 0.000019768 -0.000025383 35 1 0.000003779 0.000013534 -0.000008429 36 1 0.000001380 -0.000000801 0.000000689 37 1 -0.000003945 0.000005433 -0.000002009 38 1 0.000008776 -0.000006467 -0.000001306 39 1 -0.000004815 -0.000003166 0.000007052 40 1 -0.000007385 0.000005170 -0.000005438 41 1 -0.000000157 0.000002800 0.000000390 42 1 -0.000000253 0.000000028 0.000002799 43 1 -0.000002192 0.000002168 0.000001694 44 1 -0.000011761 0.000017626 -0.000017799 45 1 0.000011805 -0.000005607 0.000010249 46 1 -0.000007096 0.000003062 -0.000002441 47 1 -0.000012858 -0.000007982 0.000003316 48 1 -0.000000139 0.000002425 0.000003458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109884 RMS 0.000022078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000133819 RMS 0.000013851 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= 6.75D-08 DEPred=-2.25D-07 R=-3.00D-01 Trust test=-3.00D-01 RLast= 6.87D-03 DXMaxT set to 6.31D-02 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00192 0.00296 0.00339 0.00733 0.00901 Eigenvalues --- 0.01078 0.01103 0.01298 0.01615 0.01638 Eigenvalues --- 0.01797 0.01856 0.01987 0.02093 0.02104 Eigenvalues --- 0.02155 0.02163 0.02183 0.02192 0.02196 Eigenvalues --- 0.02209 0.02214 0.02219 0.02221 0.02242 Eigenvalues --- 0.02249 0.02252 0.02261 0.02273 0.02278 Eigenvalues --- 0.02380 0.02456 0.02503 0.02540 0.02900 Eigenvalues --- 0.03479 0.04416 0.04666 0.05079 0.05343 Eigenvalues --- 0.05533 0.05613 0.05722 0.05902 0.06308 Eigenvalues --- 0.06911 0.08202 0.08421 0.09487 0.12636 Eigenvalues --- 0.15119 0.15657 0.15948 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16007 0.16024 0.16138 0.16467 0.17497 Eigenvalues --- 0.18655 0.19137 0.20543 0.22014 0.22350 Eigenvalues --- 0.22498 0.22834 0.23231 0.23468 0.23682 Eigenvalues --- 0.23947 0.24488 0.24749 0.24942 0.24977 Eigenvalues --- 0.25015 0.25036 0.25223 0.25731 0.25892 Eigenvalues --- 0.26455 0.28096 0.28929 0.29635 0.30595 Eigenvalues --- 0.31069 0.32747 0.33800 0.34503 0.34581 Eigenvalues --- 0.34603 0.34677 0.34867 0.35021 0.35261 Eigenvalues --- 0.35382 0.35502 0.35540 0.35562 0.35566 Eigenvalues --- 0.35607 0.35794 0.35900 0.36047 0.36409 Eigenvalues --- 0.38006 0.40076 0.40152 0.41989 0.42596 Eigenvalues --- 0.43174 0.43510 0.44594 0.45856 0.46470 Eigenvalues --- 0.46802 0.46957 0.47044 0.47330 0.47564 Eigenvalues --- 0.47838 0.48221 0.49362 0.50412 0.52353 Eigenvalues --- 0.52788 0.53706 0.54000 0.56200 0.60038 Eigenvalues --- 0.64003 0.65994 1.27881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.25664581D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.41160 0.52539 0.08040 -0.00018 -0.01721 Iteration 1 RMS(Cart)= 0.00042080 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00003 -0.00002 0.00000 3.27539 R2 3.24659 0.00000 0.00002 -0.00002 0.00000 3.24659 R3 2.55988 0.00001 0.00002 0.00000 0.00001 2.55989 R4 2.54144 -0.00001 -0.00002 0.00000 -0.00002 2.54141 R5 2.65407 -0.00004 -0.00005 0.00000 -0.00005 2.65402 R6 1.84115 -0.00003 -0.00004 0.00001 -0.00003 1.84112 R7 2.55551 0.00004 0.00003 0.00000 0.00003 2.55554 R8 2.54017 -0.00001 0.00001 -0.00001 -0.00001 2.54016 R9 2.73567 0.00000 -0.00005 0.00003 -0.00002 2.73565 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 -0.00001 -0.00004 0.00003 -0.00001 2.56897 R12 2.49728 0.00001 -0.00002 0.00002 0.00001 2.49728 R13 2.46226 -0.00002 -0.00004 0.00003 -0.00001 2.46225 R14 2.60715 0.00000 0.00000 -0.00001 0.00000 2.60715 R15 2.19183 -0.00003 -0.00002 0.00001 -0.00001 2.19182 R16 2.04248 0.00000 0.00000 0.00000 0.00001 2.04248 R17 2.04179 0.00001 0.00001 0.00000 0.00001 2.04180 R18 2.93588 -0.00002 -0.00003 0.00000 -0.00003 2.93585 R19 2.06044 0.00002 0.00004 -0.00001 0.00003 2.06047 R20 2.06037 0.00001 0.00001 0.00000 0.00002 2.06039 R21 2.95531 -0.00004 -0.00013 0.00008 -0.00005 2.95526 R22 2.88423 -0.00003 0.00000 -0.00005 -0.00005 2.88418 R23 2.90178 -0.00002 0.00001 -0.00004 -0.00003 2.90175 R24 2.84688 -0.00001 0.00002 -0.00004 -0.00002 2.84686 R25 2.06377 0.00001 0.00003 -0.00002 0.00001 2.06378 R26 2.06366 -0.00001 0.00000 -0.00001 -0.00001 2.06365 R27 2.06420 0.00001 0.00001 0.00001 0.00002 2.06422 R28 2.06411 0.00000 0.00001 -0.00001 -0.00001 2.06410 R29 2.58134 0.00000 -0.00001 0.00001 0.00000 2.58134 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78676 -0.00001 -0.00003 0.00003 0.00000 2.78675 R32 2.71253 0.00003 0.00004 -0.00001 0.00003 2.71256 R33 2.64614 -0.00003 -0.00003 -0.00001 -0.00004 2.64610 R34 2.64542 -0.00004 -0.00003 -0.00002 -0.00005 2.64537 R35 2.61839 0.00001 -0.00001 0.00003 0.00002 2.61841 R36 2.04920 0.00001 0.00002 -0.00001 0.00001 2.04921 R37 2.64509 -0.00004 -0.00002 -0.00002 -0.00004 2.64505 R38 2.04821 0.00000 0.00001 -0.00001 0.00000 2.04820 R39 2.64403 -0.00002 -0.00001 -0.00002 -0.00003 2.64400 R40 2.61937 0.00002 -0.00001 0.00003 0.00002 2.61939 R41 2.04844 -0.00001 0.00001 -0.00002 -0.00001 2.04843 R42 2.04764 0.00000 0.00001 -0.00001 0.00000 2.04764 R43 2.63380 0.00000 -0.00001 0.00001 0.00000 2.63379 R44 2.63595 0.00000 0.00002 -0.00003 -0.00001 2.63595 R45 2.61789 -0.00001 0.00000 -0.00002 -0.00001 2.61788 R46 2.04400 0.00000 -0.00001 0.00001 0.00000 2.04400 R47 2.61719 -0.00001 -0.00002 0.00001 -0.00001 2.61718 R48 2.62746 0.00001 0.00002 -0.00001 0.00001 2.62747 R49 2.04689 0.00000 -0.00001 0.00001 0.00000 2.04688 R50 2.61595 0.00000 -0.00001 0.00001 0.00000 2.61595 R51 2.04730 0.00000 0.00001 -0.00001 0.00000 2.04730 A1 1.56332 0.00000 0.00001 -0.00002 0.00000 1.56332 A2 1.86065 -0.00001 -0.00013 0.00014 0.00001 1.86066 A3 1.91287 -0.00003 -0.00004 -0.00003 -0.00007 1.91280 A4 2.11291 0.00002 0.00001 0.00003 0.00003 2.11295 A5 2.25555 0.00001 0.00001 0.00001 0.00003 2.25558 A6 1.78829 0.00003 0.00003 0.00006 0.00009 1.78838 A7 1.78566 0.00003 0.00004 0.00002 0.00006 1.78572 A8 1.95765 0.00001 0.00002 0.00000 0.00002 1.95767 A9 2.00903 -0.00003 -0.00004 -0.00006 -0.00009 2.00893 A10 2.12268 0.00002 0.00003 0.00004 0.00007 2.12274 A11 2.15146 0.00001 0.00001 0.00001 0.00002 2.15149 A12 1.92892 0.00000 0.00000 0.00001 0.00001 1.92893 A13 2.14436 0.00000 0.00006 -0.00007 -0.00001 2.14435 A14 2.20988 0.00000 -0.00006 0.00006 0.00001 2.20988 A15 1.95439 0.00004 0.00004 0.00003 0.00006 1.95446 A16 1.90072 -0.00001 0.00006 -0.00008 -0.00002 1.90071 A17 1.86036 -0.00002 -0.00009 0.00004 -0.00006 1.86030 A18 1.93136 -0.00001 -0.00002 -0.00002 -0.00004 1.93133 A19 1.91788 -0.00001 -0.00004 0.00003 -0.00001 1.91788 A20 1.89700 0.00001 0.00005 0.00001 0.00005 1.89705 A21 1.91354 0.00001 0.00002 0.00000 0.00002 1.91356 A22 1.92958 -0.00001 -0.00007 0.00001 -0.00006 1.92952 A23 1.86968 -0.00001 -0.00006 0.00003 -0.00003 1.86965 A24 1.91503 -0.00001 0.00000 -0.00001 -0.00001 1.91502 A25 1.90797 0.00001 0.00009 -0.00004 0.00005 1.90802 A26 1.92748 0.00001 0.00001 0.00001 0.00002 1.92750 A27 1.94411 0.00001 -0.00001 0.00002 0.00000 1.94412 A28 1.92666 0.00000 0.00009 -0.00010 -0.00001 1.92665 A29 1.88498 -0.00001 -0.00003 -0.00003 -0.00007 1.88491 A30 1.91489 -0.00001 -0.00013 0.00011 -0.00002 1.91487 A31 1.90218 0.00000 0.00004 0.00000 0.00004 1.90222 A32 1.88983 0.00001 0.00005 0.00001 0.00006 1.88989 A33 1.92281 0.00000 -0.00012 0.00013 0.00001 1.92283 A34 1.92531 0.00000 0.00006 -0.00005 0.00001 1.92532 A35 1.92878 0.00000 0.00007 -0.00009 -0.00002 1.92875 A36 1.89869 0.00000 0.00000 0.00000 0.00000 1.89869 A37 1.89668 0.00000 -0.00003 0.00002 -0.00001 1.89667 A38 1.89083 0.00000 0.00002 -0.00001 0.00001 1.89084 A39 1.98478 0.00000 -0.00002 0.00001 -0.00001 1.98477 A40 2.14642 -0.00002 -0.00004 0.00001 -0.00003 2.14638 A41 2.15189 0.00002 0.00006 -0.00001 0.00005 2.15194 A42 1.92595 0.00000 -0.00003 0.00003 0.00000 1.92595 A43 2.10974 0.00000 0.00005 -0.00004 0.00001 2.10975 A44 2.24727 0.00000 -0.00001 0.00001 -0.00001 2.24727 A45 1.99297 0.00000 0.00001 -0.00003 -0.00002 1.99295 A46 2.08176 0.00000 -0.00001 0.00002 0.00000 2.08177 A47 2.20841 0.00001 0.00000 0.00001 0.00001 2.20842 A48 2.11331 0.00001 -0.00001 0.00004 0.00003 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07944 -0.00001 0.00000 -0.00003 -0.00003 2.07941 A51 2.10628 0.00001 0.00000 0.00002 0.00002 2.10630 A52 2.10030 -0.00001 -0.00002 -0.00001 -0.00003 2.10027 A53 2.07646 0.00000 0.00002 -0.00001 0.00001 2.07647 A54 2.08790 0.00001 0.00002 0.00000 0.00003 2.08793 A55 2.09920 0.00000 0.00002 0.00000 0.00002 2.09923 A56 2.09604 -0.00002 -0.00004 -0.00001 -0.00005 2.09599 A57 2.09180 0.00001 0.00002 0.00000 0.00003 2.09183 A58 2.09282 0.00001 0.00002 0.00001 0.00003 2.09285 A59 2.09855 -0.00002 -0.00005 -0.00001 -0.00006 2.09850 A60 2.08783 0.00001 0.00004 0.00000 0.00004 2.08787 A61 2.09577 -0.00001 -0.00005 0.00000 -0.00005 2.09572 A62 2.09958 0.00000 0.00001 0.00000 0.00001 2.09959 A63 2.10632 0.00000 -0.00002 0.00002 0.00000 2.10632 A64 2.08531 -0.00001 0.00000 -0.00004 -0.00004 2.08527 A65 2.09154 0.00001 0.00002 0.00002 0.00003 2.09157 A66 2.09926 -0.00002 -0.00002 -0.00001 -0.00003 2.09923 A67 2.13977 0.00001 0.00000 0.00000 0.00000 2.13977 A68 2.04374 0.00001 0.00002 0.00000 0.00002 2.04376 A69 2.09305 0.00000 -0.00001 0.00001 0.00000 2.09305 A70 2.08882 0.00000 -0.00002 0.00001 0.00000 2.08882 A71 2.10130 0.00000 0.00003 -0.00003 0.00000 2.10131 A72 2.06890 0.00000 0.00001 0.00000 0.00001 2.06892 A73 2.07607 -0.00001 -0.00003 0.00002 -0.00001 2.07605 A74 2.13821 0.00000 0.00002 -0.00002 0.00000 2.13821 A75 2.06203 0.00000 -0.00002 0.00002 0.00000 2.06204 A76 2.10252 0.00000 0.00000 -0.00001 -0.00001 2.10252 A77 2.11863 0.00000 0.00002 -0.00001 0.00001 2.11863 A78 2.08161 0.00000 0.00002 -0.00001 0.00001 2.08161 A79 2.11829 0.00000 0.00002 -0.00001 0.00000 2.11829 A80 2.08329 0.00000 -0.00003 0.00002 -0.00001 2.08328 A81 2.08372 0.00002 0.00003 0.00000 0.00003 2.08375 A82 2.05170 0.00000 -0.00001 0.00000 0.00000 2.05169 A83 2.14772 -0.00001 -0.00002 0.00000 -0.00002 2.14769 A84 3.14167 -0.00001 -0.00021 0.00003 -0.00018 3.14148 A85 3.13987 0.00013 0.00184 0.00033 0.00216 3.14203 D1 0.00064 -0.00002 -0.00025 -0.00024 -0.00049 0.00015 D2 3.12763 -0.00001 -0.00012 -0.00009 -0.00022 3.12741 D3 0.00769 0.00002 0.00027 0.00022 0.00049 0.00818 D4 -3.11320 0.00001 0.00006 0.00015 0.00021 -3.11300 D5 1.26425 -0.00001 -0.00032 0.00008 -0.00025 1.26400 D6 -0.84930 0.00000 -0.00030 0.00008 -0.00022 -0.84951 D7 -2.95035 0.00000 -0.00024 0.00005 -0.00019 -2.95054 D8 0.00494 0.00001 0.00014 -0.00008 0.00006 0.00500 D9 3.08685 0.00000 -0.00007 0.00005 -0.00001 3.08684 D10 -0.00597 0.00000 -0.00012 0.00007 -0.00005 -0.00602 D11 -3.14007 0.00000 -0.00013 0.00005 -0.00008 -3.14015 D12 -3.08155 0.00000 0.00011 -0.00008 0.00003 -3.08152 D13 0.06753 0.00000 0.00010 -0.00010 0.00000 0.06754 D14 -1.58300 0.00000 -0.00023 0.00029 0.00006 -1.58294 D15 2.55853 0.00000 -0.00027 0.00035 0.00007 2.55861 D16 0.51486 0.00000 -0.00031 0.00036 0.00005 0.51491 D17 1.48598 0.00000 -0.00048 0.00045 -0.00003 1.48595 D18 -0.65567 0.00000 -0.00053 0.00051 -0.00002 -0.65569 D19 -2.69934 0.00000 -0.00057 0.00052 -0.00004 -2.69939 D20 -0.00250 -0.00001 -0.00012 0.00007 -0.00005 -0.00255 D21 3.13209 0.00000 -0.00008 0.00004 -0.00003 3.13206 D22 -0.00091 0.00000 0.00005 -0.00003 0.00003 -0.00088 D23 -3.13537 0.00000 0.00001 0.00000 0.00001 -3.13536 D24 0.00408 0.00000 0.00004 -0.00003 0.00002 0.00409 D25 3.13783 0.00000 0.00005 0.00000 0.00005 3.13788 D26 -0.00881 0.00001 0.00016 0.00019 0.00035 -0.00846 D27 -3.13574 0.00000 0.00003 0.00004 0.00007 -3.13567 D28 0.01513 0.00000 0.00005 -0.00001 0.00004 0.01518 D29 -3.13616 0.00000 -0.00005 -0.00010 -0.00015 -3.13631 D30 0.95299 0.00000 -0.00097 0.00058 -0.00039 0.95261 D31 3.07530 -0.00002 -0.00104 0.00059 -0.00045 3.07485 D32 -1.09172 0.00000 -0.00096 0.00056 -0.00039 -1.09211 D33 3.07715 0.00000 -0.00088 0.00049 -0.00039 3.07676 D34 -1.08373 -0.00001 -0.00094 0.00049 -0.00045 -1.08418 D35 1.03244 0.00000 -0.00086 0.00047 -0.00039 1.03204 D36 -1.11098 0.00000 -0.00085 0.00050 -0.00035 -1.11133 D37 1.01133 -0.00001 -0.00092 0.00051 -0.00041 1.01092 D38 3.12749 0.00000 -0.00084 0.00048 -0.00036 3.12714 D39 -1.04246 0.00001 -0.00007 0.00020 0.00014 -1.04233 D40 1.08941 0.00000 -0.00018 0.00028 0.00011 1.08951 D41 -3.13073 0.00000 -0.00009 0.00022 0.00013 -3.13060 D42 3.12806 0.00001 -0.00005 0.00021 0.00015 3.12821 D43 -1.02326 0.00000 -0.00016 0.00029 0.00012 -1.02314 D44 1.03979 0.00001 -0.00007 0.00022 0.00015 1.03994 D45 1.02368 0.00000 -0.00018 0.00025 0.00008 1.02375 D46 -3.12764 -0.00001 -0.00029 0.00033 0.00005 -3.12760 D47 -1.06459 -0.00001 -0.00020 0.00027 0.00007 -1.06452 D48 -0.02884 -0.00001 0.00010 -0.00004 0.00006 -0.02878 D49 -3.13871 0.00000 0.00011 0.00010 0.00021 -3.13850 D50 2.04336 0.00000 0.00014 -0.00004 0.00010 2.04345 D51 -1.06652 0.00001 0.00014 0.00010 0.00024 -1.06627 D52 -2.13123 0.00001 0.00021 -0.00007 0.00014 -2.13109 D53 1.04208 0.00001 0.00022 0.00007 0.00028 1.04237 D54 1.00695 0.00000 -0.00023 0.00023 0.00000 1.00695 D55 3.10343 0.00000 -0.00027 0.00028 0.00001 3.10344 D56 -1.08924 0.00000 -0.00017 0.00018 0.00002 -1.08922 D57 -1.13170 0.00000 -0.00025 0.00028 0.00002 -1.13167 D58 0.96478 0.00000 -0.00029 0.00033 0.00004 0.96482 D59 3.05529 0.00000 -0.00018 0.00022 0.00004 3.05533 D60 3.08499 0.00000 -0.00026 0.00020 -0.00006 3.08493 D61 -1.10172 0.00000 -0.00030 0.00025 -0.00004 -1.10176 D62 0.98880 0.00000 -0.00019 0.00015 -0.00004 0.98875 D63 2.37077 -0.00001 0.00075 -0.00130 -0.00055 2.37023 D64 -0.78682 0.00000 0.00090 -0.00114 -0.00024 -0.78706 D65 -1.76344 -0.00001 0.00071 -0.00127 -0.00056 -1.76400 D66 1.36216 0.00000 0.00085 -0.00111 -0.00026 1.36190 D67 0.31069 0.00000 0.00071 -0.00121 -0.00049 0.31020 D68 -2.84690 0.00000 0.00085 -0.00104 -0.00019 -2.84709 D69 -0.01435 -0.00002 -0.00024 -0.00017 -0.00041 -0.01476 D70 3.13777 -0.00001 -0.00013 -0.00007 -0.00020 3.13757 D71 3.10446 0.00000 -0.00001 -0.00009 -0.00010 3.10436 D72 -0.02661 0.00000 0.00010 0.00001 0.00011 -0.02649 D73 2.83114 0.00001 -0.00029 0.00054 0.00026 2.83139 D74 -0.30819 0.00001 -0.00029 0.00050 0.00021 -0.30798 D75 -0.32146 0.00000 -0.00040 0.00044 0.00004 -0.32143 D76 2.82239 0.00000 -0.00041 0.00040 -0.00001 2.82238 D77 3.13261 0.00000 -0.00005 0.00002 -0.00004 3.13257 D78 -0.02751 0.00000 -0.00009 0.00004 -0.00006 -0.02757 D79 -0.01123 0.00000 -0.00005 0.00006 0.00001 -0.01122 D80 3.11184 0.00000 -0.00009 0.00008 -0.00001 3.11182 D81 -3.13627 0.00000 0.00005 0.00000 0.00005 -3.13622 D82 -0.00119 0.00000 0.00007 -0.00002 0.00005 -0.00114 D83 0.00754 0.00000 0.00004 -0.00004 0.00000 0.00754 D84 -3.14056 0.00000 0.00006 -0.00006 0.00000 -3.14056 D85 0.00729 0.00000 0.00003 -0.00003 0.00000 0.00729 D86 3.13924 0.00000 -0.00001 -0.00002 -0.00003 3.13921 D87 -3.11603 0.00000 0.00008 -0.00005 0.00003 -3.11600 D88 0.01592 0.00000 0.00003 -0.00004 -0.00001 0.01591 D89 3.13806 -0.00001 -0.00005 -0.00003 -0.00008 3.13797 D90 0.00043 0.00000 -0.00001 -0.00002 -0.00003 0.00040 D91 0.00609 0.00000 -0.00001 -0.00005 -0.00005 0.00604 D92 -3.13154 0.00000 0.00003 -0.00003 0.00000 -3.13154 D93 3.14150 0.00001 0.00005 0.00005 0.00010 -3.14159 D94 0.00311 0.00000 0.00002 0.00003 0.00005 0.00316 D95 -0.00406 0.00000 0.00001 0.00004 0.00005 -0.00402 D96 3.14074 0.00000 -0.00002 0.00002 0.00000 3.14073 D97 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 D98 -3.13504 0.00000 -0.00004 0.00001 -0.00003 -3.13508 D99 3.13840 0.00000 0.00001 0.00001 0.00002 3.13841 D100 0.00334 0.00000 -0.00001 0.00003 0.00002 0.00335 D101 -3.10976 0.00000 0.00000 0.00009 0.00009 -3.10967 D102 0.02714 0.00000 -0.00008 0.00013 0.00004 0.02718 D103 0.00181 0.00000 -0.00001 -0.00004 -0.00005 0.00176 D104 3.13871 0.00000 -0.00009 0.00000 -0.00010 3.13862 D105 -0.02214 0.00000 0.00011 -0.00014 -0.00004 -0.02218 D106 3.10882 0.00000 -0.00003 -0.00005 -0.00008 3.10874 D107 -3.13296 0.00001 0.00011 -0.00001 0.00011 -3.13286 D108 -0.00200 0.00000 -0.00003 0.00009 0.00006 -0.00194 D109 3.13918 0.00000 0.00000 0.00001 0.00001 3.13918 D110 -0.00046 0.00000 0.00005 -0.00004 0.00002 -0.00045 D111 0.00232 0.00000 0.00008 -0.00003 0.00005 0.00236 D112 -3.13733 0.00000 0.00014 -0.00008 0.00006 -3.13727 D113 -3.14046 0.00000 -0.00001 0.00003 0.00003 -3.14043 D114 0.00060 0.00000 0.00002 -0.00002 0.00000 0.00060 D115 -0.00082 0.00000 -0.00006 0.00008 0.00002 -0.00081 D116 3.14024 0.00000 -0.00004 0.00002 -0.00002 3.14022 D117 0.00068 0.00000 0.00002 -0.00003 -0.00001 0.00067 D118 3.14119 0.00000 0.00001 -0.00005 -0.00003 3.14115 D119 -3.14038 0.00000 0.00000 0.00002 0.00002 -3.14036 D120 0.00013 0.00000 -0.00001 0.00001 0.00000 0.00013 D121 3.13190 -0.00001 -0.00012 0.00004 -0.00008 3.13183 D122 0.00076 0.00000 0.00002 -0.00005 -0.00003 0.00073 D123 -0.00863 -0.00001 -0.00011 0.00006 -0.00005 -0.00868 D124 -3.13978 0.00000 0.00003 -0.00003 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000134 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.003545 0.000006 NO RMS Displacement 0.000421 0.000004 NO Predicted change in Energy=-2.103193D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993115 7.926915 6.676962 2 9 0 -2.007009 10.812425 2.835904 3 9 0 2.411773 9.469583 -0.000308 4 8 0 1.073019 8.393265 4.471045 5 7 0 1.117522 11.169467 5.084394 6 7 0 2.151918 10.906387 5.914829 7 7 0 2.699963 12.550633 4.462450 8 7 0 -0.511360 7.358318 6.486253 9 7 0 3.789814 4.282504 11.978925 10 6 0 3.071719 11.759131 5.503312 11 6 0 1.464406 12.145097 4.227260 12 6 0 -0.104675 10.396035 5.145360 13 6 0 -0.064418 9.168917 4.193420 14 6 0 -1.365235 8.319455 4.372125 15 6 0 -1.373987 7.104360 3.433325 16 6 0 -1.499441 7.859187 5.800292 17 6 0 -2.209467 7.234809 8.040227 18 6 0 -0.891012 7.006850 7.765217 19 6 0 2.997912 4.744809 11.268682 20 6 0 0.109671 6.428936 8.681375 21 6 0 -0.108384 6.398711 10.064220 22 6 0 0.832863 5.844055 10.916453 23 6 0 2.017551 5.316530 10.389774 24 6 0 2.251302 5.348993 9.010673 25 6 0 1.300589 5.902472 8.167385 26 6 0 0.062438 9.652430 2.751358 27 6 0 1.187880 9.325508 1.997024 28 6 0 1.313098 9.799827 0.701472 29 6 0 0.352750 10.600503 0.105867 30 6 0 -0.775712 10.932827 0.847035 31 6 0 -0.899289 10.457890 2.141429 32 1 0 4.042750 11.816436 5.974501 33 1 0 0.795004 12.524436 3.468693 34 1 0 0.904928 7.946569 5.320414 35 1 0 -2.219784 8.957158 4.135949 36 1 0 -2.758057 7.020730 8.945289 37 1 0 -1.011555 6.825929 10.485744 38 1 0 0.658316 5.826118 11.986017 39 1 0 3.170024 4.940437 8.605642 40 1 0 1.475383 5.923926 7.098225 41 1 0 1.961184 8.705405 2.429938 42 1 0 0.485204 10.954108 -0.909350 43 1 0 -1.559042 11.556171 0.432837 44 1 0 -0.945997 11.045088 4.900853 45 1 0 -0.210035 10.061314 6.177656 46 1 0 -0.494811 6.482387 3.614273 47 1 0 -2.270605 6.503037 3.599740 48 1 0 -1.365356 7.426928 2.389801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904315 0.000000 3 F 8.728034 5.419682 0.000000 4 O 4.649408 4.244124 4.789960 0.000000 5 N 5.472455 3.865990 5.515332 2.843497 0.000000 6 N 5.994119 5.175449 6.092682 3.092623 1.352335 7 N 7.661199 5.274713 5.430666 4.464384 2.190559 8 N 2.553191 5.243364 7.421429 2.764495 4.375308 9 N 9.348832 12.642700 13.126568 8.980400 10.104750 10 C 7.269495 5.814189 5.997282 4.048386 2.083767 11 C 6.607843 3.970215 5.091975 3.780061 1.344195 12 C 4.097005 3.020901 5.802475 2.419246 1.447646 13 C 4.035817 2.884030 4.879475 1.404448 2.488578 14 C 2.848922 2.997791 5.891243 2.441375 3.846294 15 C 3.717439 3.808855 5.631704 2.953976 5.045666 16 C 1.733263 4.215073 7.178993 2.944433 4.280066 17 C 1.718024 6.318648 9.539407 4.985559 5.940316 18 C 2.539618 6.326609 8.790724 4.078128 5.343071 19 C 8.191587 11.531563 12.233445 7.951372 9.113590 20 C 3.986088 7.606895 9.482449 4.744840 6.035452 21 C 4.704317 8.679528 10.820175 6.054549 7.004402 22 C 6.078626 9.901760 11.610903 6.935375 7.902782 23 C 6.760611 10.171671 11.196296 6.737194 7.950722 24 C 6.292520 9.279551 9.909732 5.591437 7.111895 25 C 4.975503 7.966965 8.981660 4.463045 6.105702 26 C 5.265375 2.373889 3.622772 2.358833 2.976182 27 C 6.429511 3.622424 2.346914 2.646328 3.596802 28 C 7.599852 4.074833 1.344858 4.030600 4.596103 29 C 7.843608 3.614758 2.351559 4.944236 5.068957 30 C 6.923903 2.342261 3.608204 4.795898 4.647101 31 C 5.600089 1.354634 4.065332 3.685075 3.637981 32 H 8.070020 6.889006 6.623152 4.774702 3.125351 33 H 6.766094 3.344050 4.896941 4.260114 2.133177 34 H 4.127390 4.781767 5.735873 0.974279 3.238514 35 H 2.848893 2.275392 6.230772 3.357501 4.114786 36 H 2.453921 7.229496 10.618273 6.048128 6.865759 37 H 4.432333 8.683498 11.343076 6.555806 7.250785 38 H 6.777342 10.756011 12.649957 7.952171 8.740403 39 H 7.114995 9.724803 9.754511 5.780515 7.443976 40 H 4.914967 7.361511 7.989848 3.627892 5.630212 41 H 6.571783 4.511196 2.587102 2.247751 3.718804 42 H 8.877766 4.500902 2.596506 5.987662 6.030851 43 H 7.363231 2.555106 4.506533 5.765314 5.380568 44 H 4.131375 2.333215 6.146398 3.360554 2.075396 45 H 3.542669 3.867892 6.737304 2.709453 2.045883 46 H 4.208117 4.652078 5.516952 2.616028 5.170067 47 H 3.466806 4.384490 6.609493 3.938521 5.954760 48 H 4.612953 3.474524 4.914445 3.348292 5.237568 6 7 8 9 10 6 N 0.000000 7 N 2.261261 0.000000 8 N 4.473071 6.431835 0.000000 9 N 9.128625 11.227071 7.624315 0.000000 10 C 1.320058 1.359438 5.759495 9.917115 0.000000 11 C 2.203398 1.321504 5.649774 11.283448 2.088237 12 C 2.438186 3.602034 3.345312 9.961923 3.475002 13 C 3.300635 4.376092 2.955522 9.967257 4.273217 14 C 4.630607 5.868293 2.474353 10.036678 5.726912 15 C 5.748502 6.878812 3.182607 10.375692 6.761364 16 C 4.757202 6.436962 1.302964 8.885065 6.016084 17 C 6.084364 8.072235 2.305137 7.760207 7.402456 18 C 5.281074 7.384910 1.379643 6.862035 6.588142 19 C 8.206369 10.360717 6.482056 1.159862 9.079959 20 C 5.645540 7.872999 2.463330 5.387435 6.876394 21 C 6.530357 8.781389 3.726270 4.831188 7.723280 22 C 7.237634 9.493071 4.870996 3.508681 8.324824 23 C 7.161682 9.377158 5.079544 2.595289 8.154501 24 C 6.362291 8.529434 4.247633 3.509264 7.352858 25 C 5.553192 7.738400 2.868598 4.832015 6.673428 26 C 3.993229 4.275973 4.420592 11.308290 4.589903 27 C 4.333329 4.331991 5.187526 11.482173 4.665343 28 C 5.395107 4.861612 6.538601 12.796715 5.476247 29 C 6.088892 5.319044 7.208868 13.881644 6.153668 30 C 5.852713 5.269615 6.681899 13.747356 6.096427 31 C 4.873352 4.766689 5.351198 12.525949 5.363244 32 H 2.099284 2.151377 6.393482 9.637282 1.080835 33 H 3.231544 2.148746 6.123808 12.219754 3.147825 34 H 3.266318 5.015541 1.926419 8.129188 4.389084 35 H 5.106435 6.101112 3.316463 10.930687 6.141721 36 H 6.956283 8.970265 3.347906 7.718513 8.263531 37 H 6.895721 9.100971 4.065657 5.634868 8.113830 38 H 8.056010 10.295216 5.827794 3.491285 9.113211 39 H 6.623411 8.677677 4.887796 3.492284 7.491909 40 H 5.165563 7.236031 2.525695 5.645537 6.256329 41 H 4.126156 4.411653 4.937793 10.681249 4.472601 42 H 7.024929 6.025801 8.283585 14.884165 6.961347 43 H 6.651742 5.946919 7.440662 14.657034 6.869851 44 H 3.262585 3.968864 4.036666 10.874720 4.124907 45 H 2.522310 4.196037 2.737191 9.113076 3.755960 46 H 5.645308 6.910108 3.002632 9.652196 6.643239 47 H 6.656413 7.875546 3.486890 10.576869 7.732434 48 H 6.074839 6.861126 4.185085 11.332011 6.938989 11 12 13 14 15 11 C 0.000000 12 C 2.522724 0.000000 13 C 3.346057 1.553586 0.000000 14 C 4.760608 2.549331 1.563856 0.000000 15 C 5.839164 3.921395 2.560295 1.535538 0.000000 16 C 5.443147 2.968149 2.521254 1.506493 2.487576 17 C 7.221288 4.775328 4.810399 3.917162 4.683865 18 C 6.668337 4.355290 4.256234 3.668909 4.359824 19 C 10.329450 8.891427 8.888753 8.909413 9.277597 20 C 7.372174 5.318574 5.261135 4.931435 5.495405 21 C 8.340547 6.338281 6.491708 6.137498 6.787375 22 C 9.211258 7.409792 7.553740 7.333994 7.902896 23 C 9.214764 7.603229 7.587508 7.528140 7.942988 24 C 8.347890 6.779668 6.569650 6.589318 6.879742 25 C 7.383887 5.594597 5.322153 5.229955 5.568592 26 C 3.218259 2.512393 1.526243 2.538101 3.003507 27 C 3.605621 3.567737 2.533165 3.629276 3.682339 28 C 4.237259 4.702518 3.806481 4.778981 4.684975 29 C 4.539541 5.064340 4.351041 5.133772 5.126072 30 C 4.232452 4.383382 3.849106 4.427585 4.658754 31 C 3.575530 3.107867 2.563031 3.125062 3.624981 32 H 3.131889 4.461630 5.201003 6.636474 7.615922 33 H 1.080473 2.854947 3.538833 4.812970 5.838064 34 H 4.374430 2.655150 1.924547 2.488360 3.076341 35 H 4.872837 2.750084 2.166506 1.092107 2.154510 36 H 8.145436 5.733462 5.869469 4.953834 5.683695 37 H 8.578610 6.487511 6.780856 6.303337 7.067213 38 H 10.038804 8.262014 8.510065 8.263343 8.883282 39 H 8.601540 7.242980 6.914432 7.064631 7.216888 40 H 6.851680 5.129329 4.619398 4.608610 4.789971 41 H 3.912625 3.807823 2.725394 3.871189 3.833209 42 H 5.363026 6.108921 5.433898 6.185426 6.093929 43 H 4.887302 5.066456 4.698390 5.102145 5.371759 44 H 2.733823 1.090356 2.190356 2.807915 4.226836 45 H 3.309071 1.090310 2.180544 2.761975 4.198776 46 H 6.023335 4.220554 2.781743 2.169515 1.092037 47 H 6.795361 4.715467 3.510930 2.171554 1.092340 48 H 5.800425 4.242407 2.824891 2.173985 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431315 0.000000 18 C 2.226566 1.365987 0.000000 19 C 7.734909 6.613609 5.702177 0.000000 20 C 3.596595 2.537499 1.474685 4.227573 0.000000 21 C 4.716896 3.034824 2.503548 3.719569 1.400258 22 C 5.972897 4.411649 3.775463 2.453537 2.420881 23 C 6.316461 5.202677 4.266757 1.435427 2.792146 24 C 5.538564 4.939284 3.764809 2.453787 2.421012 25 C 4.155963 3.756566 2.486866 3.720098 1.399870 26 C 3.866676 6.243283 5.748647 10.258974 6.749685 27 C 4.882279 7.241084 6.555152 10.498698 7.364321 28 C 6.137950 8.534934 7.909192 11.834599 8.745856 29 C 6.585735 8.991492 8.551429 12.880003 9.539413 30 C 5.874165 8.214196 7.955365 12.694193 9.079969 31 C 4.527772 6.848404 6.598237 11.451384 7.747345 32 H 6.812198 8.021767 7.119043 8.895389 7.198711 33 H 5.697840 7.609594 7.193505 11.234555 8.049650 34 H 2.453346 4.195645 3.175773 7.072039 3.772493 35 H 2.120017 4.267315 4.329079 9.790001 5.699049 36 H 3.489718 1.079777 2.208760 6.611290 2.940023 37 H 4.822770 2.753676 2.729199 4.584744 2.161134 38 H 6.859480 5.077189 4.648623 2.675352 3.403683 39 H 6.180048 5.875608 4.633400 2.675756 3.403987 40 H 3.778815 4.022922 2.686527 4.593596 2.150946 41 H 4.904212 7.143691 6.283733 9.740868 6.905858 42 H 7.650925 10.059292 9.629274 13.898689 10.611325 43 H 6.517732 8.773233 8.654848 13.585876 9.854518 44 H 3.356375 5.096102 4.951259 9.787603 6.059343 45 H 2.579600 3.931416 3.509106 8.029614 4.423233 46 H 2.771920 4.805752 4.202663 8.591174 5.103311 47 H 2.697455 4.500794 4.416820 9.468965 5.611970 48 H 3.440389 5.716358 5.412631 10.250190 6.538776 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399699 0.000000 24 C 2.789264 2.426737 1.399147 0.000000 25 C 2.414424 2.789185 2.407566 1.386120 0.000000 26 C 8.005862 9.042458 8.998216 7.905044 6.702876 27 C 8.679061 9.581376 9.338014 8.132331 7.057141 28 C 10.062269 10.964697 10.698569 9.472748 8.421959 29 C 10.818342 11.820452 11.681210 10.510872 9.378592 30 C 10.293690 11.396328 11.419675 10.343453 9.121570 31 C 8.937174 10.064236 10.147744 9.122146 7.867874 32 H 7.956724 8.390208 8.114483 7.365829 6.877729 33 H 9.046635 10.004901 10.067268 9.182664 8.135338 34 H 5.091794 5.978411 5.818371 4.709367 3.527056 35 H 6.793236 8.061345 8.385672 7.534746 6.162516 36 H 2.942734 4.262014 5.272312 5.281351 4.281150 37 H 1.084396 2.133416 3.385702 3.873424 3.401995 38 H 2.146857 1.083861 2.157589 3.408507 3.873021 39 H 3.873238 3.408620 2.157027 1.083982 2.147643 40 H 3.395713 3.872735 3.390748 2.142442 1.083567 41 H 8.239309 9.026702 8.651394 7.392952 6.419588 42 H 11.896354 12.887324 12.720085 11.530103 10.419741 43 H 11.021223 12.176029 12.282741 11.252869 9.998252 44 H 6.996483 8.148774 8.469193 7.717437 6.493372 45 H 5.341383 6.428771 6.724362 6.024129 4.851492 46 H 6.462055 7.449296 7.319740 6.160102 4.928549 47 H 6.817300 7.974964 8.117920 7.145464 5.829021 48 H 7.844356 8.946588 8.938535 7.825214 6.543066 26 27 28 29 30 26 C 0.000000 27 C 1.393743 0.000000 28 C 2.405807 1.385320 0.000000 29 C 2.825199 2.428895 1.384954 0.000000 30 C 2.443023 2.785973 2.380758 1.390395 0.000000 31 C 1.394883 2.378953 2.720511 2.394046 1.384303 32 H 5.560076 5.493207 6.270769 7.038143 7.091492 33 H 3.049531 3.543063 3.917834 3.899449 3.445788 34 H 3.196842 3.609219 4.993575 5.877055 5.635017 35 H 2.758447 4.040156 4.998697 5.055698 4.099460 36 H 7.296973 8.316298 9.605113 10.031315 9.209556 37 H 8.304414 9.118321 10.487138 11.128818 10.479836 38 H 10.013723 10.597459 11.981654 12.807267 12.337416 39 H 8.132196 8.175059 9.462439 10.593374 10.567572 40 H 5.898593 6.138051 7.481135 8.486681 8.320691 41 H 2.146020 1.081638 2.146013 3.402906 3.867505 42 H 3.908181 3.404864 2.147678 1.083164 2.162232 43 H 3.410128 3.868865 3.377291 2.162212 1.083385 44 H 2.752592 3.992820 4.928385 4.987614 4.058946 45 H 3.461351 4.469146 5.690070 6.121608 5.430935 46 H 3.332314 3.678353 4.770571 5.475961 5.248136 47 H 4.010177 4.743012 5.666719 5.989856 5.425415 48 H 2.668741 3.205916 3.956668 4.270811 3.875453 31 32 33 34 35 31 C 0.000000 32 H 6.400143 0.000000 33 H 2.983767 4.162715 0.000000 34 H 4.434848 5.024900 4.939415 0.000000 35 H 2.823829 7.125663 4.718012 3.491142 0.000000 36 H 7.846120 8.836026 8.538626 5.235872 5.212412 37 H 9.101172 8.414420 9.218223 5.622221 6.806016 38 H 10.990693 9.136553 10.836556 6.999099 8.928070 39 H 9.422720 7.413765 9.462875 4.996020 8.072313 40 H 7.125006 6.525013 7.563276 2.752656 5.624040 41 H 3.367008 5.155129 4.126013 3.169599 4.522647 42 H 3.386784 7.796611 4.661455 6.930470 6.062987 43 H 2.135599 7.884025 3.961753 6.556584 4.572143 44 H 2.821596 5.160939 2.696412 3.633561 2.562628 45 H 4.113815 4.605204 3.796782 2.539715 3.070312 46 H 4.258813 7.390007 6.179900 2.648399 3.061400 47 H 4.432610 8.586625 6.758133 3.889539 2.512531 48 H 3.076627 7.833611 5.640545 3.743356 2.474002 36 37 38 39 40 36 H 0.000000 37 H 2.336926 0.000000 38 H 4.727021 2.457419 0.000000 39 H 6.291672 4.957365 4.303491 0.000000 40 H 4.747277 4.298111 4.956579 2.472118 0.000000 41 H 8.219438 8.790086 10.065107 7.333185 5.455779 42 H 11.095229 12.211892 13.878643 11.571844 9.508125 43 H 9.719553 11.123663 13.085341 11.529387 9.238902 44 H 5.986358 6.999758 8.944887 8.242199 6.076003 45 H 4.837082 5.446997 7.240716 6.598735 4.561366 46 H 5.816514 6.899432 8.476231 6.381410 4.041220 47 H 5.392634 7.007604 8.908784 7.556535 5.158215 48 H 6.714092 8.125926 9.937062 8.086346 5.700707 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950482 2.518508 0.000000 44 H 4.475627 5.984569 4.538744 0.000000 45 H 4.538510 7.176775 6.087476 1.771913 0.000000 46 H 3.518006 6.435828 6.082550 4.762047 4.411434 47 H 4.911913 6.909299 6.005811 4.906904 4.853136 48 H 3.563984 5.172037 4.573607 4.424062 4.756323 46 47 48 46 H 0.000000 47 H 1.775973 0.000000 48 H 1.774637 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319068 0.0729748 0.0655452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4616211840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4191653399 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.001135 0.000160 -0.000093 Rot= 1.000000 -0.000004 -0.000013 0.000026 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3605 3438. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2933 914. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728020 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003512 -0.000006774 -0.000000505 2 9 0.000000766 0.000006612 -0.000000946 3 9 0.000000122 -0.000000065 -0.000003826 4 8 -0.000009853 -0.000010807 0.000010435 5 7 -0.000013236 0.000016972 0.000007979 6 7 0.000016604 -0.000009183 0.000001831 7 7 -0.000001136 -0.000001320 -0.000003387 8 7 -0.000014720 -0.000000319 -0.000008890 9 7 -0.000008665 0.000007355 -0.000011268 10 6 -0.000006666 -0.000004314 0.000001721 11 6 0.000009134 -0.000010074 0.000004639 12 6 0.000006533 -0.000020987 -0.000009157 13 6 -0.000014053 0.000023982 -0.000005530 14 6 0.000009142 -0.000002031 0.000009541 15 6 0.000007097 0.000010595 0.000011239 16 6 0.000028867 -0.000006209 -0.000000704 17 6 -0.000002662 0.000010481 0.000003810 18 6 0.000003499 -0.000004502 0.000001714 19 6 0.000014533 -0.000021874 0.000015057 20 6 0.000003201 -0.000002392 0.000001530 21 6 0.000005521 -0.000004529 -0.000014412 22 6 0.000009113 -0.000003679 -0.000012964 23 6 -0.000006175 0.000005729 -0.000001720 24 6 -0.000008733 0.000002391 0.000006614 25 6 -0.000010602 0.000003663 0.000004795 26 6 0.000001104 -0.000008457 0.000003297 27 6 0.000004527 -0.000002009 -0.000003323 28 6 -0.000011639 -0.000001128 0.000011314 29 6 0.000007179 0.000002504 -0.000005340 30 6 0.000003452 -0.000000901 0.000000395 31 6 -0.000006415 -0.000003658 0.000010282 32 1 0.000002385 0.000000367 -0.000002485 33 1 0.000002127 0.000003171 -0.000002609 34 1 -0.000000874 0.000009487 -0.000016949 35 1 -0.000001314 0.000006537 -0.000004282 36 1 0.000001264 0.000003737 0.000003122 37 1 -0.000001662 0.000002107 0.000000763 38 1 0.000003330 -0.000001974 0.000000107 39 1 -0.000001516 -0.000002125 0.000000742 40 1 -0.000002835 0.000001025 -0.000003190 41 1 -0.000001360 0.000001865 -0.000001310 42 1 -0.000001590 0.000000510 0.000001834 43 1 -0.000001394 0.000002105 0.000001039 44 1 -0.000003038 0.000009503 -0.000006781 45 1 0.000007055 -0.000002175 0.000004336 46 1 -0.000004987 0.000002213 -0.000000611 47 1 -0.000006794 -0.000002759 0.000001920 48 1 -0.000001122 0.000001332 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028867 RMS 0.000007627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000018934 RMS 0.000004308 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -2.09D-07 DEPred=-2.10D-07 R= 9.92D-01 Trust test= 9.92D-01 RLast= 3.00D-03 DXMaxT set to 6.31D-02 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00233 0.00293 0.00314 0.00754 0.00900 Eigenvalues --- 0.01067 0.01102 0.01301 0.01604 0.01628 Eigenvalues --- 0.01797 0.01868 0.02018 0.02103 0.02109 Eigenvalues --- 0.02156 0.02163 0.02190 0.02192 0.02199 Eigenvalues --- 0.02209 0.02217 0.02220 0.02229 0.02242 Eigenvalues --- 0.02251 0.02261 0.02271 0.02277 0.02302 Eigenvalues --- 0.02379 0.02462 0.02515 0.02543 0.02930 Eigenvalues --- 0.03971 0.04412 0.04738 0.05094 0.05430 Eigenvalues --- 0.05553 0.05609 0.05733 0.05926 0.06609 Eigenvalues --- 0.06919 0.08163 0.08418 0.09489 0.12681 Eigenvalues --- 0.15528 0.15719 0.15953 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16013 0.16023 0.16083 0.16515 0.17626 Eigenvalues --- 0.18694 0.19208 0.20464 0.22024 0.22306 Eigenvalues --- 0.22479 0.22929 0.23204 0.23476 0.23693 Eigenvalues --- 0.24018 0.24504 0.24726 0.24972 0.24986 Eigenvalues --- 0.25011 0.25046 0.25246 0.25829 0.25919 Eigenvalues --- 0.26432 0.27956 0.28893 0.29597 0.30394 Eigenvalues --- 0.31014 0.32807 0.34000 0.34499 0.34576 Eigenvalues --- 0.34607 0.34669 0.34842 0.35031 0.35256 Eigenvalues --- 0.35405 0.35504 0.35525 0.35561 0.35567 Eigenvalues --- 0.35609 0.35799 0.35903 0.36050 0.36362 Eigenvalues --- 0.38560 0.40095 0.40310 0.41996 0.42599 Eigenvalues --- 0.43173 0.43561 0.44895 0.45859 0.46661 Eigenvalues --- 0.46797 0.46872 0.47034 0.47166 0.47550 Eigenvalues --- 0.47828 0.48221 0.48814 0.50395 0.52297 Eigenvalues --- 0.53004 0.53662 0.54084 0.56179 0.59859 Eigenvalues --- 0.64449 0.65834 1.28308 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.02245478D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80282 0.05790 0.09108 0.03929 0.00891 Iteration 1 RMS(Cart)= 0.00034002 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00001 0.00000 0.00001 3.27540 R2 3.24659 0.00000 0.00001 -0.00001 -0.00001 3.24659 R3 2.55989 0.00000 0.00000 0.00000 0.00000 2.55989 R4 2.54141 0.00000 -0.00001 0.00001 0.00000 2.54141 R5 2.65402 -0.00001 -0.00001 -0.00001 -0.00002 2.65400 R6 1.84112 -0.00002 -0.00001 -0.00002 -0.00003 1.84109 R7 2.55554 0.00001 0.00000 0.00002 0.00002 2.55556 R8 2.54016 0.00000 0.00000 -0.00001 -0.00001 2.54015 R9 2.73565 0.00000 -0.00002 0.00002 0.00000 2.73566 R10 2.49455 0.00000 0.00000 -0.00001 0.00000 2.49454 R11 2.56897 0.00000 -0.00001 0.00001 0.00000 2.56897 R12 2.49728 -0.00001 -0.00001 0.00000 -0.00001 2.49727 R13 2.46225 -0.00002 -0.00001 0.00000 -0.00002 2.46223 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19182 -0.00002 -0.00001 0.00000 -0.00001 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00000 0.00001 0.00001 2.04181 R18 2.93585 -0.00001 -0.00001 -0.00002 -0.00003 2.93582 R19 2.06047 0.00001 0.00001 0.00002 0.00002 2.06050 R20 2.06039 0.00000 0.00000 0.00001 0.00001 2.06040 R21 2.95526 -0.00001 -0.00003 0.00000 -0.00004 2.95522 R22 2.88418 -0.00001 0.00000 -0.00005 -0.00004 2.88414 R23 2.90175 -0.00001 0.00001 -0.00005 -0.00004 2.90171 R24 2.84686 -0.00001 0.00001 -0.00003 -0.00002 2.84684 R25 2.06378 0.00000 0.00001 0.00000 0.00001 2.06379 R26 2.06365 0.00000 0.00000 -0.00001 -0.00001 2.06364 R27 2.06422 0.00001 0.00000 0.00001 0.00002 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58134 0.00000 0.00000 0.00001 0.00001 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78675 -0.00001 -0.00001 0.00000 -0.00001 2.78674 R32 2.71256 0.00001 0.00001 0.00001 0.00002 2.71259 R33 2.64610 -0.00001 -0.00001 -0.00002 -0.00003 2.64608 R34 2.64537 -0.00002 0.00000 -0.00003 -0.00003 2.64534 R35 2.61841 0.00000 -0.00001 0.00001 0.00001 2.61841 R36 2.04921 0.00000 0.00001 0.00000 0.00001 2.04922 R37 2.64505 -0.00001 0.00000 -0.00002 -0.00003 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 -0.00001 0.00000 -0.00001 -0.00001 2.64399 R40 2.61939 0.00000 -0.00001 0.00001 0.00001 2.61940 R41 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04842 R42 2.04764 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63379 0.00000 0.00000 0.00001 0.00000 2.63379 R44 2.63595 0.00000 0.00001 -0.00001 0.00000 2.63594 R45 2.61788 -0.00001 0.00000 -0.00002 -0.00001 2.61786 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61718 0.00000 0.00000 0.00000 -0.00001 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61595 0.00000 0.00000 0.00001 0.00001 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00001 1.56333 A2 1.86066 -0.00001 -0.00003 0.00000 -0.00003 1.86063 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11295 0.00000 0.00000 0.00001 0.00001 2.11295 A5 2.25558 0.00000 0.00000 -0.00001 0.00000 2.25558 A6 1.78838 -0.00001 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00001 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00001 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12274 0.00000 0.00000 0.00002 0.00002 2.12277 A11 2.15149 0.00000 0.00000 -0.00002 -0.00002 2.15147 A12 1.92893 0.00000 0.00000 0.00001 0.00001 1.92894 A13 2.14435 0.00000 0.00002 -0.00002 0.00000 2.14435 A14 2.20988 0.00000 -0.00002 0.00001 -0.00001 2.20987 A15 1.95446 0.00001 0.00000 0.00004 0.00004 1.95450 A16 1.90071 0.00000 0.00002 -0.00004 -0.00002 1.90069 A17 1.86030 -0.00001 -0.00002 -0.00003 -0.00005 1.86025 A18 1.93133 0.00000 -0.00001 0.00000 0.00000 1.93132 A19 1.91788 0.00000 0.00000 -0.00001 -0.00002 1.91786 A20 1.89705 0.00001 0.00001 0.00003 0.00004 1.89709 A21 1.91356 0.00000 0.00001 0.00000 0.00001 1.91356 A22 1.92952 -0.00001 0.00000 -0.00009 -0.00009 1.92943 A23 1.86965 0.00000 -0.00001 -0.00001 -0.00003 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.90802 0.00000 0.00001 0.00005 0.00007 1.90809 A26 1.92750 0.00000 0.00000 0.00004 0.00004 1.92754 A27 1.94412 0.00000 0.00000 -0.00001 -0.00001 1.94410 A28 1.92665 0.00000 0.00004 -0.00007 -0.00003 1.92662 A29 1.88491 0.00000 -0.00001 -0.00001 -0.00002 1.88490 A30 1.91487 -0.00001 -0.00004 0.00002 -0.00002 1.91484 A31 1.90222 0.00000 0.00001 0.00001 0.00002 1.90224 A32 1.88989 0.00000 0.00001 0.00006 0.00006 1.88995 A33 1.92283 0.00000 -0.00004 0.00005 0.00001 1.92284 A34 1.92532 0.00000 0.00002 -0.00002 0.00000 1.92532 A35 1.92875 0.00000 0.00002 -0.00003 -0.00001 1.92874 A36 1.89869 0.00000 0.00000 -0.00001 -0.00001 1.89868 A37 1.89667 0.00000 -0.00001 0.00001 0.00000 1.89667 A38 1.89084 0.00000 0.00000 0.00000 0.00001 1.89084 A39 1.98477 0.00000 -0.00001 0.00000 0.00000 1.98477 A40 2.14638 -0.00001 -0.00001 0.00000 -0.00002 2.14637 A41 2.15194 0.00001 0.00002 0.00000 0.00002 2.15196 A42 1.92595 0.00000 -0.00001 0.00000 -0.00001 1.92594 A43 2.10975 0.00000 0.00001 -0.00001 0.00000 2.10976 A44 2.24727 0.00000 -0.00001 0.00001 0.00000 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00001 1.99296 A46 2.08177 0.00000 0.00000 -0.00001 -0.00001 2.08176 A47 2.20842 0.00000 0.00000 0.00001 0.00000 2.20842 A48 2.11334 0.00000 -0.00001 0.00002 0.00002 2.11336 A49 2.09043 0.00000 0.00000 -0.00001 0.00000 2.09043 A50 2.07941 0.00000 0.00000 -0.00002 -0.00001 2.07940 A51 2.10630 0.00000 0.00000 0.00001 0.00001 2.10630 A52 2.10027 0.00000 0.00000 0.00000 -0.00001 2.10026 A53 2.07647 0.00000 0.00001 -0.00001 0.00000 2.07647 A54 2.08793 0.00000 0.00001 0.00001 0.00002 2.08794 A55 2.09923 0.00000 0.00001 0.00000 0.00001 2.09923 A56 2.09599 0.00000 -0.00001 -0.00001 -0.00002 2.09597 A57 2.09183 0.00000 0.00001 0.00001 0.00001 2.09184 A58 2.09285 0.00000 0.00001 0.00001 0.00002 2.09287 A59 2.09850 -0.00001 -0.00001 -0.00002 -0.00003 2.09847 A60 2.08787 0.00001 0.00001 0.00001 0.00002 2.08789 A61 2.09572 0.00000 -0.00001 -0.00001 -0.00002 2.09570 A62 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A63 2.10632 0.00000 -0.00001 0.00001 0.00000 2.10632 A64 2.08527 0.00000 0.00000 -0.00002 -0.00002 2.08525 A65 2.09157 0.00000 0.00000 0.00001 0.00002 2.09159 A66 2.09923 0.00000 0.00000 -0.00002 -0.00002 2.09921 A67 2.13977 0.00000 0.00000 0.00001 0.00001 2.13978 A68 2.04376 0.00000 0.00000 0.00001 0.00001 2.04377 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A70 2.08882 0.00000 -0.00001 0.00001 0.00001 2.08883 A71 2.10131 0.00000 0.00001 -0.00001 0.00000 2.10130 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07605 0.00000 -0.00001 0.00000 -0.00001 2.07604 A74 2.13821 0.00000 0.00001 0.00000 0.00001 2.13822 A75 2.06204 0.00000 0.00000 0.00000 -0.00001 2.06203 A76 2.10252 0.00000 0.00000 0.00001 0.00001 2.10252 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-1.06452 0.00000 -0.00006 0.00011 0.00005 -1.06447 D48 -0.02878 0.00000 0.00001 -0.00006 -0.00005 -0.02883 D49 -3.13850 0.00000 -0.00001 0.00002 0.00001 -3.13849 D50 2.04345 0.00000 0.00001 -0.00004 -0.00002 2.04343 D51 -1.06627 0.00000 0.00000 0.00004 0.00004 -1.06624 D52 -2.13109 0.00000 0.00002 0.00003 0.00005 -2.13104 D53 1.04237 0.00000 0.00001 0.00011 0.00011 1.04248 D54 1.00695 0.00000 -0.00007 0.00011 0.00003 1.00698 D55 3.10344 0.00000 -0.00009 0.00012 0.00003 3.10348 D56 -1.08922 0.00000 -0.00005 0.00008 0.00003 -1.08919 D57 -1.13167 0.00000 -0.00009 0.00018 0.00009 -1.13158 D58 0.96482 0.00000 -0.00010 0.00019 0.00009 0.96491 D59 3.05533 0.00000 -0.00007 0.00016 0.00009 3.05542 D60 3.08493 0.00000 -0.00008 0.00010 0.00002 3.08495 D61 -1.10176 0.00000 -0.00009 0.00011 0.00002 -1.10174 D62 0.98875 0.00000 -0.00006 0.00008 0.00002 0.98877 D63 2.37023 0.00000 0.00030 -0.00064 -0.00034 2.36989 D64 -0.78706 0.00000 0.00027 -0.00057 -0.00030 -0.78736 D65 -1.76400 0.00000 0.00030 -0.00068 -0.00038 -1.76438 D66 1.36190 0.00000 0.00027 -0.00061 -0.00035 1.36155 D67 0.31020 0.00000 0.00029 -0.00063 -0.00034 0.30986 D68 -2.84709 0.00000 0.00026 -0.00056 -0.00030 -2.84739 D69 -0.01476 0.00000 0.00001 0.00015 0.00016 -0.01460 D70 3.13757 0.00000 0.00001 0.00012 0.00013 3.13770 D71 3.10436 0.00000 0.00001 0.00004 0.00005 3.10442 D72 -0.02649 0.00000 0.00001 0.00001 0.00002 -0.02647 D73 2.83139 0.00000 -0.00014 0.00035 0.00022 2.83161 D74 -0.30798 0.00000 -0.00014 0.00034 0.00021 -0.30778 D75 -0.32143 0.00000 -0.00013 0.00039 0.00025 -0.32117 D76 2.82238 0.00000 -0.00013 0.00037 0.00024 2.82262 D77 3.13257 0.00000 -0.00001 0.00000 -0.00001 3.13256 D78 -0.02757 0.00000 -0.00002 0.00001 -0.00001 -0.02758 D79 -0.01122 0.00000 -0.00001 0.00001 0.00000 -0.01122 D80 3.11182 0.00000 -0.00003 0.00002 0.00000 3.11182 D81 -3.13622 0.00000 0.00001 0.00000 0.00001 -3.13621 D82 -0.00114 0.00000 0.00001 0.00000 0.00002 -0.00112 D83 0.00754 0.00000 0.00001 -0.00001 0.00000 0.00755 D84 -3.14056 0.00000 0.00002 -0.00001 0.00001 -3.14055 D85 0.00729 0.00000 0.00000 -0.00001 -0.00001 0.00729 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13920 D87 -3.11600 0.00000 0.00002 -0.00002 0.00000 -3.11601 D88 0.01591 0.00000 0.00001 -0.00001 0.00000 0.01591 D89 3.13797 0.00000 0.00001 0.00000 0.00001 3.13798 D90 0.00040 0.00000 0.00001 0.00000 0.00001 0.00041 D91 0.00604 0.00000 0.00002 -0.00001 0.00001 0.00604 D92 -3.13154 0.00000 0.00001 -0.00001 0.00001 -3.13153 D93 -3.14159 0.00000 -0.00001 0.00001 -0.00001 3.14159 D94 0.00316 0.00000 -0.00001 0.00001 0.00000 0.00316 D95 -0.00402 0.00000 -0.00001 0.00000 -0.00001 -0.00402 D96 3.14073 0.00000 -0.00001 0.00000 -0.00001 3.14073 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13508 0.00000 -0.00001 0.00000 -0.00001 -3.13508 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 -0.00001 0.00000 -0.00001 0.00334 D101 -3.10967 0.00000 -0.00001 0.00006 0.00005 -3.10962 D102 0.02718 0.00000 -0.00003 0.00006 0.00002 0.02720 D103 0.00176 0.00000 0.00000 -0.00001 -0.00001 0.00175 D104 3.13862 0.00000 -0.00002 -0.00002 -0.00004 3.13858 D105 -0.02218 0.00000 0.00002 0.00001 0.00003 -0.02215 D106 3.10874 0.00000 0.00000 -0.00006 -0.00006 3.10868 D107 -3.13286 0.00000 0.00001 0.00008 0.00009 -3.13277 D108 -0.00194 0.00000 -0.00001 0.00001 0.00000 -0.00194 D109 3.13918 0.00000 0.00000 -0.00001 -0.00001 3.13917 D110 -0.00045 0.00000 0.00001 0.00000 0.00002 -0.00043 D111 0.00236 0.00000 0.00002 -0.00001 0.00002 0.00238 D112 -3.13727 0.00000 0.00004 0.00001 0.00005 -3.13722 D113 -3.14043 0.00000 -0.00001 0.00001 0.00001 -3.14042 D114 0.00060 0.00000 0.00000 0.00001 0.00001 0.00061 D115 -0.00081 0.00000 -0.00002 0.00000 -0.00002 -0.00083 D116 3.14022 0.00000 -0.00001 -0.00001 -0.00002 3.14020 D117 0.00067 0.00000 0.00001 0.00001 0.00002 0.00068 D118 3.14115 0.00000 0.00001 -0.00002 -0.00001 3.14114 D119 -3.14036 0.00000 0.00000 0.00001 0.00001 -3.14034 D120 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00012 D121 3.13183 0.00000 -0.00001 -0.00008 -0.00009 3.13174 D122 0.00073 0.00000 0.00001 -0.00001 -0.00001 0.00072 D123 -0.00868 0.00000 -0.00001 -0.00005 -0.00007 -0.00875 D124 -3.13978 0.00000 0.00000 0.00002 0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001937 0.000006 NO RMS Displacement 0.000340 0.000004 NO Predicted change in Energy=-1.719134D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993001 7.927250 6.677005 2 9 0 -2.007179 10.812416 2.835637 3 9 0 2.411796 9.469631 -0.000309 4 8 0 1.072865 8.393359 4.470907 5 7 0 1.117350 11.169349 5.084662 6 7 0 2.151560 10.905990 5.915257 7 7 0 2.700108 12.550391 4.463252 8 7 0 -0.511364 7.358221 6.486117 9 7 0 3.789966 4.282471 11.978703 10 6 0 3.071531 11.758725 5.504110 11 6 0 1.464570 12.145015 4.227710 12 6 0 -0.104944 10.396038 5.145220 13 6 0 -0.064588 9.168958 4.193264 14 6 0 -1.365279 8.319347 4.372005 15 6 0 -1.373803 7.104160 3.433357 16 6 0 -1.499415 7.859190 5.800202 17 6 0 -2.209282 7.235420 8.040364 18 6 0 -0.890923 7.007075 7.765198 19 6 0 2.998017 4.744735 11.268494 20 6 0 0.109757 6.429102 8.681313 21 6 0 -0.108195 6.398933 10.064162 22 6 0 0.833058 5.844207 10.916347 23 6 0 2.017650 5.316542 10.389627 24 6 0 2.251291 5.348956 9.010515 25 6 0 1.300576 5.902507 8.167270 26 6 0 0.062282 9.652405 2.751205 27 6 0 1.187786 9.325518 1.996945 28 6 0 1.313060 9.799823 0.701402 29 6 0 0.352731 10.600465 0.105728 30 6 0 -0.775793 10.932747 0.846823 31 6 0 -0.899442 10.457821 2.141219 32 1 0 4.042460 11.815881 5.975526 33 1 0 0.795400 12.524524 3.469018 34 1 0 0.904736 7.946641 5.320238 35 1 0 -2.219899 8.956921 4.135713 36 1 0 -2.757785 7.021682 8.945561 37 1 0 -1.011294 6.826259 10.485737 38 1 0 0.658591 5.826318 11.985925 39 1 0 3.169943 4.940296 8.605439 40 1 0 1.475289 5.923929 7.098093 41 1 0 1.961104 8.705477 2.429921 42 1 0 0.485240 10.954074 -0.909478 43 1 0 -1.559111 11.556072 0.432573 44 1 0 -0.946123 11.045216 4.900495 45 1 0 -0.210593 10.061280 6.177481 46 1 0 -0.494571 6.482313 3.614435 47 1 0 -2.270364 6.502738 3.599773 48 1 0 -1.365130 7.426619 2.389800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904298 0.000000 3 F 8.727960 5.419686 0.000000 4 O 4.649236 4.244128 4.789871 0.000000 5 N 5.471905 3.866289 5.515574 2.843377 0.000000 6 N 5.993301 5.175705 6.093009 3.092416 1.352345 7 N 7.660655 5.275248 5.431167 4.464178 2.190560 8 N 2.553185 5.243561 7.421363 2.764482 4.375098 9 N 9.348853 12.642892 13.126412 8.980481 10.104443 10 C 7.268729 5.814597 5.997818 4.048192 2.083776 11 C 6.607460 3.970734 5.092255 3.779881 1.344192 12 C 4.096602 3.020934 5.802472 2.419226 1.447647 13 C 4.035642 2.884054 4.879440 1.404435 2.488601 14 C 2.848902 2.997975 5.891229 2.441272 3.846276 15 C 3.717597 3.809146 5.631720 2.953765 5.045633 16 C 1.733266 4.215212 7.178929 2.944315 4.279791 17 C 1.718020 6.318618 9.539313 4.985413 5.939567 18 C 2.539609 6.326707 8.790633 4.078063 5.342561 19 C 8.191609 11.531774 12.233323 7.951468 9.113306 20 C 3.986076 7.607022 9.482339 4.744829 6.034989 21 C 4.704326 8.679663 10.820033 6.054514 7.003874 22 C 6.078637 9.901916 11.610749 6.935372 7.902311 23 C 6.760619 10.171856 11.196172 6.737260 7.950381 24 C 6.292492 9.279713 9.909625 5.591522 7.111619 25 C 4.975467 7.967104 8.981566 4.463103 6.105380 26 C 5.265246 2.373905 3.622768 2.358781 2.976459 27 C 6.429393 3.622440 2.346911 2.646245 3.597036 28 C 7.599771 4.074837 1.344859 4.030509 4.596398 29 C 7.843576 3.614762 2.351548 4.944158 5.069325 30 C 6.923875 2.342258 3.608194 4.795833 4.647499 31 C 5.600011 1.354635 4.065336 3.685030 3.638349 32 H 8.069153 6.889410 6.623787 4.774518 3.125366 33 H 6.765951 3.344687 4.897074 4.259963 2.133180 34 H 4.127171 4.781753 5.735760 0.974263 3.238295 35 H 2.848872 2.275590 6.230742 3.357418 4.114921 36 H 2.453921 7.229401 10.618173 6.047967 6.864864 37 H 4.432357 8.683621 11.342933 6.555739 7.250185 38 H 6.777364 10.756174 12.649793 7.952158 8.739901 39 H 7.114958 9.724968 9.754412 5.780634 7.443797 40 H 4.914898 7.361618 7.989766 3.627966 5.629961 41 H 6.571644 4.511215 2.587097 2.247668 3.718903 42 H 8.877756 4.500901 2.596494 5.987580 6.031221 43 H 7.363241 2.555094 4.506520 5.765257 5.380978 44 H 4.131272 2.333169 6.146216 3.360536 2.075391 45 H 3.541949 3.867797 6.737363 2.709542 2.045850 46 H 4.208245 4.652344 5.517011 2.615817 5.169929 47 H 3.467102 4.384803 6.609514 3.938339 5.954727 48 H 4.613102 3.474855 4.914437 3.348047 5.237654 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.472550 6.431498 0.000000 9 N 9.128020 11.226232 7.624315 0.000000 10 C 1.320055 1.359439 5.758985 9.916193 0.000000 11 C 2.203396 1.321501 5.649611 11.282950 2.088238 12 C 2.438200 3.602033 3.345371 9.962053 3.475013 13 C 3.300583 4.376132 2.955596 9.967367 4.273225 14 C 4.630389 5.868342 2.474349 10.036671 5.726803 15 C 5.748210 6.878871 3.182403 10.375421 6.761212 16 C 4.756663 6.436676 1.302956 8.885063 6.015612 17 C 6.083264 8.071354 2.305145 7.760244 7.401341 18 C 5.280201 7.384220 1.379644 6.862056 6.587241 19 C 8.205772 10.359939 6.482067 1.159857 9.079074 20 C 5.644692 7.872239 2.463319 5.387462 6.875435 21 C 6.529430 8.780501 3.726283 4.831204 7.722182 22 C 7.236781 9.492167 4.871001 3.508692 8.323738 23 C 7.160995 9.376366 5.079543 2.595297 8.153568 24 C 6.361697 8.528758 4.247587 3.509281 7.352062 25 C 5.552528 7.737751 2.868537 4.832039 6.672630 26 C 3.993467 4.276395 4.420624 11.308339 4.590278 27 C 4.333580 4.332388 5.187487 11.482123 4.665747 28 C 5.395458 4.862205 6.538567 12.796630 5.476817 29 C 6.089315 5.319812 7.208895 13.881613 6.154345 30 C 5.853130 5.270410 6.681975 13.747402 6.097086 31 C 4.873688 4.767332 5.351286 12.526036 5.363769 32 H 2.099294 2.151369 6.392866 9.636086 1.080835 33 H 3.231549 2.148740 6.123822 12.219394 3.147828 34 H 3.265940 5.015208 1.926356 8.129320 4.388713 35 H 5.106398 6.101375 3.316524 10.930757 6.141811 36 H 6.955017 8.969187 3.347915 7.718566 8.262208 37 H 6.894719 9.100029 4.065695 5.634882 8.112663 38 H 8.055124 10.294249 5.827813 3.491278 9.112061 39 H 6.622966 8.677097 4.887730 3.492288 7.491255 40 H 5.165014 7.235508 2.525569 5.645570 6.255687 41 H 4.126269 4.411793 4.937704 10.681150 4.472808 42 H 7.025379 6.026616 8.283610 14.884109 6.962074 43 H 6.652180 5.947771 7.440773 14.657114 6.870545 44 H 3.262632 3.968846 4.036972 10.875030 4.124923 45 H 2.522313 4.196002 2.737197 9.113357 3.755939 46 H 5.644883 6.909995 3.002341 9.651815 6.642927 47 H 6.656088 7.875615 3.486677 10.576562 7.732254 48 H 6.074699 6.861370 4.184902 11.331714 6.939022 11 12 13 14 15 11 C 0.000000 12 C 2.522721 0.000000 13 C 3.346106 1.553569 0.000000 14 C 4.760736 2.549304 1.563837 0.000000 15 C 5.839313 3.921344 2.560252 1.535516 0.000000 16 C 5.442999 2.968021 2.521205 1.506481 2.487529 17 C 7.220640 4.774893 4.810246 3.917155 4.683991 18 C 6.667878 4.355125 4.256205 3.668901 4.359752 19 C 10.328999 8.891573 8.888879 8.909420 9.277341 20 C 7.371686 5.318518 5.261159 4.931419 5.495242 21 C 8.339977 6.338205 6.491716 6.137500 6.787244 22 C 9.210693 7.409786 7.553780 7.333991 7.902712 23 C 9.214291 7.603321 7.587604 7.528136 7.942746 24 C 8.347489 6.779778 6.569750 6.589277 6.879442 25 C 7.383490 5.594648 5.322226 5.229907 5.568321 26 C 3.218631 2.512422 1.526221 2.538103 3.003535 27 C 3.605896 3.567744 2.533134 3.629247 3.682316 28 C 4.237656 4.702524 3.806442 4.778978 4.685019 29 C 4.540105 5.064360 4.351013 5.133827 5.126225 30 C 4.233110 4.383414 3.849082 4.427670 4.658954 31 C 3.576119 3.107904 2.563013 3.125137 3.625145 32 H 3.131885 4.461650 5.201010 6.636315 7.615697 33 H 1.080477 2.854948 3.538917 4.813256 5.838412 34 H 4.374172 2.655115 1.924504 2.488177 3.076008 35 H 4.873163 2.750126 2.166480 1.092112 2.154508 36 H 8.144626 5.732925 5.869279 4.953829 5.683889 37 H 8.577994 6.487366 6.780834 6.303360 7.067157 38 H 10.038198 8.261995 8.510099 8.263354 8.883125 39 H 8.601208 7.243143 6.914554 7.064573 7.216534 40 H 6.851359 5.129387 4.619466 4.608515 4.789630 41 H 3.912673 3.807808 2.725366 3.871125 3.833106 42 H 5.363593 6.108936 5.433868 6.185489 6.094103 43 H 4.888002 5.066490 4.698373 5.102262 5.372016 44 H 2.733796 1.090369 2.190348 2.808088 4.226976 45 H 3.309037 1.090315 2.180522 2.761771 4.198551 46 H 6.023332 4.220469 2.781724 2.169502 1.092031 47 H 6.795538 4.715426 3.510899 2.171541 1.092349 48 H 5.800722 4.242388 2.824825 2.173959 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431322 0.000000 18 C 2.226560 1.365990 0.000000 19 C 7.734916 6.613644 5.702202 0.000000 20 C 3.596579 2.537499 1.474679 4.227605 0.000000 21 C 4.716905 3.034803 2.503544 3.719588 1.400244 22 C 5.972900 4.411642 3.775463 2.453546 2.420878 23 C 6.316457 5.202699 4.266770 1.435440 2.792165 24 C 5.538517 4.939296 3.764795 2.453803 2.421003 25 C 4.155907 3.756576 2.486845 3.720125 1.399854 26 C 3.866640 6.243158 5.748608 10.259043 6.749675 27 C 4.882206 7.240959 6.555070 10.498672 7.364247 28 C 6.137901 8.534836 7.909121 11.834543 8.745780 29 C 6.585748 8.991434 8.551410 12.880002 9.539390 30 C 5.874210 8.214144 7.955380 12.694264 9.079992 31 C 4.527804 6.848318 6.598247 11.451492 7.747379 32 H 6.811646 8.020502 7.117992 8.894238 7.197557 33 H 5.697889 7.609201 7.193267 11.234254 8.049366 34 H 2.453152 4.195477 3.175690 7.072183 3.772498 35 H 2.120055 4.267315 4.329115 9.790082 5.699091 36 H 3.489727 1.079778 2.208765 6.611335 2.940029 37 H 4.822805 2.753622 2.729197 4.584760 2.161119 38 H 6.859499 5.077175 4.648625 2.675339 3.403679 39 H 6.179984 5.875625 4.633380 2.675755 3.403974 40 H 3.778706 4.022928 2.686483 4.593630 2.150921 41 H 4.904099 7.143547 6.283614 9.740792 6.905742 42 H 7.650946 10.059250 9.629259 13.898667 10.611297 43 H 6.517817 8.773211 8.654896 13.585981 9.854575 44 H 3.356541 5.095968 4.951379 9.787936 6.059536 45 H 2.579264 3.930722 3.508827 8.029896 4.423180 46 H 2.771837 4.805857 4.202535 8.590806 5.103067 47 H 2.697446 4.501046 4.416784 9.468669 5.611813 48 H 3.440348 5.716470 5.412558 10.249915 6.538613 21 22 23 24 25 21 C 0.000000 22 C 1.385605 0.000000 23 C 2.407636 1.399686 0.000000 24 C 2.789229 2.426696 1.399139 0.000000 25 C 2.414389 2.789158 2.407576 1.386124 0.000000 26 C 8.005840 9.042457 8.998259 7.905086 6.702899 27 C 8.678966 9.581289 9.337969 8.132296 7.057097 28 C 10.062171 10.964598 10.698503 9.472689 8.421900 29 C 10.818305 11.820415 11.681198 10.510856 9.378575 30 C 10.293711 11.396358 11.419728 10.343492 9.121598 31 C 8.937207 10.064287 10.147828 9.122217 7.867925 32 H 7.955388 8.388854 8.113295 7.364819 6.876747 33 H 9.046285 10.004538 10.066962 9.182406 8.135101 34 H 5.091782 5.978446 5.818480 4.709493 3.527146 35 H 6.793313 8.061423 8.385739 7.534762 6.162518 36 H 2.942688 4.261995 5.272343 5.281389 4.281189 37 H 1.084399 2.133422 3.385703 3.873392 3.401963 38 H 2.146863 1.083861 2.157563 3.408465 3.872993 39 H 3.873201 3.408575 2.157005 1.083980 2.147645 40 H 3.395676 3.872710 3.390763 2.142459 1.083569 41 H 8.239161 9.026560 8.651301 7.392879 6.419510 42 H 11.896312 12.887276 12.720056 11.530071 10.419714 43 H 11.021285 12.176099 12.282828 11.252934 9.998306 44 H 6.996679 8.149016 8.469488 7.717713 6.493606 45 H 5.341307 6.428824 6.724565 6.024363 4.851626 46 H 6.461827 7.449007 7.319392 6.159702 4.928187 47 H 6.817190 7.974783 8.117650 7.145117 5.828715 48 H 7.844224 8.946400 8.938280 7.824899 6.542787 26 27 28 29 30 26 C 0.000000 27 C 1.393744 0.000000 28 C 2.405799 1.385313 0.000000 29 C 2.825195 2.428891 1.384951 0.000000 30 C 2.443014 2.785966 2.380750 1.390395 0.000000 31 C 1.394881 2.378959 2.720515 2.394057 1.384307 32 H 5.560458 5.493648 6.271404 7.038883 7.092185 33 H 3.049883 3.543247 3.918120 3.899958 3.446492 34 H 3.196762 3.609112 4.993461 5.876955 5.634931 35 H 2.758425 4.040113 4.998677 5.055734 4.099528 36 H 7.296816 8.316156 9.604999 10.031233 9.209467 37 H 8.304376 9.118215 10.487036 11.128782 10.479856 38 H 10.013719 10.597365 11.981549 12.807229 12.337450 39 H 8.132255 8.175041 9.462389 10.593360 10.567612 40 H 5.898606 6.138010 7.481078 8.486654 8.320697 41 H 2.146024 1.081637 2.146003 3.402898 3.867497 42 H 3.908176 3.404859 2.147677 1.083163 2.162233 43 H 3.410120 3.868860 3.377284 2.162210 1.083386 44 H 2.752500 3.992685 4.928215 4.987446 4.058808 45 H 3.461359 4.469193 5.690107 6.121621 5.430914 46 H 3.332376 3.678371 4.770656 5.476141 5.248345 47 H 4.010201 4.742990 5.666767 5.990021 5.425630 48 H 2.668753 3.205859 3.956701 4.270987 3.875697 31 32 33 34 35 31 C 0.000000 32 H 6.400675 0.000000 33 H 2.984427 4.162710 0.000000 34 H 4.434777 5.024514 4.939229 0.000000 35 H 2.823883 7.125707 4.718506 3.491003 0.000000 36 H 7.845990 8.834522 8.538086 5.235702 5.212399 37 H 9.101194 8.413012 9.217848 5.622172 6.806119 38 H 10.990747 9.135115 10.836161 6.999124 8.928169 39 H 9.422798 7.412921 9.462652 4.996180 8.072306 40 H 7.125035 6.524233 7.563087 2.752755 5.623980 41 H 3.367014 5.155383 4.125979 3.169492 4.522581 42 H 3.386793 7.797424 4.661946 6.930367 6.063032 43 H 2.135600 7.884759 3.962526 6.556508 4.572250 44 H 2.821492 5.160966 2.696365 3.633598 2.562884 45 H 4.113778 4.605200 3.796757 2.539788 3.070136 46 H 4.258984 7.389611 6.180087 2.648032 3.061400 47 H 4.432774 8.586352 6.758544 3.889231 2.512528 48 H 3.076823 7.833587 5.641031 3.743017 2.473998 36 37 38 39 40 36 H 0.000000 37 H 2.336785 0.000000 38 H 4.726979 2.457430 0.000000 39 H 6.291726 4.957331 4.303442 0.000000 40 H 4.747327 4.298073 4.956553 2.472140 0.000000 41 H 8.219285 8.789926 10.064954 7.333137 5.455718 42 H 11.095166 12.211855 13.878593 11.571811 9.508089 43 H 9.719489 11.123729 13.085420 11.529448 9.238927 44 H 5.986109 6.999913 8.945128 8.242491 6.076204 45 H 4.836281 5.446793 7.240746 6.599051 4.561513 46 H 5.816697 6.899282 8.475963 6.380956 4.040794 47 H 5.392989 7.007598 8.908640 7.556114 5.157827 48 H 6.714273 8.125874 9.936902 8.085967 5.700358 41 42 43 44 45 41 H 0.000000 42 H 4.287884 0.000000 43 H 4.950474 2.518506 0.000000 44 H 4.475498 5.984388 4.538618 0.000000 45 H 4.538576 7.176786 6.087435 1.771956 0.000000 46 H 3.517936 6.436029 6.082805 4.762136 4.411219 47 H 4.911816 6.909493 6.006099 4.907098 4.852882 48 H 3.563835 5.172238 4.573920 4.424184 4.756146 46 47 48 46 H 0.000000 47 H 1.775972 0.000000 48 H 1.774632 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319072 0.0729762 0.0655478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4752431465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4327880288 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000182 0.000094 -0.000100 Rot= 1.000000 -0.000003 -0.000003 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3664 3556. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3102 1624. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 6 cycles NFock= 6 Conv=0.73D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001385 0.000009317 0.000004597 2 9 0.000001709 -0.000001912 0.000000987 3 9 0.000001539 -0.000001472 -0.000003525 4 8 0.000004419 -0.000006518 0.000007792 5 7 0.000000766 0.000003480 -0.000005210 6 7 0.000003014 0.000001176 0.000012845 7 7 0.000002071 0.000001769 -0.000002671 8 7 -0.000008911 0.000004761 -0.000004333 9 7 -0.000003955 -0.000000782 -0.000005517 10 6 -0.000005434 -0.000010223 -0.000008277 11 6 0.000001473 -0.000003564 0.000002305 12 6 0.000004407 -0.000008188 -0.000002606 13 6 -0.000005384 0.000010441 -0.000004656 14 6 0.000001739 0.000002516 0.000003344 15 6 -0.000002650 0.000003521 0.000001114 16 6 0.000005187 -0.000010785 0.000001763 17 6 -0.000002449 -0.000003270 -0.000003235 18 6 0.000002234 0.000002128 0.000004228 19 6 0.000005531 -0.000006160 0.000003395 20 6 -0.000000445 0.000000607 0.000000085 21 6 0.000001716 -0.000002411 -0.000000468 22 6 -0.000001003 0.000000225 -0.000004015 23 6 -0.000000987 -0.000000886 -0.000001640 24 6 -0.000004029 -0.000000035 -0.000002165 25 6 0.000002165 -0.000001617 -0.000000077 26 6 0.000000180 0.000003177 0.000002901 27 6 0.000003670 -0.000002078 -0.000003121 28 6 -0.000007697 0.000000904 0.000006002 29 6 0.000000677 0.000001337 -0.000003407 30 6 0.000001965 0.000000221 0.000000100 31 6 -0.000001936 0.000005499 0.000004389 32 1 0.000001833 -0.000001844 -0.000001523 33 1 0.000002242 0.000001812 0.000000074 34 1 0.000006295 -0.000000669 -0.000001809 35 1 -0.000003320 0.000003502 0.000000875 36 1 0.000000781 0.000001328 0.000001067 37 1 0.000000797 0.000000197 0.000001803 38 1 0.000000483 -0.000001031 0.000000459 39 1 -0.000000181 -0.000002570 -0.000002091 40 1 -0.000000282 -0.000000708 -0.000000953 41 1 -0.000001961 0.000000835 -0.000001332 42 1 -0.000001498 0.000000682 0.000000983 43 1 -0.000001041 0.000002049 0.000001232 44 1 0.000001879 0.000002414 -0.000000067 45 1 0.000002477 0.000000713 0.000001309 46 1 -0.000002758 0.000001384 -0.000000131 47 1 -0.000002356 0.000000885 0.000000332 48 1 -0.000001583 -0.000000157 -0.000001154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012845 RMS 0.000003619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000014306 RMS 0.000002399 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.15D-08 DEPred=-1.72D-08 R= 6.71D-01 Trust test= 6.71D-01 RLast= 1.58D-03 DXMaxT set to 6.31D-02 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00212 0.00296 0.00350 0.00751 0.00895 Eigenvalues --- 0.01021 0.01116 0.01297 0.01542 0.01635 Eigenvalues --- 0.01798 0.01872 0.02053 0.02103 0.02113 Eigenvalues --- 0.02156 0.02163 0.02190 0.02192 0.02198 Eigenvalues --- 0.02205 0.02217 0.02222 0.02225 0.02243 Eigenvalues --- 0.02252 0.02263 0.02274 0.02278 0.02371 Eigenvalues --- 0.02403 0.02463 0.02532 0.02584 0.03037 Eigenvalues --- 0.04295 0.04580 0.04812 0.05092 0.05382 Eigenvalues --- 0.05552 0.05617 0.05922 0.06010 0.06541 Eigenvalues --- 0.06925 0.08395 0.08460 0.09477 0.12681 Eigenvalues --- 0.15606 0.15718 0.15906 0.15968 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16005 0.16025 0.16152 0.16889 0.17686 Eigenvalues --- 0.18772 0.19236 0.20626 0.22022 0.22275 Eigenvalues --- 0.22562 0.22880 0.23320 0.23380 0.23705 Eigenvalues --- 0.23920 0.24591 0.24640 0.24963 0.24972 Eigenvalues --- 0.25012 0.25081 0.25314 0.25676 0.25916 Eigenvalues --- 0.27327 0.27582 0.28858 0.29777 0.30155 Eigenvalues --- 0.31083 0.32792 0.34223 0.34510 0.34582 Eigenvalues --- 0.34602 0.34618 0.34833 0.35058 0.35288 Eigenvalues --- 0.35396 0.35503 0.35550 0.35560 0.35570 Eigenvalues --- 0.35608 0.35812 0.35891 0.36054 0.36457 Eigenvalues --- 0.38682 0.39831 0.40376 0.42016 0.42592 Eigenvalues --- 0.43126 0.43617 0.45602 0.45838 0.46647 Eigenvalues --- 0.46792 0.46853 0.46988 0.47127 0.47613 Eigenvalues --- 0.47825 0.48225 0.49407 0.50393 0.52229 Eigenvalues --- 0.52899 0.53569 0.54050 0.56178 0.59766 Eigenvalues --- 0.64238 0.66647 1.28008 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.22962486D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.77531 0.28954 -0.02729 -0.04911 0.01155 Iteration 1 RMS(Cart)= 0.00022777 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27540 0.00000 0.00000 0.00002 0.00001 3.27541 R2 3.24659 0.00000 0.00000 -0.00001 0.00000 3.24658 R3 2.55989 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54141 0.00000 0.00000 0.00001 0.00001 2.54142 R5 2.65400 0.00001 0.00000 0.00001 0.00002 2.65401 R6 1.84109 0.00000 0.00001 -0.00002 -0.00002 1.84107 R7 2.55556 0.00000 0.00000 0.00001 0.00001 2.55557 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73566 -0.00001 0.00000 -0.00001 -0.00001 2.73565 R10 2.49454 0.00000 0.00000 -0.00001 -0.00001 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 -0.00001 -0.00001 2.49727 R13 2.46223 -0.00001 0.00000 -0.00002 -0.00002 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 -0.00001 0.00000 -0.00001 -0.00001 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93582 -0.00001 0.00001 -0.00003 -0.00003 2.93579 R19 2.06050 0.00000 0.00000 0.00001 0.00001 2.06051 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00001 0.00000 0.00001 2.95523 R22 2.88414 0.00000 0.00001 -0.00002 -0.00002 2.88412 R23 2.90171 0.00000 0.00001 -0.00002 -0.00001 2.90169 R24 2.84684 0.00000 0.00000 -0.00001 -0.00001 2.84683 R25 2.06379 0.00000 0.00000 0.00001 0.00001 2.06380 R26 2.06364 0.00000 0.00000 -0.00001 -0.00001 2.06363 R27 2.06424 0.00000 0.00000 0.00001 0.00001 2.06425 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 -0.00001 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00001 0.00001 2.71260 R33 2.64608 0.00000 0.00000 -0.00001 -0.00001 2.64607 R34 2.64534 0.00000 0.00000 -0.00001 0.00000 2.64534 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 -0.00001 -0.00001 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61940 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04842 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63379 0.00000 0.00000 0.00001 0.00001 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 -0.00001 -0.00001 2.61786 R46 2.04400 0.00000 0.00000 -0.00001 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00001 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 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0.00000 0.00000 -0.00001 0.00072 D123 -0.00875 0.00000 0.00002 -0.00001 0.00001 -0.00874 D124 -3.13976 0.00000 -0.00001 -0.00001 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001437 0.000006 NO RMS Displacement 0.000228 0.000004 NO Predicted change in Energy=-5.531402D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992913 7.927498 6.677108 2 9 0 -2.007169 10.812287 2.835711 3 9 0 2.411884 9.469772 -0.000238 4 8 0 1.072971 8.393379 4.470980 5 7 0 1.117310 11.169506 5.084496 6 7 0 2.151661 10.906314 5.914977 7 7 0 2.699883 12.550557 4.462648 8 7 0 -0.511351 7.358157 6.486189 9 7 0 3.789776 4.282091 11.978744 10 6 0 3.071523 11.759014 5.503524 11 6 0 1.464327 12.145092 4.227375 12 6 0 -0.104877 10.396049 5.145261 13 6 0 -0.064500 9.168967 4.193333 14 6 0 -1.365190 8.319349 4.372077 15 6 0 -1.373709 7.104166 3.433434 16 6 0 -1.499354 7.859187 5.800267 17 6 0 -2.209277 7.235534 8.040445 18 6 0 -0.890934 7.007080 7.765283 19 6 0 2.997868 4.744435 11.268544 20 6 0 0.109703 6.429031 8.681392 21 6 0 -0.108308 6.398723 10.064225 22 6 0 0.832912 5.843923 10.916397 23 6 0 2.017533 5.316324 10.389687 24 6 0 2.251233 5.348882 9.010589 25 6 0 1.300553 5.902507 8.167355 26 6 0 0.062365 9.652412 2.751282 27 6 0 1.187892 9.325590 1.997022 28 6 0 1.313131 9.799901 0.701481 29 6 0 0.352762 10.600493 0.105804 30 6 0 -0.775780 10.932706 0.846900 31 6 0 -0.899404 10.457774 2.141299 32 1 0 4.042529 11.816294 5.974766 33 1 0 0.795014 12.524472 3.468741 34 1 0 0.904901 7.946680 5.320323 35 1 0 -2.219808 8.956926 4.135769 36 1 0 -2.757792 7.021873 8.945653 37 1 0 -1.011431 6.825995 10.485810 38 1 0 0.658394 5.825927 11.985965 39 1 0 3.169911 4.940276 8.605515 40 1 0 1.475320 5.924048 7.098189 41 1 0 1.961250 8.705602 2.429995 42 1 0 0.485247 10.954107 -0.909402 43 1 0 -1.559141 11.555979 0.432650 44 1 0 -0.946154 11.045134 4.900606 45 1 0 -0.210340 10.061324 6.177553 46 1 0 -0.494502 6.482298 3.614545 47 1 0 -2.270291 6.502760 3.599820 48 1 0 -1.364990 7.426611 2.389872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904083 0.000000 3 F 8.727966 5.419685 0.000000 4 O 4.649243 4.244111 4.789895 0.000000 5 N 5.471834 3.866136 5.515391 2.843457 0.000000 6 N 5.993399 5.175576 6.092711 3.092498 1.352350 7 N 7.660577 5.274926 5.430610 4.464195 2.190556 8 N 2.553184 5.243517 7.421452 2.764567 4.375347 9 N 9.348860 12.642906 13.126562 8.980548 10.104910 10 C 7.268783 5.814347 5.997261 4.048192 2.083760 11 C 6.607290 3.970438 5.091946 3.779928 1.344190 12 C 4.096469 3.020925 5.802434 2.419229 1.447642 13 C 4.035590 2.884025 4.879446 1.404444 2.488575 14 C 2.848895 2.997882 5.891256 2.441288 3.846263 15 C 3.717677 3.809029 5.631777 2.953779 5.045609 16 C 1.733273 4.215123 7.178971 2.944354 4.279891 17 C 1.718018 6.318485 9.539367 4.985463 5.939693 18 C 2.539608 6.326630 8.790721 4.078134 5.342794 19 C 8.191620 11.531777 12.233464 7.951535 9.113753 20 C 3.986074 7.606974 9.482449 4.744904 6.035315 21 C 4.704323 8.679667 10.820172 6.054624 7.004300 22 C 6.078634 9.901928 11.610894 6.935471 7.902771 23 C 6.760624 10.171842 11.196302 6.737326 7.950798 24 C 6.292492 9.279649 9.909720 5.591540 7.111937 25 C 4.975467 7.967019 8.981649 4.463119 6.105643 26 C 5.265185 2.373901 3.622769 2.358782 2.976302 27 C 6.429385 3.622441 2.346911 2.646259 3.596874 28 C 7.599739 4.074832 1.344862 4.030521 4.596192 29 C 7.843499 3.614765 2.351544 4.944170 5.069091 30 C 6.923747 2.342261 3.608188 4.795833 4.647266 31 C 5.599879 1.354633 4.065336 3.685024 3.638146 32 H 8.069291 6.889161 6.623129 4.774515 3.125351 33 H 6.765662 3.344329 4.896863 4.260008 2.133183 34 H 4.127250 4.781752 5.735780 0.974255 3.238417 35 H 2.848827 2.275463 6.230741 3.357431 4.114845 36 H 2.453922 7.229250 10.618226 6.048014 6.864969 37 H 4.432357 8.683664 11.343096 6.555883 7.250642 38 H 6.777360 10.756215 12.649957 7.952276 8.740407 39 H 7.114959 9.724880 9.754482 5.780610 7.444061 40 H 4.914898 7.361475 7.989804 3.627906 5.630094 41 H 6.571693 4.511217 2.587095 2.247697 3.718795 42 H 8.877674 4.500903 2.596490 5.987592 6.030980 43 H 7.363073 2.555095 4.506516 5.765255 5.380746 44 H 4.130961 2.333187 6.146256 3.360543 2.075371 45 H 3.541960 3.867873 6.737291 2.709487 2.045848 46 H 4.208319 4.652262 5.517131 2.615852 5.169972 47 H 3.467242 4.384646 6.609564 3.938370 5.954714 48 H 4.613179 3.474761 4.914459 3.348030 5.237564 6 7 8 9 10 6 N 0.000000 7 N 2.261270 0.000000 8 N 4.472956 6.431777 0.000000 9 N 9.128692 11.227070 7.624305 0.000000 10 C 1.320052 1.359441 5.759354 9.917093 0.000000 11 C 2.203407 1.321497 5.649805 11.283538 2.088227 12 C 2.438195 3.602019 3.345459 9.962193 3.474988 13 C 3.300576 4.376013 2.955655 9.967428 4.273124 14 C 4.630461 5.868231 2.474349 10.036658 5.726770 15 C 5.748271 6.878706 3.182371 10.375355 6.761137 16 C 4.756895 6.436751 1.302947 8.885048 6.015781 17 C 6.083586 8.071552 2.305147 7.760261 7.401668 18 C 5.280629 7.384544 1.379645 6.862060 6.587678 19 C 8.206431 10.360722 6.482059 1.159854 9.079934 20 C 5.645237 7.872732 2.463311 5.387468 6.876041 21 C 6.530092 8.781154 3.726298 4.831208 7.722956 22 C 7.237479 9.492913 4.871005 3.508695 8.324595 23 C 7.161635 9.377074 5.079531 2.595300 8.154370 24 C 6.362215 8.529313 4.247546 3.509287 7.352699 25 C 5.552989 7.738188 2.868489 4.832045 6.673156 26 C 3.993294 4.276040 4.420666 11.308404 4.589950 27 C 4.333348 4.331955 5.187565 11.482223 4.665316 28 C 5.395166 4.861642 6.538631 12.796744 5.476283 29 C 6.089011 5.319193 7.208935 13.881713 6.153796 30 C 5.852863 5.269849 6.681983 13.747469 6.096611 31 C 4.873482 4.766893 5.351287 12.526084 5.363399 32 H 2.099290 2.151358 6.393306 9.637211 1.080834 33 H 3.231562 2.148734 6.123920 12.219885 3.147818 34 H 3.266108 5.015302 1.926492 8.129346 4.388816 35 H 5.106411 6.101180 3.316528 10.930756 6.141713 36 H 6.955330 8.969386 3.347917 7.718593 8.262547 37 H 6.895409 9.100711 4.065740 5.634881 8.113468 38 H 8.055872 10.295078 5.827828 3.491279 9.113000 39 H 6.623401 8.677595 4.887676 3.492293 7.491810 40 H 5.165307 7.235762 2.525484 5.645578 6.256009 41 H 4.126074 4.411455 4.937821 10.681271 4.472428 42 H 7.025053 6.025960 8.283649 14.884220 6.961488 43 H 6.651919 5.947214 7.440760 14.657170 6.870083 44 H 3.262618 3.968840 4.036945 10.875100 4.124908 45 H 2.522301 4.196019 2.737330 9.113412 3.755941 46 H 5.645005 6.909930 3.002291 9.651723 6.642929 47 H 6.656193 7.875465 3.486646 10.576490 7.732223 48 H 6.074663 6.861079 4.184878 11.331641 6.938818 11 12 13 14 15 11 C 0.000000 12 C 2.522710 0.000000 13 C 3.346011 1.553554 0.000000 14 C 4.760611 2.549291 1.563840 0.000000 15 C 5.839154 3.921324 2.560249 1.535510 0.000000 16 C 5.443011 2.968041 2.521223 1.506478 2.487517 17 C 7.220708 4.774876 4.810250 3.917150 4.684013 18 C 6.668074 4.355170 4.256239 3.668898 4.359749 19 C 10.329547 8.891702 8.888937 8.909408 9.277283 20 C 7.372017 5.318599 5.261204 4.931410 5.495215 21 C 8.340430 6.338362 6.491806 6.137516 6.787214 22 C 9.211212 7.409947 7.553864 7.333997 7.902666 23 C 9.214782 7.603436 7.587656 7.528121 7.942692 24 C 8.347864 6.779816 6.569750 6.589232 6.879381 25 C 7.383776 5.594659 5.322216 5.229861 5.568273 26 C 3.218354 2.512390 1.526213 2.538099 3.003531 27 C 3.605618 3.567708 2.533139 3.629274 3.682364 28 C 4.237299 4.702480 3.806438 4.778986 4.685046 29 C 4.539681 5.064322 4.351007 5.133815 5.126219 30 C 4.232678 4.383380 3.849066 4.427630 4.658905 31 C 3.575748 3.107872 2.562993 3.125090 3.625088 32 H 3.131870 4.461631 5.200916 6.636313 7.615651 33 H 1.080478 2.854944 3.538815 4.813061 5.838178 34 H 4.374261 2.655129 1.924534 2.488246 3.076076 35 H 4.872950 2.750106 2.166479 1.092116 2.154501 36 H 8.144680 5.732888 5.869274 4.953825 5.683926 37 H 8.578472 6.487572 6.780963 6.303410 7.067151 38 H 10.038780 8.262193 8.510206 8.263374 8.883081 39 H 8.601541 7.243138 6.914520 7.064507 7.216462 40 H 6.851502 5.129302 4.619386 4.608432 4.789579 41 H 3.912493 3.807777 2.725386 3.871185 3.833202 42 H 5.363163 6.108897 5.433862 6.185474 6.094094 43 H 4.887571 5.066461 4.698352 5.102203 5.371939 44 H 2.733782 1.090373 2.190332 2.807995 4.226893 45 H 3.309047 1.090316 2.180528 2.761865 4.198619 46 H 6.023272 4.220468 2.781741 2.169495 1.092029 47 H 6.795374 4.715412 3.510902 2.171540 1.092352 48 H 5.800475 4.242360 2.824810 2.173964 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431323 0.000000 18 C 2.226555 1.365992 0.000000 19 C 7.734904 6.613665 5.702209 0.000000 20 C 3.596567 2.537505 1.474677 4.227614 0.000000 21 C 4.716917 3.034799 2.503545 3.719595 1.400241 22 C 5.972901 4.411643 3.775460 2.453552 2.420874 23 C 6.316441 5.202713 4.266771 1.435446 2.792168 24 C 5.538475 4.939310 3.764787 2.453810 2.421000 25 C 4.155861 3.756590 2.486837 3.720132 1.399852 26 C 3.866643 6.243149 5.748632 10.259102 6.749714 27 C 4.882243 7.240998 6.555138 10.498767 7.364329 28 C 6.137919 8.534853 7.909175 11.834648 8.745855 29 C 6.585742 8.991414 8.551433 12.880092 9.539438 30 C 5.874173 8.214078 7.955364 12.694321 9.080001 31 C 4.527763 6.848249 6.598223 11.451532 7.747379 32 H 6.811872 8.020939 7.118535 8.895313 7.198301 33 H 5.697808 7.609146 7.193351 11.234699 8.049582 34 H 2.453252 4.195581 3.175799 7.072214 3.772583 35 H 2.120056 4.267293 4.329108 9.790082 5.699084 36 H 3.489730 1.079778 2.208767 6.611367 2.940038 37 H 4.822848 2.753610 2.729208 4.584762 2.161121 38 H 6.859511 5.077171 4.648624 2.675342 3.403675 39 H 6.179926 5.875642 4.633371 2.675757 3.403971 40 H 3.778630 4.022946 2.686472 4.593638 2.150918 41 H 4.904175 7.143637 6.283727 9.740912 6.905865 42 H 7.650936 10.059225 9.629281 13.898765 10.611347 43 H 6.517757 8.773110 8.654853 13.586025 9.854561 44 H 3.356438 5.095794 4.951292 9.787990 6.059503 45 H 2.579400 3.930802 3.508917 8.029950 4.423255 46 H 2.771810 4.805872 4.202520 8.590723 5.103022 47 H 2.697445 4.501092 4.416792 9.468608 5.611790 48 H 3.440345 5.716495 5.412558 10.249850 6.538587 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407636 1.399682 0.000000 24 C 2.789220 2.426686 1.399138 0.000000 25 C 2.414381 2.789149 2.407578 1.386123 0.000000 26 C 8.005921 9.042535 8.998310 7.905090 6.702891 27 C 8.679081 9.581402 9.338058 8.132344 7.057138 28 C 10.062280 10.964711 10.698597 9.472744 8.421942 29 C 10.818392 11.820509 11.681274 10.510890 9.378592 30 C 10.293765 11.396419 11.419769 10.343486 9.121574 31 C 8.937252 10.064337 10.147853 9.122195 7.867885 32 H 7.956331 8.389909 8.114293 7.365621 6.877409 33 H 9.046613 10.004936 10.067345 9.182687 8.135291 34 H 5.091893 5.978529 5.818519 4.709482 3.527148 35 H 6.793337 8.061439 8.385734 7.534723 6.162475 36 H 2.942666 4.261989 5.272367 5.281424 4.281225 37 H 1.084401 2.133418 3.385700 3.873385 3.401960 38 H 2.146862 1.083862 2.157558 3.408456 3.872986 39 H 3.873193 3.408565 2.157002 1.083980 2.147643 40 H 3.395669 3.872703 3.390765 2.142460 1.083570 41 H 8.239310 9.026703 8.651420 7.392961 6.419592 42 H 11.896400 12.887373 12.720138 11.530112 10.419737 43 H 11.021318 12.176143 12.282853 11.252913 9.998263 44 H 6.996719 8.149074 8.469516 7.717676 6.493532 45 H 5.341468 6.428957 6.724620 6.024329 4.851584 46 H 6.461772 7.448932 7.319314 6.159625 4.928129 47 H 6.817149 7.974725 8.117596 7.145071 5.828688 48 H 7.844202 8.946358 8.938222 7.824828 6.542731 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405795 1.385310 0.000000 29 C 2.825197 2.428894 1.384950 0.000000 30 C 2.443012 2.785967 2.380745 1.390394 0.000000 31 C 1.394879 2.378963 2.720512 2.394061 1.384309 32 H 5.560121 5.493178 6.270804 7.038271 7.091674 33 H 3.049631 3.543043 3.917838 3.899567 3.446035 34 H 3.196774 3.609128 4.993474 5.876971 5.634941 35 H 2.758409 4.040120 4.998660 5.055695 4.099461 36 H 7.296798 8.316189 9.605010 10.031201 9.209385 37 H 8.304492 9.118361 10.487172 11.128898 10.479942 38 H 10.013822 10.597499 11.981683 12.807347 12.337537 39 H 8.132227 8.175056 9.462417 10.593369 10.567582 40 H 5.898537 6.137996 7.481070 8.486620 8.320619 41 H 2.146029 1.081634 2.145998 3.402897 3.867495 42 H 3.908177 3.404862 2.147680 1.083162 2.162232 43 H 3.410117 3.868861 3.377281 2.162210 1.083387 44 H 2.752523 3.992716 4.928248 4.987486 4.058842 45 H 3.461346 4.469138 5.690050 6.121595 5.430919 46 H 3.332409 3.678470 4.770741 5.476190 5.248343 47 H 4.010188 4.743033 5.666782 5.989989 5.425546 48 H 2.668735 3.205878 3.956703 4.270967 3.875645 31 32 33 34 35 31 C 0.000000 32 H 6.400293 0.000000 33 H 2.984023 4.162695 0.000000 34 H 4.434784 5.024631 4.939293 0.000000 35 H 2.823813 7.125641 4.718206 3.491071 0.000000 36 H 7.845906 8.834987 8.538009 5.235800 5.212374 37 H 9.101276 8.413982 9.218196 5.622323 6.806178 38 H 10.990823 9.136267 10.836618 6.999225 8.928202 39 H 9.422749 7.413631 9.462907 4.996120 8.072247 40 H 7.124938 6.524661 7.563154 2.752675 5.623899 41 H 3.367016 5.154952 4.125877 3.169516 4.522618 42 H 3.386796 7.796755 4.661559 6.930383 6.062987 43 H 2.135600 7.884258 3.962054 6.556516 4.572160 44 H 2.821516 5.160956 2.696358 3.633591 2.562769 45 H 4.113797 4.605207 3.796775 2.539749 3.070267 46 H 4.258968 7.389641 6.179965 2.648097 3.061395 47 H 4.432691 8.586368 6.758276 3.889329 2.512513 48 H 3.076769 7.833392 5.640723 3.743050 2.474012 36 37 38 39 40 36 H 0.000000 37 H 2.336713 0.000000 38 H 4.726956 2.457421 0.000000 39 H 6.291772 4.957324 4.303433 0.000000 40 H 4.747376 4.298071 4.956547 2.472140 0.000000 41 H 8.219373 8.790103 10.065115 7.333184 5.455749 42 H 11.095128 12.211970 13.878715 11.571829 9.508062 43 H 9.719367 11.123792 13.085490 11.529405 9.238831 44 H 5.985905 6.999992 8.945223 8.242428 6.076053 45 H 4.836336 5.447034 7.240921 6.598956 4.561367 46 H 5.816728 6.899247 8.475887 6.380872 4.040744 47 H 5.393057 7.007572 8.908577 7.556066 5.157818 48 H 6.714312 8.125882 9.936865 8.085877 5.700290 41 42 43 44 45 41 H 0.000000 42 H 4.287882 0.000000 43 H 4.950474 2.518506 0.000000 44 H 4.475525 5.984429 4.538651 0.000000 45 H 4.538499 7.176757 6.087460 1.771975 0.000000 46 H 3.518090 6.436077 6.082775 4.762081 4.411256 47 H 4.911919 6.909455 6.005974 4.906990 4.852987 48 H 3.563888 5.172215 4.573848 4.424129 4.756202 46 47 48 46 H 0.000000 47 H 1.775968 0.000000 48 H 1.774628 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319171 0.0729739 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4800757319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4376196616 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000234 0.000031 -0.000002 Rot= 1.000000 0.000000 -0.000002 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1831. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3457 3381. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1831. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 3634 726. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003402 0.000001175 0.000000530 2 9 0.000001070 0.000001150 0.000000454 3 9 0.000000245 -0.000001321 -0.000001807 4 8 0.000004372 -0.000001176 0.000002254 5 7 -0.000002055 0.000002949 0.000002096 6 7 0.000004690 -0.000002422 -0.000002469 7 7 0.000004270 -0.000002839 -0.000001195 8 7 -0.000002041 0.000001414 -0.000002903 9 7 0.000001104 -0.000002777 -0.000001434 10 6 0.000002085 0.000001755 0.000001810 11 6 0.000000796 -0.000004091 -0.000001269 12 6 0.000001494 0.000000985 -0.000000823 13 6 -0.000004312 0.000000795 0.000000950 14 6 -0.000000273 0.000003309 0.000000094 15 6 -0.000004858 0.000000038 -0.000001374 16 6 0.000001331 0.000004368 0.000003619 17 6 0.000001682 0.000003770 0.000000039 18 6 -0.000000411 -0.000002271 0.000001750 19 6 -0.000003107 -0.000002873 -0.000003344 20 6 -0.000001355 0.000000753 -0.000001330 21 6 -0.000000289 -0.000001209 0.000002572 22 6 -0.000001802 0.000000318 0.000000505 23 6 0.000002251 -0.000001989 -0.000000562 24 6 -0.000000757 -0.000001413 -0.000003184 25 6 0.000003937 -0.000002286 -0.000001687 26 6 0.000000354 0.000000333 -0.000001344 27 6 -0.000000350 -0.000000883 -0.000000574 28 6 -0.000003302 0.000001451 0.000001591 29 6 -0.000001312 0.000000754 -0.000000758 30 6 -0.000000080 0.000001398 0.000000965 31 6 -0.000001082 0.000003057 -0.000000395 32 1 0.000002680 -0.000002596 -0.000000862 33 1 0.000002271 0.000001249 0.000001400 34 1 -0.000000189 -0.000001631 0.000000513 35 1 -0.000000710 0.000000579 0.000002655 36 1 0.000000449 0.000001536 0.000000648 37 1 0.000001639 -0.000000422 0.000001004 38 1 0.000000299 -0.000000856 -0.000000152 39 1 -0.000000375 -0.000002437 -0.000002262 40 1 -0.000000367 -0.000001664 0.000000145 41 1 -0.000001343 -0.000000511 -0.000000409 42 1 -0.000001088 0.000000779 0.000000477 43 1 -0.000000383 0.000002001 0.000001433 44 1 0.000001476 -0.000000929 0.000002535 45 1 0.000000370 -0.000000057 -0.000000204 46 1 -0.000000934 0.000000234 0.000000090 47 1 -0.000000830 0.000002251 0.000000207 48 1 -0.000001858 0.000000253 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004858 RMS 0.000001887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005964 RMS 0.000001033 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -4.88D-09 DEPred=-5.53D-09 R= 8.82D-01 Trust test= 8.82D-01 RLast= 8.19D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00211 0.00296 0.00347 0.00715 0.00884 Eigenvalues --- 0.00936 0.01104 0.01333 0.01480 0.01633 Eigenvalues --- 0.01798 0.01873 0.02039 0.02104 0.02116 Eigenvalues --- 0.02156 0.02163 0.02189 0.02192 0.02198 Eigenvalues --- 0.02212 0.02218 0.02222 0.02234 0.02243 Eigenvalues --- 0.02252 0.02267 0.02277 0.02286 0.02359 Eigenvalues --- 0.02420 0.02463 0.02531 0.02718 0.03054 Eigenvalues --- 0.04393 0.04665 0.04971 0.05147 0.05523 Eigenvalues --- 0.05558 0.05627 0.05911 0.06060 0.06599 Eigenvalues --- 0.06947 0.08394 0.08459 0.09512 0.12673 Eigenvalues --- 0.15520 0.15645 0.15875 0.15960 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16017 0.16029 0.16180 0.16833 0.17812 Eigenvalues --- 0.18783 0.19409 0.20614 0.22019 0.22190 Eigenvalues --- 0.22581 0.22939 0.23246 0.23352 0.23774 Eigenvalues --- 0.24089 0.24404 0.24702 0.24970 0.25008 Eigenvalues --- 0.25026 0.25105 0.25479 0.25880 0.26001 Eigenvalues --- 0.27344 0.27911 0.29163 0.29837 0.30288 Eigenvalues --- 0.31120 0.32808 0.34484 0.34526 0.34591 Eigenvalues --- 0.34619 0.34710 0.34828 0.35060 0.35346 Eigenvalues --- 0.35437 0.35505 0.35559 0.35570 0.35603 Eigenvalues --- 0.35608 0.35812 0.35920 0.36062 0.36473 Eigenvalues --- 0.39119 0.40226 0.40503 0.42077 0.42582 Eigenvalues --- 0.43082 0.43698 0.44875 0.45847 0.46600 Eigenvalues --- 0.46806 0.46984 0.47094 0.47565 0.47678 Eigenvalues --- 0.47830 0.48233 0.50160 0.50521 0.52215 Eigenvalues --- 0.52933 0.53491 0.54105 0.56004 0.59731 Eigenvalues --- 0.63831 0.66904 1.28184 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.46874304D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.90585 0.07725 0.01907 0.00714 -0.00932 Iteration 1 RMS(Cart)= 0.00005289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27541 0.00000 0.00000 0.00001 0.00000 3.27542 R2 3.24658 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54142 0.00000 0.00000 0.00001 0.00001 2.54143 R5 2.65401 0.00001 0.00000 0.00002 0.00002 2.65403 R6 1.84107 0.00000 0.00000 0.00000 0.00000 1.84107 R7 2.55557 0.00000 0.00000 0.00001 0.00001 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00001 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 -0.00001 -0.00001 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 -0.00001 0.00000 2.93579 R19 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88412 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90169 0.00000 0.00000 0.00001 0.00001 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06363 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R33 2.64607 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 3.10869 D107 -3.13278 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00001 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00239 0.00000 0.00000 0.00001 0.00000 0.00240 D112 -3.13720 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00084 0.00000 0.00000 0.00000 0.00001 -0.00083 D116 3.14020 0.00000 0.00000 0.00000 0.00001 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13175 0.00000 0.00000 0.00001 0.00001 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00874 0.00000 0.00000 0.00001 0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-8.195399D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927569 6.677133 2 9 0 -2.007171 10.812274 2.835690 3 9 0 2.411875 9.469738 -0.000254 4 8 0 1.072996 8.393421 4.471011 5 7 0 1.117298 11.169557 5.084492 6 7 0 2.151657 10.906375 5.914973 7 7 0 2.699894 12.550562 4.462589 8 7 0 -0.511346 7.358182 6.486203 9 7 0 3.789753 4.282008 11.978728 10 6 0 3.071517 11.759075 5.503513 11 6 0 1.464332 12.145100 4.227331 12 6 0 -0.104881 10.396083 5.145253 13 6 0 -0.064490 9.168992 4.193338 14 6 0 -1.365177 8.319369 4.372093 15 6 0 -1.373698 7.104163 3.433472 16 6 0 -1.499339 7.859239 5.800292 17 6 0 -2.209264 7.235590 8.040463 18 6 0 -0.890928 7.007100 7.765297 19 6 0 2.997842 4.744357 11.268536 20 6 0 0.109704 6.429024 8.681399 21 6 0 -0.108343 6.398633 10.064226 22 6 0 0.832870 5.843816 10.916393 23 6 0 2.017518 5.316272 10.389685 24 6 0 2.251254 5.348908 9.010594 25 6 0 1.300584 5.902554 8.167365 26 6 0 0.062372 9.652417 2.751277 27 6 0 1.187897 9.325587 1.997017 28 6 0 1.313124 9.799879 0.701469 29 6 0 0.352748 10.600454 0.105778 30 6 0 -0.775790 10.932675 0.846876 31 6 0 -0.899404 10.457766 2.141285 32 1 0 4.042523 11.816363 5.974753 33 1 0 0.795026 12.524471 3.468688 34 1 0 0.904932 7.946722 5.320355 35 1 0 -2.219804 8.956933 4.135783 36 1 0 -2.757779 7.021940 8.945673 37 1 0 -1.011485 6.825855 10.485817 38 1 0 0.658321 5.825759 11.985956 39 1 0 3.169952 4.940344 8.605520 40 1 0 1.475382 5.924151 7.098206 41 1 0 1.961260 8.705610 2.429995 42 1 0 0.485224 10.954048 -0.909436 43 1 0 -1.559159 11.555933 0.432620 44 1 0 -0.946169 11.045150 4.900596 45 1 0 -0.210346 10.061360 6.177546 46 1 0 -0.494486 6.482302 3.614594 47 1 0 -2.270273 6.502753 3.599877 48 1 0 -1.364986 7.426573 2.389899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904067 0.000000 3 F 8.727966 5.419682 0.000000 4 O 4.649248 4.244120 4.789913 0.000000 5 N 5.471811 3.866144 5.515430 2.843458 0.000000 6 N 5.993383 5.175586 6.092746 3.092487 1.352354 7 N 7.660559 5.274932 5.430599 4.464155 2.190559 8 N 2.553188 5.243519 7.421457 2.764572 4.375369 9 N 9.348871 12.642937 13.126580 8.980552 10.104991 10 C 7.268767 5.814360 5.997304 4.048181 2.083766 11 C 6.607270 3.970444 5.091943 3.779897 1.344188 12 C 4.096445 3.020928 5.802450 2.419225 1.447645 13 C 4.035586 2.884024 4.879452 1.404453 2.488582 14 C 2.848895 2.997877 5.891256 2.441303 3.846267 15 C 3.717681 3.809032 5.631784 2.953808 5.045628 16 C 1.733276 4.215112 7.178972 2.944358 4.279879 17 C 1.718019 6.318479 9.539365 4.985459 5.939687 18 C 2.539616 6.326640 8.790727 4.078138 5.342821 19 C 8.191630 11.531811 12.233487 7.951544 9.113838 20 C 3.986084 7.606994 9.482459 4.744908 6.035366 21 C 4.704329 8.679719 10.820211 6.054651 7.004403 22 C 6.078640 9.901979 11.610933 6.935496 7.902879 23 C 6.760636 10.171873 11.196322 6.737334 7.950874 24 C 6.292510 9.279655 9.909714 5.591527 7.111968 25 C 4.975488 7.967017 8.981635 4.463099 6.105655 26 C 5.265181 2.373901 3.622770 2.358795 2.976319 27 C 6.429386 3.622440 2.346912 2.646276 3.596903 28 C 7.599734 4.074826 1.344865 4.030538 4.596223 29 C 7.843493 3.614762 2.351545 4.944189 5.069123 30 C 6.923737 2.342259 3.608189 4.795849 4.647288 31 C 5.599870 1.354631 4.065336 3.685038 3.638159 32 H 8.069278 6.889174 6.623170 4.774501 3.125359 33 H 6.765650 3.344341 4.896852 4.259987 2.133184 34 H 4.127264 4.781767 5.735794 0.974254 3.238426 35 H 2.848812 2.275466 6.230749 3.357448 4.114852 36 H 2.453919 7.229242 10.618223 6.048009 6.864960 37 H 4.432364 8.683742 11.343157 6.555930 7.250777 38 H 6.777361 10.756280 12.650011 7.952311 8.740540 39 H 7.114979 9.724871 9.754458 5.780583 7.444067 40 H 4.914929 7.361452 7.989765 3.627860 5.630058 41 H 6.571700 4.511216 2.587094 2.247714 3.718826 42 H 8.877666 4.500900 2.596493 5.987611 6.031015 43 H 7.363056 2.555091 4.506518 5.765269 5.380765 44 H 4.130920 2.333194 6.146277 3.360541 2.075377 45 H 3.541929 3.867875 6.737305 2.709474 2.045850 46 H 4.208327 4.652265 5.517140 2.615880 5.169992 47 H 3.467246 4.384652 6.609573 3.938394 5.954728 48 H 4.613185 3.474781 4.914472 3.348071 5.237604 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472982 6.431787 0.000000 9 N 9.128786 11.227160 7.624311 0.000000 10 C 1.320052 1.359440 5.759379 9.917197 0.000000 11 C 2.203404 1.321499 5.649814 11.283615 2.088229 12 C 2.438203 3.602024 3.345475 9.962252 3.474997 13 C 3.300581 4.375995 2.955663 9.967452 4.273128 14 C 4.630465 5.868218 2.474343 10.036657 5.726774 15 C 5.748286 6.878699 3.182348 10.375315 6.761154 16 C 4.756886 6.436731 1.302944 8.885052 6.015772 17 C 6.083585 8.071551 2.305142 7.760269 7.401667 18 C 5.280661 7.384568 1.379646 6.862062 6.587708 19 C 8.206530 10.360816 6.482066 1.159854 9.080043 20 C 5.645296 7.872780 2.463315 5.387468 6.876099 21 C 6.530211 8.781273 3.726311 4.831208 7.723079 22 C 7.237605 9.493040 4.871017 3.508697 8.324728 23 C 7.161724 9.377155 5.079539 2.595299 8.154464 24 C 6.362251 8.529329 4.247551 3.509284 7.352733 25 C 5.553002 7.738181 2.868492 4.832041 6.673166 26 C 3.993306 4.276021 4.420672 11.308426 4.589963 27 C 4.333370 4.331932 5.187572 11.482243 4.665340 28 C 5.395192 4.861627 6.538634 12.796764 5.476315 29 C 6.089039 5.319193 7.208939 13.881740 6.153832 30 C 5.852883 5.269850 6.681986 13.747497 6.096636 31 C 4.873494 4.766885 5.351292 12.526111 5.363413 32 H 2.099292 2.151358 6.393332 9.637329 1.080834 33 H 3.231562 2.148730 6.123933 12.219958 3.147818 34 H 3.266105 5.015276 1.926506 8.129345 4.388812 35 H 5.106419 6.101180 3.316521 10.930759 6.141723 36 H 6.955326 8.969387 3.347912 7.718602 8.262542 37 H 6.895559 9.100872 4.065762 5.634876 8.113625 38 H 8.056026 10.295244 5.827841 3.491286 9.113167 39 H 6.623406 8.677572 4.887678 3.492290 7.491811 40 H 5.165264 7.235691 2.525486 5.645568 6.255959 41 H 4.126098 4.411425 4.937830 10.681289 4.472452 42 H 7.025085 6.025967 8.283651 14.884247 6.961530 43 H 6.651938 5.947224 7.440760 14.657199 6.870108 44 H 3.262629 3.968865 4.036949 10.875155 4.124924 45 H 2.522311 4.196033 2.737343 9.113474 3.755952 46 H 5.645020 6.909916 3.002264 9.651670 6.642946 47 H 6.656202 7.875457 3.486611 10.576425 7.732236 48 H 6.074698 6.861090 4.184864 11.331605 6.938856 11 12 13 14 15 11 C 0.000000 12 C 2.522712 0.000000 13 C 3.345994 1.553552 0.000000 14 C 4.760599 2.549287 1.563841 0.000000 15 C 5.839150 3.921330 2.560262 1.535515 0.000000 16 C 5.442991 2.968023 2.521218 1.506476 2.487521 17 C 7.220705 4.774870 4.810246 3.917142 4.683995 18 C 6.668096 4.355192 4.256250 3.668896 4.359724 19 C 10.329628 8.891765 8.888965 8.909409 9.277244 20 C 7.372060 5.318640 5.261222 4.931409 5.495182 21 C 8.340536 6.338447 6.491852 6.137528 6.787178 22 C 9.211324 7.410032 7.553908 7.334006 7.902627 23 C 9.214853 7.603493 7.587682 7.528122 7.942656 24 C 8.347879 6.779838 6.569754 6.589227 6.879352 25 C 7.383771 5.594666 5.322211 5.229854 5.568248 26 C 3.218337 2.512396 1.526215 2.538101 3.003546 27 C 3.605603 3.567720 2.533145 3.629277 3.682377 28 C 4.237291 4.702491 3.806441 4.778984 4.685055 29 C 4.539686 5.064336 4.351013 5.133815 5.126228 30 C 4.232682 4.383389 3.849069 4.427629 4.658914 31 C 3.575742 3.107877 2.562995 3.125091 3.625101 32 H 3.131872 4.461640 5.200920 6.636318 7.615668 33 H 1.080478 2.854951 3.538803 4.813055 5.838180 34 H 4.374244 2.655137 1.924550 2.488265 3.076099 35 H 4.872951 2.750105 2.166486 1.092116 2.154506 36 H 8.144676 5.732879 5.869270 4.953817 5.683907 37 H 8.578618 6.487686 6.781031 6.303436 7.067122 38 H 10.038924 8.262297 8.510262 8.263386 8.883040 39 H 8.601523 7.243139 6.914509 7.064497 7.216436 40 H 6.851442 5.129272 4.619357 4.608421 4.789567 41 H 3.912473 3.807790 2.725393 3.871190 3.833216 42 H 5.363174 6.108912 5.433867 6.185472 6.094100 43 H 4.887581 5.066468 4.698354 5.102198 5.371943 44 H 2.733805 1.090372 2.190329 2.807983 4.226892 45 H 3.309056 1.090316 2.180522 2.761853 4.198612 46 H 6.023264 4.220473 2.781753 2.169498 1.092030 47 H 6.795370 4.715413 3.510912 2.171545 1.092351 48 H 5.800491 4.242385 2.824838 2.173977 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226556 1.365992 0.000000 19 C 7.734909 6.613671 5.702212 0.000000 20 C 3.596569 2.537511 1.474679 4.227614 0.000000 21 C 4.716925 3.034795 2.503547 3.719593 1.400243 22 C 5.972908 4.411642 3.775463 2.453552 2.420876 23 C 6.316446 5.202721 4.266774 1.435445 2.792169 24 C 5.538479 4.939326 3.764794 2.453808 2.421003 25 C 4.155866 3.756610 2.486846 3.720130 1.399856 26 C 3.866642 6.243146 5.748641 10.259129 6.749729 27 C 4.882244 7.240997 6.555147 10.498791 7.364342 28 C 6.137917 8.534849 7.909180 11.834673 8.745866 29 C 6.585740 8.991410 8.551441 12.880122 9.539453 30 C 5.874169 8.214072 7.955372 12.694352 9.080018 31 C 4.527758 6.848245 6.598233 11.451562 7.747397 32 H 6.811865 8.020941 7.118568 8.895435 7.198363 33 H 5.697796 7.609149 7.193377 11.234776 8.049627 34 H 2.453265 4.195583 3.175806 7.072218 3.772587 35 H 2.120045 4.267278 4.329103 9.790086 5.699084 36 H 3.489723 1.079778 2.208765 6.611373 2.940043 37 H 4.822865 2.753600 2.729215 4.584756 2.161126 38 H 6.859518 5.077163 4.648624 2.675347 3.403676 39 H 6.179930 5.875662 4.633379 2.675758 3.403974 40 H 3.778639 4.022977 2.686487 4.593631 2.150924 41 H 4.904181 7.143640 6.283738 9.740936 6.905878 42 H 7.650933 10.059219 9.629288 13.898795 10.611360 43 H 6.517747 8.773100 8.654859 13.586056 9.854576 44 H 3.356408 5.095775 4.951304 9.788047 6.059535 45 H 2.579372 3.930790 3.508939 8.030017 4.423300 46 H 2.771816 4.805854 4.202489 8.590672 5.102979 47 H 2.697447 4.501064 4.416750 9.468543 5.611736 48 H 3.440353 5.716481 5.412540 10.249817 6.538561 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407636 1.399684 0.000000 24 C 2.789222 2.426689 1.399138 0.000000 25 C 2.414384 2.789151 2.407577 1.386122 0.000000 26 C 8.005965 9.042579 8.998334 7.905090 6.702884 27 C 8.679122 9.581443 9.338080 8.132341 7.057127 28 C 10.062320 10.964751 10.698618 9.472740 8.421930 29 C 10.818438 11.820555 11.681300 10.510890 9.378584 30 C 10.293812 11.396467 11.419796 10.343488 9.121568 31 C 8.937301 10.064385 10.147881 9.122197 7.867881 32 H 7.956462 8.390054 8.114398 7.365661 6.877421 33 H 9.046718 10.005044 10.067413 9.182703 8.135290 34 H 5.091917 5.978550 5.818523 4.709468 3.527128 35 H 6.793350 8.061451 8.385737 7.534719 6.162468 36 H 2.942649 4.261980 5.272375 5.281445 4.281250 37 H 1.084400 2.133411 3.385697 3.873387 3.401966 38 H 2.146859 1.083863 2.157562 3.408460 3.872988 39 H 3.873196 3.408570 2.157005 1.083981 2.147642 40 H 3.395673 3.872704 3.390761 2.142454 1.083569 41 H 8.239350 9.026743 8.651441 7.392958 6.419582 42 H 11.896444 12.887419 12.720164 11.530111 10.419727 43 H 11.021364 12.176190 12.282880 11.252913 9.998256 44 H 6.996796 8.149152 8.469567 7.717692 6.493533 45 H 5.341560 6.429048 6.724682 6.024354 4.851593 46 H 6.461723 7.448880 7.319266 6.159586 4.928094 47 H 6.817081 7.974654 8.117535 7.145028 5.828653 48 H 7.844177 8.946329 8.938192 7.824800 6.542707 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405793 1.385309 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443014 2.785969 2.380742 1.390394 0.000000 31 C 1.394880 2.378963 2.720508 2.394061 1.384309 32 H 5.560132 5.493199 6.270834 7.038305 7.091697 33 H 3.049615 3.543024 3.917822 3.899565 3.446037 34 H 3.196790 3.609143 4.993488 5.876990 5.634958 35 H 2.758420 4.040130 4.998666 5.055702 4.099469 36 H 7.296794 8.316188 9.605005 10.031196 9.209378 37 H 8.304561 9.118425 10.487235 11.128968 10.480014 38 H 10.013879 10.597554 11.981739 12.807409 12.337600 39 H 8.132211 8.175036 9.462395 10.593352 10.567567 40 H 5.898504 6.137959 7.481032 8.486587 8.320590 41 H 2.146029 1.081634 2.145998 3.402900 3.867496 42 H 3.908179 3.404865 2.147682 1.083161 2.162231 43 H 3.410119 3.868863 3.377280 2.162211 1.083387 44 H 2.752532 3.992732 4.928264 4.987507 4.058858 45 H 3.461347 4.469146 5.690058 6.121606 5.430926 46 H 3.332422 3.678483 4.770752 5.476200 5.248353 47 H 4.010205 4.743047 5.666794 5.990002 5.425560 48 H 2.668769 3.205905 3.956723 4.270988 3.875671 31 32 33 34 35 31 C 0.000000 32 H 6.400306 0.000000 33 H 2.984018 4.162694 0.000000 34 H 4.434801 5.024624 4.939285 0.000000 35 H 2.823824 7.125651 4.718214 3.491091 0.000000 36 H 7.845901 8.834986 8.538012 5.235801 5.212356 37 H 9.101349 8.414147 9.218341 5.622366 6.806207 38 H 10.990885 9.136450 10.836757 6.999253 8.928218 39 H 9.422736 7.413634 9.462891 4.996092 8.072237 40 H 7.124910 6.524609 7.563102 2.752628 5.623888 41 H 3.367017 5.154973 4.125855 3.169530 4.522629 42 H 3.386795 7.796796 4.661563 6.930401 6.062992 43 H 2.135600 7.884283 3.962065 6.556532 4.572163 44 H 2.821526 5.160973 2.696389 3.633598 2.562759 45 H 4.113799 4.605220 3.796788 2.539748 3.070257 46 H 4.258980 7.389657 6.179963 2.648116 3.061399 47 H 4.432708 8.586378 6.758281 3.889346 2.512517 48 H 3.076801 7.833428 5.640745 3.743081 2.474031 36 37 38 39 40 36 H 0.000000 37 H 2.336672 0.000000 38 H 4.726935 2.457410 0.000000 39 H 6.291800 4.957327 4.303440 0.000000 40 H 4.747413 4.298080 4.956549 2.472133 0.000000 41 H 8.219376 8.790163 10.065167 7.333163 5.455711 42 H 11.095121 12.212039 13.878777 11.571810 9.508028 43 H 9.719355 11.123865 13.085553 11.529390 9.238802 44 H 5.985883 7.000100 8.945321 8.242426 6.076021 45 H 4.836323 5.447157 7.241031 6.598961 4.561337 46 H 5.816710 6.899205 8.475832 6.380838 4.040726 47 H 5.393028 7.007504 8.908496 7.556033 5.157811 48 H 6.714297 8.125867 9.936835 8.085849 5.700274 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950475 2.518508 0.000000 44 H 4.475541 5.984451 4.538664 0.000000 45 H 4.538509 7.176769 6.087465 1.771970 0.000000 46 H 3.518106 6.436085 6.082781 4.762080 4.411249 47 H 4.911933 6.909464 6.005983 4.906984 4.852975 48 H 3.563911 5.172230 4.573867 4.424151 4.756214 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774625 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319173 0.0729734 0.0655463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4766444994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4341884664 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000111 0.000008 0.000003 Rot= 1.000000 0.000000 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3672 3560. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3673 3672. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000455 0.000001522 0.000001564 2 9 0.000000289 0.000001990 0.000001387 3 9 -0.000001441 -0.000000567 -0.000000573 4 8 0.000000684 0.000000761 -0.000001777 5 7 0.000001573 -0.000001453 0.000000333 6 7 0.000000260 0.000001013 0.000002755 7 7 0.000000913 0.000000457 0.000001492 8 7 0.000000152 0.000000327 -0.000001005 9 7 0.000000757 -0.000003565 -0.000001274 10 6 0.000003169 -0.000004296 -0.000004217 11 6 0.000002324 -0.000001180 -0.000001920 12 6 0.000002461 0.000001933 0.000000119 13 6 -0.000001002 -0.000001209 0.000001856 14 6 0.000000175 0.000002664 -0.000000262 15 6 -0.000002903 0.000000749 -0.000000184 16 6 -0.000000581 0.000001095 0.000001030 17 6 0.000001219 0.000001916 0.000001415 18 6 -0.000000773 -0.000000211 0.000001249 19 6 -0.000001730 -0.000001694 -0.000002891 20 6 -0.000000599 0.000000254 -0.000001199 21 6 0.000000134 -0.000000535 0.000000812 22 6 -0.000000647 -0.000000656 0.000000227 23 6 0.000001277 -0.000002413 -0.000000638 24 6 -0.000000554 -0.000001652 -0.000001972 25 6 0.000000434 -0.000000984 -0.000001110 26 6 0.000000704 -0.000000059 -0.000000446 27 6 -0.000001412 -0.000000143 0.000000198 28 6 -0.000000973 0.000000301 -0.000001093 29 6 -0.000001003 0.000000622 0.000000609 30 6 -0.000000492 0.000001414 0.000001076 31 6 -0.000000403 0.000001378 -0.000000482 32 1 0.000002080 -0.000002665 -0.000000660 33 1 0.000001942 0.000000476 0.000000736 34 1 -0.000002097 -0.000000836 -0.000000102 35 1 0.000000106 0.000001448 0.000001148 36 1 0.000000121 0.000001479 0.000000911 37 1 0.000001236 -0.000000152 0.000000380 38 1 0.000000777 -0.000001097 -0.000000535 39 1 -0.000000857 -0.000002219 -0.000001739 40 1 -0.000000839 -0.000001191 -0.000000540 41 1 -0.000001031 -0.000000756 -0.000000234 42 1 -0.000000800 0.000000760 0.000000254 43 1 -0.000000127 0.000001877 0.000001441 44 1 0.000001627 0.000000304 0.000002029 45 1 0.000000818 0.000000135 0.000000172 46 1 -0.000001246 0.000000698 0.000000295 47 1 -0.000001443 0.000002341 0.000000759 48 1 -0.000001827 0.000001625 0.000000605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004296 RMS 0.000001380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002389 RMS 0.000000450 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -9.12D-10 DEPred=-8.20D-10 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.60D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00204 0.00296 0.00337 0.00582 0.00806 Eigenvalues --- 0.00904 0.01100 0.01305 0.01499 0.01632 Eigenvalues --- 0.01799 0.01867 0.02077 0.02102 0.02127 Eigenvalues --- 0.02157 0.02164 0.02190 0.02192 0.02203 Eigenvalues --- 0.02213 0.02219 0.02223 0.02238 0.02243 Eigenvalues --- 0.02252 0.02268 0.02276 0.02293 0.02330 Eigenvalues --- 0.02426 0.02474 0.02541 0.03006 0.03792 Eigenvalues --- 0.04397 0.04687 0.04989 0.05261 0.05532 Eigenvalues --- 0.05555 0.05640 0.05950 0.06056 0.06607 Eigenvalues --- 0.07103 0.08404 0.08498 0.09524 0.12706 Eigenvalues --- 0.15346 0.15750 0.15918 0.15973 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16009 Eigenvalues --- 0.16017 0.16045 0.16135 0.17094 0.18071 Eigenvalues --- 0.18983 0.19475 0.20616 0.22025 0.22322 Eigenvalues --- 0.22574 0.22937 0.23329 0.23400 0.24016 Eigenvalues --- 0.24097 0.24558 0.24697 0.24974 0.24988 Eigenvalues --- 0.25020 0.25216 0.25466 0.25892 0.26108 Eigenvalues --- 0.27450 0.28163 0.29100 0.30165 0.30447 Eigenvalues --- 0.31166 0.32854 0.34501 0.34519 0.34588 Eigenvalues --- 0.34627 0.34763 0.34834 0.35059 0.35393 Eigenvalues --- 0.35419 0.35505 0.35541 0.35568 0.35587 Eigenvalues --- 0.35607 0.35834 0.35909 0.36070 0.36486 Eigenvalues --- 0.39685 0.40190 0.40557 0.42053 0.42600 Eigenvalues --- 0.43110 0.43634 0.45708 0.45971 0.46670 Eigenvalues --- 0.46805 0.46977 0.47056 0.47172 0.47738 Eigenvalues --- 0.48018 0.48235 0.49270 0.50516 0.52232 Eigenvalues --- 0.53003 0.53474 0.54105 0.56080 0.59793 Eigenvalues --- 0.63759 0.67053 1.28376 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.50984133D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.94256 0.12053 -0.04650 -0.02483 0.00823 Iteration 1 RMS(Cart)= 0.00005128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00001 0.00001 2.65404 R6 1.84107 0.00000 0.00000 0.00000 0.00000 1.84107 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46220 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00001 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 0.00001 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86068 0.00000 0.00000 0.00000 0.00000 1.86068 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11295 0.00000 0.00000 0.00000 0.00000 2.11295 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20985 A15 1.95450 0.00000 0.00000 0.00001 0.00001 1.95450 A16 1.90067 0.00000 0.00000 0.00001 0.00000 1.90067 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93131 0.00000 0.00000 0.00000 0.00000 1.93131 A19 1.91788 0.00000 0.00000 -0.00001 0.00000 1.91788 A20 1.89711 0.00000 0.00000 -0.00001 -0.00001 1.89710 A21 1.91356 0.00000 0.00000 -0.00001 0.00000 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0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14149 A85 3.14191 0.00000 -0.00002 0.00001 -0.00001 3.14190 D1 0.00025 0.00000 0.00000 0.00001 0.00001 0.00025 D2 3.12762 0.00000 0.00001 -0.00001 0.00000 3.12761 D3 0.00808 0.00000 0.00000 -0.00001 -0.00001 0.00807 D4 -3.11308 0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.26399 0.00000 0.00000 0.00004 0.00004 1.26403 D6 -0.84947 0.00000 0.00000 0.00004 0.00004 -0.84943 D7 -2.95049 0.00000 0.00000 0.00004 0.00004 -2.95045 D8 0.00510 0.00000 -0.00001 -0.00002 -0.00003 0.00508 D9 3.08668 0.00000 -0.00001 -0.00005 -0.00006 3.08663 D10 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D11 -3.14021 0.00000 0.00000 0.00003 0.00003 -3.14018 D12 -3.08132 0.00000 0.00001 0.00003 0.00003 -3.08129 D13 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D50 2.04340 0.00000 0.00000 0.00001 0.00001 2.04341 D51 -1.06627 0.00000 0.00000 0.00000 0.00000 -1.06627 D52 -2.13109 0.00000 0.00000 0.00002 0.00001 -2.13108 D53 1.04243 0.00000 0.00000 0.00001 0.00001 1.04244 D54 1.00703 0.00000 0.00000 -0.00002 -0.00001 1.00702 D55 3.10351 0.00000 0.00000 -0.00002 -0.00001 3.10349 D56 -1.08915 0.00000 0.00000 -0.00002 -0.00001 -1.08916 D57 -1.13156 0.00000 0.00000 -0.00001 -0.00001 -1.13157 D58 0.96492 0.00000 0.00000 -0.00001 -0.00001 0.96491 D59 3.05544 0.00000 0.00000 -0.00001 0.00000 3.05544 D60 3.08499 0.00000 0.00000 -0.00001 0.00000 3.08499 D61 -1.10171 0.00000 0.00000 -0.00001 -0.00001 -1.10172 D62 0.98881 0.00000 0.00000 0.00000 0.00000 0.98881 D63 2.36970 0.00000 -0.00001 -0.00001 -0.00003 2.36967 D64 -0.78747 0.00000 0.00000 -0.00003 -0.00004 -0.78751 D65 -1.76456 0.00000 -0.00001 -0.00002 -0.00003 -1.76458 D66 1.36146 0.00000 0.00000 -0.00004 -0.00004 1.36142 D67 0.30967 0.00000 -0.00001 -0.00001 -0.00003 0.30964 D68 -2.84750 0.00000 0.00000 -0.00003 -0.00004 -2.84754 D69 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01465 D70 3.13765 0.00000 0.00000 0.00000 0.00000 3.13765 D71 3.10443 0.00000 0.00000 0.00000 0.00000 3.10444 D72 -0.02644 0.00000 0.00000 -0.00001 -0.00001 -0.02644 D73 2.83186 0.00000 0.00001 0.00008 0.00009 2.83195 D74 -0.30753 0.00000 0.00001 0.00008 0.00009 -0.30744 D75 -0.32095 0.00000 0.00001 0.00009 0.00010 -0.32085 D76 2.82285 0.00000 0.00001 0.00009 0.00010 2.82295 D77 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D78 -0.02758 0.00000 0.00000 0.00000 0.00000 -0.02758 D79 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D80 3.11182 0.00000 0.00000 0.00001 0.00000 3.11182 D81 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D82 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D83 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D84 -3.14054 0.00000 0.00000 -0.00001 0.00000 -3.14054 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D87 -3.11601 0.00000 0.00000 0.00000 0.00000 -3.11601 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10963 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02719 0.00000 0.00000 0.00000 -0.00001 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02217 0.00000 0.00000 0.00000 0.00000 -0.02217 D106 3.10869 0.00000 0.00000 0.00000 0.00000 3.10870 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00068 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.932128D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992895 7.927636 6.677163 2 9 0 -2.007175 10.812277 2.835656 3 9 0 2.411881 9.469684 -0.000245 4 8 0 1.072989 8.393451 4.471033 5 7 0 1.117278 11.169587 5.084509 6 7 0 2.151621 10.906413 5.915015 7 7 0 2.699909 12.550545 4.462589 8 7 0 -0.511353 7.358197 6.486204 9 7 0 3.789760 4.281958 11.978688 10 6 0 3.071514 11.759059 5.503520 11 6 0 1.464343 12.145097 4.227323 12 6 0 -0.104903 10.396111 5.145252 13 6 0 -0.064502 9.169015 4.193344 14 6 0 -1.365184 8.319387 4.372100 15 6 0 -1.373692 7.104167 3.433494 16 6 0 -1.499342 7.859274 5.800305 17 6 0 -2.209251 7.235655 8.040488 18 6 0 -0.890924 7.007125 7.765306 19 6 0 2.997846 4.744317 11.268506 20 6 0 0.109709 6.429032 8.681396 21 6 0 -0.108368 6.398554 10.064219 22 6 0 0.832845 5.843724 10.916377 23 6 0 2.017524 5.316251 10.389666 24 6 0 2.251291 5.348972 9.010582 25 6 0 1.300621 5.902631 8.167361 26 6 0 0.062369 9.652419 2.751275 27 6 0 1.187896 9.325573 1.997025 28 6 0 1.313127 9.799842 0.701469 29 6 0 0.352755 10.600406 0.105758 30 6 0 -0.775785 10.932643 0.846847 31 6 0 -0.899404 10.457758 2.141263 32 1 0 4.042517 11.816339 5.974769 33 1 0 0.795053 12.524476 3.468672 34 1 0 0.904903 7.946732 5.320363 35 1 0 -2.219818 8.956940 4.135785 36 1 0 -2.757761 7.022026 8.945706 37 1 0 -1.011534 6.825716 10.485818 38 1 0 0.658270 5.825600 11.985935 39 1 0 3.170012 4.940461 8.605505 40 1 0 1.475446 5.924289 7.098208 41 1 0 1.961256 8.705603 2.430018 42 1 0 0.485234 10.953980 -0.909462 43 1 0 -1.559154 11.555894 0.432578 44 1 0 -0.946189 11.045176 4.900586 45 1 0 -0.210383 10.061391 6.177543 46 1 0 -0.494470 6.482321 3.614622 47 1 0 -2.270257 6.502746 3.599911 48 1 0 -1.364988 7.426558 2.389915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904077 0.000000 3 F 8.727960 5.419682 0.000000 4 O 4.649236 4.244124 4.789910 0.000000 5 N 5.471774 3.866163 5.515469 2.843457 0.000000 6 N 5.993332 5.175607 6.092801 3.092493 1.352356 7 N 7.660524 5.274953 5.430613 4.464120 2.190560 8 N 2.553189 5.243535 7.421435 2.764563 4.375372 9 N 9.348879 12.642965 13.126533 8.980540 10.105013 10 C 7.268720 5.814377 5.997314 4.048141 2.083768 11 C 6.607243 3.970465 5.091954 3.779867 1.344188 12 C 4.096415 3.020938 5.802465 2.419224 1.447646 13 C 4.035574 2.884026 4.879453 1.404456 2.488587 14 C 2.848899 2.997885 5.891249 2.441303 3.846269 15 C 3.717701 3.809042 5.631767 2.953809 5.045634 16 C 1.733278 4.215124 7.178960 2.944350 4.279864 17 C 1.718020 6.318492 9.539347 4.985439 5.939648 18 C 2.539621 6.326661 8.790705 4.078123 5.342811 19 C 8.191637 11.531840 12.233445 7.951534 9.113860 20 C 3.986090 7.607018 9.482429 4.744893 6.035367 21 C 4.704332 8.679778 10.820209 6.054663 7.004461 22 C 6.078644 9.902035 11.610925 6.935506 7.902936 23 C 6.760644 10.171901 11.196284 6.737323 7.950891 24 C 6.292522 9.279653 9.909645 5.591489 7.111933 25 C 4.975502 7.967009 8.981568 4.463053 6.105605 26 C 5.265178 2.373901 3.622770 2.358796 2.976342 27 C 6.429379 3.622440 2.346912 2.646274 3.596934 28 C 7.599729 4.074823 1.344867 4.030535 4.596259 29 C 7.843495 3.614761 2.351547 4.944189 5.069164 30 C 6.923743 2.342258 3.608189 4.795851 4.647323 31 C 5.599875 1.354630 4.065336 3.685040 3.638187 32 H 8.069225 6.889191 6.623183 4.774462 3.125360 33 H 6.765641 3.344370 4.896863 4.259970 2.133187 34 H 4.127239 4.781769 5.735785 0.974254 3.238444 35 H 2.848810 2.275484 6.230753 3.357452 4.114862 36 H 2.453917 7.229253 10.618204 6.047987 6.864912 37 H 4.432366 8.683833 11.343185 6.555964 7.250875 38 H 6.777360 10.756354 12.650020 7.952333 8.740627 39 H 7.114994 9.724847 9.754361 5.780528 7.444000 40 H 4.914951 7.361415 7.989667 3.627780 5.629957 41 H 6.571687 4.511216 2.587096 2.247709 3.718849 42 H 8.877669 4.500899 2.596494 5.987611 6.031057 43 H 7.363063 2.555087 4.506521 5.765270 5.380798 44 H 4.130894 2.333211 6.146296 3.360542 2.075379 45 H 3.541878 3.867881 6.737318 2.709473 2.045851 46 H 4.208351 4.652267 5.517108 2.615872 5.169987 47 H 3.467275 4.384674 6.609558 3.938389 5.954732 48 H 4.613204 3.474793 4.914465 3.348084 5.237628 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472978 6.431773 0.000000 9 N 9.128802 11.227156 7.624316 0.000000 10 C 1.320051 1.359440 5.759357 9.917193 0.000000 11 C 2.203404 1.321499 5.649808 11.283623 2.088229 12 C 2.438205 3.602024 3.345487 9.962284 3.474997 13 C 3.300592 4.375981 2.955664 9.967459 4.273112 14 C 4.630466 5.868209 2.474339 10.036656 5.726757 15 C 5.748292 6.878684 3.182326 10.375280 6.761130 16 C 4.756863 6.436708 1.302942 8.885055 6.015740 17 C 6.083527 8.071509 2.305140 7.760275 7.401612 18 C 5.280635 7.384546 1.379647 6.862065 6.587675 19 C 8.206545 10.360814 6.482071 1.159854 9.080038 20 C 5.645282 7.872762 2.463318 5.387470 6.876072 21 C 6.530256 8.781325 3.726325 4.831208 7.723123 22 C 7.237653 9.493090 4.871029 3.508698 8.324773 23 C 7.161731 9.377148 5.079545 2.595298 8.154452 24 C 6.362203 8.529253 4.247548 3.509282 7.352650 25 C 5.552936 7.738094 2.868486 4.832039 6.673069 26 C 3.993336 4.276020 4.420668 11.308423 4.589961 27 C 4.333413 4.331932 5.187556 11.482218 4.665338 28 C 5.395242 4.861642 6.538617 12.796734 5.476326 29 C 6.089091 5.319225 7.208931 13.881723 6.153857 30 C 5.852925 5.269881 6.681986 13.747498 6.096661 31 C 4.873526 4.766903 5.351296 12.526120 5.363427 32 H 2.099291 2.151358 6.393304 9.637314 1.080835 33 H 3.231564 2.148727 6.123940 12.219973 3.147817 34 H 3.266134 5.015268 1.926485 8.129346 4.388802 35 H 5.106426 6.101189 3.316520 10.930764 6.141723 36 H 6.955256 8.969338 3.347911 7.718612 8.262480 37 H 6.895642 9.100976 4.065787 5.634873 8.113720 38 H 8.056105 10.295334 5.827856 3.491291 9.113253 39 H 6.623325 8.677449 4.887671 3.492288 7.491681 40 H 5.165145 7.235542 2.525472 5.645563 6.255797 41 H 4.126137 4.411410 4.937807 10.681252 4.472435 42 H 7.025140 6.026005 8.283642 14.884225 6.961561 43 H 6.651977 5.947263 7.440762 14.657205 6.870140 44 H 3.262629 3.968880 4.036965 10.875194 4.124936 45 H 2.522310 4.196041 2.737355 9.113521 3.755960 46 H 5.645016 6.909881 3.002237 9.651622 6.642902 47 H 6.656200 7.875445 3.486578 10.576370 7.732210 48 H 6.074724 6.861094 4.184848 11.331571 6.938851 11 12 13 14 15 11 C 0.000000 12 C 2.522712 0.000000 13 C 3.345980 1.553553 0.000000 14 C 4.760593 2.549286 1.563840 0.000000 15 C 5.839143 3.921331 2.560263 1.535517 0.000000 16 C 5.442975 2.968013 2.521212 1.506477 2.487522 17 C 7.220674 4.774846 4.810233 3.917141 4.683998 18 C 6.668085 4.355197 4.256249 3.668896 4.359710 19 C 10.329638 8.891798 8.888973 8.909409 9.277210 20 C 7.372055 5.318655 5.261224 4.931408 5.495158 21 C 8.340595 6.338510 6.491884 6.137541 6.787153 22 C 9.211381 7.410094 7.553938 7.334017 7.902598 23 C 9.214858 7.603522 7.587690 7.528123 7.942626 24 C 8.347824 6.779826 6.569735 6.589216 6.879325 25 C 7.383704 5.594641 5.322184 5.229841 5.568226 26 C 3.218337 2.512406 1.526217 2.538101 3.003545 27 C 3.605603 3.567732 2.533145 3.629271 3.682366 28 C 4.237303 4.702505 3.806441 4.778978 4.685042 29 C 4.539714 5.064354 4.351016 5.133813 5.126220 30 C 4.232711 4.383404 3.849071 4.427630 4.658913 31 C 3.575760 3.107890 2.562997 3.125094 3.625105 32 H 3.131873 4.461641 5.200905 6.636299 7.615640 33 H 1.080478 2.854957 3.538799 4.813064 5.838189 34 H 4.374240 2.655151 1.924551 2.488247 3.076067 35 H 4.872963 2.750110 2.166489 1.092116 2.154509 36 H 8.144639 5.732849 5.869255 4.953815 5.683913 37 H 8.578726 6.487785 6.781088 6.303465 7.067104 38 H 10.039016 8.262381 8.510305 8.263402 8.883008 39 H 8.601427 7.243103 6.914472 7.064479 7.216410 40 H 6.851318 5.129204 4.619300 4.608399 4.789554 41 H 3.912461 3.807798 2.725393 3.871182 3.833202 42 H 5.363206 6.108931 5.433869 6.185469 6.094090 43 H 4.887616 5.066482 4.698354 5.102199 5.371943 44 H 2.733821 1.090371 2.190329 2.807986 4.226899 45 H 3.309063 1.090316 2.180519 2.761842 4.198603 46 H 6.023237 4.220467 2.781747 2.169499 1.092031 47 H 6.795367 4.715414 3.510913 2.171547 1.092351 48 H 5.800500 4.242398 2.824850 2.173983 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431315 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734913 6.613677 5.702214 0.000000 20 C 3.596571 2.537514 1.474680 4.227616 0.000000 21 C 4.716935 3.034788 2.503549 3.719593 1.400245 22 C 5.972916 4.411639 3.775465 2.453552 2.420878 23 C 6.316450 5.202727 4.266778 1.435444 2.792172 24 C 5.538478 4.939341 3.764798 2.453808 2.421005 25 C 4.155864 3.756628 2.486851 3.720129 1.399858 26 C 3.866638 6.243138 5.748639 10.259128 6.749726 27 C 4.882234 7.240981 6.555131 10.498770 7.364323 28 C 6.137908 8.534834 7.909165 11.834647 8.745845 29 C 6.585737 8.991404 8.551437 12.880109 9.539444 30 C 5.874170 8.214074 7.955377 12.694355 9.080021 31 C 4.527762 6.848248 6.598241 11.451573 7.747405 32 H 6.811829 8.020877 7.118526 8.895420 7.198326 33 H 5.697795 7.609137 7.193382 11.234794 8.049635 34 H 2.453240 4.195553 3.175784 7.072219 3.772571 35 H 2.120043 4.267275 4.329106 9.790092 5.699087 36 H 3.489721 1.079778 2.208765 6.611381 2.940048 37 H 4.822886 2.753582 2.729220 4.584752 2.161130 38 H 6.859528 5.077153 4.648625 2.675349 3.403678 39 H 6.179926 5.875681 4.633383 2.675759 3.403977 40 H 3.778635 4.023004 2.686496 4.593627 2.150927 41 H 4.904166 7.143615 6.283713 9.740901 6.905847 42 H 7.650929 10.059214 9.629281 13.898778 10.611349 43 H 6.517750 8.773106 8.654867 13.586065 9.854584 44 H 3.356404 5.095759 4.951316 9.788086 6.059557 45 H 2.579349 3.930753 3.508941 8.030063 4.423321 46 H 2.771818 4.805858 4.202472 8.590626 5.102947 47 H 2.697446 4.501067 4.416726 9.468491 5.611699 48 H 3.440357 5.716485 5.412531 10.249786 6.538542 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789223 2.426690 1.399139 0.000000 25 C 2.414386 2.789152 2.407577 1.386121 0.000000 26 C 8.005994 9.042603 8.998333 7.905059 6.702848 27 C 8.679133 9.581449 9.338059 8.132290 7.057073 28 C 10.062330 10.964756 10.698594 9.472684 8.421874 29 C 10.818462 11.820575 11.681288 10.510846 9.378538 30 C 10.293850 11.396501 11.419800 10.343459 9.121536 31 C 8.937343 10.064423 10.147892 9.122177 7.867855 32 H 7.956497 8.390091 8.114374 7.365562 6.877310 33 H 9.046786 10.005109 10.067428 9.182661 8.135239 34 H 5.091930 5.978563 5.818521 4.709441 3.527087 35 H 6.793371 8.061470 8.385744 7.534712 6.162459 36 H 2.942630 4.261970 5.272384 5.281469 4.281277 37 H 1.084400 2.133407 3.385694 3.873387 3.401969 38 H 2.146858 1.083863 2.157564 3.408462 3.872990 39 H 3.873197 3.408572 2.157006 1.083982 2.147641 40 H 3.395675 3.872704 3.390759 2.142451 1.083568 41 H 8.239347 9.026735 8.651408 7.392895 6.419516 42 H 11.896467 12.887436 12.720149 11.530062 10.419678 43 H 11.021408 12.176230 12.282889 11.252889 9.998228 44 H 6.996867 8.149221 8.469603 7.717686 6.493516 45 H 5.341632 6.429120 6.724723 6.024354 4.851577 46 H 6.461686 7.448838 7.319224 6.159550 4.928065 47 H 6.817030 7.974599 8.117487 7.144994 5.828629 48 H 7.844159 8.946306 8.938165 7.824772 6.542684 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405792 1.385309 0.000000 29 C 2.825201 2.428899 1.384951 0.000000 30 C 2.443015 2.785970 2.380741 1.390394 0.000000 31 C 1.394881 2.378964 2.720506 2.394062 1.384309 32 H 5.560130 5.493198 6.270847 7.038333 7.091723 33 H 3.049622 3.543029 3.917837 3.899597 3.446074 34 H 3.196786 3.609135 4.993480 5.876985 5.634955 35 H 2.758429 4.040135 4.998670 5.055712 4.099481 36 H 7.296785 8.316171 9.604990 10.031190 9.209379 37 H 8.304617 9.118463 10.487276 11.129025 10.480085 38 H 10.013919 10.597576 11.981761 12.807447 12.337653 39 H 8.132158 8.174961 9.462314 10.593281 10.567513 40 H 5.898438 6.137873 7.480944 8.486511 8.320527 41 H 2.146029 1.081634 2.145999 3.402902 3.867498 42 H 3.908180 3.404866 2.147682 1.083161 2.162231 43 H 3.410119 3.868865 3.377280 2.162213 1.083387 44 H 2.752545 3.992746 4.928281 4.987530 4.058880 45 H 3.461353 4.469154 5.690068 6.121620 5.430937 46 H 3.332410 3.678458 4.770725 5.476179 5.248341 47 H 4.010208 4.743038 5.666784 5.990001 5.425569 48 H 2.668779 3.205906 3.956718 4.270986 3.875674 31 32 33 34 35 31 C 0.000000 32 H 6.400320 0.000000 33 H 2.984044 4.162692 0.000000 34 H 4.434800 5.024612 4.939288 0.000000 35 H 2.823838 7.125649 4.718241 3.491078 0.000000 36 H 7.845902 8.834913 8.537994 5.235772 5.212352 37 H 9.101422 8.414233 9.218458 5.622396 6.806246 38 H 10.990941 9.136531 10.836855 6.999277 8.928243 39 H 9.422693 7.413484 9.462810 4.996053 8.072222 40 H 7.124855 6.524433 7.562998 2.752550 5.623868 41 H 3.367017 5.154957 4.125849 3.169520 4.522630 42 H 3.386795 7.796830 4.661598 6.930395 6.063001 43 H 2.135598 7.884316 3.962109 6.556528 4.572174 44 H 2.821544 5.160983 2.696411 3.633608 2.562769 45 H 4.113807 4.605228 3.796798 2.539764 3.070247 46 H 4.258974 7.389608 6.179952 2.648074 3.061400 47 H 4.432721 8.586346 6.758297 3.889305 2.512523 48 H 3.076811 7.833420 5.640768 3.743062 2.474038 36 37 38 39 40 36 H 0.000000 37 H 2.336619 0.000000 38 H 4.726911 2.457402 0.000000 39 H 6.291831 4.957327 4.303443 0.000000 40 H 4.747453 4.298086 4.956549 2.472128 0.000000 41 H 8.219351 8.790186 10.065174 7.333077 5.455613 42 H 11.095116 12.212095 13.878814 11.571734 9.507949 43 H 9.719360 11.123943 13.085614 11.529341 9.238745 44 H 5.985860 7.000209 8.945413 8.242395 6.075964 45 H 4.836279 5.447262 7.241125 6.598939 4.561278 46 H 5.816719 6.899174 8.475787 6.380805 4.040711 47 H 5.393036 7.007454 8.908433 7.556006 5.157808 48 H 6.714303 8.125859 9.936812 8.085819 5.700255 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518510 0.000000 44 H 4.475550 5.984476 4.538685 0.000000 45 H 4.538515 7.176784 6.087474 1.771965 0.000000 46 H 3.518076 6.436062 6.082771 4.762080 4.411237 47 H 4.911917 6.909462 6.005995 4.906994 4.852960 48 H 3.563911 5.172225 4.573870 4.424168 4.756215 46 47 48 46 H 0.000000 47 H 1.775965 0.000000 48 H 1.774625 1.771167 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319168 0.0729733 0.0655464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4765186325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4340625881 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000094 0.000004 0.000010 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2751. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3521 705. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 3409 3295. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001366 0.000001937 0.000001814 2 9 0.000000071 0.000002000 0.000002003 3 9 -0.000002581 -0.000000151 0.000000119 4 8 -0.000001289 0.000001819 -0.000002510 5 7 0.000001995 -0.000001690 0.000001280 6 7 0.000001181 -0.000003878 -0.000002325 7 7 0.000002336 -0.000003647 -0.000002139 8 7 0.000000883 -0.000000421 0.000000817 9 7 0.000000317 -0.000003700 -0.000001399 10 6 0.000000326 0.000001434 0.000001305 11 6 0.000002316 0.000001490 -0.000000399 12 6 0.000001955 0.000002506 0.000000924 13 6 0.000001985 -0.000002005 0.000001028 14 6 -0.000000103 0.000001800 -0.000000022 15 6 -0.000001658 0.000000914 0.000000360 16 6 -0.000002549 -0.000000022 -0.000000036 17 6 0.000000724 0.000000556 0.000001611 18 6 -0.000000494 0.000001139 0.000000435 19 6 -0.000000652 -0.000001449 -0.000002401 20 6 0.000000075 -0.000000272 -0.000000733 21 6 0.000000586 -0.000000266 -0.000000204 22 6 0.000000246 -0.000001133 -0.000000311 23 6 0.000000371 -0.000002337 -0.000000987 24 6 -0.000000457 -0.000001865 -0.000001035 25 6 -0.000001602 -0.000000361 -0.000000562 26 6 -0.000000125 0.000000905 0.000000123 27 6 -0.000001674 0.000000306 0.000000438 28 6 0.000000506 -0.000000316 -0.000002484 29 6 -0.000000872 0.000000577 0.000001296 30 6 -0.000000733 0.000001396 0.000001056 31 6 0.000000367 0.000000747 -0.000000161 32 1 0.000002042 -0.000002751 -0.000000833 33 1 0.000001604 -0.000000264 0.000000369 34 1 -0.000001441 -0.000000790 0.000000507 35 1 0.000000204 0.000002026 0.000000562 36 1 -0.000000011 0.000001424 0.000000991 37 1 0.000000887 0.000000134 0.000000102 38 1 0.000001004 -0.000001182 -0.000000711 39 1 -0.000001164 -0.000002134 -0.000001499 40 1 -0.000001060 -0.000000963 -0.000000991 41 1 -0.000001006 -0.000000743 -0.000000472 42 1 -0.000000744 0.000000783 0.000000082 43 1 0.000000055 0.000001852 0.000001248 44 1 0.000001209 0.000000968 0.000001319 45 1 0.000001331 0.000000165 0.000000359 46 1 -0.000001889 0.000001064 0.000000237 47 1 -0.000001953 0.000002209 0.000000984 48 1 -0.000001883 0.000002185 0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003878 RMS 0.000001387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002697 RMS 0.000000498 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= 1.55D-11 DEPred=-3.93D-10 R=-3.93D-02 Trust test=-3.93D-02 RLast= 2.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00184 0.00294 0.00342 0.00474 0.00796 Eigenvalues --- 0.00904 0.01101 0.01328 0.01549 0.01633 Eigenvalues --- 0.01799 0.01863 0.02075 0.02101 0.02122 Eigenvalues --- 0.02156 0.02164 0.02190 0.02192 0.02204 Eigenvalues --- 0.02215 0.02219 0.02224 0.02239 0.02243 Eigenvalues --- 0.02252 0.02269 0.02277 0.02295 0.02362 Eigenvalues --- 0.02451 0.02514 0.02554 0.03005 0.04349 Eigenvalues --- 0.04569 0.04966 0.05160 0.05434 0.05549 Eigenvalues --- 0.05629 0.05926 0.06021 0.06218 0.06620 Eigenvalues --- 0.07109 0.08412 0.08495 0.09522 0.12701 Eigenvalues --- 0.15360 0.15710 0.15907 0.15987 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16007 Eigenvalues --- 0.16015 0.16063 0.16232 0.17150 0.17879 Eigenvalues --- 0.19007 0.19486 0.20593 0.22022 0.22379 Eigenvalues --- 0.22731 0.22939 0.23339 0.23430 0.24053 Eigenvalues --- 0.24122 0.24686 0.24797 0.24945 0.24977 Eigenvalues --- 0.25038 0.25257 0.25504 0.25899 0.26259 Eigenvalues --- 0.27480 0.27942 0.29270 0.30114 0.30505 Eigenvalues --- 0.31042 0.32889 0.34466 0.34498 0.34586 Eigenvalues --- 0.34621 0.34654 0.34832 0.35060 0.35401 Eigenvalues --- 0.35480 0.35504 0.35544 0.35575 0.35609 Eigenvalues --- 0.35658 0.35840 0.35908 0.36092 0.36478 Eigenvalues --- 0.39917 0.40193 0.40685 0.42169 0.42616 Eigenvalues --- 0.43148 0.43818 0.45643 0.45899 0.46657 Eigenvalues --- 0.46773 0.47008 0.47120 0.47244 0.47688 Eigenvalues --- 0.48120 0.48235 0.49582 0.51215 0.52439 Eigenvalues --- 0.53040 0.53826 0.54434 0.56451 0.59835 Eigenvalues --- 0.64344 0.67431 1.28513 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.27079303D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.64841 0.36469 0.00152 -0.01042 -0.00420 Iteration 1 RMS(Cart)= 0.00001388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65404 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84107 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46220 0.00000 0.00000 0.00000 0.00000 2.46220 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86068 0.00000 0.00000 -0.00001 -0.00001 1.86067 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11295 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90067 0.00000 0.00000 0.00000 0.00000 1.90067 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93131 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 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0.00000 0.00000 0.00000 0.00000 2.15197 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12761 0.00000 0.00000 0.00001 0.00001 3.12763 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11308 0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.26403 0.00000 -0.00001 0.00002 0.00001 1.26404 D6 -0.84943 0.00000 -0.00001 0.00002 0.00001 -0.84942 D7 -2.95045 0.00000 -0.00002 0.00003 0.00001 -2.95044 D8 0.00508 0.00000 0.00001 0.00001 0.00002 0.00509 D9 3.08663 0.00000 0.00002 0.00000 0.00001 3.08664 D10 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D11 -3.14018 0.00000 -0.00001 0.00000 -0.00001 -3.14019 D12 -3.08129 0.00000 -0.00001 0.00001 0.00000 -3.08128 D13 0.06782 0.00000 -0.00002 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0.00000 2.04341 D51 -1.06627 0.00000 0.00000 0.00000 0.00000 -1.06627 D52 -2.13108 0.00000 0.00000 0.00001 0.00000 -2.13107 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04243 D54 1.00702 0.00000 0.00001 -0.00001 -0.00001 1.00701 D55 3.10349 0.00000 0.00001 -0.00001 -0.00001 3.10349 D56 -1.08916 0.00000 0.00000 -0.00001 0.00000 -1.08917 D57 -1.13157 0.00000 0.00000 -0.00001 -0.00001 -1.13158 D58 0.96491 0.00000 0.00000 -0.00001 -0.00001 0.96490 D59 3.05544 0.00000 0.00000 -0.00001 -0.00001 3.05543 D60 3.08499 0.00000 0.00000 -0.00001 -0.00001 3.08498 D61 -1.10172 0.00000 0.00000 -0.00001 -0.00001 -1.10173 D62 0.98881 0.00000 0.00000 -0.00001 -0.00001 0.98880 D63 2.36967 0.00000 0.00000 -0.00001 0.00000 2.36967 D64 -0.78751 0.00000 0.00001 0.00000 0.00001 -0.78750 D65 -1.76458 0.00000 0.00001 -0.00001 0.00000 -1.76459 D66 1.36142 0.00000 0.00001 0.00000 0.00001 1.36143 D67 0.30964 0.00000 0.00001 -0.00001 0.00000 0.30964 D68 -2.84754 0.00000 0.00001 0.00000 0.00001 -2.84753 D69 -0.01465 0.00000 0.00000 0.00000 -0.00001 -0.01466 D70 3.13765 0.00000 0.00000 0.00000 -0.00001 3.13765 D71 3.10444 0.00000 0.00000 0.00000 0.00000 3.10444 D72 -0.02644 0.00000 0.00000 -0.00001 0.00000 -0.02645 D73 2.83195 0.00000 -0.00003 0.00004 0.00001 2.83195 D74 -0.30744 0.00000 -0.00003 0.00004 0.00001 -0.30743 D75 -0.32085 0.00000 -0.00003 0.00004 0.00001 -0.32084 D76 2.82295 0.00000 -0.00003 0.00004 0.00001 2.82296 D77 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D78 -0.02758 0.00000 0.00000 0.00000 0.00000 -0.02758 D79 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D80 3.11182 0.00000 0.00000 0.00000 0.00000 3.11182 D81 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D82 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D83 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D84 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D87 -3.11601 0.00000 0.00000 0.00000 0.00000 -3.11601 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10964 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02718 0.00000 0.00000 0.00000 0.00000 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02217 0.00000 0.00000 0.00001 0.00000 -0.02217 D106 3.10870 0.00000 0.00000 0.00000 0.00000 3.10870 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.730967D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927625 6.677162 2 9 0 -2.007171 10.812284 2.835671 3 9 0 2.411876 9.469683 -0.000244 4 8 0 1.072986 8.393444 4.471032 5 7 0 1.117284 11.169578 5.084507 6 7 0 2.151625 10.906409 5.915017 7 7 0 2.699922 12.550518 4.462567 8 7 0 -0.511360 7.358187 6.486202 9 7 0 3.789766 4.281981 11.978692 10 6 0 3.071515 11.759058 5.503523 11 6 0 1.464355 12.145075 4.227307 12 6 0 -0.104896 10.396108 5.145259 13 6 0 -0.064502 9.169013 4.193349 14 6 0 -1.365187 8.319389 4.372100 15 6 0 -1.373697 7.104178 3.433483 16 6 0 -1.499349 7.859262 5.800301 17 6 0 -2.209257 7.235642 8.040487 18 6 0 -0.890930 7.007117 7.765304 19 6 0 2.997852 4.744337 11.268508 20 6 0 0.109706 6.429031 8.681396 21 6 0 -0.108375 6.398546 10.064218 22 6 0 0.832840 5.843721 10.916376 23 6 0 2.017527 5.316263 10.389667 24 6 0 2.251298 5.348992 9.010584 25 6 0 1.300625 5.902645 8.167362 26 6 0 0.062369 9.652420 2.751281 27 6 0 1.187893 9.325571 1.997028 28 6 0 1.313123 9.799841 0.701472 29 6 0 0.352752 10.600410 0.105766 30 6 0 -0.775786 10.932649 0.846857 31 6 0 -0.899403 10.457761 2.141272 32 1 0 4.042515 11.816342 5.974776 33 1 0 0.795068 12.524442 3.468645 34 1 0 0.904892 7.946718 5.320357 35 1 0 -2.219815 8.956948 4.135786 36 1 0 -2.757768 7.022012 8.945704 37 1 0 -1.011547 6.825696 10.485815 38 1 0 0.658262 5.825592 11.985933 39 1 0 3.170025 4.940494 8.605509 40 1 0 1.475452 5.924308 7.098210 41 1 0 1.961252 8.705598 2.430020 42 1 0 0.485232 10.953986 -0.909454 43 1 0 -1.559154 11.555903 0.432592 44 1 0 -0.946184 11.045174 4.900601 45 1 0 -0.210371 10.061387 6.177550 46 1 0 -0.494472 6.482333 3.614603 47 1 0 -2.270260 6.502755 3.599897 48 1 0 -1.364995 7.426582 2.389908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904078 0.000000 3 F 8.727961 5.419683 0.000000 4 O 4.649239 4.244120 4.789908 0.000000 5 N 5.471785 3.866154 5.515460 2.843454 0.000000 6 N 5.993343 5.175598 6.092801 3.092499 1.352355 7 N 7.660535 5.274939 5.430580 4.464107 2.190559 8 N 2.553188 5.243531 7.421435 2.764565 4.375378 9 N 9.348877 12.642949 13.126528 8.980534 10.104996 10 C 7.268730 5.814367 5.997317 4.048149 2.083765 11 C 6.607254 3.970450 5.091925 3.779855 1.344189 12 C 4.096426 3.020935 5.802465 2.419225 1.447644 13 C 4.035578 2.884024 4.879454 1.404454 2.488583 14 C 2.848902 2.997880 5.891245 2.441302 3.846267 15 C 3.717706 3.809031 5.631754 2.953806 5.045626 16 C 1.733278 4.215122 7.178960 2.944353 4.279875 17 C 1.718020 6.318490 9.539348 4.985442 5.939659 18 C 2.539619 6.326656 8.790705 4.078125 5.342816 19 C 8.191635 11.531824 12.233439 7.951527 9.113842 20 C 3.986088 7.607008 9.482427 4.744891 6.035363 21 C 4.704329 8.679770 10.820210 6.054665 7.004464 22 C 6.078641 9.902024 11.610924 6.935505 7.902934 23 C 6.760642 10.171887 11.196279 6.737317 7.950878 24 C 6.292520 9.279637 9.909637 5.591479 7.111912 25 C 4.975500 7.966995 8.981561 4.463044 6.105588 26 C 5.265181 2.373900 3.622770 2.358793 2.976333 27 C 6.429381 3.622440 2.346912 2.646272 3.596925 28 C 7.599731 4.074825 1.344866 4.030533 4.596252 29 C 7.843495 3.614762 2.351547 4.944186 5.069154 30 C 6.923743 2.342259 3.608190 4.795848 4.647314 31 C 5.599876 1.354630 4.065336 3.685037 3.638178 32 H 8.069234 6.889182 6.623191 4.774472 3.125358 33 H 6.765650 3.344352 4.896817 4.259948 2.133187 34 H 4.127235 4.781761 5.735784 0.974255 3.238450 35 H 2.848817 2.275476 6.230747 3.357449 4.114856 36 H 2.453916 7.229251 10.618206 6.047991 6.864924 37 H 4.432363 8.683827 11.343188 6.555969 7.250887 38 H 6.777358 10.756344 12.650020 7.952334 8.740628 39 H 7.114992 9.724829 9.754349 5.780514 7.443970 40 H 4.914950 7.361400 7.989658 3.627765 5.629933 41 H 6.571688 4.511215 2.587097 2.247707 3.718841 42 H 8.877669 4.500900 2.596492 5.987608 6.031047 43 H 7.363063 2.555088 4.506521 5.765267 5.380788 44 H 4.130899 2.333210 6.146301 3.360542 2.075379 45 H 3.541895 3.867880 6.737317 2.709473 2.045850 46 H 4.208358 4.652254 5.517086 2.615863 5.169975 47 H 3.467279 4.384666 6.609544 3.938385 5.954726 48 H 4.613206 3.474776 4.914453 3.348082 5.237613 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472988 6.431775 0.000000 9 N 9.128785 11.227136 7.624314 0.000000 10 C 1.320051 1.359440 5.759368 9.917176 0.000000 11 C 2.203406 1.321499 5.649810 11.283605 2.088229 12 C 2.438201 3.602022 3.345490 9.962266 3.474993 13 C 3.300592 4.375968 2.955664 9.967449 4.273113 14 C 4.630468 5.868198 2.474340 10.036655 5.726759 15 C 5.748292 6.878663 3.182332 10.375294 6.761130 16 C 4.756877 6.436715 1.302943 8.885054 6.015753 17 C 6.083539 8.071521 2.305141 7.760274 7.401623 18 C 5.280642 7.384550 1.379647 6.862064 6.587683 19 C 8.206528 10.360794 6.482069 1.159855 9.080022 20 C 5.645281 7.872759 2.463316 5.387470 6.876073 21 C 6.530260 8.781332 3.726326 4.831207 7.723130 22 C 7.237652 9.493091 4.871029 3.508698 8.324774 23 C 7.161718 9.377133 5.079543 2.595298 8.154441 24 C 6.362182 8.529226 4.247545 3.509283 7.352631 25 C 5.552920 7.738072 2.868482 4.832040 6.673056 26 C 3.993332 4.275998 4.420668 11.308413 4.589959 27 C 4.333412 4.331904 5.187556 11.482210 4.665340 28 C 5.395242 4.861612 6.538617 12.796727 5.476328 29 C 6.089087 5.319196 7.208929 13.881714 6.153854 30 C 5.852920 5.269859 6.681984 13.747487 6.096656 31 C 4.873521 4.766884 5.351295 12.526109 5.363422 32 H 2.099290 2.151359 6.393316 9.637296 1.080835 33 H 3.231565 2.148727 6.123937 12.219954 3.147816 34 H 3.266150 5.015268 1.926482 8.129344 4.388820 35 H 5.106423 6.101176 3.316521 10.930762 6.141718 36 H 6.955267 8.969352 3.347912 7.718613 8.262491 37 H 6.895656 9.100994 4.065789 5.634872 8.113735 38 H 8.056107 10.295341 5.827857 3.491290 9.113257 39 H 6.623295 8.677409 4.887667 3.492289 7.491652 40 H 5.165123 7.235510 2.525467 5.645564 6.255778 41 H 4.126138 4.411382 4.937807 10.681244 4.472440 42 H 7.025135 6.025975 8.283640 14.884216 6.961557 43 H 6.651970 5.947242 7.440759 14.657193 6.870131 44 H 3.262624 3.968882 4.036964 10.875172 4.124930 45 H 2.522303 4.196040 2.737362 9.113499 3.755952 46 H 5.645014 6.909853 3.002247 9.651644 6.642899 47 H 6.656201 7.875427 3.486581 10.576386 7.732210 48 H 6.074719 6.861063 4.184853 11.331587 6.938845 11 12 13 14 15 11 C 0.000000 12 C 2.522711 0.000000 13 C 3.345968 1.553553 0.000000 14 C 4.760582 2.549288 1.563840 0.000000 15 C 5.839121 3.921331 2.560260 1.535516 0.000000 16 C 5.442981 2.968024 2.521216 1.506478 2.487522 17 C 7.220685 4.774853 4.810236 3.917145 4.684008 18 C 6.668088 4.355197 4.256248 3.668898 4.359720 19 C 10.329620 8.891779 8.888962 8.909408 9.277224 20 C 7.372051 5.318648 5.261218 4.931409 5.495170 21 C 8.340600 6.338507 6.491881 6.137542 6.787164 22 C 9.211380 7.410086 7.553932 7.334017 7.902610 23 C 9.214844 7.603507 7.587680 7.528123 7.942640 24 C 8.347799 6.779806 6.569721 6.589215 6.879339 25 C 7.383683 5.594624 5.322172 5.229840 5.568239 26 C 3.218314 2.512405 1.526217 2.538098 3.003535 27 C 3.605575 3.567732 2.533145 3.629268 3.682354 28 C 4.237275 4.702506 3.806442 4.778974 4.685028 29 C 4.539686 5.064353 4.351015 5.133807 5.126204 30 C 4.232688 4.383404 3.849070 4.427624 4.658897 31 C 3.575740 3.107890 2.562996 3.125089 3.625091 32 H 3.131872 4.461635 5.200907 6.636302 7.615643 33 H 1.080477 2.854957 3.538780 4.813046 5.838154 34 H 4.374237 2.655154 1.924545 2.488238 3.076058 35 H 4.872950 2.750109 2.166486 1.092115 2.154508 36 H 8.144653 5.732856 5.869257 4.953819 5.683923 37 H 8.578741 6.487788 6.781088 6.303467 7.067113 38 H 10.039021 8.262376 8.510302 8.263403 8.883020 39 H 8.601392 7.243077 6.914455 7.064477 7.216425 40 H 6.851288 5.129183 4.619284 4.608397 4.789568 41 H 3.912435 3.807797 2.725392 3.871179 3.833193 42 H 5.363178 6.108930 5.433868 6.185463 6.094074 43 H 4.887596 5.066480 4.698353 5.102193 5.371927 44 H 2.733826 1.090371 2.190331 2.807986 4.226896 45 H 3.309065 1.090316 2.180520 2.761849 4.198609 46 H 6.023209 4.220463 2.781738 2.169497 1.092031 47 H 6.795349 4.715415 3.510909 2.171546 1.092350 48 H 5.800468 4.242392 2.824844 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734911 6.613675 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716936 3.034785 2.503548 3.719592 1.400245 22 C 5.972917 4.411637 3.775464 2.453552 2.420878 23 C 6.316450 5.202727 4.266777 1.435443 2.792172 24 C 5.538476 4.939340 3.764797 2.453808 2.421005 25 C 4.155861 3.756627 2.486850 3.720129 1.399857 26 C 3.866640 6.243140 5.748638 10.259117 6.749721 27 C 4.882235 7.240982 6.555131 10.498761 7.364319 28 C 6.137908 8.534836 7.909165 11.834639 8.745842 29 C 6.585735 8.991404 8.551434 12.880099 9.539439 30 C 5.874169 8.214074 7.955374 12.694343 9.080014 31 C 4.527762 6.848248 6.598239 11.451561 7.747398 32 H 6.811842 8.020887 7.118533 8.895402 7.198326 33 H 5.697796 7.609147 7.193382 11.234774 8.049629 34 H 2.453236 4.195552 3.175782 7.072215 3.772569 35 H 2.120046 4.267282 4.329108 9.790090 5.699087 36 H 3.489723 1.079778 2.208766 6.611382 2.940049 37 H 4.822888 2.753578 2.729220 4.584752 2.161130 38 H 6.859530 5.077150 4.648624 2.675349 3.403678 39 H 6.179923 5.875681 4.633382 2.675758 3.403976 40 H 3.778632 4.023004 2.686495 4.593628 2.150926 41 H 4.904166 7.143616 6.283712 9.740893 6.905844 42 H 7.650927 10.059214 9.629279 13.898768 10.611344 43 H 6.517748 8.773104 8.654863 13.586052 9.854576 44 H 3.356410 5.095760 4.951311 9.788064 6.059545 45 H 2.579367 3.930765 3.508944 8.030041 4.423313 46 H 2.771820 4.805873 4.202487 8.590647 5.102966 47 H 2.697442 4.501076 4.416735 9.468507 5.611711 48 H 3.440355 5.716492 5.412539 10.249801 6.538553 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789153 2.407577 1.386121 0.000000 26 C 8.005991 9.042599 8.998324 7.905047 6.702837 27 C 8.679132 9.581446 9.338052 8.132279 7.057064 28 C 10.062330 10.964754 10.698588 9.472675 8.421866 29 C 10.818459 11.820570 11.681280 10.510835 9.378529 30 C 10.293846 11.396494 11.419790 10.343447 9.121525 31 C 8.937339 10.064417 10.147882 9.122164 7.867844 32 H 7.956503 8.390091 8.114362 7.365542 6.877297 33 H 9.046789 10.005107 10.067412 9.182634 8.135216 34 H 5.091931 5.978564 5.818518 4.709434 3.527079 35 H 6.793372 8.061470 8.385743 7.534709 6.162457 36 H 2.942629 4.261970 5.272386 5.281472 4.281279 37 H 1.084400 2.133407 3.385694 3.873386 3.401968 38 H 2.146858 1.083863 2.157564 3.408462 3.872990 39 H 3.873196 3.408572 2.157005 1.083982 2.147641 40 H 3.395675 3.872704 3.390760 2.142451 1.083568 41 H 8.239346 9.026732 8.651401 7.392885 6.419507 42 H 11.896464 12.887432 12.720140 11.530051 10.419669 43 H 11.021403 12.176223 12.282878 11.252877 9.998217 44 H 6.996857 8.149208 8.469584 7.717664 6.493496 45 H 5.341628 6.429111 6.724705 6.024330 4.851556 46 H 6.461704 7.448858 7.319245 6.159571 4.928086 47 H 6.817041 7.974611 8.117503 7.145011 5.828644 48 H 7.844169 8.946318 8.938179 7.824788 6.542698 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405792 1.385309 0.000000 29 C 2.825200 2.428899 1.384951 0.000000 30 C 2.443015 2.785970 2.380742 1.390394 0.000000 31 C 1.394881 2.378964 2.720507 2.394061 1.384309 32 H 5.560130 5.493204 6.270853 7.038333 7.091720 33 H 3.049586 3.542985 3.917791 3.899552 3.446036 34 H 3.196781 3.609132 4.993477 5.876980 5.634950 35 H 2.758424 4.040130 4.998664 5.055703 4.099472 36 H 7.296787 8.316172 9.604991 10.031190 9.209379 37 H 8.304618 9.118465 10.487278 11.129025 10.480083 38 H 10.013916 10.597575 11.981760 12.807443 12.337648 39 H 8.132143 8.174947 9.462301 10.593267 10.567498 40 H 5.898425 6.137861 7.480934 8.486499 8.320515 41 H 2.146028 1.081634 2.146001 3.402902 3.867498 42 H 3.908179 3.404865 2.147681 1.083161 2.162232 43 H 3.410118 3.868864 3.377281 2.162213 1.083387 44 H 2.752548 3.992750 4.928287 4.987534 4.058884 45 H 3.461353 4.469153 5.690069 6.121619 5.430938 46 H 3.332393 3.678437 4.770702 5.476156 5.248320 47 H 4.010199 4.743027 5.666770 5.989985 5.425555 48 H 2.668766 3.205894 3.956703 4.270965 3.875652 31 32 33 34 35 31 C 0.000000 32 H 6.400317 0.000000 33 H 2.984011 4.162693 0.000000 34 H 4.434794 5.024633 4.939277 0.000000 35 H 2.823830 7.125644 4.718222 3.491069 0.000000 36 H 7.845902 8.834923 8.538007 5.235771 5.212358 37 H 9.101421 8.414248 9.218472 5.622400 6.806248 38 H 10.990936 9.136535 10.836859 6.999280 8.928244 39 H 9.422677 7.413453 9.462772 4.996042 8.072218 40 H 7.124842 6.524415 7.562965 2.752535 5.623866 41 H 3.367017 5.154967 4.125809 3.169518 4.522626 42 H 3.386795 7.796829 4.661554 6.930390 6.062993 43 H 2.135597 7.884309 3.962077 6.556522 4.572165 44 H 2.821549 5.160976 2.696422 3.633607 2.562766 45 H 4.113808 4.605217 3.796804 2.539767 3.070253 46 H 4.258956 7.389609 6.179911 2.648063 3.061399 47 H 4.432709 8.586349 6.758268 3.889293 2.512526 48 H 3.076791 7.833419 5.640721 3.743055 2.474031 36 37 38 39 40 36 H 0.000000 37 H 2.336614 0.000000 38 H 4.726910 2.457403 0.000000 39 H 6.291834 4.957326 4.303443 0.000000 40 H 4.747456 4.298085 4.956550 2.472128 0.000000 41 H 8.219352 8.790187 10.065173 7.333062 5.455600 42 H 11.095116 12.212095 13.878810 11.571720 9.507937 43 H 9.719359 11.123939 13.085607 11.529326 9.238732 44 H 5.985861 7.000205 8.945402 8.242368 6.075943 45 H 4.836290 5.447267 7.241119 6.598909 4.561254 46 H 5.816735 6.899190 8.475806 6.380827 4.040732 47 H 5.393046 7.007461 8.908445 7.556024 5.157824 48 H 6.714310 8.125866 9.936823 8.085836 5.700270 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518512 0.000000 44 H 4.475553 5.984480 4.538688 0.000000 45 H 4.538512 7.176784 6.087474 1.771964 0.000000 46 H 3.518057 6.436038 6.082751 4.762075 4.411240 47 H 4.911907 6.909446 6.005981 4.906993 4.852968 48 H 3.563905 5.172205 4.573847 4.424160 4.756216 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319169 0.0729735 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4778856911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4354295562 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000001 -0.000007 0.000008 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3657 3654. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000901 0.000001760 0.000001346 2 9 0.000000130 0.000002047 0.000001586 3 9 -0.000002270 -0.000000303 -0.000000185 4 8 -0.000001138 0.000000861 -0.000000758 5 7 0.000001863 -0.000001495 0.000000375 6 7 0.000000562 -0.000000794 -0.000000560 7 7 0.000001685 -0.000000987 0.000000384 8 7 0.000000673 -0.000000094 0.000000356 9 7 0.000000005 -0.000003316 -0.000001822 10 6 0.000002830 -0.000001965 -0.000001243 11 6 0.000002367 -0.000000073 -0.000000394 12 6 0.000001185 0.000001213 0.000000580 13 6 0.000001093 -0.000000902 0.000000317 14 6 -0.000000583 0.000000997 0.000000551 15 6 -0.000001480 0.000000962 0.000000393 16 6 -0.000001864 0.000001470 0.000000291 17 6 0.000000425 0.000001184 0.000001108 18 6 -0.000000357 0.000000620 0.000000328 19 6 -0.000000166 -0.000002147 -0.000001739 20 6 0.000000202 -0.000000428 -0.000000393 21 6 0.000000608 -0.000000331 -0.000000110 22 6 0.000000342 -0.000001035 -0.000000543 23 6 0.000000020 -0.000001968 -0.000001233 24 6 -0.000000428 -0.000001873 -0.000001045 25 6 -0.000001170 -0.000000674 -0.000000594 26 6 -0.000000509 0.000000678 0.000000108 27 6 -0.000001248 0.000000169 0.000000115 28 6 -0.000000120 -0.000000081 -0.000001385 29 6 -0.000000797 0.000000635 0.000000881 30 6 -0.000000566 0.000001436 0.000000758 31 6 0.000000236 0.000000965 0.000000315 32 1 0.000002201 -0.000002496 -0.000000940 33 1 0.000001621 -0.000000238 0.000000367 34 1 -0.000000544 -0.000000697 0.000000191 35 1 -0.000000059 0.000001844 0.000000970 36 1 0.000000196 0.000001479 0.000000904 37 1 0.000000872 0.000000152 0.000000190 38 1 0.000000930 -0.000001172 -0.000000612 39 1 -0.000001113 -0.000002202 -0.000001579 40 1 -0.000001010 -0.000000959 -0.000000942 41 1 -0.000001073 -0.000000634 -0.000000629 42 1 -0.000000925 0.000000804 0.000000189 43 1 0.000000013 0.000001878 0.000001121 44 1 0.000001189 0.000000977 0.000001037 45 1 0.000001394 0.000000041 0.000000361 46 1 -0.000002142 0.000000935 0.000000066 47 1 -0.000002048 0.000001984 0.000000849 48 1 -0.000001936 0.000001774 0.000000668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003316 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001086 RMS 0.000000190 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.38D-10 DEPred=-1.73D-10 R= 1.37D+00 Trust test= 1.37D+00 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00186 0.00291 0.00337 0.00613 0.00832 Eigenvalues --- 0.00908 0.01086 0.01330 0.01518 0.01634 Eigenvalues --- 0.01799 0.01866 0.02041 0.02102 0.02112 Eigenvalues --- 0.02156 0.02163 0.02190 0.02193 0.02204 Eigenvalues --- 0.02215 0.02218 0.02224 0.02240 0.02243 Eigenvalues --- 0.02253 0.02269 0.02277 0.02297 0.02372 Eigenvalues --- 0.02427 0.02499 0.02566 0.03057 0.04346 Eigenvalues --- 0.04716 0.04976 0.05214 0.05434 0.05555 Eigenvalues --- 0.05631 0.05935 0.06075 0.06613 0.07083 Eigenvalues --- 0.07268 0.08409 0.08513 0.09510 0.12716 Eigenvalues --- 0.15421 0.15662 0.15840 0.15952 0.15997 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16021 0.16036 0.16209 0.17113 0.17980 Eigenvalues --- 0.19084 0.19706 0.20565 0.22011 0.22191 Eigenvalues --- 0.22704 0.22944 0.23301 0.23383 0.23931 Eigenvalues --- 0.24128 0.24649 0.24698 0.24886 0.24982 Eigenvalues --- 0.25025 0.25103 0.25512 0.25908 0.26371 Eigenvalues --- 0.27243 0.27999 0.29235 0.30072 0.30388 Eigenvalues --- 0.31449 0.32893 0.34417 0.34553 0.34596 Eigenvalues --- 0.34650 0.34734 0.34855 0.35059 0.35389 Eigenvalues --- 0.35453 0.35504 0.35558 0.35579 0.35612 Eigenvalues --- 0.35616 0.35839 0.35907 0.36085 0.36476 Eigenvalues --- 0.39566 0.40185 0.40855 0.42108 0.42596 Eigenvalues --- 0.43096 0.43910 0.45286 0.45852 0.46708 Eigenvalues --- 0.46775 0.47001 0.47117 0.47258 0.47639 Eigenvalues --- 0.47862 0.48237 0.49781 0.50836 0.52356 Eigenvalues --- 0.53036 0.53692 0.54059 0.56164 0.59742 Eigenvalues --- 0.64200 0.67260 1.28335 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.98037034D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.93534 0.02220 -0.04139 0.06794 0.01591 Iteration 1 RMS(Cart)= 0.00001902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46220 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90067 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.314159D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992887 7.927660 6.677171 2 9 0 -2.007173 10.812271 2.835671 3 9 0 2.411880 9.469699 -0.000246 4 8 0 1.072993 8.393447 4.471033 5 7 0 1.117278 11.169578 5.084505 6 7 0 2.151618 10.906412 5.915014 7 7 0 2.699902 12.550542 4.462583 8 7 0 -0.511359 7.358173 6.486197 9 7 0 3.789754 4.281951 11.978686 10 6 0 3.071501 11.759074 5.503530 11 6 0 1.464341 12.145086 4.227313 12 6 0 -0.104899 10.396103 5.145256 13 6 0 -0.064497 9.169007 4.193346 14 6 0 -1.365179 8.319378 4.372095 15 6 0 -1.373680 7.104164 3.433483 16 6 0 -1.499346 7.859259 5.800298 17 6 0 -2.209246 7.235680 8.040498 18 6 0 -0.890926 7.007127 7.765307 19 6 0 2.997844 4.744316 11.268502 20 6 0 0.109707 6.429034 8.681396 21 6 0 -0.108364 6.398565 10.064220 22 6 0 0.832848 5.843733 10.916377 23 6 0 2.017522 5.316250 10.389663 24 6 0 2.251283 5.348962 9.010578 25 6 0 1.300613 5.902623 8.167359 26 6 0 0.062372 9.652417 2.751278 27 6 0 1.187898 9.325576 1.997026 28 6 0 1.313126 9.799848 0.701469 29 6 0 0.352750 10.600411 0.105765 30 6 0 -0.775791 10.932642 0.846855 31 6 0 -0.899406 10.457753 2.141270 32 1 0 4.042500 11.816362 5.974787 33 1 0 0.795051 12.524452 3.468654 34 1 0 0.904895 7.946713 5.320355 35 1 0 -2.219808 8.956934 4.135773 36 1 0 -2.757756 7.022069 8.945721 37 1 0 -1.011527 6.825734 10.485819 38 1 0 0.658277 5.825615 11.985935 39 1 0 3.170000 4.940446 8.605501 40 1 0 1.475432 5.924273 7.098205 41 1 0 1.961260 8.705607 2.430017 42 1 0 0.485228 10.953989 -0.909455 43 1 0 -1.559162 11.555893 0.432590 44 1 0 -0.946191 11.045165 4.900601 45 1 0 -0.210370 10.061379 6.177547 46 1 0 -0.494452 6.482326 3.614607 47 1 0 -2.270240 6.502737 3.599897 48 1 0 -1.364978 7.426568 2.389907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904054 0.000000 3 F 8.727961 5.419683 0.000000 4 O 4.649234 4.244119 4.789914 0.000000 5 N 5.471753 3.866150 5.515458 2.843451 0.000000 6 N 5.993312 5.175593 6.092797 3.092492 1.352354 7 N 7.660502 5.274939 5.430598 4.464117 2.190559 8 N 2.553187 5.243529 7.421442 2.764570 4.375386 9 N 9.348875 12.642949 13.126540 8.980536 10.105012 10 C 7.268698 5.814365 5.997323 4.048152 2.083765 11 C 6.607221 3.970450 5.091933 3.779861 1.344190 12 C 4.096395 3.020932 5.802465 2.419223 1.447643 13 C 4.035567 2.884023 4.879454 1.404453 2.488582 14 C 2.848904 2.997878 5.891246 2.441303 3.846266 15 C 3.717727 3.809036 5.631759 2.953806 5.045626 16 C 1.733277 4.215114 7.178964 2.944356 4.279871 17 C 1.718019 6.318471 9.539351 4.985439 5.939631 18 C 2.539618 6.326645 8.790711 4.078124 5.342807 19 C 8.191633 11.531822 12.233449 7.951528 9.113855 20 C 3.986086 7.607001 9.482434 4.744891 6.035362 21 C 4.704328 8.679758 10.820211 6.054659 7.004451 22 C 6.078640 9.902015 11.610927 6.935500 7.902928 23 C 6.760640 10.171884 11.196288 6.737318 7.950887 24 C 6.292518 9.279638 9.909652 5.591486 7.111933 25 C 4.975497 7.966994 8.981576 4.463052 6.105605 26 C 5.265172 2.373900 3.622770 2.358796 2.976332 27 C 6.429378 3.622440 2.346912 2.646277 3.596923 28 C 7.599728 4.074826 1.344865 4.030539 4.596251 29 C 7.843486 3.614762 2.351546 4.944190 5.069153 30 C 6.923729 2.342259 3.608190 4.795851 4.647313 31 C 5.599861 1.354631 4.065336 3.685039 3.638178 32 H 8.069202 6.889179 6.623199 4.774473 3.125357 33 H 6.765616 3.344352 4.896828 4.259956 2.133187 34 H 4.127229 4.781759 5.735789 0.974256 3.238455 35 H 2.848817 2.275469 6.230740 3.357448 4.114855 36 H 2.453915 7.229227 10.618209 6.047987 6.864890 37 H 4.432361 8.683810 11.343184 6.555959 7.250861 38 H 6.777357 10.756333 12.650020 7.952326 8.740616 39 H 7.114990 9.724834 9.754371 5.780526 7.444003 40 H 4.914947 7.361404 7.989680 3.627783 5.629963 41 H 6.571689 4.511214 2.587097 2.247712 3.718839 42 H 8.877660 4.500901 2.596491 5.987612 6.031046 43 H 7.363046 2.555090 4.506521 5.765269 5.380788 44 H 4.130860 2.333208 6.146303 3.360542 2.075381 45 H 3.541862 3.867878 6.737315 2.709466 2.045848 46 H 4.208381 4.652258 5.517094 2.615862 5.169972 47 H 3.467310 4.384670 6.609550 3.938384 5.954725 48 H 4.613222 3.474782 4.914456 3.348080 5.237612 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472997 6.431788 0.000000 9 N 9.128805 11.227162 7.624313 0.000000 10 C 1.320052 1.359440 5.759379 9.917202 0.000000 11 C 2.203406 1.321498 5.649821 11.283626 2.088229 12 C 2.438199 3.602021 3.345497 9.962276 3.474992 13 C 3.300588 4.375976 2.955667 9.967451 4.273115 14 C 4.630466 5.868204 2.474338 10.036652 5.726761 15 C 5.748288 6.878673 3.182323 10.375279 6.761133 16 C 4.756874 6.436716 1.302943 8.885054 6.015753 17 C 6.083511 8.071492 2.305142 7.760273 7.401595 18 C 5.280633 7.384543 1.379648 6.862063 6.587675 19 C 8.206544 10.360814 6.482068 1.159855 9.080042 20 C 5.645281 7.872760 2.463316 5.387470 6.876074 21 C 6.530247 8.781316 3.726326 4.831207 7.723115 22 C 7.237646 9.493084 4.871029 3.508697 8.324767 23 C 7.161731 9.377148 5.079542 2.595298 8.154456 24 C 6.362209 8.529259 4.247543 3.509283 7.352665 25 C 5.552943 7.738100 2.868480 4.832040 6.673084 26 C 3.993329 4.276009 4.420672 11.308418 4.589962 27 C 4.333409 4.331920 5.187563 11.482219 4.665345 28 C 5.395239 4.861630 6.538623 12.796737 5.476334 29 C 6.089084 5.319210 7.208932 13.881721 6.153859 30 C 5.852918 5.269870 6.681985 13.747492 6.096660 31 C 4.873519 4.766893 5.351295 12.526112 5.363425 32 H 2.099289 2.151360 6.393326 9.637325 1.080834 33 H 3.231564 2.148728 6.123946 12.219972 3.147817 34 H 3.266153 5.015282 1.926485 8.129346 4.388830 35 H 5.106421 6.101178 3.316523 10.930763 6.141719 36 H 6.955233 8.969312 3.347914 7.718614 8.262453 37 H 6.895628 9.100962 4.065789 5.634872 8.113703 38 H 8.056094 10.295324 5.827856 3.491289 9.113241 39 H 6.623336 8.677461 4.887665 3.492289 7.491704 40 H 5.165160 7.235556 2.525463 5.645564 6.255823 41 H 4.126134 4.411398 4.937815 10.681254 4.472446 42 H 7.025133 6.025989 8.283642 14.884224 6.961562 43 H 6.651968 5.947251 7.440759 14.657198 6.870135 44 H 3.262623 3.968881 4.036966 10.875179 4.124930 45 H 2.522299 4.196036 2.737368 9.113506 3.755948 46 H 5.645007 6.909863 3.002236 9.651626 6.642900 47 H 6.656197 7.875436 3.486568 10.576366 7.732212 48 H 6.074713 6.861075 4.184845 11.331573 6.938847 11 12 13 14 15 11 C 0.000000 12 C 2.522711 0.000000 13 C 3.345974 1.553554 0.000000 14 C 4.760587 2.549289 1.563840 0.000000 15 C 5.839129 3.921331 2.560260 1.535516 0.000000 16 C 5.442981 2.968020 2.521216 1.506478 2.487524 17 C 7.220657 4.774828 4.810227 3.917147 4.684022 18 C 6.668081 4.355188 4.256244 3.668897 4.359721 19 C 10.329635 8.891786 8.888963 8.909404 9.277210 20 C 7.372051 5.318645 5.261216 4.931406 5.495164 21 C 8.340587 6.338496 6.491875 6.137540 6.787162 22 C 9.211374 7.410080 7.553928 7.334015 7.902604 23 C 9.214856 7.603512 7.587680 7.528119 7.942628 24 C 8.347826 6.779819 6.569726 6.589211 6.879323 25 C 7.383706 5.594634 5.322177 5.229836 5.568224 26 C 3.218322 2.512405 1.526218 2.538098 3.003538 27 C 3.605584 3.567731 2.533146 3.629269 3.682358 28 C 4.237285 4.702506 3.806443 4.778975 4.685034 29 C 4.539693 5.064352 4.351015 5.133806 5.126208 30 C 4.232695 4.383403 3.849071 4.427623 4.658901 31 C 3.575747 3.107889 2.562997 3.125087 3.625095 32 H 3.131873 4.461634 5.200908 6.636303 7.615645 33 H 1.080477 2.854956 3.538787 4.813050 5.838164 34 H 4.374249 2.655156 1.924545 2.488235 3.076049 35 H 4.872951 2.750110 2.166485 1.092115 2.154507 36 H 8.144616 5.732826 5.869247 4.953821 5.683940 37 H 8.578713 6.487767 6.781078 6.303465 7.067116 38 H 10.039007 8.262366 8.510295 8.263401 8.883016 39 H 8.601433 7.243098 6.914464 7.064472 7.216403 40 H 6.851325 5.129203 4.619295 4.608392 4.789548 41 H 3.912443 3.807796 2.725392 3.871181 3.833196 42 H 5.363185 6.108929 5.433869 6.185462 6.094079 43 H 4.887601 5.066479 4.698354 5.102191 5.371932 44 H 2.733827 1.090371 2.190334 2.807986 4.226898 45 H 3.309064 1.090316 2.180519 2.761849 4.198607 46 H 6.023216 4.220462 2.781737 2.169497 1.092031 47 H 6.795355 4.715415 3.510909 2.171545 1.092350 48 H 5.800476 4.242392 2.824843 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734910 6.613674 5.702212 0.000000 20 C 3.596570 2.537513 1.474679 4.227615 0.000000 21 C 4.716936 3.034784 2.503548 3.719592 1.400245 22 C 5.972917 4.411635 3.775464 2.453552 2.420878 23 C 6.316449 5.202726 4.266777 1.435443 2.792172 24 C 5.538475 4.939340 3.764796 2.453808 2.421005 25 C 4.155860 3.756627 2.486849 3.720129 1.399857 26 C 3.866640 6.243134 5.748636 10.259121 6.749721 27 C 4.882238 7.240982 6.555134 10.498768 7.364324 28 C 6.137911 8.534836 7.909168 11.834647 8.745847 29 C 6.585734 8.991398 8.551433 12.880104 9.539440 30 C 5.874165 8.214063 7.955369 12.694346 9.080013 31 C 4.527758 6.848236 6.598233 11.451563 7.747395 32 H 6.811841 8.020857 7.118525 8.895424 7.198327 33 H 5.697794 7.609118 7.193374 11.234788 8.049628 34 H 2.453237 4.195548 3.175781 7.072216 3.772569 35 H 2.120047 4.267283 4.329109 9.790090 5.699088 36 H 3.489723 1.079778 2.208768 6.611384 2.940051 37 H 4.822888 2.753576 2.729219 4.584752 2.161129 38 H 6.859530 5.077149 4.648624 2.675348 3.403678 39 H 6.179921 5.875680 4.633381 2.675758 3.403976 40 H 3.778629 4.023004 2.686494 4.593628 2.150926 41 H 4.904172 7.143620 6.283718 9.740901 6.905851 42 H 7.650926 10.059208 9.629278 13.898774 10.611345 43 H 6.517743 8.773091 8.654857 13.586054 9.854573 44 H 3.356402 5.095727 4.951297 9.788068 6.059537 45 H 2.579363 3.930734 3.508931 8.030045 4.423307 46 H 2.771823 4.805890 4.202489 8.590630 5.102960 47 H 2.697442 4.501096 4.416736 9.468488 5.611703 48 H 3.440355 5.716503 5.412538 10.249787 6.538547 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789153 2.407577 1.386121 0.000000 26 C 8.005987 9.042596 8.998327 7.905055 6.702845 27 C 8.679131 9.581447 9.338059 8.132291 7.057076 28 C 10.062329 10.964756 10.698595 9.472688 8.421878 29 C 10.818455 11.820568 11.681284 10.510844 9.378537 30 C 10.293839 11.396490 11.419792 10.343454 9.121531 31 C 8.937331 10.064412 10.147882 9.122169 7.867848 32 H 7.956486 8.390083 8.114378 7.365579 6.877327 33 H 9.046776 10.005100 10.067422 9.182657 8.135235 34 H 5.091926 5.978560 5.818519 4.709439 3.527085 35 H 6.793374 8.061471 8.385743 7.534709 6.162456 36 H 2.942630 4.261971 5.272387 5.281474 4.281281 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872990 39 H 3.873196 3.408572 2.157005 1.083981 2.147641 40 H 3.395675 3.872704 3.390760 2.142451 1.083569 41 H 8.239347 9.026735 8.651409 7.392899 6.419522 42 H 11.896460 12.887430 12.720145 11.530062 10.419678 43 H 11.021395 12.176218 12.282879 11.252882 9.998221 44 H 6.996842 8.149198 8.469585 7.717673 6.493502 45 H 5.341614 6.429102 6.724707 6.024340 4.851564 46 H 6.461702 7.448850 7.319230 6.159552 4.928069 47 H 6.817039 7.974604 8.117486 7.144987 5.828622 48 H 7.844166 8.946311 8.938168 7.824773 6.542685 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390394 0.000000 31 C 1.394881 2.378963 2.720508 2.394060 1.384309 32 H 5.560134 5.493209 6.270861 7.038339 7.091725 33 H 3.049596 3.542997 3.917803 3.899563 3.446046 34 H 3.196784 3.609137 4.993483 5.876983 5.634951 35 H 2.758419 4.040124 4.998658 5.055694 4.099463 36 H 7.296778 8.316171 9.604990 10.031182 9.209365 37 H 8.304608 9.118459 10.487272 11.129015 10.480071 38 H 10.013911 10.597572 11.981758 12.807438 12.337641 39 H 8.132155 8.174964 9.462320 10.593282 10.567510 40 H 5.898438 6.137880 7.480953 8.486513 8.320525 41 H 2.146027 1.081634 2.146001 3.402902 3.867498 42 H 3.908179 3.404864 2.147680 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752551 3.992753 4.928290 4.987536 4.058886 45 H 3.461352 4.469152 5.690068 6.121617 5.430937 46 H 3.332397 3.678443 4.770709 5.476162 5.248326 47 H 4.010202 4.743031 5.666775 5.989989 5.425558 48 H 2.668768 3.205895 3.956707 4.270969 3.875656 31 32 33 34 35 31 C 0.000000 32 H 6.400320 0.000000 33 H 2.984020 4.162693 0.000000 34 H 4.434795 5.024642 4.939287 0.000000 35 H 2.823821 7.125644 4.718222 3.491067 0.000000 36 H 7.845887 8.834884 8.537970 5.235767 5.212359 37 H 9.101408 8.414213 9.218445 5.622392 6.806250 38 H 10.990928 9.136516 10.836845 6.999274 8.928246 39 H 9.422687 7.413511 9.462808 4.996052 8.072216 40 H 7.124851 6.524463 7.562997 2.752549 5.623863 41 H 3.367016 5.154973 4.125820 3.169523 4.522622 42 H 3.386795 7.796836 4.661564 6.930393 6.062984 43 H 2.135598 7.884314 3.962084 6.556523 4.572156 44 H 2.821551 5.160975 2.696422 3.633609 2.562766 45 H 4.113808 4.605212 3.796802 2.539765 3.070258 46 H 4.258959 7.389609 6.179920 2.648052 3.061398 47 H 4.432712 8.586350 6.758276 3.889284 2.512526 48 H 3.076795 7.833420 5.640731 3.743047 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336614 0.000000 38 H 4.726911 2.457403 0.000000 39 H 6.291836 4.957326 4.303442 0.000000 40 H 4.747458 4.298084 4.956549 2.472128 0.000000 41 H 8.219356 8.790184 10.065172 7.333082 5.455623 42 H 11.095108 12.212085 13.878805 11.571736 9.507952 43 H 9.719341 11.123926 13.085599 11.529336 9.238741 44 H 5.985821 7.000180 8.945388 8.242385 6.075957 45 H 4.836255 5.447243 7.241106 6.598926 4.561271 46 H 5.816756 6.899192 8.475800 6.380801 4.040708 47 H 5.393071 7.007468 8.908442 7.555994 5.157794 48 H 6.714324 8.125867 9.936818 8.085817 5.700253 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518512 0.000000 44 H 4.475555 5.984482 4.538689 0.000000 45 H 4.538510 7.176782 6.087474 1.771964 0.000000 46 H 3.518061 6.436045 6.082757 4.762074 4.411235 47 H 4.911909 6.909450 6.005985 4.906994 4.852966 48 H 3.563904 5.172210 4.573853 4.424162 4.756213 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319173 0.0729734 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4781171622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4356610367 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000015 0.000009 -0.000008 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3666 3478. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2932 913. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001846 0.000001036 2 9 0.000000376 0.000001890 0.000001129 3 9 -0.000001684 -0.000000534 -0.000000621 4 8 -0.000000754 -0.000000076 -0.000000533 5 7 0.000001878 -0.000000700 -0.000000185 6 7 0.000001048 -0.000000576 -0.000000118 7 7 0.000002433 -0.000001610 -0.000000550 8 7 -0.000000150 0.000000413 0.000000713 9 7 -0.000000070 -0.000003060 -0.000001962 10 6 0.000002341 -0.000001849 -0.000000732 11 6 0.000001614 -0.000000266 0.000000442 12 6 0.000000850 0.000000352 0.000000572 13 6 -0.000000040 0.000000403 0.000000074 14 6 -0.000000609 0.000001067 0.000000579 15 6 -0.000001480 0.000001386 0.000000474 16 6 -0.000000332 0.000001405 0.000000785 17 6 0.000000325 0.000001058 0.000000822 18 6 0.000000217 0.000000548 -0.000000309 19 6 -0.000000111 -0.000002526 -0.000001592 20 6 0.000000024 -0.000000433 -0.000000237 21 6 0.000000493 -0.000000417 -0.000000195 22 6 0.000000575 -0.000001231 -0.000000610 23 6 -0.000000072 -0.000001725 -0.000001221 24 6 -0.000000463 -0.000001665 -0.000000977 25 6 -0.000000883 -0.000000893 -0.000000716 26 6 -0.000000467 0.000000415 0.000000344 27 6 -0.000001131 -0.000000062 0.000000059 28 6 -0.000000798 0.000000020 -0.000000398 29 6 -0.000000819 0.000000724 0.000000319 30 6 -0.000000465 0.000001380 0.000001013 31 6 0.000000123 0.000001255 0.000000838 32 1 0.000002314 -0.000002396 -0.000001012 33 1 0.000001711 -0.000000118 0.000000316 34 1 -0.000000400 -0.000000443 -0.000000322 35 1 -0.000000263 0.000001806 0.000001074 36 1 0.000000340 0.000001406 0.000000964 37 1 0.000000828 0.000000083 0.000000258 38 1 0.000000863 -0.000001208 -0.000000520 39 1 -0.000001007 -0.000002137 -0.000001613 40 1 -0.000000974 -0.000000866 -0.000000799 41 1 -0.000001022 -0.000000680 -0.000000632 42 1 -0.000001004 0.000000827 0.000000247 43 1 -0.000000017 0.000001928 0.000001123 44 1 0.000001471 0.000000976 0.000000916 45 1 0.000001367 0.000000135 0.000000427 46 1 -0.000002106 0.000000772 0.000000018 47 1 -0.000002079 0.000001858 0.000000761 48 1 -0.000001930 0.000001516 0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003060 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000986 RMS 0.000000201 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -7.64D-11 DEPred=-3.31D-11 R= 2.31D+00 Trust test= 2.31D+00 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00134 0.00283 0.00330 0.00568 0.00816 Eigenvalues --- 0.00914 0.01208 0.01410 0.01617 0.01712 Eigenvalues --- 0.01809 0.01850 0.01989 0.02104 0.02115 Eigenvalues --- 0.02156 0.02166 0.02190 0.02200 0.02206 Eigenvalues --- 0.02216 0.02225 0.02231 0.02241 0.02247 Eigenvalues --- 0.02253 0.02270 0.02280 0.02293 0.02422 Eigenvalues --- 0.02473 0.02499 0.02880 0.03226 0.04292 Eigenvalues --- 0.04633 0.05176 0.05277 0.05553 0.05623 Eigenvalues --- 0.05712 0.05940 0.06546 0.06664 0.07120 Eigenvalues --- 0.08086 0.08417 0.08721 0.09476 0.12733 Eigenvalues --- 0.14261 0.15636 0.15756 0.15942 0.15997 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16019 0.16052 0.16215 0.17296 0.18284 Eigenvalues --- 0.19117 0.19551 0.20498 0.21613 0.22048 Eigenvalues --- 0.22691 0.22953 0.23356 0.23650 0.23780 Eigenvalues --- 0.24180 0.24675 0.24711 0.24979 0.24991 Eigenvalues --- 0.25037 0.25174 0.25769 0.25916 0.26384 Eigenvalues --- 0.27476 0.28135 0.29305 0.30135 0.30600 Eigenvalues --- 0.31427 0.32932 0.34396 0.34546 0.34596 Eigenvalues --- 0.34672 0.34806 0.34867 0.35056 0.35346 Eigenvalues --- 0.35453 0.35506 0.35559 0.35580 0.35606 Eigenvalues --- 0.35631 0.35861 0.35922 0.36077 0.36450 Eigenvalues --- 0.38984 0.40224 0.40869 0.42078 0.42571 Eigenvalues --- 0.43039 0.43937 0.44808 0.45850 0.46719 Eigenvalues --- 0.46783 0.46995 0.47109 0.47542 0.47697 Eigenvalues --- 0.47877 0.48248 0.50118 0.50762 0.52261 Eigenvalues --- 0.52992 0.53385 0.54090 0.55967 0.59641 Eigenvalues --- 0.63965 0.67211 1.28256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.97846356D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.39897 0.86265 -0.14204 -0.17584 0.05626 Iteration 1 RMS(Cart)= 0.00002703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.440353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927634 6.677162 2 9 0 -2.007173 10.812287 2.835678 3 9 0 2.411860 9.469685 -0.000258 4 8 0 1.072988 8.393448 4.471030 5 7 0 1.117289 11.169566 5.084513 6 7 0 2.151615 10.906395 5.915039 7 7 0 2.699943 12.550497 4.462595 8 7 0 -0.511362 7.358181 6.486196 9 7 0 3.789769 4.281994 11.978690 10 6 0 3.071517 11.759037 5.503556 11 6 0 1.464379 12.145058 4.227314 12 6 0 -0.104897 10.396106 5.145257 13 6 0 -0.064501 9.169010 4.193345 14 6 0 -1.365185 8.319384 4.372094 15 6 0 -1.373690 7.104173 3.433478 16 6 0 -1.499352 7.859259 5.800296 17 6 0 -2.209255 7.235655 8.040489 18 6 0 -0.890930 7.007122 7.765302 19 6 0 2.997855 4.744351 11.268505 20 6 0 0.109706 6.429038 8.681393 21 6 0 -0.108379 6.398543 10.064214 22 6 0 0.832836 5.843720 10.916373 23 6 0 2.017530 5.316274 10.389664 24 6 0 2.251305 5.349013 9.010582 25 6 0 1.300630 5.902664 8.167361 26 6 0 0.062365 9.652420 2.751276 27 6 0 1.187886 9.325572 1.997019 28 6 0 1.313111 9.799842 0.701461 29 6 0 0.352737 10.600411 0.105761 30 6 0 -0.775799 10.932649 0.846857 31 6 0 -0.899410 10.457761 2.141272 32 1 0 4.042510 11.816315 5.974826 33 1 0 0.795105 12.524425 3.468641 34 1 0 0.904889 7.946713 5.320351 35 1 0 -2.219813 8.956943 4.135776 36 1 0 -2.757768 7.022031 8.945706 37 1 0 -1.011557 6.825683 10.485810 38 1 0 0.658254 5.825581 11.985929 39 1 0 3.170037 4.940526 8.605508 40 1 0 1.475461 5.924334 7.098209 41 1 0 1.961246 8.705598 2.430008 42 1 0 0.485213 10.953987 -0.909459 43 1 0 -1.559168 11.555905 0.432595 44 1 0 -0.946182 11.045176 4.900601 45 1 0 -0.210375 10.061380 6.177546 46 1 0 -0.494461 6.482335 3.614596 47 1 0 -2.270250 6.502746 3.599895 48 1 0 -1.364994 7.426581 2.389904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904068 0.000000 3 F 8.727959 5.419683 0.000000 4 O 4.649240 4.244119 4.789915 0.000000 5 N 5.471773 3.866157 5.515470 2.843441 0.000000 6 N 5.993318 5.175600 6.092832 3.092491 1.352354 7 N 7.660524 5.274957 5.430603 4.464092 2.190559 8 N 2.553187 5.243527 7.421439 2.764567 4.375371 9 N 9.348874 12.642940 13.126537 8.980530 10.104972 10 C 7.268709 5.814379 5.997353 4.048137 2.083765 11 C 6.607249 3.970466 5.091925 3.779836 1.344190 12 C 4.096418 3.020929 5.802468 2.419221 1.447642 13 C 4.035576 2.884023 4.879454 1.404452 2.488581 14 C 2.848905 2.997880 5.891241 2.441303 3.846265 15 C 3.717715 3.809038 5.631748 2.953807 5.045624 16 C 1.733277 4.215118 7.178961 2.944357 4.279871 17 C 1.718019 6.318480 9.539350 4.985442 5.939642 18 C 2.539618 6.326647 8.790709 4.078125 5.342800 19 C 8.191632 11.531813 12.233446 7.951521 9.113818 20 C 3.986086 7.606999 9.482432 4.744889 6.035344 21 C 4.704326 8.679763 10.820218 6.054666 7.004452 22 C 6.078638 9.902017 11.610933 6.935505 7.902920 23 C 6.760640 10.171877 11.196285 6.737313 7.950855 24 C 6.292519 9.279624 9.909639 5.591471 7.111880 25 C 4.975498 7.966982 8.981563 4.463036 6.105557 26 C 5.265178 2.373900 3.622769 2.358796 2.976339 27 C 6.429380 3.622440 2.346912 2.646278 3.596932 28 C 7.599729 4.074827 1.344865 4.030540 4.596263 29 C 7.843489 3.614763 2.351546 4.944190 5.069166 30 C 6.923736 2.342260 3.608190 4.795851 4.647327 31 C 5.599870 1.354631 4.065336 3.685039 3.638188 32 H 8.069206 6.889193 6.623241 4.774461 3.125357 33 H 6.765654 3.344372 4.896794 4.259927 2.133188 34 H 4.127232 4.781759 5.735790 0.974256 3.238443 35 H 2.848821 2.275472 6.230736 3.357448 4.114858 36 H 2.453914 7.229238 10.618208 6.047991 6.864905 37 H 4.432358 8.683823 11.343198 6.555973 7.250883 38 H 6.777355 10.756339 12.650032 7.952336 8.740619 39 H 7.114991 9.724815 9.754350 5.780502 7.443932 40 H 4.914949 7.361385 7.989655 3.627751 5.629895 41 H 6.571689 4.511214 2.587098 2.247713 3.718844 42 H 8.877663 4.500902 2.596491 5.987612 6.031061 43 H 7.363054 2.555090 4.506521 5.765270 5.380802 44 H 4.130894 2.333205 6.146303 3.360541 2.075382 45 H 3.541881 3.867871 6.737320 2.709467 2.045847 46 H 4.208372 4.652257 5.517076 2.615861 5.169964 47 H 3.467290 4.384676 6.609538 3.938384 5.954723 48 H 4.613210 3.474782 4.914445 3.348085 5.237612 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472973 6.431764 0.000000 9 N 9.128751 11.227090 7.624313 0.000000 10 C 1.320052 1.359440 5.759351 9.917127 0.000000 11 C 2.203405 1.321498 5.649804 11.283574 2.088229 12 C 2.438197 3.602021 3.345492 9.962259 3.474991 13 C 3.300592 4.375969 2.955664 9.967443 4.273114 14 C 4.630463 5.868201 2.474339 10.036652 5.726757 15 C 5.748288 6.878664 3.182329 10.375290 6.761128 16 C 4.756865 6.436711 1.302944 8.885054 6.015743 17 C 6.083507 8.071499 2.305142 7.760272 7.401592 18 C 5.280614 7.384528 1.379648 6.862063 6.587653 19 C 8.206492 10.360747 6.482067 1.159855 9.079971 20 C 5.645249 7.872728 2.463315 5.387470 6.876035 21 C 6.530234 8.781307 3.726327 4.831206 7.723098 22 C 7.237624 9.493061 4.871030 3.508697 8.324737 23 C 7.161683 9.377091 5.079542 2.595298 8.154394 24 C 6.362139 8.529176 4.247541 3.509283 7.352576 25 C 5.552878 7.738027 2.868477 4.832040 6.673005 26 C 3.993346 4.276012 4.420669 11.308412 4.589975 27 C 4.333434 4.331919 5.187559 11.482213 4.665364 28 C 5.395270 4.861639 6.538621 12.796733 5.476363 29 C 6.089113 5.319231 7.208929 13.881715 6.153891 30 C 5.852940 5.269894 6.681983 13.747485 6.096688 31 C 4.873535 4.766910 5.351293 12.526105 5.363444 32 H 2.099289 2.151360 6.393293 9.637233 1.080834 33 H 3.231564 2.148728 6.123934 12.219927 3.147817 34 H 3.266144 5.015256 1.926481 8.129340 4.388810 35 H 5.106419 6.101184 3.316522 10.930760 6.141720 36 H 6.955233 8.969328 3.347914 7.718615 8.262456 37 H 6.895637 9.100981 4.065792 5.634871 8.113712 38 H 8.056084 10.295317 5.827858 3.491288 9.113226 39 H 6.623247 8.677349 4.887662 3.492290 7.491589 40 H 5.165076 7.235459 2.525459 5.645564 6.255723 41 H 4.126159 4.411387 4.937811 10.681250 4.472459 42 H 7.025164 6.026013 8.283640 14.884218 6.961597 43 H 6.651990 5.947280 7.440757 14.657190 6.870164 44 H 3.262620 3.968888 4.036968 10.875164 4.124931 45 H 2.522292 4.196036 2.737360 9.113491 3.755944 46 H 5.645003 6.909842 3.002246 9.651642 6.642887 47 H 6.656193 7.875428 3.486573 10.576378 7.732205 48 H 6.074719 6.861070 4.184850 11.331585 6.938849 11 12 13 14 15 11 C 0.000000 12 C 2.522712 0.000000 13 C 3.345966 1.553555 0.000000 14 C 4.760585 2.549290 1.563840 0.000000 15 C 5.839121 3.921332 2.560259 1.535516 0.000000 16 C 5.442982 2.968026 2.521218 1.506479 2.487523 17 C 7.220674 4.774845 4.810233 3.917147 4.684015 18 C 6.668075 4.355192 4.256245 3.668898 4.359722 19 C 10.329588 8.891770 8.888955 8.909404 9.277220 20 C 7.372031 5.318641 5.261214 4.931407 5.495169 21 C 8.340588 6.338507 6.491881 6.137542 6.787163 22 C 9.211364 7.410084 7.553931 7.334017 7.902608 23 C 9.214816 7.603499 7.587674 7.528120 7.942637 24 C 8.347762 6.779791 6.569711 6.589209 6.879336 25 C 7.383649 5.594609 5.322162 5.229834 5.568237 26 C 3.218318 2.512407 1.526218 2.538097 3.003534 27 C 3.605574 3.567734 2.533147 3.629265 3.682350 28 C 4.237282 4.702509 3.806444 4.778972 4.685024 29 C 4.539700 5.064354 4.351015 5.133803 5.126200 30 C 4.232708 4.383404 3.849072 4.427621 4.658896 31 C 3.575757 3.107889 2.562998 3.125087 3.625092 32 H 3.131873 4.461632 5.200907 6.636297 7.615639 33 H 1.080477 2.854958 3.538775 4.813050 5.838154 34 H 4.374227 2.655156 1.924544 2.488235 3.076051 35 H 4.872958 2.750111 2.166484 1.092115 2.154507 36 H 8.144640 5.732846 5.869254 4.953821 5.683931 37 H 8.578740 6.487793 6.781092 6.303469 7.067112 38 H 10.039010 8.262378 8.510303 8.263404 8.883018 39 H 8.601345 7.243058 6.914442 7.064469 7.216420 40 H 6.851246 5.129162 4.619269 4.608388 4.789565 41 H 3.912425 3.807800 2.725392 3.871176 3.833186 42 H 5.363194 6.108931 5.433869 6.185459 6.094070 43 H 4.887620 5.066480 4.698355 5.102190 5.371929 44 H 2.733836 1.090371 2.190336 2.807993 4.226904 45 H 3.309066 1.090316 2.180518 2.761846 4.198605 46 H 6.023197 4.220461 2.781733 2.169496 1.092031 47 H 6.795351 4.715416 3.510908 2.171545 1.092350 48 H 5.800469 4.242392 2.824843 2.173976 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734910 6.613674 5.702212 0.000000 20 C 3.596570 2.537512 1.474678 4.227615 0.000000 21 C 4.716937 3.034781 2.503548 3.719591 1.400245 22 C 5.972917 4.411634 3.775463 2.453552 2.420878 23 C 6.316449 5.202726 4.266777 1.435443 2.792172 24 C 5.538474 4.939341 3.764796 2.453808 2.421004 25 C 4.155859 3.756628 2.486849 3.720129 1.399857 26 C 3.866641 6.243138 5.748637 10.259114 6.749719 27 C 4.882237 7.240983 6.555133 10.498763 7.364321 28 C 6.137909 8.534837 7.909168 11.834643 8.745845 29 C 6.585732 8.991400 8.551432 12.880098 9.539437 30 C 5.874166 8.214068 7.955370 12.694340 9.080011 31 C 4.527759 6.848242 6.598234 11.451555 7.747394 32 H 6.811827 8.020846 7.118495 8.895337 7.198278 33 H 5.697800 7.609143 7.193375 11.234747 8.049615 34 H 2.453237 4.195550 3.175781 7.072211 3.772566 35 H 2.120047 4.267285 4.329110 9.790088 5.699087 36 H 3.489723 1.079778 2.208768 6.611385 2.940052 37 H 4.822889 2.753571 2.729218 4.584751 2.161129 38 H 6.859531 5.077146 4.648624 2.675348 3.403678 39 H 6.179920 5.875682 4.633381 2.675758 3.403976 40 H 3.778628 4.023007 2.686494 4.593628 2.150926 41 H 4.904169 7.143620 6.283716 9.740897 6.905848 42 H 7.650925 10.059210 9.629278 13.898768 10.611343 43 H 6.517744 8.773097 8.654858 13.586047 9.854571 44 H 3.356414 5.095753 4.951307 9.788055 6.059539 45 H 2.579364 3.930750 3.508934 8.030031 4.423303 46 H 2.771825 4.805886 4.202494 8.590645 5.102969 47 H 2.697439 4.501083 4.416733 9.468498 5.611706 48 H 3.440354 5.716497 5.412540 10.249798 6.538552 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789153 2.407578 1.386121 0.000000 26 C 8.005993 9.042600 8.998322 7.905041 6.702831 27 C 8.679138 9.581452 9.338055 8.132278 7.057062 28 C 10.062336 10.964761 10.698592 9.472675 8.421865 29 C 10.818461 11.820572 11.681280 10.510831 9.378524 30 C 10.293845 11.396494 11.419787 10.343440 9.121518 31 C 8.937337 10.064415 10.147877 9.122156 7.867836 32 H 7.956459 8.390041 8.114301 7.365475 6.877237 33 H 9.046784 10.005097 10.067389 9.182601 8.135186 34 H 5.091933 5.978564 5.818515 4.709425 3.527069 35 H 6.793375 8.061471 8.385741 7.534705 6.162452 36 H 2.942627 4.261969 5.272389 5.281477 4.281285 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872990 39 H 3.873196 3.408572 2.157005 1.083981 2.147641 40 H 3.395675 3.872704 3.390760 2.142451 1.083569 41 H 8.239354 9.026740 8.651405 7.392885 6.419507 42 H 11.896467 12.887434 12.720141 11.530048 10.419665 43 H 11.021400 12.176220 12.282874 11.252869 9.998209 44 H 6.996857 8.149206 8.469576 7.717651 6.493483 45 H 5.341626 6.429108 6.724696 6.024314 4.851538 46 H 6.461707 7.448859 7.319245 6.159571 4.928087 47 H 6.817034 7.974604 8.117495 7.145004 5.828638 48 H 7.844168 8.946316 8.938178 7.824786 6.542697 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378963 2.720508 2.394060 1.384308 32 H 5.560150 5.493235 6.270897 7.038378 7.091758 33 H 3.049579 3.542966 3.917776 3.899549 3.446048 34 H 3.196784 3.609138 4.993483 5.876983 5.634952 35 H 2.758417 4.040121 4.998655 5.055691 4.099461 36 H 7.296784 8.316173 9.604992 10.031185 9.209370 37 H 8.304623 9.118473 10.487287 11.129028 10.480085 38 H 10.013919 10.597583 11.981769 12.807448 12.337649 39 H 8.132134 8.174942 9.462298 10.593261 10.567490 40 H 5.898414 6.137854 7.480929 8.486491 8.320505 41 H 2.146027 1.081634 2.146001 3.402902 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162233 43 H 3.410119 3.868864 3.377282 2.162213 1.083387 44 H 2.752551 3.992753 4.928290 4.987534 4.058884 45 H 3.461352 4.469156 5.690072 6.121619 5.430936 46 H 3.332389 3.678429 4.770694 5.476149 5.248317 47 H 4.010199 4.743022 5.666766 5.989982 5.425555 48 H 2.668764 3.205888 3.956697 4.270960 3.875650 31 32 33 34 35 31 C 0.000000 32 H 6.400342 0.000000 33 H 2.984023 4.162694 0.000000 34 H 4.434795 5.024621 4.939264 0.000000 35 H 2.823821 7.125644 4.718234 3.491066 0.000000 36 H 7.845895 8.834878 8.538003 5.235770 5.212361 37 H 9.101422 8.414213 9.218478 5.622405 6.806253 38 H 10.990936 9.136489 10.836855 6.999282 8.928247 39 H 9.422666 7.413379 9.462729 4.996030 8.072211 40 H 7.124830 6.524352 7.562926 2.752517 5.623858 41 H 3.367016 5.154993 4.125783 3.169524 4.522618 42 H 3.386795 7.796880 4.661552 6.930394 6.062981 43 H 2.135597 7.884347 3.962097 6.556524 4.572156 44 H 2.821550 5.160975 2.696436 3.633611 2.562774 45 H 4.113806 4.605206 3.796808 2.539767 3.070252 46 H 4.258953 7.389596 6.179898 2.648053 3.061397 47 H 4.432712 8.586341 6.758273 3.889282 2.512528 48 H 3.076790 7.833423 5.640719 3.743050 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.726907 2.457403 0.000000 39 H 6.291841 4.957326 4.303442 0.000000 40 H 4.747463 4.298084 4.956549 2.472128 0.000000 41 H 8.219356 8.790198 10.065183 7.333059 5.455595 42 H 11.095111 12.212099 13.878815 11.571715 9.507931 43 H 9.719348 11.123939 13.085606 11.529316 9.238722 44 H 5.985851 7.000210 8.945404 8.242351 6.075925 45 H 4.836276 5.447271 7.241120 6.598889 4.561230 46 H 5.816749 6.899193 8.475806 6.380825 4.040732 47 H 5.393054 7.007454 8.908437 7.556018 5.157820 48 H 6.714315 8.125865 9.936822 8.085834 5.700269 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518513 0.000000 44 H 4.475555 5.984480 4.538687 0.000000 45 H 4.538516 7.176784 6.087472 1.771963 0.000000 46 H 3.518045 6.436032 6.082750 4.762077 4.411234 47 H 4.911899 6.909443 6.005984 4.907002 4.852963 48 H 3.563897 5.172200 4.573847 4.424164 4.756211 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319171 0.0729736 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4785984084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4361422735 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000003 -0.000009 0.000011 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3672 3511. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3148 1482. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000340 0.000002101 0.000000995 2 9 0.000000414 0.000001774 0.000000997 3 9 -0.000001518 -0.000000524 -0.000000712 4 8 -0.000000689 -0.000000610 -0.000000250 5 7 0.000001931 -0.000000274 -0.000000469 6 7 0.000001720 -0.000001027 -0.000000210 7 7 0.000002237 -0.000001425 -0.000000370 8 7 -0.000000328 0.000000264 0.000000419 9 7 -0.000000328 -0.000002979 -0.000002184 10 6 0.000002046 -0.000001823 -0.000000586 11 6 0.000001710 -0.000000223 0.000000531 12 6 0.000000373 -0.000000210 0.000000614 13 6 -0.000000130 0.000000812 0.000000000 14 6 -0.000000761 0.000000808 0.000000950 15 6 -0.000001394 0.000001581 0.000000557 16 6 -0.000000524 0.000001464 0.000000394 17 6 0.000000099 0.000001333 0.000000654 18 6 0.000000047 0.000000351 0.000000157 19 6 0.000000379 -0.000002828 -0.000001147 20 6 0.000000156 -0.000000417 -0.000000048 21 6 0.000000547 -0.000000369 -0.000000183 22 6 0.000000658 -0.000001046 -0.000000708 23 6 -0.000000396 -0.000001543 -0.000001377 24 6 -0.000000562 -0.000001834 -0.000001043 25 6 -0.000000710 -0.000001068 -0.000000731 26 6 -0.000000484 0.000000342 0.000000522 27 6 -0.000000834 -0.000000093 -0.000000189 28 6 -0.000001068 0.000000032 0.000000062 29 6 -0.000000782 0.000000753 0.000000125 30 6 -0.000000332 0.000001327 0.000000874 31 6 -0.000000100 0.000001421 0.000001100 32 1 0.000002302 -0.000002318 -0.000001059 33 1 0.000001683 -0.000000101 0.000000340 34 1 -0.000000260 -0.000000108 -0.000000665 35 1 -0.000000328 0.000001855 0.000001106 36 1 0.000000516 0.000001534 0.000000977 37 1 0.000000923 0.000000233 0.000000297 38 1 0.000000933 -0.000001080 -0.000000460 39 1 -0.000001058 -0.000002334 -0.000001644 40 1 -0.000001030 -0.000001005 -0.000000820 41 1 -0.000001017 -0.000000617 -0.000000631 42 1 -0.000001059 0.000000849 0.000000311 43 1 -0.000000052 0.000001909 0.000001101 44 1 0.000001535 0.000001016 0.000000738 45 1 0.000001390 0.000000200 0.000000529 46 1 -0.000002150 0.000000717 -0.000000024 47 1 -0.000002109 0.000001792 0.000000702 48 1 -0.000001934 0.000001391 0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002979 RMS 0.000001097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001067 RMS 0.000000211 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= 1.20D-10 DEPred=-6.44D-11 R=-1.86D+00 Trust test=-1.86D+00 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00129 0.00281 0.00327 0.00641 0.00862 Eigenvalues --- 0.00906 0.01215 0.01326 0.01626 0.01786 Eigenvalues --- 0.01843 0.01964 0.02057 0.02107 0.02113 Eigenvalues --- 0.02156 0.02171 0.02191 0.02206 0.02210 Eigenvalues --- 0.02217 0.02228 0.02234 0.02241 0.02248 Eigenvalues --- 0.02269 0.02273 0.02289 0.02360 0.02393 Eigenvalues --- 0.02491 0.02555 0.03021 0.03131 0.04292 Eigenvalues --- 0.04524 0.05193 0.05450 0.05559 0.05609 Eigenvalues --- 0.05639 0.05995 0.06513 0.06786 0.06950 Eigenvalues --- 0.07951 0.08365 0.08453 0.09573 0.12640 Eigenvalues --- 0.14236 0.15704 0.15789 0.15910 0.15998 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16026 0.16059 0.16136 0.17342 0.17958 Eigenvalues --- 0.19112 0.19402 0.21298 0.21972 0.22088 Eigenvalues --- 0.22786 0.22948 0.23333 0.23709 0.24097 Eigenvalues --- 0.24485 0.24669 0.24748 0.24979 0.24990 Eigenvalues --- 0.25114 0.25248 0.25880 0.26361 0.26759 Eigenvalues --- 0.27447 0.28928 0.29796 0.30160 0.30533 Eigenvalues --- 0.31933 0.32881 0.34350 0.34536 0.34588 Eigenvalues --- 0.34677 0.34755 0.34838 0.35062 0.35403 Eigenvalues --- 0.35503 0.35518 0.35532 0.35562 0.35594 Eigenvalues --- 0.35680 0.35892 0.35937 0.36153 0.36465 Eigenvalues --- 0.38983 0.40227 0.41271 0.41899 0.42567 Eigenvalues --- 0.43002 0.43979 0.44253 0.45855 0.46375 Eigenvalues --- 0.46778 0.47012 0.47117 0.47317 0.47664 Eigenvalues --- 0.47823 0.48211 0.48996 0.50367 0.52058 Eigenvalues --- 0.53119 0.53184 0.54131 0.55723 0.59596 Eigenvalues --- 0.63598 0.67506 1.28331 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.43624533D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.44432 0.35645 0.16866 0.00520 0.02538 Iteration 1 RMS(Cart)= 0.00001422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13509 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10964 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02718 0.00000 0.00000 0.00000 0.00000 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02216 D106 3.10870 0.00000 0.00000 0.00000 0.00000 3.10870 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 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=-3.654941D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992895 7.927635 6.677163 2 9 0 -2.007176 10.812282 2.835670 3 9 0 2.411870 9.469691 -0.000250 4 8 0 1.072986 8.393448 4.471028 5 7 0 1.117284 11.169569 5.084513 6 7 0 2.151607 10.906405 5.915044 7 7 0 2.699933 12.550507 4.462598 8 7 0 -0.511360 7.358180 6.486195 9 7 0 3.789769 4.281987 11.978688 10 6 0 3.071507 11.759049 5.503562 11 6 0 1.464371 12.145063 4.227316 12 6 0 -0.104901 10.396106 5.145255 13 6 0 -0.064503 9.169009 4.193344 14 6 0 -1.365186 8.319382 4.372093 15 6 0 -1.373691 7.104170 3.433478 16 6 0 -1.499351 7.859258 5.800296 17 6 0 -2.209252 7.235656 8.040489 18 6 0 -0.890928 7.007122 7.765301 19 6 0 2.997856 4.744344 11.268503 20 6 0 0.109708 6.429036 8.681392 21 6 0 -0.108366 6.398563 10.064215 22 6 0 0.832850 5.843739 10.916374 23 6 0 2.017531 5.316269 10.389662 24 6 0 2.251294 5.348985 9.010578 25 6 0 1.300620 5.902637 8.167357 26 6 0 0.062365 9.652419 2.751276 27 6 0 1.187888 9.325573 1.997023 28 6 0 1.313118 9.799845 0.701466 29 6 0 0.352745 10.600413 0.105763 30 6 0 -0.775794 10.932649 0.846854 31 6 0 -0.899410 10.457760 2.141269 32 1 0 4.042498 11.816332 5.974834 33 1 0 0.795097 12.524426 3.468640 34 1 0 0.904891 7.946716 5.320351 35 1 0 -2.219814 8.956940 4.135776 36 1 0 -2.757763 7.022034 8.945708 37 1 0 -1.011534 6.825724 10.485812 38 1 0 0.658277 5.825619 11.985931 39 1 0 3.170016 4.940477 8.605502 40 1 0 1.475442 5.924290 7.098203 41 1 0 1.961248 8.705600 2.430014 42 1 0 0.485224 10.953990 -0.909456 43 1 0 -1.559162 11.555903 0.432589 44 1 0 -0.946187 11.045175 4.900598 45 1 0 -0.210380 10.061380 6.177545 46 1 0 -0.494462 6.482331 3.614597 47 1 0 -2.270251 6.502743 3.599895 48 1 0 -1.364993 7.426577 2.389904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904070 0.000000 3 F 8.727959 5.419683 0.000000 4 O 4.649237 4.244120 4.789910 0.000000 5 N 5.471767 3.866160 5.515465 2.843443 0.000000 6 N 5.993312 5.175604 6.092830 3.092499 1.352354 7 N 7.660518 5.274960 5.430600 4.464097 2.190559 8 N 2.553188 5.243531 7.421436 2.764567 4.375372 9 N 9.348875 12.642947 13.126531 8.980533 10.104979 10 C 7.268703 5.814382 5.997352 4.048145 2.083765 11 C 6.607244 3.970468 5.091923 3.779840 1.344190 12 C 4.096413 3.020933 5.802465 2.419222 1.447643 13 C 4.035573 2.884025 4.879453 1.404452 2.488582 14 C 2.848903 2.997883 5.891243 2.441302 3.846266 15 C 3.717715 3.809039 5.631754 2.953807 5.045626 16 C 1.733277 4.215121 7.178960 2.944355 4.279869 17 C 1.718019 6.318483 9.539347 4.985440 5.939638 18 C 2.539618 6.326652 8.790705 4.078124 5.342799 19 C 8.191633 11.531821 12.233440 7.951525 9.113824 20 C 3.986086 7.607004 9.482427 4.744890 6.035346 21 C 4.704327 8.679761 10.820206 6.054659 7.004437 22 C 6.078639 9.902017 11.610921 6.935500 7.902908 23 C 6.760640 10.171884 11.196280 6.737316 7.950860 24 C 6.292518 9.279637 9.909642 5.591482 7.111903 25 C 4.975497 7.966995 8.981567 4.463049 6.105580 26 C 5.265176 2.373901 3.622769 2.358794 2.976339 27 C 6.429378 3.622440 2.346912 2.646273 3.596929 28 C 7.599729 4.074827 1.344865 4.030536 4.596259 29 C 7.843490 3.614762 2.351546 4.944186 5.069163 30 C 6.923738 2.342259 3.608190 4.795849 4.647324 31 C 5.599870 1.354631 4.065336 3.685038 3.638188 32 H 8.069201 6.889196 6.623240 4.774471 3.125357 33 H 6.765648 3.344372 4.896790 4.259927 2.133187 34 H 4.127231 4.781761 5.735785 0.974256 3.238442 35 H 2.848819 2.275475 6.230740 3.357447 4.114857 36 H 2.453914 7.229241 10.618205 6.047989 6.864900 37 H 4.432360 8.683814 11.343180 6.555960 7.250854 38 H 6.777356 10.756334 12.650015 7.952327 8.740598 39 H 7.114990 9.724833 9.754359 5.780520 7.443968 40 H 4.914947 7.361405 7.989668 3.627776 5.629936 41 H 6.571685 4.511215 2.587097 2.247708 3.718842 42 H 8.877665 4.500901 2.596491 5.987608 6.031056 43 H 7.363058 2.555090 4.506521 5.765268 5.380800 44 H 4.130890 2.333209 6.146300 3.360542 2.075381 45 H 3.541875 3.867875 6.737317 2.709469 2.045847 46 H 4.208370 4.652259 5.517083 2.615863 5.169969 47 H 3.467292 4.384675 6.609544 3.938385 5.954725 48 H 4.613211 3.474782 4.914453 3.348083 5.237614 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472975 6.431765 0.000000 9 N 9.128760 11.227099 7.624313 0.000000 10 C 1.320052 1.359440 5.759353 9.917137 0.000000 11 C 2.203405 1.321498 5.649805 11.283582 2.088229 12 C 2.438197 3.602022 3.345493 9.962264 3.474992 13 C 3.300596 4.375972 2.955664 9.967446 4.273118 14 C 4.630466 5.868203 2.474339 10.036653 5.726760 15 C 5.748294 6.878669 3.182328 10.375290 6.761134 16 C 4.756865 6.436710 1.302944 8.885054 6.015743 17 C 6.083502 8.071495 2.305142 7.760272 7.401587 18 C 5.280613 7.384528 1.379647 6.862063 6.587653 19 C 8.206501 10.360756 6.482068 1.159855 9.079981 20 C 5.645251 7.872731 2.463316 5.387470 6.876038 21 C 6.530217 8.781290 3.726325 4.831207 7.723079 22 C 7.237610 9.493047 4.871028 3.508697 8.324723 23 C 7.161690 9.377097 5.079542 2.595298 8.154401 24 C 6.362168 8.529203 4.247544 3.509283 7.352607 25 C 5.552908 7.738054 2.868481 4.832040 6.673036 26 C 3.993349 4.276015 4.420669 11.308413 4.589979 27 C 4.333436 4.331921 5.187557 11.482212 4.665366 28 C 5.395269 4.861637 6.538619 12.796730 5.476362 29 C 6.089111 5.319227 7.208929 13.881714 6.153888 30 C 5.852940 5.269891 6.681984 13.747487 6.096687 31 C 4.873536 4.766910 5.351295 12.526108 5.363446 32 H 2.099289 2.151360 6.393296 9.637245 1.080834 33 H 3.231563 2.148729 6.123934 12.219933 3.147817 34 H 3.266147 5.015257 1.926482 8.129343 4.388812 35 H 5.106420 6.101185 3.316522 10.930761 6.141721 36 H 6.955226 8.969322 3.347914 7.718615 8.262450 37 H 6.895603 9.100947 4.065787 5.634872 8.113676 38 H 8.056059 10.295291 5.827855 3.491288 9.113198 39 H 6.623293 8.677394 4.887666 3.492290 7.491639 40 H 5.165127 7.235505 2.525465 5.645565 6.255775 41 H 4.126162 4.411390 4.937807 10.681246 4.472463 42 H 7.025161 6.026008 8.283640 14.884216 6.961593 43 H 6.651989 5.947277 7.440760 14.657193 6.870162 44 H 3.262618 3.968886 4.036969 10.875171 4.124930 45 H 2.522291 4.196036 2.737361 9.113497 3.755944 46 H 5.645012 6.909850 3.002244 9.651641 6.642897 47 H 6.656198 7.875432 3.486574 10.576378 7.732211 48 H 6.074725 6.861075 4.184850 11.331584 6.938856 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345969 1.553555 0.000000 14 C 4.760587 2.549290 1.563840 0.000000 15 C 5.839125 3.921333 2.560260 1.535516 0.000000 16 C 5.442981 2.968024 2.521216 1.506478 2.487523 17 C 7.220669 4.774841 4.810231 3.917146 4.684015 18 C 6.668074 4.355191 4.256244 3.668897 4.359721 19 C 10.329595 8.891775 8.888958 8.909405 9.277220 20 C 7.372033 5.318643 5.261215 4.931407 5.495168 21 C 8.340573 6.338495 6.491874 6.137540 6.787164 22 C 9.211352 7.410076 7.553926 7.334015 7.902609 23 C 9.214822 7.603503 7.587677 7.528120 7.942636 24 C 8.347786 6.779808 6.569722 6.589213 6.879333 25 C 7.383673 5.594627 5.322173 5.229838 5.568234 26 C 3.218321 2.512406 1.526218 2.538097 3.003536 27 C 3.605575 3.567732 2.533145 3.629266 3.682353 28 C 4.237280 4.702507 3.806443 4.778974 4.685030 29 C 4.539698 5.064352 4.351015 5.133806 5.126205 30 C 4.232707 4.383404 3.849071 4.427624 4.658901 31 C 3.575757 3.107890 2.562998 3.125090 3.625095 32 H 3.131873 4.461633 5.200912 6.636301 7.615647 33 H 1.080477 2.854958 3.538775 4.813050 5.838155 34 H 4.374227 2.655155 1.924544 2.488237 3.076054 35 H 4.872959 2.750110 2.166484 1.092115 2.154508 36 H 8.144634 5.732842 5.869252 4.953820 5.683931 37 H 8.578709 6.487770 6.781077 6.303463 7.067114 38 H 10.038988 8.262363 8.510293 8.263401 8.883020 39 H 8.601384 7.243084 6.914458 7.064475 7.216416 40 H 6.851287 5.129193 4.619290 4.608395 4.789559 41 H 3.912427 3.807797 2.725390 3.871176 3.833189 42 H 5.363190 6.108929 5.433868 6.185462 6.094076 43 H 4.887618 5.066481 4.698355 5.102194 5.371933 44 H 2.733834 1.090371 2.190336 2.807993 4.226904 45 H 3.309066 1.090316 2.180518 2.761846 4.198606 46 H 6.023204 4.220463 2.781736 2.169497 1.092031 47 H 6.795354 4.715417 3.510909 2.171545 1.092350 48 H 5.800474 4.242393 2.824843 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734911 6.613674 5.702212 0.000000 20 C 3.596571 2.537512 1.474679 4.227615 0.000000 21 C 4.716935 3.034784 2.503548 3.719592 1.400245 22 C 5.972916 4.411635 3.775463 2.453552 2.420878 23 C 6.316449 5.202725 4.266777 1.435443 2.792172 24 C 5.538476 4.939339 3.764796 2.453808 2.421004 25 C 4.155861 3.756626 2.486849 3.720129 1.399857 26 C 3.866640 6.243137 5.748636 10.259116 6.749719 27 C 4.882235 7.240980 6.555130 10.498761 7.364319 28 C 6.137909 8.534835 7.909165 11.834640 8.745843 29 C 6.585734 8.991400 8.551432 12.880097 9.539437 30 C 5.874168 8.214069 7.955371 12.694342 9.080012 31 C 4.527761 6.848243 6.598236 11.451559 7.747396 32 H 6.811828 8.020842 7.118495 8.895348 7.198282 33 H 5.697798 7.609139 7.193374 11.234753 8.049616 34 H 2.453237 4.195550 3.175781 7.072213 3.772567 35 H 2.120047 4.267284 4.329109 9.790089 5.699087 36 H 3.489722 1.079778 2.208768 6.611384 2.940052 37 H 4.822885 2.753576 2.729218 4.584752 2.161129 38 H 6.859529 5.077149 4.648624 2.675348 3.403678 39 H 6.179923 5.875679 4.633381 2.675758 3.403976 40 H 3.778631 4.023002 2.686494 4.593628 2.150926 41 H 4.904166 7.143615 6.283712 9.740893 6.905843 42 H 7.650926 10.059211 9.629277 13.898767 10.611342 43 H 6.517748 8.773100 8.654861 13.586051 9.854574 44 H 3.356414 5.095751 4.951308 9.788062 6.059542 45 H 2.579362 3.930746 3.508933 8.030037 4.423305 46 H 2.771824 4.805884 4.202492 8.590644 5.102967 47 H 2.697440 4.501084 4.416734 9.468499 5.611706 48 H 3.440354 5.716497 5.412539 10.249797 6.538551 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386121 0.000000 26 C 8.005985 9.042594 8.998323 7.905050 6.702841 27 C 8.679127 9.581442 9.338053 8.132284 7.057069 28 C 10.062326 10.964751 10.698589 9.472680 8.421871 29 C 10.818453 11.820564 11.681278 10.510838 9.378532 30 C 10.293839 11.396489 11.419788 10.343449 9.121528 31 C 8.937332 10.064411 10.147880 9.122166 7.867846 32 H 7.956440 8.390025 8.114310 7.365510 6.877270 33 H 9.046770 10.005085 10.067394 9.182621 8.135206 34 H 5.091926 5.978559 5.818517 4.709435 3.527081 35 H 6.793371 8.061469 8.385742 7.534709 6.162456 36 H 2.942632 4.261972 5.272388 5.281473 4.281280 37 H 1.084400 2.133407 3.385695 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395675 3.872704 3.390760 2.142452 1.083569 41 H 8.239342 9.026729 8.651401 7.392890 6.419512 42 H 11.896458 12.887426 12.720139 11.530055 10.419672 43 H 11.021396 12.176217 12.282877 11.252879 9.998220 44 H 6.996848 8.149200 8.469581 7.717668 6.493500 45 H 5.341614 6.429099 6.724700 6.024332 4.851558 46 H 6.461707 7.448859 7.319243 6.159566 4.928081 47 H 6.817040 7.974608 8.117495 7.144999 5.828633 48 H 7.844168 8.946316 8.938176 7.824784 6.542694 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428897 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378963 2.720509 2.394060 1.384308 32 H 5.560154 5.493238 6.270897 7.038376 7.091757 33 H 3.049579 3.542965 3.917772 3.899544 3.446043 34 H 3.196783 3.609134 4.993480 5.876980 5.634951 35 H 2.758419 4.040123 4.998659 5.055696 4.099466 36 H 7.296782 8.316170 9.604990 10.031185 9.209372 37 H 8.304608 9.118457 10.487270 11.129014 10.480072 38 H 10.013909 10.597569 11.981755 12.807435 12.337640 39 H 8.132149 8.174955 9.462310 10.593273 10.567504 40 H 5.898433 6.137871 7.480944 8.486506 8.320522 41 H 2.146027 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162233 43 H 3.410119 3.868864 3.377282 2.162213 1.083387 44 H 2.752550 3.992750 4.928287 4.987532 4.058883 45 H 3.461352 4.469153 5.690070 6.121618 5.430936 46 H 3.332392 3.678434 4.770700 5.476155 5.248322 47 H 4.010201 4.743026 5.666772 5.989988 5.425560 48 H 2.668766 3.205893 3.956704 4.270967 3.875654 31 32 33 34 35 31 C 0.000000 32 H 6.400344 0.000000 33 H 2.984020 4.162694 0.000000 34 H 4.434795 5.024625 4.939262 0.000000 35 H 2.823825 7.125645 4.718233 3.491067 0.000000 36 H 7.845895 8.834871 8.537998 5.235769 5.212360 37 H 9.101410 8.414175 9.218450 5.622392 6.806246 38 H 10.990928 9.136459 10.836835 6.999274 8.928243 39 H 9.422682 7.413435 9.462762 4.996046 8.072217 40 H 7.124848 6.524408 7.562962 2.752543 5.623865 41 H 3.367016 5.154999 4.125782 3.169519 4.522619 42 H 3.386795 7.796877 4.661546 6.930391 6.062987 43 H 2.135598 7.884345 3.962092 6.556524 4.572162 44 H 2.821549 5.160973 2.696434 3.633610 2.562773 45 H 4.113807 4.605206 3.796807 2.539766 3.070251 46 H 4.258957 7.389608 6.179901 2.648058 3.061398 47 H 4.432714 8.586348 6.758273 3.889287 2.512527 48 H 3.076793 7.833431 5.640720 3.743052 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336617 0.000000 38 H 4.726913 2.457404 0.000000 39 H 6.291835 4.957326 4.303442 0.000000 40 H 4.747456 4.298084 4.956549 2.472128 0.000000 41 H 8.219351 8.790180 10.065167 7.333071 5.455611 42 H 11.095112 12.212084 13.878802 11.571727 9.507945 43 H 9.719352 11.123928 13.085599 11.529331 9.238739 44 H 5.985849 7.000190 8.945391 8.242376 6.075954 45 H 4.836271 5.447246 7.241104 6.598916 4.561263 46 H 5.816747 6.899194 8.475808 6.380818 4.040723 47 H 5.393055 7.007463 8.908445 7.556010 5.157808 48 H 6.714315 8.125865 9.936822 8.085831 5.700265 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518512 0.000000 44 H 4.475553 5.984478 4.538687 0.000000 45 H 4.538513 7.176782 6.087473 1.771964 0.000000 46 H 3.518051 6.436038 6.082754 4.762079 4.411236 47 H 4.911903 6.909449 6.005989 4.907001 4.852963 48 H 3.563901 5.172207 4.573851 4.424165 4.756211 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319169 0.0729736 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4783344872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4358783668 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000016 0.000004 -0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 3673 3672. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3673 3672. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001997 0.000001145 2 9 0.000000524 0.000001763 0.000001193 3 9 -0.000001448 -0.000000585 -0.000000786 4 8 -0.000000386 -0.000000489 0.000000001 5 7 0.000001643 0.000000022 0.000000066 6 7 0.000001771 -0.000001264 -0.000000419 7 7 0.000002174 -0.000001141 -0.000000256 8 7 -0.000000502 0.000000348 0.000000337 9 7 -0.000000143 -0.000003074 -0.000002006 10 6 0.000002019 -0.000001886 -0.000000546 11 6 0.000001739 -0.000001012 -0.000000072 12 6 0.000000709 0.000000126 0.000000508 13 6 -0.000000169 0.000000825 0.000000034 14 6 -0.000000613 0.000001158 0.000000746 15 6 -0.000001605 0.000001570 0.000000513 16 6 -0.000000169 0.000001143 0.000000704 17 6 0.000000157 0.000001194 0.000000829 18 6 0.000000122 0.000000507 -0.000000001 19 6 -0.000000076 -0.000002515 -0.000001602 20 6 -0.000000055 -0.000000340 -0.000000174 21 6 0.000000436 -0.000000448 -0.000000087 22 6 0.000000525 -0.000001233 -0.000000626 23 6 -0.000000098 -0.000001722 -0.000001166 24 6 -0.000000529 -0.000001608 -0.000001068 25 6 -0.000000518 -0.000000992 -0.000000801 26 6 -0.000000426 0.000000527 0.000000360 27 6 -0.000000792 -0.000000088 -0.000000290 28 6 -0.000001228 0.000000069 0.000000035 29 6 -0.000000787 0.000000763 0.000000116 30 6 -0.000000272 0.000001354 0.000000845 31 6 -0.000000187 0.000001313 0.000000909 32 1 0.000002316 -0.000002360 -0.000001023 33 1 0.000001757 -0.000000006 0.000000349 34 1 -0.000000376 -0.000000330 -0.000000502 35 1 -0.000000339 0.000001797 0.000001052 36 1 0.000000465 0.000001457 0.000001028 37 1 0.000000860 0.000000048 0.000000302 38 1 0.000000817 -0.000001207 -0.000000501 39 1 -0.000000969 -0.000002150 -0.000001655 40 1 -0.000000945 -0.000000861 -0.000000790 41 1 -0.000001085 -0.000000582 -0.000000662 42 1 -0.000001035 0.000000824 0.000000306 43 1 -0.000000074 0.000001924 0.000001158 44 1 0.000001411 0.000000880 0.000000849 45 1 0.000001319 0.000000233 0.000000436 46 1 -0.000002034 0.000000735 0.000000019 47 1 -0.000002031 0.000001872 0.000000724 48 1 -0.000001912 0.000001441 0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003074 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000621 RMS 0.000000139 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.18D-10 DEPred=-3.65D-11 R= 3.23D+00 Trust test= 3.23D+00 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00139 0.00299 0.00364 0.00530 0.00849 Eigenvalues --- 0.00912 0.01228 0.01444 0.01589 0.01795 Eigenvalues --- 0.01856 0.01945 0.02076 0.02105 0.02109 Eigenvalues --- 0.02156 0.02171 0.02191 0.02207 0.02211 Eigenvalues --- 0.02218 0.02232 0.02241 0.02242 0.02250 Eigenvalues --- 0.02271 0.02276 0.02288 0.02338 0.02465 Eigenvalues --- 0.02494 0.02867 0.03174 0.03680 0.04331 Eigenvalues --- 0.04580 0.05195 0.05347 0.05555 0.05633 Eigenvalues --- 0.05702 0.06045 0.06508 0.06903 0.07358 Eigenvalues --- 0.08081 0.08410 0.09065 0.09747 0.12594 Eigenvalues --- 0.14527 0.15489 0.15898 0.15926 0.15973 Eigenvalues --- 0.15997 0.16000 0.16000 0.16003 0.16006 Eigenvalues --- 0.16012 0.16032 0.16331 0.17053 0.17617 Eigenvalues --- 0.18996 0.19422 0.21431 0.21999 0.22152 Eigenvalues --- 0.22795 0.22957 0.23328 0.23699 0.23998 Eigenvalues --- 0.24459 0.24571 0.24814 0.24984 0.25006 Eigenvalues --- 0.25060 0.25348 0.25857 0.26230 0.26555 Eigenvalues --- 0.27286 0.29045 0.29921 0.30024 0.30842 Eigenvalues --- 0.32852 0.34175 0.34407 0.34557 0.34586 Eigenvalues --- 0.34702 0.34871 0.35006 0.35112 0.35400 Eigenvalues --- 0.35501 0.35523 0.35559 0.35586 0.35611 Eigenvalues --- 0.35796 0.35893 0.35992 0.36398 0.37289 Eigenvalues --- 0.39130 0.40342 0.41063 0.42123 0.42491 Eigenvalues --- 0.42833 0.43549 0.44094 0.45860 0.46127 Eigenvalues --- 0.46773 0.47016 0.47123 0.47584 0.47732 Eigenvalues --- 0.48147 0.48452 0.49276 0.50535 0.52086 Eigenvalues --- 0.53025 0.53290 0.54113 0.55791 0.59554 Eigenvalues --- 0.63335 0.67169 1.28520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.13495669D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.52968 0.42897 -0.00070 0.04899 -0.00694 Iteration 1 RMS(Cart)= 0.00001250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 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0.00000 0.00000 0.01591 D89 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13508 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10964 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02718 0.00000 0.00000 0.00000 0.00000 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02216 D106 3.10870 0.00000 0.00000 0.00000 0.00000 3.10870 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00239 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.952058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992889 7.927658 6.677172 2 9 0 -2.007178 10.812281 2.835666 3 9 0 2.411870 9.469683 -0.000248 4 8 0 1.072987 8.393455 4.471031 5 7 0 1.117282 11.169576 5.084509 6 7 0 2.151600 10.906421 5.915048 7 7 0 2.699933 12.550510 4.462589 8 7 0 -0.511360 7.358181 6.486197 9 7 0 3.789765 4.281965 11.978682 10 6 0 3.071502 11.759063 5.503562 11 6 0 1.464372 12.145063 4.227304 12 6 0 -0.104902 10.396112 5.145254 13 6 0 -0.064503 9.169013 4.193345 14 6 0 -1.365185 8.319384 4.372096 15 6 0 -1.373687 7.104169 3.433486 16 6 0 -1.499349 7.859265 5.800300 17 6 0 -2.209247 7.235675 8.040497 18 6 0 -0.890926 7.007128 7.765305 19 6 0 2.997853 4.744327 11.268498 20 6 0 0.109709 6.429035 8.681393 21 6 0 -0.108372 6.398544 10.064215 22 6 0 0.832842 5.843714 10.916371 23 6 0 2.017529 5.316257 10.389659 24 6 0 2.251299 5.348992 9.010577 25 6 0 1.300626 5.902649 8.167358 26 6 0 0.062364 9.652419 2.751276 27 6 0 1.187888 9.325571 1.997024 28 6 0 1.313118 9.799838 0.701465 29 6 0 0.352744 10.600403 0.105760 30 6 0 -0.775795 10.932642 0.846850 31 6 0 -0.899411 10.457757 2.141266 32 1 0 4.042491 11.816352 5.974839 33 1 0 0.795102 12.524417 3.468621 34 1 0 0.904890 7.946720 5.320352 35 1 0 -2.219814 8.956940 4.135776 36 1 0 -2.757758 7.022059 8.945717 37 1 0 -1.011544 6.825694 10.485813 38 1 0 0.658264 5.825579 11.985928 39 1 0 3.170026 4.940496 8.605500 40 1 0 1.475453 5.924316 7.098205 41 1 0 1.961248 8.705600 2.430017 42 1 0 0.485223 10.953978 -0.909461 43 1 0 -1.559163 11.555894 0.432582 44 1 0 -0.946189 11.045180 4.900597 45 1 0 -0.210378 10.061388 6.177544 46 1 0 -0.494458 6.482331 3.614607 47 1 0 -2.270246 6.502741 3.599904 48 1 0 -1.364989 7.426573 2.389910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904065 0.000000 3 F 8.727956 5.419683 0.000000 4 O 4.649234 4.244120 4.789908 0.000000 5 N 5.471756 3.866161 5.515465 2.843442 0.000000 6 N 5.993300 5.175606 6.092839 3.092505 1.352353 7 N 7.660507 5.274961 5.430598 4.464093 2.190559 8 N 2.553187 5.243535 7.421434 2.764569 4.375378 9 N 9.348875 12.642955 13.126529 8.980537 10.104997 10 C 7.268691 5.814384 5.997359 4.048147 2.083766 11 C 6.607234 3.970469 5.091917 3.779834 1.344190 12 C 4.096402 3.020935 5.802466 2.419221 1.447643 13 C 4.035568 2.884026 4.879452 1.404451 2.488582 14 C 2.848903 2.997884 5.891242 2.441302 3.846267 15 C 3.717722 3.809041 5.631752 2.953807 5.045626 16 C 1.733276 4.215121 7.178958 2.944355 4.279868 17 C 1.718019 6.318482 9.539345 4.985439 5.939633 18 C 2.539618 6.326654 8.790703 4.078124 5.342803 19 C 8.191633 11.531828 12.233438 7.951528 9.113841 20 C 3.986086 7.607009 9.482425 4.744892 6.035355 21 C 4.704327 8.679773 10.820210 6.054666 7.004459 22 C 6.078639 9.902029 11.610924 6.935507 7.902932 23 C 6.760641 10.171891 11.196278 6.737319 7.950875 24 C 6.292520 9.279637 9.909634 5.591480 7.111906 25 C 4.975498 7.966994 8.981558 4.463044 6.105579 26 C 5.265172 2.373901 3.622769 2.358793 2.976339 27 C 6.429374 3.622440 2.346912 2.646272 3.596930 28 C 7.599726 4.074827 1.344865 4.030534 4.596260 29 C 7.843487 3.614763 2.351546 4.944185 5.069163 30 C 6.923734 2.342259 3.608190 4.795847 4.647325 31 C 5.599866 1.354631 4.065336 3.685037 3.638188 32 H 8.069188 6.889199 6.623251 4.774475 3.125357 33 H 6.765639 3.344370 4.896774 4.259916 2.133187 34 H 4.127228 4.781762 5.735782 0.974256 3.238447 35 H 2.848818 2.275476 6.230738 3.357447 4.114858 36 H 2.453913 7.229238 10.618202 6.047987 6.864893 37 H 4.432358 8.683831 11.343189 6.555971 7.250883 38 H 6.777355 10.756351 12.650022 7.952337 8.740628 39 H 7.114992 9.724828 9.754345 5.780514 7.443963 40 H 4.914949 7.361396 7.989652 3.627764 5.629921 41 H 6.571682 4.511215 2.587097 2.247706 3.718842 42 H 8.877662 4.500901 2.596491 5.987606 6.031057 43 H 7.363055 2.555091 4.506520 5.765267 5.380801 44 H 4.130877 2.333212 6.146303 3.360542 2.075382 45 H 3.541864 3.867878 6.737316 2.709467 2.045847 46 H 4.208377 4.652261 5.517082 2.615863 5.169969 47 H 3.467302 4.384677 6.609542 3.938384 5.954725 48 H 4.613216 3.474784 4.914450 3.348082 5.237615 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472983 6.431770 0.000000 9 N 9.128782 11.227119 7.624314 0.000000 10 C 1.320052 1.359440 5.759360 9.917160 0.000000 11 C 2.203405 1.321498 5.649810 11.283599 2.088229 12 C 2.438197 3.602022 3.345499 9.962277 3.474992 13 C 3.300600 4.375971 2.955667 9.967452 4.273120 14 C 4.630469 5.868202 2.474338 10.036653 5.726762 15 C 5.748298 6.878667 3.182322 10.375280 6.761136 16 C 4.756864 6.436708 1.302944 8.885055 6.015742 17 C 6.083494 8.071489 2.305142 7.760273 7.401580 18 C 5.280616 7.384530 1.379647 6.862064 6.587655 19 C 8.206521 10.360774 6.482068 1.159855 9.080001 20 C 5.645261 7.872739 2.463316 5.387470 6.876047 21 C 6.530239 8.781313 3.726328 4.831206 7.723102 22 C 7.237635 9.493073 4.871030 3.508697 8.324749 23 C 7.161708 9.377113 5.079542 2.595298 8.154419 24 C 6.362174 8.529204 4.247542 3.509284 7.352611 25 C 5.552909 7.738050 2.868478 4.832041 6.673034 26 C 3.993355 4.276014 4.420670 11.308417 4.589983 27 C 4.333444 4.331919 5.187556 11.482213 4.665372 28 C 5.395277 4.861636 6.538618 12.796730 5.476369 29 C 6.089118 5.319227 7.208929 13.881716 6.153894 30 C 5.852945 5.269892 6.681985 13.747491 6.096691 31 C 4.873540 4.766910 5.351297 12.526113 5.363449 32 H 2.099289 2.151360 6.393303 9.637270 1.080834 33 H 3.231563 2.148729 6.123936 12.219949 3.147817 34 H 3.266157 5.015259 1.926483 8.129347 4.388819 35 H 5.106422 6.101185 3.316523 10.930764 6.141723 36 H 6.955216 8.969314 3.347914 7.718617 8.262440 37 H 6.895631 9.100978 4.065791 5.634872 8.113706 38 H 8.056091 10.295326 5.827858 3.491288 9.113233 39 H 6.623292 8.677385 4.887663 3.492290 7.491634 40 H 5.165115 7.235486 2.525459 5.645565 6.255759 41 H 4.126171 4.411387 4.937805 10.681246 4.472470 42 H 7.025168 6.026008 8.283639 14.884218 6.961599 43 H 6.651993 5.947279 7.440762 14.657199 6.870166 44 H 3.262616 3.968888 4.036975 10.875183 4.124929 45 H 2.522287 4.196035 2.737368 9.113510 3.755941 46 H 5.645018 6.909848 3.002237 9.651628 6.642900 47 H 6.656201 7.875431 3.486567 10.576365 7.732213 48 H 6.074730 6.861073 4.184844 11.331574 6.938858 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345965 1.553555 0.000000 14 C 4.760586 2.549291 1.563840 0.000000 15 C 5.839121 3.921333 2.560260 1.535516 0.000000 16 C 5.442979 2.968022 2.521215 1.506478 2.487523 17 C 7.220665 4.774836 4.810229 3.917146 4.684016 18 C 6.668077 4.355194 4.256245 3.668897 4.359717 19 C 10.329611 8.891787 8.888963 8.909405 9.277210 20 C 7.372041 5.318650 5.261217 4.931406 5.495161 21 C 8.340595 6.338512 6.491883 6.137542 6.787157 22 C 9.211376 7.410094 7.553935 7.334017 7.902600 23 C 9.214835 7.603514 7.587681 7.528120 7.942627 24 C 8.347786 6.779810 6.569720 6.589210 6.879325 25 C 7.383669 5.594625 5.322170 5.229834 5.568226 26 C 3.218317 2.512407 1.526217 2.538097 3.003536 27 C 3.605569 3.567733 2.533144 3.629265 3.682352 28 C 4.237275 4.702508 3.806442 4.778973 4.685028 29 C 4.539693 5.064353 4.351014 5.133805 5.126205 30 C 4.232704 4.383405 3.849071 4.427624 4.658901 31 C 3.575755 3.107891 2.562998 3.125090 3.625096 32 H 3.131873 4.461633 5.200916 6.636304 7.615650 33 H 1.080478 2.854958 3.538768 4.813045 5.838148 34 H 4.374227 2.655158 1.924544 2.488234 3.076048 35 H 4.872959 2.750111 2.166484 1.092115 2.154508 36 H 8.144628 5.732835 5.869249 4.953819 5.683933 37 H 8.578740 6.487793 6.781091 6.303468 7.067108 38 H 10.039020 8.262386 8.510305 8.263404 8.883011 39 H 8.601375 7.243080 6.914453 7.064470 7.216408 40 H 6.851269 5.129181 4.619279 4.608388 4.789553 41 H 3.912421 3.807797 2.725389 3.871174 3.833187 42 H 5.363186 6.108930 5.433868 6.185462 6.094076 43 H 4.887617 5.066482 4.698355 5.102195 5.371934 44 H 2.733838 1.090371 2.190337 2.807994 4.226906 45 H 3.309067 1.090316 2.180518 2.761847 4.198605 46 H 6.023200 4.220463 2.781737 2.169497 1.092030 47 H 6.795351 4.715417 3.510909 2.171545 1.092350 48 H 5.800470 4.242393 2.824843 2.173976 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734912 6.613675 5.702213 0.000000 20 C 3.596571 2.537512 1.474679 4.227615 0.000000 21 C 4.716937 3.034782 2.503548 3.719592 1.400245 22 C 5.972918 4.411634 3.775464 2.453552 2.420878 23 C 6.316450 5.202726 4.266777 1.435443 2.792172 24 C 5.538475 4.939341 3.764796 2.453808 2.421005 25 C 4.155860 3.756628 2.486849 3.720129 1.399856 26 C 3.866639 6.243134 5.748636 10.259120 6.749721 27 C 4.882233 7.240978 6.555129 10.498762 7.364318 28 C 6.137908 8.534833 7.909164 11.834640 8.745842 29 C 6.585732 8.991398 8.551431 12.880099 9.539437 30 C 5.874167 8.214067 7.955371 12.694346 9.080014 31 C 4.527760 6.848241 6.598237 11.451564 7.747398 32 H 6.811827 8.020833 7.118497 8.895371 7.198291 33 H 5.697795 7.609136 7.193376 11.234767 8.049623 34 H 2.453236 4.195548 3.175781 7.072217 3.772569 35 H 2.120047 4.267284 4.329110 9.790091 5.699089 36 H 3.489722 1.079778 2.208769 6.611387 2.940053 37 H 4.822889 2.753570 2.729218 4.584752 2.161129 38 H 6.859531 5.077147 4.648624 2.675348 3.403678 39 H 6.179921 5.875683 4.633381 2.675759 3.403976 40 H 3.778628 4.023007 2.686494 4.593628 2.150926 41 H 4.904164 7.143612 6.283709 9.740892 6.905841 42 H 7.650925 10.059209 9.629277 13.898768 10.611342 43 H 6.517748 8.773099 8.654862 13.586056 9.854577 44 H 3.356412 5.095745 4.951310 9.788073 6.059549 45 H 2.579360 3.930740 3.508936 8.030049 4.423313 46 H 2.771824 4.805885 4.202486 8.590631 5.102958 47 H 2.697440 4.501086 4.416730 9.468486 5.611698 48 H 3.440354 5.716497 5.412535 10.249788 6.538545 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414384 2.789152 2.407577 1.386122 0.000000 26 C 8.005993 9.042602 8.998326 7.905047 6.702836 27 C 8.679133 9.581448 9.338053 8.132278 7.057062 28 C 10.062332 10.964757 10.698589 9.472674 8.421864 29 C 10.818460 11.820571 11.681280 10.510832 9.378525 30 C 10.293848 11.396498 11.419792 10.343446 9.121523 31 C 8.937341 10.064421 10.147884 9.122164 7.867843 32 H 7.956462 8.390053 8.114329 7.365515 6.877270 33 H 9.046791 10.005108 10.067406 9.182619 8.135200 34 H 5.091933 5.978566 5.818520 4.709433 3.527077 35 H 6.793377 8.061474 8.385744 7.534708 6.162454 36 H 2.942628 4.261970 5.272390 5.281478 4.281285 37 H 1.084400 2.133407 3.385695 3.873385 3.401967 38 H 2.146858 1.083862 2.157564 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395674 3.872704 3.390760 2.142452 1.083569 41 H 8.239345 9.026732 8.651400 7.392882 6.419504 42 H 11.896465 12.887433 12.720140 11.530049 10.419666 43 H 11.021407 12.176228 12.282882 11.252877 9.998216 44 H 6.996864 8.149217 8.469592 7.717669 6.493499 45 H 5.341632 6.429118 6.724712 6.024334 4.851556 46 H 6.461697 7.448847 7.319231 6.159556 4.928072 47 H 6.817029 7.974596 8.117484 7.144991 5.828626 48 H 7.844162 8.946309 8.938168 7.824775 6.542686 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428897 1.384951 0.000000 30 C 2.443014 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378963 2.720509 2.394060 1.384308 32 H 5.560160 5.493247 6.270907 7.038384 7.091763 33 H 3.049568 3.542950 3.917757 3.899531 3.446034 34 H 3.196781 3.609131 4.993477 5.876978 5.634949 35 H 2.758417 4.040121 4.998657 5.055695 4.099466 36 H 7.296779 8.316167 9.604987 10.031182 9.209369 37 H 8.304621 9.118467 10.487281 11.129026 10.480087 38 H 10.013920 10.597578 11.981764 12.807446 12.337653 39 H 8.132141 8.174944 9.462298 10.593263 10.567496 40 H 5.898420 6.137856 7.480930 8.486493 8.320510 41 H 2.146027 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162232 43 H 3.410119 3.868864 3.377282 2.162213 1.083387 44 H 2.752552 3.992753 4.928291 4.987536 4.058887 45 H 3.461352 4.469153 5.690069 6.121618 5.430938 46 H 3.332393 3.678434 4.770700 5.476155 5.248323 47 H 4.010200 4.743025 5.666771 5.989988 5.425560 48 H 2.668766 3.205891 3.956703 4.270966 3.875655 31 32 33 34 35 31 C 0.000000 32 H 6.400348 0.000000 33 H 2.984012 4.162694 0.000000 34 H 4.434794 5.024634 4.939258 0.000000 35 H 2.823824 7.125647 4.718231 3.491066 0.000000 36 H 7.845893 8.834860 8.537994 5.235768 5.212359 37 H 9.101424 8.414204 9.218481 5.622403 6.806255 38 H 10.990941 9.136495 10.836866 6.999283 8.928250 39 H 9.422675 7.413432 9.462751 4.996040 8.072214 40 H 7.124837 6.524394 7.562942 2.752530 5.623859 41 H 3.367017 5.155009 4.125768 3.169515 4.522617 42 H 3.386795 7.796886 4.661535 6.930388 6.062986 43 H 2.135598 7.884351 3.962087 6.556523 4.572162 44 H 2.821553 5.160972 2.696440 3.633613 2.562775 45 H 4.113808 4.605202 3.796810 2.539768 3.070253 46 H 4.258959 7.389613 6.179893 2.648051 3.061398 47 H 4.432715 8.586351 6.758267 3.889281 2.512527 48 H 3.076795 7.833436 5.640711 3.743046 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726908 2.457404 0.000000 39 H 6.291842 4.957326 4.303442 0.000000 40 H 4.747464 4.298084 4.956549 2.472128 0.000000 41 H 8.219348 8.790187 10.065174 7.333058 5.455595 42 H 11.095109 12.212097 13.878813 11.571716 9.507931 43 H 9.719350 11.123944 13.085614 11.529324 9.238728 44 H 5.985840 7.000213 8.945413 8.242372 6.075942 45 H 4.836263 5.447271 7.241128 6.598912 4.561250 46 H 5.816749 6.899185 8.475795 6.380808 4.040716 47 H 5.393059 7.007452 8.908430 7.556002 5.157805 48 H 6.714316 8.125861 9.936815 8.085821 5.700257 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475555 5.984482 4.538692 0.000000 45 H 4.538511 7.176783 6.087476 1.771965 0.000000 46 H 3.518049 6.436038 6.082756 4.762081 4.411235 47 H 4.911900 6.909449 6.005990 4.907003 4.852963 48 H 3.563898 5.172206 4.573853 4.424168 4.756211 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319170 0.0729735 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4782725572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4358164218 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000029 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3670 3471. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3664 3476. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001856 0.000001153 2 9 0.000000591 0.000001755 0.000001237 3 9 -0.000001340 -0.000000612 -0.000000859 4 8 -0.000000207 -0.000000747 0.000000244 5 7 0.000001569 -0.000000011 0.000000020 6 7 0.000002045 -0.000001409 -0.000000359 7 7 0.000002125 -0.000001128 -0.000000234 8 7 -0.000000609 0.000000553 0.000000194 9 7 -0.000000181 -0.000003001 -0.000002060 10 6 0.000001927 -0.000001854 -0.000000583 11 6 0.000001701 -0.000000977 -0.000000032 12 6 0.000000730 0.000000033 0.000000430 13 6 -0.000000332 0.000000939 0.000000076 14 6 -0.000000546 0.000001352 0.000000767 15 6 -0.000001760 0.000001608 0.000000547 16 6 0.000000027 0.000000977 0.000000741 17 6 0.000000017 0.000001175 0.000000820 18 6 0.000000081 0.000000506 0.000000102 19 6 0.000000129 -0.000002698 -0.000001399 20 6 -0.000000124 -0.000000287 -0.000000091 21 6 0.000000408 -0.000000376 -0.000000098 22 6 0.000000422 -0.000001003 -0.000000534 23 6 -0.000000185 -0.000001667 -0.000001186 24 6 -0.000000647 -0.000001712 -0.000001369 25 6 -0.000000373 -0.000001110 -0.000000853 26 6 -0.000000402 0.000000624 0.000000279 27 6 -0.000000645 -0.000000110 -0.000000467 28 6 -0.000001431 0.000000089 0.000000224 29 6 -0.000000781 0.000000826 0.000000049 30 6 -0.000000164 0.000001355 0.000000767 31 6 -0.000000323 0.000001272 0.000000884 32 1 0.000002313 -0.000002382 -0.000001038 33 1 0.000001787 0.000000055 0.000000360 34 1 -0.000000343 -0.000000253 -0.000000508 35 1 -0.000000351 0.000001774 0.000001064 36 1 0.000000515 0.000001435 0.000001049 37 1 0.000000982 0.000000138 0.000000332 38 1 0.000000884 -0.000001080 -0.000000455 39 1 -0.000000976 -0.000002288 -0.000001670 40 1 -0.000000997 -0.000001002 -0.000000782 41 1 -0.000001135 -0.000000541 -0.000000681 42 1 -0.000001030 0.000000832 0.000000337 43 1 -0.000000100 0.000001939 0.000001196 44 1 0.000001358 0.000000821 0.000000803 45 1 0.000001263 0.000000302 0.000000405 46 1 -0.000001975 0.000000723 0.000000027 47 1 -0.000002000 0.000001886 0.000000705 48 1 -0.000001899 0.000001421 0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003001 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000533 RMS 0.000000099 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -2.96D-11 DEPred=-1.95D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00289 0.00296 0.00417 0.00532 0.00849 Eigenvalues --- 0.01001 0.01204 0.01432 0.01621 0.01805 Eigenvalues --- 0.01917 0.02036 0.02101 0.02119 0.02151 Eigenvalues --- 0.02161 0.02172 0.02202 0.02207 0.02211 Eigenvalues --- 0.02218 0.02239 0.02242 0.02248 0.02259 Eigenvalues --- 0.02274 0.02291 0.02305 0.02463 0.02489 Eigenvalues --- 0.02772 0.02806 0.03387 0.03866 0.04352 Eigenvalues --- 0.04736 0.05118 0.05387 0.05550 0.05648 Eigenvalues --- 0.05849 0.06052 0.06478 0.06848 0.07100 Eigenvalues --- 0.08312 0.08421 0.09433 0.09953 0.12622 Eigenvalues --- 0.15084 0.15386 0.15891 0.15937 0.15993 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16020 0.16036 0.16355 0.17086 0.18180 Eigenvalues --- 0.19386 0.19439 0.21507 0.21993 0.22288 Eigenvalues --- 0.22937 0.22952 0.23401 0.23722 0.24103 Eigenvalues --- 0.24666 0.24732 0.24851 0.24993 0.25047 Eigenvalues --- 0.25148 0.25477 0.25871 0.26481 0.27049 Eigenvalues --- 0.27482 0.28950 0.29536 0.30261 0.30917 Eigenvalues --- 0.32824 0.34263 0.34527 0.34579 0.34641 Eigenvalues --- 0.34679 0.34849 0.34972 0.35233 0.35403 Eigenvalues --- 0.35501 0.35522 0.35568 0.35599 0.35612 Eigenvalues --- 0.35790 0.35896 0.36025 0.36481 0.37426 Eigenvalues --- 0.39263 0.40313 0.41069 0.42128 0.42574 Eigenvalues --- 0.42939 0.43579 0.44760 0.45868 0.46274 Eigenvalues --- 0.46788 0.47038 0.47133 0.47650 0.47813 Eigenvalues --- 0.48189 0.48648 0.49443 0.50772 0.52113 Eigenvalues --- 0.53147 0.53385 0.54228 0.55881 0.59630 Eigenvalues --- 0.63445 0.66682 1.28485 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.34582 0.33240 0.21639 0.00475 0.10063 Iteration 1 RMS(Cart)= 0.00000950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 0.00000 0.00000 0.00000 0.00000 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 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0.01591 D89 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13509 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10964 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02718 0.00000 0.00000 0.00000 0.00000 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02217 D106 3.10870 0.00000 0.00000 0.00000 0.00000 3.10870 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.069446D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992895 7.927641 6.677164 2 9 0 -2.007175 10.812284 2.835673 3 9 0 2.411866 9.469687 -0.000252 4 8 0 1.072986 8.393448 4.471028 5 7 0 1.117286 11.169568 5.084512 6 7 0 2.151608 10.906405 5.915044 7 7 0 2.699936 12.550504 4.462596 8 7 0 -0.511361 7.358179 6.486194 9 7 0 3.789770 4.281991 11.978689 10 6 0 3.071509 11.759049 5.503561 11 6 0 1.464374 12.145058 4.227311 12 6 0 -0.104899 10.396105 5.145256 13 6 0 -0.064503 9.169009 4.193344 14 6 0 -1.365186 8.319382 4.372094 15 6 0 -1.373691 7.104170 3.433479 16 6 0 -1.499351 7.859259 5.800296 17 6 0 -2.209252 7.235660 8.040490 18 6 0 -0.890928 7.007122 7.765301 19 6 0 2.997857 4.744347 11.268504 20 6 0 0.109707 6.429035 8.681392 21 6 0 -0.108372 6.398551 10.064214 22 6 0 0.832844 5.843728 10.916373 23 6 0 2.017531 5.316270 10.389663 24 6 0 2.251299 5.348996 9.010579 25 6 0 1.300625 5.902648 8.167358 26 6 0 0.062364 9.652419 2.751276 27 6 0 1.187886 9.325571 1.997021 28 6 0 1.313116 9.799843 0.701465 29 6 0 0.352743 10.600413 0.105763 30 6 0 -0.775794 10.932651 0.846856 31 6 0 -0.899410 10.457762 2.141271 32 1 0 4.042500 11.816334 5.974835 33 1 0 0.795102 12.524419 3.468634 34 1 0 0.904890 7.946713 5.320349 35 1 0 -2.219814 8.956941 4.135776 36 1 0 -2.757764 7.022040 8.945709 37 1 0 -1.011544 6.825703 10.485811 38 1 0 0.658267 5.825600 11.985930 39 1 0 3.170026 4.940498 8.605504 40 1 0 1.475451 5.924309 7.098206 41 1 0 1.961246 8.705597 2.430011 42 1 0 0.485221 10.953991 -0.909456 43 1 0 -1.559162 11.555907 0.432592 44 1 0 -0.946185 11.045175 4.900600 45 1 0 -0.210376 10.061379 6.177546 46 1 0 -0.494464 6.482329 3.614600 47 1 0 -2.270253 6.502745 3.599895 48 1 0 -1.364992 7.426576 2.389905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904066 0.000000 3 F 8.727957 5.419683 0.000000 4 O 4.649236 4.244119 4.789910 0.000000 5 N 5.471765 3.866159 5.515466 2.843443 0.000000 6 N 5.993311 5.175603 6.092834 3.092501 1.352354 7 N 7.660516 5.274958 5.430601 4.464096 2.190559 8 N 2.553187 5.243530 7.421436 2.764567 4.375373 9 N 9.348876 12.642945 13.126532 8.980533 10.104977 10 C 7.268701 5.814381 5.997355 4.048146 2.083765 11 C 6.607241 3.970466 5.091920 3.779837 1.344190 12 C 4.096410 3.020932 5.802466 2.419222 1.447643 13 C 4.035572 2.884024 4.879453 1.404452 2.488582 14 C 2.848903 2.997882 5.891242 2.441303 3.846266 15 C 3.717716 3.809040 5.631752 2.953807 5.045625 16 C 1.733276 4.215120 7.178959 2.944355 4.279869 17 C 1.718019 6.318480 9.539347 4.985440 5.939637 18 C 2.539618 6.326650 8.790705 4.078124 5.342800 19 C 8.191634 11.531819 12.233442 7.951525 9.113823 20 C 3.986087 7.607003 9.482428 4.744891 6.035347 21 C 4.704327 8.679764 10.820211 6.054663 7.004446 22 C 6.078639 9.902018 11.610925 6.935503 7.902915 23 C 6.760641 10.171882 11.196281 6.737316 7.950859 24 C 6.292520 9.279633 9.909640 5.591479 7.111894 25 C 4.975499 7.966991 8.981564 4.463044 6.105571 26 C 5.265175 2.373901 3.622769 2.358794 2.976339 27 C 6.429376 3.622440 2.346912 2.646274 3.596930 28 C 7.599727 4.074827 1.344865 4.030536 4.596260 29 C 7.843489 3.614763 2.351546 4.944187 5.069162 30 C 6.923735 2.342259 3.608190 4.795849 4.647323 31 C 5.599868 1.354631 4.065336 3.685038 3.638186 32 H 8.069199 6.889196 6.623245 4.774473 3.125357 33 H 6.765645 3.344368 4.896783 4.259922 2.133187 34 H 4.127231 4.781761 5.735785 0.974256 3.238445 35 H 2.848819 2.275474 6.230738 3.357447 4.114858 36 H 2.453914 7.229238 10.618205 6.047989 6.864899 37 H 4.432359 8.683820 11.343188 6.555967 7.250869 38 H 6.777356 10.756338 12.650021 7.952332 8.740610 39 H 7.114992 9.724826 9.754353 5.780513 7.443953 40 H 4.914949 7.361397 7.989661 3.627766 5.629919 41 H 6.571684 4.511215 2.587097 2.247708 3.718844 42 H 8.877663 4.500901 2.596492 5.987609 6.031056 43 H 7.363055 2.555091 4.506521 5.765268 5.380798 44 H 4.130886 2.333209 6.146302 3.360542 2.075382 45 H 3.541873 3.867876 6.737317 2.709467 2.045847 46 H 4.208371 4.652261 5.517084 2.615864 5.169970 47 H 3.467294 4.384675 6.609542 3.938385 5.954725 48 H 4.613212 3.474785 4.914449 3.348082 5.237614 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472977 6.431766 0.000000 9 N 9.128759 11.227097 7.624314 0.000000 10 C 1.320052 1.359440 5.759356 9.917135 0.000000 11 C 2.203405 1.321498 5.649805 11.283579 2.088229 12 C 2.438197 3.602022 3.345493 9.962262 3.474992 13 C 3.300598 4.375971 2.955665 9.967446 4.273119 14 C 4.630467 5.868203 2.474339 10.036653 5.726761 15 C 5.748295 6.878668 3.182327 10.375290 6.761135 16 C 4.756865 6.436710 1.302944 8.885055 6.015743 17 C 6.083501 8.071494 2.305141 7.760273 7.401587 18 C 5.280615 7.384528 1.379647 6.862064 6.587654 19 C 8.206499 10.360754 6.482068 1.159855 9.079980 20 C 5.645253 7.872732 2.463316 5.387470 6.876040 21 C 6.530227 8.781301 3.726326 4.831207 7.723090 22 C 7.237619 9.493056 4.871029 3.508697 8.324732 23 C 7.161690 9.377097 5.079542 2.595298 8.154401 24 C 6.362159 8.529193 4.247543 3.509283 7.352597 25 C 5.552899 7.738044 2.868480 4.832041 6.673026 26 C 3.993351 4.276014 4.420669 11.308413 4.589980 27 C 4.333440 4.331921 5.187557 11.482212 4.665369 28 C 5.395272 4.861637 6.538619 12.796730 5.476364 29 C 6.089113 5.319225 7.208929 13.881714 6.153889 30 C 5.852940 5.269889 6.681984 13.747486 6.096686 31 C 4.873536 4.766908 5.351295 12.526107 5.363445 32 H 2.099289 2.151360 6.393300 9.637244 1.080834 33 H 3.231563 2.148729 6.123933 12.219931 3.147817 34 H 3.266152 5.015259 1.926482 8.129343 4.388817 35 H 5.106422 6.101185 3.316522 10.930762 6.141722 36 H 6.955225 8.969320 3.347913 7.718616 8.262448 37 H 6.895620 9.100965 4.065790 5.634872 8.113694 38 H 8.056072 10.295305 5.827857 3.491288 9.113213 39 H 6.623277 8.677376 4.887665 3.492290 7.491621 40 H 5.165108 7.235486 2.525463 5.645565 6.255756 41 H 4.126167 4.411391 4.937808 10.681248 4.472468 42 H 7.025163 6.026007 8.283640 14.884217 6.961594 43 H 6.651988 5.947274 7.440760 14.657192 6.870161 44 H 3.262618 3.968887 4.036969 10.875168 4.124929 45 H 2.522289 4.196035 2.737361 9.113493 3.755943 46 H 5.645015 6.909851 3.002242 9.651640 6.642899 47 H 6.656200 7.875432 3.486573 10.576381 7.732212 48 H 6.074726 6.861073 4.184848 11.331583 6.938856 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345966 1.553555 0.000000 14 C 4.760585 2.549290 1.563840 0.000000 15 C 5.839122 3.921332 2.560260 1.535516 0.000000 16 C 5.442979 2.968023 2.521216 1.506478 2.487523 17 C 7.220668 4.774839 4.810231 3.917146 4.684015 18 C 6.668074 4.355191 4.256245 3.668897 4.359720 19 C 10.329593 8.891773 8.888958 8.909405 9.277220 20 C 7.372034 5.318642 5.261215 4.931407 5.495167 21 C 8.340582 6.338501 6.491878 6.137541 6.787162 22 C 9.211359 7.410080 7.553929 7.334016 7.902607 23 C 9.214820 7.603502 7.587677 7.528120 7.942636 24 C 8.347776 6.779801 6.569718 6.589212 6.879334 25 C 7.383663 5.594619 5.322169 5.229837 5.568234 26 C 3.218317 2.512406 1.526217 2.538097 3.003536 27 C 3.605572 3.567733 2.533145 3.629265 3.682352 28 C 4.237276 4.702508 3.806443 4.778973 4.685029 29 C 4.539693 5.064352 4.351014 5.133805 5.126206 30 C 4.232702 4.383403 3.849071 4.427624 4.658902 31 C 3.575753 3.107889 2.562997 3.125089 3.625096 32 H 3.131873 4.461633 5.200914 6.636303 7.615648 33 H 1.080478 2.854958 3.538771 4.813046 5.838150 34 H 4.374227 2.655156 1.924545 2.488236 3.076050 35 H 4.872958 2.750111 2.166484 1.092115 2.154508 36 H 8.144633 5.732839 5.869251 4.953819 5.683931 37 H 8.578726 6.487781 6.781085 6.303466 7.067112 38 H 10.039000 8.262370 8.510299 8.263402 8.883018 39 H 8.601367 7.243072 6.914452 7.064473 7.216418 40 H 6.851269 5.129179 4.619282 4.608393 4.789562 41 H 3.912425 3.807799 2.725390 3.871175 3.833187 42 H 5.363186 6.108929 5.433868 6.185462 6.094076 43 H 4.887614 5.066480 4.698355 5.102194 5.371935 44 H 2.733836 1.090371 2.190336 2.807993 4.226905 45 H 3.309067 1.090316 2.180518 2.761847 4.198605 46 H 6.023203 4.220463 2.781737 2.169497 1.092031 47 H 6.795351 4.715416 3.510909 2.171545 1.092350 48 H 5.800470 4.242393 2.824843 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734911 6.613675 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716936 3.034783 2.503548 3.719592 1.400245 22 C 5.972917 4.411635 3.775464 2.453552 2.420878 23 C 6.316450 5.202726 4.266777 1.435443 2.792172 24 C 5.538476 4.939341 3.764796 2.453808 2.421005 25 C 4.155861 3.756628 2.486849 3.720129 1.399857 26 C 3.866639 6.243136 5.748636 10.259116 6.749720 27 C 4.882235 7.240980 6.555130 10.498762 7.364319 28 C 6.137908 8.534834 7.909165 11.834641 8.745843 29 C 6.585733 8.991399 8.551432 12.880098 9.539437 30 C 5.874167 8.214068 7.955370 12.694341 9.080012 31 C 4.527760 6.848241 6.598235 11.451558 7.747396 32 H 6.811829 8.020842 7.118497 8.895348 7.198284 33 H 5.697796 7.609138 7.193373 11.234751 8.049616 34 H 2.453237 4.195550 3.175781 7.072214 3.772568 35 H 2.120047 4.267284 4.329109 9.790089 5.699088 36 H 3.489722 1.079778 2.208768 6.611386 2.940052 37 H 4.822887 2.753573 2.729218 4.584752 2.161129 38 H 6.859530 5.077148 4.648624 2.675348 3.403678 39 H 6.179922 5.875682 4.633382 2.675759 3.403976 40 H 3.778631 4.023005 2.686494 4.593628 2.150926 41 H 4.904166 7.143615 6.283712 9.740894 6.905845 42 H 7.650926 10.059210 9.629277 13.898767 10.611343 43 H 6.517747 8.773098 8.654860 13.586050 9.854574 44 H 3.356412 5.095748 4.951307 9.788059 6.059541 45 H 2.579361 3.930745 3.508932 8.030034 4.423304 46 H 2.771823 4.805882 4.202489 8.590643 5.102964 47 H 2.697441 4.501085 4.416734 9.468501 5.611707 48 H 3.440354 5.716497 5.412538 10.249796 6.538550 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.005989 9.042597 8.998323 7.905046 6.702837 27 C 8.679132 9.581446 9.338053 8.132281 7.057066 28 C 10.062330 10.964755 10.698589 9.472677 8.421868 29 C 10.818457 11.820568 11.681279 10.510835 9.378528 30 C 10.293843 11.396491 11.419788 10.343446 9.121524 31 C 8.937335 10.064414 10.147879 9.122162 7.867843 32 H 7.956452 8.390036 8.114311 7.365500 6.877261 33 H 9.046778 10.005092 10.067392 9.182612 8.135196 34 H 5.091931 5.978563 5.818517 4.709432 3.527077 35 H 6.793374 8.061471 8.385743 7.534708 6.162455 36 H 2.942629 4.261971 5.272389 5.281476 4.281283 37 H 1.084400 2.133407 3.385695 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395675 3.872704 3.390760 2.142452 1.083569 41 H 8.239347 9.026734 8.651402 7.392887 6.419509 42 H 11.896462 12.887430 12.720140 11.530052 10.419669 43 H 11.021399 12.176220 12.282876 11.252876 9.998216 44 H 6.996852 8.149203 8.469579 7.717660 6.493493 45 H 5.341619 6.429103 6.724697 6.024323 4.851548 46 H 6.461703 7.448855 7.319241 6.159566 4.928082 47 H 6.817038 7.974607 8.117497 7.145004 5.828637 48 H 7.844167 8.946315 8.938175 7.824783 6.542694 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394060 1.384308 32 H 5.560156 5.493242 6.270901 7.038378 7.091757 33 H 3.049572 3.542957 3.917764 3.899535 3.446035 34 H 3.196782 3.609133 4.993479 5.876980 5.634950 35 H 2.758418 4.040122 4.998657 5.055695 4.099465 36 H 7.296781 8.316169 9.604989 10.031183 9.209370 37 H 8.304615 9.118464 10.487277 11.129021 10.480079 38 H 10.013914 10.597575 11.981761 12.807441 12.337644 39 H 8.132143 8.174949 9.462304 10.593267 10.567498 40 H 5.898425 6.137863 7.480937 8.486499 8.320515 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752551 3.992752 4.928289 4.987534 4.058884 45 H 3.461352 4.469154 5.690070 6.121618 5.430936 46 H 3.332395 3.678436 4.770703 5.476158 5.248325 47 H 4.010200 4.743025 5.666771 5.989987 5.425560 48 H 2.668766 3.205890 3.956702 4.270967 3.875656 31 32 33 34 35 31 C 0.000000 32 H 6.400344 0.000000 33 H 2.984013 4.162694 0.000000 34 H 4.434794 5.024631 4.939261 0.000000 35 H 2.823824 7.125647 4.718231 3.491067 0.000000 36 H 7.845893 8.834870 8.537996 5.235769 5.212359 37 H 9.101416 8.414194 9.218466 5.622400 6.806250 38 H 10.990932 9.136476 10.836846 6.999279 8.928246 39 H 9.422676 7.413416 9.462745 4.996040 8.072216 40 H 7.124841 6.524390 7.562944 2.752532 5.623863 41 H 3.367017 5.155005 4.125776 3.169518 4.522618 42 H 3.386795 7.796879 4.661538 6.930391 6.062985 43 H 2.135598 7.884345 3.962086 6.556523 4.572161 44 H 2.821550 5.160973 2.696437 3.633612 2.562774 45 H 4.113806 4.605205 3.796809 2.539767 3.070253 46 H 4.258960 7.389611 6.179898 2.648054 3.061398 47 H 4.432714 8.586350 6.758268 3.889285 2.512526 48 H 3.076796 7.833432 5.640715 3.743048 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336609 0.000000 38 H 4.726910 2.457404 0.000000 39 H 6.291840 4.957326 4.303442 0.000000 40 H 4.747461 4.298084 4.956549 2.472128 0.000000 41 H 8.219351 8.790187 10.065174 7.333065 5.455603 42 H 11.095110 12.212091 13.878808 11.571722 9.507939 43 H 9.719349 11.123935 13.085604 11.529325 9.238732 44 H 5.985844 7.000199 8.945397 8.242365 6.075941 45 H 4.836268 5.447258 7.241111 6.598902 4.561247 46 H 5.816746 6.899190 8.475804 6.380820 4.040726 47 H 5.393057 7.007459 8.908442 7.556016 5.157816 48 H 6.714315 8.125864 9.936820 8.085830 5.700265 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475555 5.984480 4.538688 0.000000 45 H 4.538513 7.176782 6.087473 1.771965 0.000000 46 H 3.518051 6.436041 6.082758 4.762080 4.411235 47 H 4.911900 6.909448 6.005989 4.907001 4.852963 48 H 3.563896 5.172207 4.573855 4.424166 4.756212 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319170 0.0729736 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4784878395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4360317061 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000018 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.05D-14 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3665 3575. Iteration 1 A^-1*A deviation from unit magnitude is 1.05D-14 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3082 1615. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000084 0.000001966 0.000001246 2 9 0.000000446 0.000001837 0.000001229 3 9 -0.000001523 -0.000000539 -0.000000712 4 8 -0.000000407 -0.000000416 -0.000000210 5 7 0.000001651 -0.000000504 -0.000000072 6 7 0.000001629 -0.000001053 -0.000000207 7 7 0.000002241 -0.000001478 -0.000000529 8 7 -0.000000417 0.000000319 0.000000191 9 7 -0.000000093 -0.000003153 -0.000001971 10 6 0.000001978 -0.000001692 -0.000000518 11 6 0.000001719 -0.000000553 0.000000140 12 6 0.000000985 0.000000277 0.000000443 13 6 -0.000000132 0.000000585 0.000000243 14 6 -0.000000585 0.000001195 0.000000636 15 6 -0.000001734 0.000001446 0.000000488 16 6 -0.000000184 0.000001076 0.000000690 17 6 0.000000146 0.000001288 0.000000907 18 6 0.000000013 0.000000480 0.000000100 19 6 -0.000000170 -0.000002425 -0.000001670 20 6 -0.000000075 -0.000000302 -0.000000206 21 6 0.000000457 -0.000000381 -0.000000067 22 6 0.000000460 -0.000001135 -0.000000587 23 6 -0.000000022 -0.000001806 -0.000001113 24 6 -0.000000606 -0.000001682 -0.000001170 25 6 -0.000000477 -0.000001002 -0.000000792 26 6 -0.000000314 0.000000575 0.000000261 27 6 -0.000000826 -0.000000038 -0.000000250 28 6 -0.000001128 0.000000053 -0.000000127 29 6 -0.000000821 0.000000774 0.000000219 30 6 -0.000000297 0.000001335 0.000000797 31 6 -0.000000165 0.000001236 0.000000766 32 1 0.000002280 -0.000002381 -0.000000989 33 1 0.000001784 -0.000000027 0.000000336 34 1 -0.000000421 -0.000000304 -0.000000354 35 1 -0.000000274 0.000001761 0.000001081 36 1 0.000000454 0.000001449 0.000001039 37 1 0.000000913 0.000000105 0.000000301 38 1 0.000000850 -0.000001161 -0.000000512 39 1 -0.000001001 -0.000002219 -0.000001651 40 1 -0.000000976 -0.000000927 -0.000000812 41 1 -0.000001089 -0.000000562 -0.000000616 42 1 -0.000001001 0.000000810 0.000000294 43 1 -0.000000096 0.000001901 0.000001179 44 1 0.000001369 0.000000851 0.000000869 45 1 0.000001267 0.000000266 0.000000413 46 1 -0.000001991 0.000000769 0.000000036 47 1 -0.000001998 0.000001903 0.000000732 48 1 -0.000001902 0.000001480 0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003153 RMS 0.000001077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000339 RMS 0.000000082 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -5.78D-11 DEPred=-1.07D-11 R= 5.40D+00 Trust test= 5.40D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00034 0.00330 0.00390 0.00585 0.00824 Eigenvalues --- 0.01039 0.01253 0.01533 0.01612 0.01807 Eigenvalues --- 0.01928 0.02008 0.02081 0.02102 0.02145 Eigenvalues --- 0.02167 0.02171 0.02201 0.02211 0.02214 Eigenvalues --- 0.02221 0.02232 0.02242 0.02244 0.02252 Eigenvalues --- 0.02268 0.02279 0.02294 0.02483 0.02496 Eigenvalues --- 0.02859 0.03317 0.03537 0.04266 0.04556 Eigenvalues --- 0.04698 0.05009 0.05503 0.05562 0.05658 Eigenvalues --- 0.05969 0.06348 0.06632 0.07216 0.08077 Eigenvalues --- 0.08374 0.08522 0.09131 0.09665 0.13042 Eigenvalues --- 0.14677 0.15484 0.15909 0.15975 0.15996 Eigenvalues --- 0.15998 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16027 0.16069 0.16632 0.18190 0.18397 Eigenvalues --- 0.19107 0.19813 0.21710 0.21946 0.22349 Eigenvalues --- 0.22954 0.23034 0.23453 0.23851 0.24048 Eigenvalues --- 0.24461 0.24689 0.24897 0.24991 0.25056 Eigenvalues --- 0.25359 0.25631 0.25920 0.26745 0.27044 Eigenvalues --- 0.27803 0.29005 0.29502 0.30066 0.30398 Eigenvalues --- 0.31468 0.32750 0.34217 0.34572 0.34623 Eigenvalues --- 0.34643 0.34798 0.35003 0.35096 0.35382 Eigenvalues --- 0.35492 0.35512 0.35552 0.35577 0.35624 Eigenvalues --- 0.35657 0.35904 0.35938 0.36103 0.36579 Eigenvalues --- 0.38629 0.40462 0.40805 0.42107 0.42622 Eigenvalues --- 0.43148 0.43662 0.45394 0.45884 0.46643 Eigenvalues --- 0.46761 0.46996 0.47146 0.47311 0.47759 Eigenvalues --- 0.48086 0.48337 0.49941 0.51800 0.52562 Eigenvalues --- 0.53168 0.53870 0.54586 0.56774 0.59680 Eigenvalues --- 0.64526 0.66826 1.28306 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.50379675D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.60444 0.47470 -0.07682 0.17003 -0.17235 Iteration 1 RMS(Cart)= 0.00001111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.170375D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992894 7.927646 6.677164 2 9 0 -2.007177 10.812286 2.835674 3 9 0 2.411860 9.469686 -0.000257 4 8 0 1.072983 8.393447 4.471025 5 7 0 1.117288 11.169561 5.084516 6 7 0 2.151597 10.906405 5.915066 7 7 0 2.699952 12.550486 4.462607 8 7 0 -0.511363 7.358178 6.486191 9 7 0 3.789778 4.282006 11.978689 10 6 0 3.071507 11.759041 5.503587 11 6 0 1.464393 12.145039 4.227307 12 6 0 -0.104902 10.396104 5.145254 13 6 0 -0.064506 9.169009 4.193341 14 6 0 -1.365189 8.319382 4.372092 15 6 0 -1.373695 7.104169 3.433478 16 6 0 -1.499353 7.859260 5.800294 17 6 0 -2.209251 7.235663 8.040488 18 6 0 -0.890929 7.007122 7.765299 19 6 0 2.997863 4.744358 11.268503 20 6 0 0.109708 6.429035 8.681389 21 6 0 -0.108373 6.398547 10.064211 22 6 0 0.832844 5.843727 10.916370 23 6 0 2.017535 5.316277 10.389661 24 6 0 2.251305 5.349008 9.010578 25 6 0 1.300629 5.902655 8.167357 26 6 0 0.062360 9.652418 2.751274 27 6 0 1.187881 9.325569 1.997018 28 6 0 1.313111 9.799844 0.701462 29 6 0 0.352739 10.600417 0.105763 30 6 0 -0.775797 10.932655 0.846857 31 6 0 -0.899412 10.457764 2.141271 32 1 0 4.042491 11.816330 5.974874 33 1 0 0.795133 12.524391 3.468614 34 1 0 0.904886 7.946709 5.320344 35 1 0 -2.219817 8.956940 4.135773 36 1 0 -2.757763 7.022047 8.945709 37 1 0 -1.011549 6.825692 10.485808 38 1 0 0.658266 5.825595 11.985927 39 1 0 3.170035 4.940516 8.605503 40 1 0 1.475456 5.924320 7.098204 41 1 0 1.961240 8.705592 2.430004 42 1 0 0.485217 10.953996 -0.909456 43 1 0 -1.559163 11.555913 0.432594 44 1 0 -0.946183 11.045178 4.900595 45 1 0 -0.210382 10.061377 6.177543 46 1 0 -0.494470 6.482325 3.614600 47 1 0 -2.270258 6.502746 3.599892 48 1 0 -1.364992 7.426574 2.389903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904063 0.000000 3 F 8.727955 5.419683 0.000000 4 O 4.649234 4.244118 4.789911 0.000000 5 N 5.471759 3.866163 5.515469 2.843438 0.000000 6 N 5.993296 5.175608 6.092860 3.092510 1.352354 7 N 7.660510 5.274970 5.430606 4.464086 2.190559 8 N 2.553187 5.243530 7.421436 2.764567 4.375368 9 N 9.348877 12.642941 13.126531 8.980531 10.104962 10 C 7.268689 5.814390 5.997381 4.048148 2.083766 11 C 6.607240 3.970475 5.091906 3.779820 1.344189 12 C 4.096405 3.020930 5.802467 2.419221 1.447644 13 C 4.035569 2.884023 4.879452 1.404452 2.488582 14 C 2.848902 2.997882 5.891242 2.441303 3.846266 15 C 3.717717 3.809042 5.631752 2.953807 5.045625 16 C 1.733275 4.215118 7.178959 2.944355 4.279865 17 C 1.718019 6.318477 9.539345 4.985438 5.939629 18 C 2.539618 6.326649 8.790705 4.078123 5.342793 19 C 8.191635 11.531816 12.233441 7.951523 9.113808 20 C 3.986087 7.607002 9.482428 4.744890 6.035338 21 C 4.704327 8.679764 10.820212 6.054664 7.004441 22 C 6.078640 9.902017 11.610926 6.935503 7.902907 23 C 6.760642 10.171880 11.196280 6.737314 7.950846 24 C 6.292521 9.279629 9.909638 5.591475 7.111878 25 C 4.975500 7.966988 8.981562 4.463041 6.105557 26 C 5.265172 2.373900 3.622770 2.358794 2.976342 27 C 6.429374 3.622440 2.346912 2.646274 3.596934 28 C 7.599725 4.074827 1.344865 4.030536 4.596263 29 C 7.843487 3.614763 2.351546 4.944187 5.069166 30 C 6.923733 2.342259 3.608190 4.795848 4.647327 31 C 5.599865 1.354631 4.065336 3.685038 3.638190 32 H 8.069183 6.889206 6.623284 4.774480 3.125357 33 H 6.765649 3.344377 4.896742 4.259897 2.133187 34 H 4.127229 4.781760 5.735784 0.974256 3.238442 35 H 2.848818 2.275474 6.230737 3.357447 4.114860 36 H 2.453913 7.229233 10.618203 6.047987 6.864889 37 H 4.432358 8.683821 11.343191 6.555970 7.250869 38 H 6.777356 10.756337 12.650023 7.952333 8.740604 39 H 7.114994 9.724821 9.754349 5.780508 7.443933 40 H 4.914952 7.361393 7.989657 3.627760 5.629901 41 H 6.571683 4.511215 2.587096 2.247710 3.718848 42 H 8.877661 4.500901 2.596493 5.987609 6.031060 43 H 7.363054 2.555091 4.506520 5.765268 5.380802 44 H 4.130887 2.333205 6.146298 3.360541 2.075382 45 H 3.541865 3.867871 6.737318 2.709468 2.045846 46 H 4.208369 4.652265 5.517089 2.615867 5.169971 47 H 3.467297 4.384675 6.609541 3.938386 5.954724 48 H 4.613214 3.474789 4.914446 3.348080 5.237615 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472970 6.431757 0.000000 9 N 9.128736 11.227064 7.624315 0.000000 10 C 1.320052 1.359440 5.759346 9.917102 0.000000 11 C 2.203405 1.321499 5.649798 11.283556 2.088229 12 C 2.438198 3.602023 3.345493 9.962257 3.474993 13 C 3.300605 4.375970 2.955665 9.967444 4.273124 14 C 4.630469 5.868203 2.474339 10.036654 5.726763 15 C 5.748301 6.878667 3.182325 10.375292 6.761139 16 C 4.756858 6.436704 1.302944 8.885056 6.015736 17 C 6.083483 8.071484 2.305141 7.760275 7.401569 18 C 5.280600 7.384516 1.379647 6.862065 6.587638 19 C 8.206478 10.360724 6.482069 1.159855 9.079948 20 C 5.645237 7.872715 2.463316 5.387471 6.876019 21 C 6.530211 8.781287 3.726327 4.831207 7.723071 22 C 7.237600 9.493037 4.871030 3.508697 8.324708 23 C 7.161669 9.377069 5.079543 2.595298 8.154372 24 C 6.362138 8.529162 4.247543 3.509284 7.352567 25 C 5.552880 7.738018 2.868480 4.832041 6.673000 26 C 3.993366 4.276020 4.420668 11.308411 4.589995 27 C 4.333462 4.331925 5.187557 11.482211 4.665389 28 C 5.395295 4.861643 6.538619 12.796729 5.476388 29 C 6.089132 5.319236 7.208929 13.881712 6.153911 30 C 5.852954 5.269901 6.681984 13.747483 6.096703 31 C 4.873548 4.766918 5.351294 12.526104 5.363459 32 H 2.099290 2.151359 6.393289 9.637203 1.080834 33 H 3.231563 2.148729 6.123926 12.219909 3.147817 34 H 3.266157 5.015250 1.926481 8.129342 4.388815 35 H 5.106424 6.101190 3.316523 10.930763 6.141726 36 H 6.955203 8.969308 3.347913 7.718619 8.262427 37 H 6.895607 9.100958 4.065791 5.634871 8.113680 38 H 8.056055 10.295289 5.827858 3.491287 9.113190 39 H 6.623255 8.677339 4.887664 3.492291 7.491587 40 H 5.165090 7.235457 2.525462 5.645565 6.255730 41 H 4.126193 4.411391 4.937808 10.681247 4.472488 42 H 7.025183 6.026018 8.283640 14.884215 6.961617 43 H 6.652000 5.947288 7.440760 14.657190 6.870177 44 H 3.262614 3.968890 4.036974 10.875166 4.124928 45 H 2.522283 4.196035 2.737360 9.113490 3.755938 46 H 5.645024 6.909849 3.002239 9.651641 6.642906 47 H 6.656204 7.875431 3.486574 10.576387 7.732215 48 H 6.074735 6.861075 4.184847 11.331583 6.938863 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345959 1.553555 0.000000 14 C 4.760583 2.549290 1.563840 0.000000 15 C 5.839116 3.921332 2.560260 1.535516 0.000000 16 C 5.442975 2.968021 2.521215 1.506478 2.487523 17 C 7.220664 4.774836 4.810229 3.917145 4.684014 18 C 6.668067 4.355189 4.256244 3.668897 4.359719 19 C 10.329571 8.891769 8.888957 8.909406 9.277222 20 C 7.372023 5.318641 5.261215 4.931407 5.495167 21 C 8.340576 6.338503 6.491880 6.137542 6.787162 22 C 9.211349 7.410080 7.553930 7.334016 7.902607 23 C 9.214801 7.603498 7.587675 7.528121 7.942636 24 C 8.347752 6.779795 6.569716 6.589212 6.879336 25 C 7.383642 5.594614 5.322167 5.229837 5.568236 26 C 3.218311 2.512406 1.526217 2.538096 3.003536 27 C 3.605560 3.567734 2.533145 3.629264 3.682351 28 C 4.237265 4.702507 3.806442 4.778973 4.685029 29 C 4.539688 5.064351 4.351014 5.133806 5.126208 30 C 4.232702 4.383401 3.849070 4.427625 4.658905 31 C 3.575754 3.107887 2.562996 3.125090 3.625099 32 H 3.131873 4.461634 5.200922 6.636306 7.615656 33 H 1.080478 2.854959 3.538756 4.813041 5.838138 34 H 4.374215 2.655158 1.924545 2.488234 3.076047 35 H 4.872962 2.750111 2.166484 1.092115 2.154508 36 H 8.144628 5.732834 5.869248 4.953818 5.683931 37 H 8.578728 6.487786 6.781089 6.303467 7.067111 38 H 10.038993 8.262372 8.510300 8.263403 8.883017 39 H 8.601336 7.243064 6.914448 7.064472 7.216420 40 H 6.851242 5.129172 4.619277 4.608392 4.789564 41 H 3.912410 3.807801 2.725391 3.871174 3.833184 42 H 5.363181 6.108928 5.433867 6.185462 6.094079 43 H 4.887618 5.066478 4.698354 5.102196 5.371939 44 H 2.733841 1.090371 2.190336 2.807997 4.226908 45 H 3.309069 1.090316 2.180518 2.761844 4.198603 46 H 6.023195 4.220465 2.781740 2.169498 1.092030 47 H 6.795347 4.715416 3.510909 2.171545 1.092350 48 H 5.800464 4.242392 2.824842 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431316 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734913 6.613677 5.702214 0.000000 20 C 3.596572 2.537513 1.474679 4.227616 0.000000 21 C 4.716937 3.034783 2.503548 3.719592 1.400245 22 C 5.972918 4.411635 3.775464 2.453552 2.420878 23 C 6.316451 5.202728 4.266778 1.435444 2.792172 24 C 5.538477 4.939343 3.764797 2.453808 2.421005 25 C 4.155862 3.756629 2.486850 3.720130 1.399856 26 C 3.866638 6.243133 5.748634 10.259114 6.749719 27 C 4.882233 7.240978 6.555129 10.498760 7.364319 28 C 6.137908 8.534833 7.909164 11.834639 8.745843 29 C 6.585733 8.991398 8.551431 12.880096 9.539437 30 C 5.874166 8.214066 7.955370 12.694339 9.080011 31 C 4.527759 6.848239 6.598234 11.451556 7.747395 32 H 6.811821 8.020820 7.118478 8.895310 7.198260 33 H 5.697793 7.609140 7.193369 11.234732 8.049608 34 H 2.453235 4.195548 3.175780 7.072213 3.772568 35 H 2.120047 4.267283 4.329110 9.790090 5.699089 36 H 3.489721 1.079778 2.208769 6.611389 2.940053 37 H 4.822888 2.753571 2.729219 4.584752 2.161129 38 H 6.859531 5.077148 4.648625 2.675348 3.403678 39 H 6.179923 5.875684 4.633382 2.675759 3.403976 40 H 3.778631 4.023008 2.686495 4.593628 2.150926 41 H 4.904165 7.143614 6.283712 9.740894 6.905845 42 H 7.650925 10.059208 9.629277 13.898766 10.611343 43 H 6.517747 8.773097 8.654860 13.586048 9.854574 44 H 3.356416 5.095751 4.951311 9.788058 6.059545 45 H 2.579357 3.930739 3.508930 8.030031 4.423303 46 H 2.771822 4.805879 4.202486 8.590643 5.102962 47 H 2.697442 4.501087 4.416736 9.468507 5.611710 48 H 3.440354 5.716497 5.412537 10.249797 6.538549 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426689 1.399139 0.000000 25 C 2.414384 2.789152 2.407577 1.386122 0.000000 26 C 8.005990 9.042597 8.998321 7.905043 6.702834 27 C 8.679133 9.581447 9.338052 8.132278 7.057063 28 C 10.062332 10.964756 10.698588 9.472675 8.421866 29 C 10.818458 11.820568 11.681277 10.510832 9.378526 30 C 10.293843 11.396491 11.419786 10.343443 9.121522 31 C 8.937336 10.064413 10.147877 9.122159 7.867840 32 H 7.956427 8.390006 8.114276 7.365467 6.877233 33 H 9.046778 10.005087 10.067376 9.182588 8.135176 34 H 5.091932 5.978564 5.818516 4.709429 3.527074 35 H 6.793375 8.061472 8.385743 7.534709 6.162456 36 H 2.942629 4.261972 5.272392 5.281480 4.281286 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083863 2.157564 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395674 3.872704 3.390759 2.142452 1.083569 41 H 8.239349 9.026735 8.651402 7.392885 6.419507 42 H 11.896464 12.887430 12.720138 11.530050 10.419668 43 H 11.021401 12.176220 12.282875 11.252873 9.998215 44 H 6.996859 8.149207 8.469579 7.717658 6.493492 45 H 5.341622 6.429104 6.724695 6.024319 4.851544 46 H 6.461700 7.448853 7.319241 6.159567 4.928082 47 H 6.817039 7.974610 8.117502 7.145010 5.828643 48 H 7.844166 8.946314 8.938175 7.824783 6.542693 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443014 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384308 32 H 5.560175 5.493271 6.270934 7.038408 7.091779 33 H 3.049551 3.542923 3.917728 3.899507 3.446019 34 H 3.196782 3.609133 4.993479 5.876980 5.634950 35 H 2.758417 4.040121 4.998656 5.055695 4.099465 36 H 7.296778 8.316167 9.604987 10.031181 9.209367 37 H 8.304618 9.118467 10.487280 11.129024 10.480081 38 H 10.013915 10.597576 11.981762 12.807442 12.337645 39 H 8.132138 8.174944 9.462299 10.593263 10.567493 40 H 5.898420 6.137858 7.480933 8.486496 8.320511 41 H 2.146028 1.081634 2.146000 3.402901 3.867497 42 H 3.908178 3.404864 2.147681 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162212 1.083387 44 H 2.752548 3.992749 4.928285 4.987527 4.058877 45 H 3.461352 4.469155 5.690070 6.121616 5.430933 46 H 3.332399 3.678440 4.770708 5.476165 5.248332 47 H 4.010199 4.743023 5.666770 5.989988 5.425561 48 H 2.668765 3.205886 3.956700 4.270969 3.875661 31 32 33 34 35 31 C 0.000000 32 H 6.400361 0.000000 33 H 2.984002 4.162694 0.000000 34 H 4.434794 5.024633 4.939243 0.000000 35 H 2.823824 7.125651 4.718234 3.491067 0.000000 36 H 7.845890 8.834843 8.537999 5.235768 5.212358 37 H 9.101418 8.414173 9.218475 5.622403 6.806252 38 H 10.990932 9.136445 10.836845 6.999281 8.928247 39 H 9.422671 7.413380 9.462714 4.996035 8.072215 40 H 7.124837 6.524364 7.562916 2.752525 5.623863 41 H 3.367017 5.155036 4.125741 3.169519 4.522617 42 H 3.386795 7.796911 4.661511 6.930390 6.062985 43 H 2.135598 7.884365 3.962080 6.556523 4.572162 44 H 2.821544 5.160971 2.696446 3.633615 2.562779 45 H 4.113803 4.605199 3.796814 2.539771 3.070250 46 H 4.258966 7.389622 6.179882 2.648052 3.061399 47 H 4.432715 8.586356 6.758259 3.889283 2.512525 48 H 3.076799 7.833444 5.640700 3.743043 2.474027 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.726910 2.457404 0.000000 39 H 6.291844 4.957326 4.303442 0.000000 40 H 4.747464 4.298084 4.956549 2.472128 0.000000 41 H 8.219350 8.790191 10.065176 7.333060 5.455598 42 H 11.095108 12.212094 13.878809 11.571718 9.507936 43 H 9.719347 11.123937 13.085604 11.529321 9.238730 44 H 5.985846 7.000210 8.945403 8.242360 6.075937 45 H 4.836261 5.447263 7.241113 6.598896 4.561240 46 H 5.816744 6.899186 8.475801 6.380822 4.040727 47 H 5.393059 7.007459 8.908444 7.556024 5.157824 48 H 6.714316 8.125863 9.936819 8.085830 5.700265 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518510 0.000000 44 H 4.475555 5.984473 4.538681 0.000000 45 H 4.538517 7.176781 6.087470 1.771966 0.000000 46 H 3.518053 6.436048 6.082765 4.762085 4.411235 47 H 4.911898 6.909449 6.005991 4.907004 4.852961 48 H 3.563891 5.172210 4.573861 4.424169 4.756210 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319169 0.0729737 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4788814625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4364253183 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000005 0.000000 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3673 3672. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000101 0.000001799 0.000001477 2 9 0.000000292 0.000002001 0.000001329 3 9 -0.000001601 -0.000000521 -0.000000666 4 8 -0.000000280 -0.000000292 -0.000000624 5 7 0.000001393 -0.000001011 -0.000000133 6 7 0.000001799 -0.000001285 -0.000000207 7 7 0.000002217 -0.000001857 -0.000000932 8 7 -0.000000354 0.000000475 -0.000000048 9 7 0.000000022 -0.000003201 -0.000001885 10 6 0.000001838 -0.000001404 -0.000000488 11 6 0.000001623 0.000000142 0.000000543 12 6 0.000001566 0.000000561 0.000000258 13 6 -0.000000192 0.000000263 0.000000693 14 6 -0.000000441 0.000001391 0.000000360 15 6 -0.000002052 0.000001235 0.000000446 16 6 0.000000063 0.000000846 0.000000782 17 6 0.000000178 0.000001302 0.000000978 18 6 -0.000000178 0.000000454 0.000000346 19 6 -0.000000313 -0.000002355 -0.000001790 20 6 -0.000000243 -0.000000213 -0.000000257 21 6 0.000000453 -0.000000286 -0.000000123 22 6 0.000000260 -0.000001025 -0.000000473 23 6 0.000000120 -0.000001917 -0.000000941 24 6 -0.000000734 -0.000001648 -0.000001512 25 6 -0.000000338 -0.000001043 -0.000000791 26 6 -0.000000045 0.000000634 0.000000142 27 6 -0.000000823 -0.000000028 -0.000000300 28 6 -0.000001138 0.000000069 -0.000000305 29 6 -0.000000865 0.000000798 0.000000392 30 6 -0.000000224 0.000001352 0.000000627 31 6 -0.000000173 0.000001137 0.000000439 32 1 0.000002270 -0.000002503 -0.000000989 33 1 0.000001827 0.000000089 0.000000470 34 1 -0.000000549 -0.000000310 -0.000000082 35 1 -0.000000185 0.000001666 0.000001145 36 1 0.000000447 0.000001373 0.000001056 37 1 0.000000959 0.000000108 0.000000310 38 1 0.000000870 -0.000001131 -0.000000527 39 1 -0.000000982 -0.000002257 -0.000001639 40 1 -0.000000981 -0.000000974 -0.000000831 41 1 -0.000001123 -0.000000569 -0.000000519 42 1 -0.000000935 0.000000780 0.000000308 43 1 -0.000000136 0.000001899 0.000001266 44 1 0.000001286 0.000000747 0.000000984 45 1 0.000001167 0.000000355 0.000000371 46 1 -0.000001879 0.000000829 0.000000077 47 1 -0.000001920 0.000001973 0.000000736 48 1 -0.000001869 0.000001552 0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003201 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000422 RMS 0.000000104 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -3.14D-11 DEPred=-1.17D-11 R= 2.68D+00 Trust test= 2.68D+00 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00118 0.00319 0.00382 0.00531 0.00867 Eigenvalues --- 0.01029 0.01201 0.01357 0.01627 0.01729 Eigenvalues --- 0.01811 0.01986 0.02066 0.02100 0.02139 Eigenvalues --- 0.02153 0.02172 0.02195 0.02208 0.02211 Eigenvalues --- 0.02219 0.02235 0.02242 0.02248 0.02253 Eigenvalues --- 0.02272 0.02278 0.02304 0.02349 0.02482 Eigenvalues --- 0.02497 0.03067 0.03630 0.04227 0.04393 Eigenvalues --- 0.04791 0.05067 0.05387 0.05574 0.05641 Eigenvalues --- 0.05873 0.06452 0.06663 0.06870 0.07235 Eigenvalues --- 0.08213 0.08440 0.08869 0.09640 0.12936 Eigenvalues --- 0.14059 0.15590 0.15915 0.15958 0.15994 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16012 Eigenvalues --- 0.16014 0.16066 0.16403 0.17285 0.18701 Eigenvalues --- 0.19209 0.19725 0.21345 0.22024 0.22319 Eigenvalues --- 0.22949 0.23087 0.23480 0.23879 0.24023 Eigenvalues --- 0.24689 0.24836 0.24950 0.24995 0.25084 Eigenvalues --- 0.25208 0.25835 0.26068 0.26548 0.27708 Eigenvalues --- 0.28394 0.29180 0.29483 0.30397 0.30728 Eigenvalues --- 0.32770 0.33501 0.34440 0.34577 0.34612 Eigenvalues --- 0.34647 0.34805 0.34952 0.35041 0.35418 Eigenvalues --- 0.35501 0.35562 0.35573 0.35592 0.35628 Eigenvalues --- 0.35807 0.35918 0.36005 0.36435 0.37675 Eigenvalues --- 0.38252 0.40528 0.41776 0.42563 0.43024 Eigenvalues --- 0.43325 0.44338 0.45656 0.45880 0.46521 Eigenvalues --- 0.46819 0.46984 0.47139 0.47506 0.47809 Eigenvalues --- 0.48114 0.48419 0.50387 0.51235 0.52209 Eigenvalues --- 0.53337 0.53476 0.54135 0.56410 0.59664 Eigenvalues --- 0.64016 0.67184 1.28062 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-8.68907408D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.24434 0.17942 0.21932 0.20289 0.15403 Iteration 1 RMS(Cart)= 0.00001085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.025738D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992894 7.927644 6.677167 2 9 0 -2.007177 10.812281 2.835670 3 9 0 2.411867 9.469686 -0.000252 4 8 0 1.072986 8.393451 4.471030 5 7 0 1.117285 11.169570 5.084511 6 7 0 2.151605 10.906410 5.915047 7 7 0 2.699938 12.550503 4.462594 8 7 0 -0.511361 7.358181 6.486196 9 7 0 3.789769 4.281983 11.978686 10 6 0 3.071508 11.759052 5.503564 11 6 0 1.464377 12.145058 4.227308 12 6 0 -0.104901 10.396108 5.145254 13 6 0 -0.064503 9.169012 4.193344 14 6 0 -1.365186 8.319384 4.372095 15 6 0 -1.373691 7.104171 3.433482 16 6 0 -1.499351 7.859262 5.800298 17 6 0 -2.209251 7.235662 8.040491 18 6 0 -0.890928 7.007123 7.765303 19 6 0 2.997856 4.744341 11.268502 20 6 0 0.109708 6.429035 8.681392 21 6 0 -0.108372 6.398548 10.064214 22 6 0 0.832843 5.843723 10.916372 23 6 0 2.017530 5.316266 10.389662 24 6 0 2.251300 5.348997 9.010579 25 6 0 1.300626 5.902650 8.167358 26 6 0 0.062364 9.652419 2.751276 27 6 0 1.187887 9.325572 1.997022 28 6 0 1.313116 9.799842 0.701464 29 6 0 0.352742 10.600409 0.105761 30 6 0 -0.775796 10.932647 0.846854 31 6 0 -0.899411 10.457759 2.141269 32 1 0 4.042497 11.816338 5.974839 33 1 0 0.795107 12.524416 3.468627 34 1 0 0.904889 7.946717 5.320351 35 1 0 -2.219815 8.956941 4.135777 36 1 0 -2.757762 7.022043 8.945711 37 1 0 -1.011545 6.825698 10.485812 38 1 0 0.658266 5.825591 11.985929 39 1 0 3.170027 4.940500 8.605503 40 1 0 1.475453 5.924313 7.098206 41 1 0 1.961247 8.705599 2.430012 42 1 0 0.485220 10.953986 -0.909458 43 1 0 -1.559164 11.555901 0.432588 44 1 0 -0.946186 11.045178 4.900596 45 1 0 -0.210379 10.061384 6.177545 46 1 0 -0.494464 6.482330 3.614603 47 1 0 -2.270252 6.502745 3.599897 48 1 0 -1.364990 7.426576 2.389906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904066 0.000000 3 F 8.727958 5.419683 0.000000 4 O 4.649236 4.244119 4.789911 0.000000 5 N 5.471765 3.866161 5.515466 2.843442 0.000000 6 N 5.993308 5.175605 6.092838 3.092502 1.352354 7 N 7.660515 5.274963 5.430600 4.464094 2.190559 8 N 2.553187 5.243531 7.421436 2.764567 4.375374 9 N 9.348876 12.642948 13.126532 8.980533 10.104983 10 C 7.268699 5.814384 5.997359 4.048146 2.083765 11 C 6.607242 3.970470 5.091917 3.779834 1.344190 12 C 4.096410 3.020933 5.802466 2.419222 1.447644 13 C 4.035572 2.884024 4.879453 1.404452 2.488582 14 C 2.848903 2.997881 5.891243 2.441303 3.846266 15 C 3.717717 3.809037 5.631752 2.953807 5.045625 16 C 1.733276 4.215119 7.178960 2.944355 4.279869 17 C 1.718019 6.318481 9.539347 4.985439 5.939638 18 C 2.539618 6.326651 8.790706 4.078124 5.342801 19 C 8.191634 11.531822 12.233441 7.951525 9.113828 20 C 3.986087 7.607004 9.482428 4.744890 6.035349 21 C 4.704327 8.679767 10.820211 6.054664 7.004451 22 C 6.078639 9.902022 11.610926 6.935504 7.902921 23 C 6.760641 10.171885 11.196280 6.737316 7.950863 24 C 6.292520 9.279633 9.909638 5.591478 7.111896 25 C 4.975499 7.966991 8.981562 4.463043 6.105572 26 C 5.265175 2.373900 3.622770 2.358795 2.976339 27 C 6.429377 3.622440 2.346912 2.646275 3.596930 28 C 7.599728 4.074827 1.344865 4.030537 4.596260 29 C 7.843489 3.614762 2.351546 4.944187 5.069164 30 C 6.923736 2.342259 3.608190 4.795849 4.647325 31 C 5.599868 1.354631 4.065336 3.685038 3.638188 32 H 8.069196 6.889199 6.623250 4.774474 3.125357 33 H 6.765648 3.344373 4.896775 4.259918 2.133187 34 H 4.127230 4.781760 5.735786 0.974256 3.238444 35 H 2.848818 2.275474 6.230740 3.357448 4.114859 36 H 2.453914 7.229238 10.618205 6.047988 6.864899 37 H 4.432359 8.683824 11.343190 6.555968 7.250876 38 H 6.777356 10.756342 12.650023 7.952333 8.740617 39 H 7.114992 9.724825 9.754350 5.780512 7.443954 40 H 4.914950 7.361396 7.989658 3.627764 5.629917 41 H 6.571685 4.511215 2.587097 2.247709 3.718843 42 H 8.877663 4.500901 2.596492 5.987609 6.031057 43 H 7.363055 2.555090 4.506521 5.765268 5.380801 44 H 4.130888 2.333209 6.146300 3.360541 2.075382 45 H 3.541872 3.867875 6.737317 2.709468 2.045847 46 H 4.208371 4.652259 5.517085 2.615865 5.169970 47 H 3.467295 4.384672 6.609542 3.938385 5.954724 48 H 4.613214 3.474782 4.914449 3.348082 5.237614 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472978 6.431766 0.000000 9 N 9.128764 11.227101 7.624314 0.000000 10 C 1.320052 1.359440 5.759356 9.917140 0.000000 11 C 2.203405 1.321498 5.649806 11.283584 2.088229 12 C 2.438198 3.602022 3.345495 9.962268 3.474992 13 C 3.300599 4.375971 2.955666 9.967448 4.273119 14 C 4.630468 5.868202 2.474339 10.036653 5.726761 15 C 5.748295 6.878667 3.182326 10.375287 6.761135 16 C 4.756864 6.436709 1.302944 8.885055 6.015742 17 C 6.083500 8.071494 2.305141 7.760273 7.401585 18 C 5.280614 7.384528 1.379647 6.862064 6.587653 19 C 8.206504 10.360758 6.482069 1.159855 9.079983 20 C 5.645254 7.872733 2.463316 5.387470 6.876040 21 C 6.530230 8.781305 3.726327 4.831207 7.723093 22 C 7.237623 9.493060 4.871030 3.508697 8.324736 23 C 7.161694 9.377099 5.079542 2.595298 8.154404 24 C 6.362161 8.529193 4.247543 3.509283 7.352598 25 C 5.552899 7.738043 2.868479 4.832041 6.673025 26 C 3.993353 4.276015 4.420669 11.308414 4.589982 27 C 4.333443 4.331920 5.187558 11.482212 4.665371 28 C 5.395276 4.861637 6.538619 12.796731 5.476368 29 C 6.089117 5.319228 7.208929 13.881715 6.153894 30 C 5.852944 5.269893 6.681984 13.747488 6.096691 31 C 4.873540 4.766911 5.351295 12.526109 5.363449 32 H 2.099290 2.151360 6.393299 9.637248 1.080834 33 H 3.231563 2.148729 6.123934 12.219935 3.147817 34 H 3.266152 5.015257 1.926482 8.129344 4.388815 35 H 5.106422 6.101186 3.316522 10.930762 6.141723 36 H 6.955223 8.969320 3.347913 7.718616 8.262446 37 H 6.895624 9.100970 4.065790 5.634872 8.113698 38 H 8.056078 10.295311 5.827857 3.491288 9.113218 39 H 6.623279 8.677374 4.887664 3.492290 7.491621 40 H 5.165107 7.235482 2.525462 5.645565 6.255753 41 H 4.126169 4.411388 4.937808 10.681247 4.472468 42 H 7.025167 6.026010 8.283640 14.884218 6.961600 43 H 6.651992 5.947279 7.440760 14.657194 6.870166 44 H 3.262618 3.968888 4.036973 10.875175 4.124930 45 H 2.522289 4.196035 2.737365 9.113501 3.755942 46 H 5.645016 6.909849 3.002240 9.651636 6.642900 47 H 6.656200 7.875431 3.486573 10.576377 7.732212 48 H 6.074727 6.861072 4.184848 11.331580 6.938856 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345965 1.553555 0.000000 14 C 4.760585 2.549290 1.563840 0.000000 15 C 5.839121 3.921332 2.560260 1.535516 0.000000 16 C 5.442979 2.968023 2.521216 1.506478 2.487523 17 C 7.220670 4.774841 4.810231 3.917146 4.684015 18 C 6.668076 4.355193 4.256245 3.668897 4.359719 19 C 10.329597 8.891779 8.888960 8.909405 9.277217 20 C 7.372036 5.318646 5.261216 4.931407 5.495166 21 C 8.340587 6.338507 6.491880 6.137542 6.787161 22 C 9.211364 7.410086 7.553931 7.334016 7.902605 23 C 9.214824 7.603507 7.587678 7.528120 7.942633 24 C 8.347776 6.779804 6.569719 6.589211 6.879332 25 C 7.383663 5.594621 5.322169 5.229836 5.568232 26 C 3.218317 2.512406 1.526217 2.538097 3.003535 27 C 3.605569 3.567733 2.533145 3.629266 3.682352 28 C 4.237274 4.702507 3.806443 4.778974 4.685028 29 C 4.539694 5.064352 4.351014 5.133805 5.126205 30 C 4.232704 4.383403 3.849071 4.427624 4.658900 31 C 3.575756 3.107889 2.562997 3.125089 3.625094 32 H 3.131873 4.461634 5.200915 6.636303 7.615649 33 H 1.080478 2.854958 3.538769 4.813046 5.838148 34 H 4.374224 2.655156 1.924545 2.488235 3.076051 35 H 4.872960 2.750111 2.166485 1.092115 2.154507 36 H 8.144634 5.732841 5.869251 4.953819 5.683931 37 H 8.578733 6.487788 6.781088 6.303467 7.067111 38 H 10.039007 8.262377 8.510302 8.263403 8.883016 39 H 8.601365 7.243075 6.914452 7.064472 7.216415 40 H 6.851265 5.129180 4.619280 4.608391 4.789560 41 H 3.912420 3.807798 2.725391 3.871176 3.833188 42 H 5.363187 6.108929 5.433868 6.185462 6.094075 43 H 4.887617 5.066480 4.698355 5.102194 5.371933 44 H 2.733837 1.090371 2.190336 2.807994 4.226905 45 H 3.309067 1.090316 2.180518 2.761846 4.198605 46 H 6.023201 4.220464 2.781738 2.169497 1.092031 47 H 6.795350 4.715416 3.510909 2.171545 1.092350 48 H 5.800469 4.242392 2.824843 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734912 6.613675 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716937 3.034783 2.503548 3.719592 1.400245 22 C 5.972917 4.411635 3.775464 2.453552 2.420878 23 C 6.316450 5.202726 4.266777 1.435443 2.792172 24 C 5.538476 4.939341 3.764796 2.453808 2.421005 25 C 4.155860 3.756628 2.486849 3.720129 1.399857 26 C 3.866639 6.243136 5.748636 10.259117 6.749720 27 C 4.882235 7.240980 6.555131 10.498762 7.364320 28 C 6.137909 8.534835 7.909165 11.834641 8.745844 29 C 6.585733 8.991400 8.551432 12.880099 9.539438 30 C 5.874167 8.214068 7.955371 12.694343 9.080013 31 C 4.527760 6.848242 6.598236 11.451560 7.747397 32 H 6.811828 8.020839 7.118496 8.895352 7.198284 33 H 5.697797 7.609141 7.193375 11.234755 8.049619 34 H 2.453236 4.195549 3.175780 7.072214 3.772568 35 H 2.120047 4.267284 4.329109 9.790090 5.699088 36 H 3.489722 1.079778 2.208768 6.611386 2.940052 37 H 4.822888 2.753573 2.729219 4.584752 2.161129 38 H 6.859530 5.077148 4.648624 2.675348 3.403678 39 H 6.179922 5.875682 4.633382 2.675759 3.403976 40 H 3.778630 4.023006 2.686494 4.593628 2.150926 41 H 4.904166 7.143616 6.283713 9.740894 6.905845 42 H 7.650926 10.059210 9.629278 13.898768 10.611343 43 H 6.517747 8.773099 8.654861 13.586052 9.854575 44 H 3.356414 5.095752 4.951311 9.788066 6.059547 45 H 2.579362 3.930746 3.508936 8.030041 4.423310 46 H 2.771823 4.805881 4.202487 8.590639 5.102962 47 H 2.697441 4.501085 4.416734 9.468498 5.611705 48 H 3.440355 5.716497 5.412537 10.249794 6.538549 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.005991 9.042599 8.998324 7.905046 6.702836 27 C 8.679133 9.581448 9.338053 8.132280 7.057064 28 C 10.062332 10.964756 10.698589 9.472676 8.421867 29 C 10.818459 11.820570 11.681279 10.510834 9.378527 30 C 10.293845 11.396494 11.419789 10.343445 9.121523 31 C 8.937338 10.064416 10.147880 9.122162 7.867842 32 H 7.956454 8.390039 8.114313 7.365501 6.877260 33 H 9.046784 10.005098 10.067396 9.182612 8.135196 34 H 5.091931 5.978564 5.818517 4.709432 3.527076 35 H 6.793375 8.061472 8.385743 7.534708 6.162455 36 H 2.942629 4.261970 5.272389 5.281477 4.281284 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395675 3.872704 3.390760 2.142451 1.083569 41 H 8.239348 9.026734 8.651402 7.392886 6.419508 42 H 11.896464 12.887432 12.720140 11.530051 10.419668 43 H 11.021402 12.176223 12.282878 11.252876 9.998216 44 H 6.996860 8.149211 8.469585 7.717665 6.493496 45 H 5.341627 6.429111 6.724704 6.024329 4.851553 46 H 6.461701 7.448852 7.319238 6.159563 4.928079 47 H 6.817036 7.974605 8.117494 7.145001 5.828635 48 H 7.844166 8.946313 8.938173 7.824780 6.542692 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720508 2.394061 1.384308 32 H 5.560159 5.493246 6.270906 7.038384 7.091763 33 H 3.049569 3.542951 3.917758 3.899532 3.446035 34 H 3.196782 3.609134 4.993480 5.876981 5.634950 35 H 2.758419 4.040123 4.998658 5.055696 4.099466 36 H 7.296781 8.316170 9.604989 10.031184 9.209371 37 H 8.304618 9.118466 10.487280 11.129024 10.480082 38 H 10.013917 10.597577 11.981763 12.807444 12.337648 39 H 8.132141 8.174947 9.462301 10.593265 10.567496 40 H 5.898422 6.137860 7.480934 8.486497 8.320512 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908179 3.404864 2.147681 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752550 3.992751 4.928287 4.987532 4.058882 45 H 3.461352 4.469154 5.690070 6.121618 5.430936 46 H 3.332394 3.678436 4.770702 5.476157 5.248324 47 H 4.010199 4.743025 5.666770 5.989986 5.425557 48 H 2.668765 3.205889 3.956701 4.270965 3.875654 31 32 33 34 35 31 C 0.000000 32 H 6.400348 0.000000 33 H 2.984014 4.162694 0.000000 34 H 4.434794 5.024630 4.939258 0.000000 35 H 2.823825 7.125648 4.718233 3.491067 0.000000 36 H 7.845894 8.834867 8.538000 5.235768 5.212359 37 H 9.101420 8.414197 9.218474 5.622400 6.806252 38 H 10.990936 9.136480 10.836854 6.999280 8.928247 39 H 9.422675 7.413416 9.462744 4.996039 8.072215 40 H 7.124839 6.524387 7.562940 2.752530 5.623862 41 H 3.367017 5.155007 4.125769 3.169520 4.522619 42 H 3.386795 7.796886 4.661535 6.930391 6.062986 43 H 2.135598 7.884350 3.962088 6.556523 4.572161 44 H 2.821549 5.160973 2.696438 3.633612 2.562775 45 H 4.113806 4.605204 3.796809 2.539768 3.070252 46 H 4.258959 7.389612 6.179895 2.648055 3.061398 47 H 4.432712 8.586351 6.758267 3.889285 2.512526 48 H 3.076793 7.833433 5.640712 3.743048 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.726909 2.457404 0.000000 39 H 6.291840 4.957326 4.303442 0.000000 40 H 4.747462 4.298084 4.956549 2.472128 0.000000 41 H 8.219352 8.790189 10.065175 7.333062 5.455600 42 H 11.095110 12.212095 13.878811 11.571719 9.507936 43 H 9.719350 11.123939 13.085608 11.529324 9.238730 44 H 5.985848 7.000209 8.945406 8.242368 6.075942 45 H 4.836270 5.447266 7.241120 6.598907 4.561249 46 H 5.816745 6.899188 8.475801 6.380816 4.040723 47 H 5.393057 7.007458 8.908439 7.556014 5.157815 48 H 6.714316 8.125864 9.936819 8.085827 5.700262 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475554 5.984478 4.538687 0.000000 45 H 4.538514 7.176783 6.087473 1.771965 0.000000 46 H 3.518052 6.436040 6.082756 4.762081 4.411236 47 H 4.911902 6.909447 6.005986 4.907002 4.852964 48 H 3.563897 5.172206 4.573852 4.424166 4.756211 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319169 0.0729736 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4783343478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4358782169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 3671 3559. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2708 2643. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000097 0.000001939 0.000001278 2 9 0.000000404 0.000001886 0.000001266 3 9 -0.000001574 -0.000000542 -0.000000690 4 8 -0.000000462 -0.000000242 -0.000000419 5 7 0.000001566 -0.000000536 0.000000011 6 7 0.000001490 -0.000000997 -0.000000215 7 7 0.000002234 -0.000001388 -0.000000491 8 7 -0.000000325 0.000000378 0.000000167 9 7 0.000000003 -0.000003105 -0.000001874 10 6 0.000002041 -0.000001724 -0.000000565 11 6 0.000001773 -0.000000643 0.000000040 12 6 0.000001152 0.000000370 0.000000427 13 6 -0.000000132 0.000000415 0.000000276 14 6 -0.000000556 0.000001237 0.000000574 15 6 -0.000001721 0.000001324 0.000000484 16 6 -0.000000237 0.000001054 0.000000636 17 6 0.000000188 0.000001245 0.000000853 18 6 -0.000000023 0.000000450 0.000000208 19 6 -0.000000310 -0.000002413 -0.000001818 20 6 -0.000000068 -0.000000336 -0.000000239 21 6 0.000000473 -0.000000406 -0.000000122 22 6 0.000000540 -0.000001147 -0.000000586 23 6 0.000000031 -0.000001805 -0.000001047 24 6 -0.000000589 -0.000001698 -0.000001111 25 6 -0.000000590 -0.000000967 -0.000000749 26 6 -0.000000330 0.000000554 0.000000242 27 6 -0.000000933 -0.000000048 -0.000000188 28 6 -0.000001065 0.000000056 -0.000000247 29 6 -0.000000804 0.000000764 0.000000324 30 6 -0.000000316 0.000001380 0.000000788 31 6 -0.000000073 0.000001229 0.000000745 32 1 0.000002267 -0.000002387 -0.000000958 33 1 0.000001777 -0.000000052 0.000000339 34 1 -0.000000436 -0.000000408 -0.000000239 35 1 -0.000000214 0.000001785 0.000001082 36 1 0.000000417 0.000001449 0.000001023 37 1 0.000000897 0.000000106 0.000000283 38 1 0.000000873 -0.000001144 -0.000000546 39 1 -0.000001022 -0.000002192 -0.000001625 40 1 -0.000000995 -0.000000936 -0.000000835 41 1 -0.000001089 -0.000000620 -0.000000614 42 1 -0.000000971 0.000000820 0.000000282 43 1 -0.000000070 0.000001927 0.000001197 44 1 0.000001364 0.000000888 0.000000901 45 1 0.000001243 0.000000240 0.000000417 46 1 -0.000002013 0.000000793 0.000000040 47 1 -0.000002009 0.000001916 0.000000748 48 1 -0.000001904 0.000001529 0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003105 RMS 0.000001077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000414 RMS 0.000000085 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= 9.87D-11 DEPred=-1.03D-11 R=-9.62D+00 Trust test=-9.62D+00 RLast= 4.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00002 0.00263 0.00459 0.00482 0.00831 Eigenvalues --- 0.01002 0.01073 0.01278 0.01490 0.01673 Eigenvalues --- 0.01816 0.01890 0.01985 0.02106 0.02121 Eigenvalues --- 0.02145 0.02160 0.02177 0.02195 0.02211 Eigenvalues --- 0.02213 0.02219 0.02243 0.02243 0.02251 Eigenvalues --- 0.02266 0.02276 0.02309 0.02364 0.02534 Eigenvalues --- 0.02714 0.03150 0.03358 0.04031 0.04292 Eigenvalues --- 0.04710 0.04952 0.05501 0.05556 0.05599 Eigenvalues --- 0.05736 0.06309 0.06579 0.06775 0.07613 Eigenvalues --- 0.07855 0.08436 0.09275 0.09622 0.11160 Eigenvalues --- 0.13448 0.15674 0.15789 0.15943 0.15995 Eigenvalues --- 0.15997 0.15999 0.16002 0.16006 0.16008 Eigenvalues --- 0.16028 0.16105 0.16141 0.17887 0.18851 Eigenvalues --- 0.19273 0.19760 0.20204 0.21467 0.22061 Eigenvalues --- 0.22832 0.22902 0.23296 0.23622 0.24055 Eigenvalues --- 0.24089 0.24639 0.24840 0.24991 0.25063 Eigenvalues --- 0.25208 0.25829 0.25939 0.26349 0.27025 Eigenvalues --- 0.27880 0.28892 0.29376 0.30058 0.30904 Eigenvalues --- 0.32868 0.33408 0.34334 0.34524 0.34576 Eigenvalues --- 0.34708 0.34744 0.35014 0.35212 0.35368 Eigenvalues --- 0.35478 0.35502 0.35567 0.35590 0.35631 Eigenvalues --- 0.35797 0.35930 0.36049 0.36305 0.36672 Eigenvalues --- 0.37758 0.40073 0.40974 0.42072 0.42573 Eigenvalues --- 0.42863 0.43783 0.44828 0.45895 0.46454 Eigenvalues --- 0.46763 0.47004 0.47152 0.47285 0.47716 Eigenvalues --- 0.47994 0.48345 0.50234 0.52034 0.52548 Eigenvalues --- 0.53048 0.53374 0.54413 0.56136 0.59597 Eigenvalues --- 0.64231 0.68344 1.27667 Eigenvalue 1 is 2.25D-05 Eigenvector: D60 D62 D61 D54 D56 1 0.24134 0.23224 0.20708 0.18967 0.18058 D57 D59 D63 D55 D49 1 0.17831 0.16922 0.16712 0.15541 -0.15366 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-5.57457957D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.57851 0.32387 0.04446 0.39529 -0.34213 Iteration 1 RMS(Cart)= 0.00001113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13508 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10964 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02718 0.00000 0.00000 0.00000 0.00000 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02217 0.00000 0.00000 0.00000 0.00000 -0.02217 D106 3.10870 0.00000 0.00000 0.00000 0.00000 3.10870 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00068 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.613634D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992897 7.927638 6.677165 2 9 0 -2.007180 10.812281 2.835666 3 9 0 2.411864 9.469683 -0.000255 4 8 0 1.072984 8.393456 4.471033 5 7 0 1.117285 11.169570 5.084516 6 7 0 2.151594 10.906411 5.915067 7 7 0 2.699958 12.550481 4.462600 8 7 0 -0.511360 7.358188 6.486198 9 7 0 3.789776 4.281988 11.978682 10 6 0 3.071508 11.759040 5.503584 11 6 0 1.464394 12.145045 4.227306 12 6 0 -0.104906 10.396114 5.145250 13 6 0 -0.064506 9.169016 4.193343 14 6 0 -1.365189 8.319388 4.372096 15 6 0 -1.373695 7.104174 3.433484 16 6 0 -1.499351 7.859265 5.800299 17 6 0 -2.209252 7.235658 8.040490 18 6 0 -0.890928 7.007126 7.765303 19 6 0 2.997861 4.744345 11.268499 20 6 0 0.109709 6.429038 8.681392 21 6 0 -0.108375 6.398541 10.064213 22 6 0 0.832842 5.843716 10.916370 23 6 0 2.017534 5.316270 10.389660 24 6 0 2.251307 5.349011 9.010577 25 6 0 1.300632 5.902664 8.167358 26 6 0 0.062362 9.652419 2.751273 27 6 0 1.187885 9.325572 1.997019 28 6 0 1.313112 9.799840 0.701461 29 6 0 0.352738 10.600406 0.105757 30 6 0 -0.775799 10.932644 0.846849 31 6 0 -0.899414 10.457758 2.141265 32 1 0 4.042493 11.816324 5.974869 33 1 0 0.795137 12.524401 3.468613 34 1 0 0.904888 7.946725 5.320356 35 1 0 -2.219818 8.956944 4.135780 36 1 0 -2.757763 7.022034 8.945709 37 1 0 -1.011552 6.825681 10.485812 38 1 0 0.658262 5.825576 11.985927 39 1 0 3.170038 4.940522 8.605502 40 1 0 1.475462 5.924335 7.098206 41 1 0 1.961246 8.705601 2.430010 42 1 0 0.485216 10.953981 -0.909464 43 1 0 -1.559168 11.555897 0.432583 44 1 0 -0.946185 11.045187 4.900583 45 1 0 -0.210393 10.061393 6.177540 46 1 0 -0.494468 6.482333 3.614604 47 1 0 -2.270256 6.502749 3.599900 48 1 0 -1.364996 7.426577 2.389908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904072 0.000000 3 F 8.727960 5.419683 0.000000 4 O 4.649236 4.244119 4.789915 0.000000 5 N 5.471769 3.866169 5.515473 2.843437 0.000000 6 N 5.993302 5.175613 6.092862 3.092503 1.352355 7 N 7.660521 5.274979 5.430598 4.464076 2.190559 8 N 2.553187 5.243531 7.421437 2.764564 4.375366 9 N 9.348876 12.642949 13.126529 8.980530 10.104975 10 C 7.268696 5.814397 5.997378 4.048137 2.083766 11 C 6.607252 3.970485 5.091909 3.779818 1.344189 12 C 4.096417 3.020930 5.802467 2.419221 1.447644 13 C 4.035575 2.884023 4.879454 1.404454 2.488581 14 C 2.848902 2.997880 5.891244 2.441303 3.846265 15 C 3.717711 3.809034 5.631753 2.953810 5.045625 16 C 1.733277 4.215120 7.178961 2.944353 4.279865 17 C 1.718019 6.318486 9.539349 4.985438 5.939638 18 C 2.539618 6.326654 8.790706 4.078121 5.342797 19 C 8.191634 11.531823 12.233439 7.951522 9.113821 20 C 3.986087 7.607006 9.482428 4.744887 6.035343 21 C 4.704328 8.679773 10.820215 6.054664 7.004452 22 C 6.078640 9.902027 11.610929 6.935504 7.902921 23 C 6.760641 10.171886 11.196279 6.737313 7.950857 24 C 6.292520 9.279631 9.909633 5.591471 7.111883 25 C 4.975499 7.966988 8.981557 4.463036 6.105558 26 C 5.265179 2.373900 3.622770 2.358797 2.976345 27 C 6.429380 3.622439 2.346912 2.646278 3.596936 28 C 7.599730 4.074826 1.344866 4.030540 4.596268 29 C 7.843493 3.614762 2.351546 4.944191 5.069174 30 C 6.923740 2.342259 3.608190 4.795851 4.647335 31 C 5.599872 1.354630 4.065336 3.685040 3.638197 32 H 8.069189 6.889212 6.623277 4.774467 3.125358 33 H 6.765666 3.344392 4.896749 4.259900 2.133187 34 H 4.127229 4.781760 5.735790 0.974256 3.238435 35 H 2.848818 2.275474 6.230743 3.357449 4.114860 36 H 2.453915 7.229244 10.618206 6.047987 6.864901 37 H 4.432361 8.683835 11.343197 6.555972 7.250884 38 H 6.777357 10.756350 12.650027 7.952334 8.740620 39 H 7.114992 9.724821 9.754342 5.780503 7.443935 40 H 4.914949 7.361390 7.989650 3.627752 5.629896 41 H 6.571688 4.511215 2.587097 2.247714 3.718846 42 H 8.877666 4.500901 2.596493 5.987613 6.031068 43 H 7.363060 2.555090 4.506521 5.765270 5.380811 44 H 4.130906 2.333204 6.146293 3.360541 2.075383 45 H 3.541873 3.867868 6.737322 2.709472 2.045847 46 H 4.208365 4.652256 5.517086 2.615869 5.169969 47 H 3.467286 4.384669 6.609543 3.938388 5.954724 48 H 4.613209 3.474779 4.914451 3.348087 5.237616 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472963 6.431751 0.000000 9 N 9.128748 11.227073 7.624314 0.000000 10 C 1.320052 1.359440 5.759338 9.917112 0.000000 11 C 2.203405 1.321499 5.649796 11.283567 2.088229 12 C 2.438199 3.602023 3.345496 9.962272 3.474993 13 C 3.300603 4.375965 2.955666 9.967449 4.273119 14 C 4.630465 5.868199 2.474339 10.036653 5.726757 15 C 5.748297 6.878661 3.182327 10.375287 6.761133 16 C 4.756855 6.436702 1.302943 8.885054 6.015732 17 C 6.083488 8.071492 2.305141 7.760274 7.401575 18 C 5.280600 7.384517 1.379647 6.862064 6.587637 19 C 8.206489 10.360732 6.482068 1.159855 9.079957 20 C 5.645238 7.872716 2.463316 5.387470 6.876019 21 C 6.530220 8.781297 3.726327 4.831207 7.723079 22 C 7.237612 9.493049 4.871030 3.508697 8.324718 23 C 7.161678 9.377076 5.079542 2.595298 8.154378 24 C 6.362140 8.529160 4.247542 3.509283 7.352565 25 C 5.552877 7.738012 2.868478 4.832040 6.672993 26 C 3.993367 4.276016 4.420669 11.308414 4.589992 27 C 4.333462 4.331916 5.187558 11.482211 4.665384 28 C 5.395298 4.861639 6.538619 12.796729 5.476387 29 C 6.089139 5.319240 7.208930 13.881714 6.153916 30 C 5.852962 5.269909 6.681985 13.747488 6.096711 31 C 4.873553 4.766924 5.351295 12.526109 5.363464 32 H 2.099290 2.151359 6.393279 9.637212 1.080835 33 H 3.231564 2.148728 6.123929 12.219923 3.147817 34 H 3.266144 5.015236 1.926479 8.129341 4.388799 35 H 5.106421 6.101190 3.316522 10.930762 6.141723 36 H 6.955211 8.969321 3.347913 7.718616 8.262436 37 H 6.895618 9.100973 4.065792 5.634872 8.113692 38 H 8.056070 10.295306 5.827858 3.491289 9.113205 39 H 6.623254 8.677332 4.887663 3.492290 7.491581 40 H 5.165081 7.235442 2.525460 5.645564 6.255715 41 H 4.126188 4.411374 4.937809 10.681246 4.472475 42 H 7.025191 6.026024 8.283641 14.884217 6.961624 43 H 6.652009 5.947301 7.440760 14.657195 6.870188 44 H 3.262617 3.968891 4.036980 10.875186 4.124931 45 H 2.522287 4.196036 2.737365 9.113513 3.755941 46 H 5.645020 6.909839 3.002242 9.651635 6.642896 47 H 6.656200 7.875426 3.486575 10.576377 7.732209 48 H 6.074734 6.861071 4.184849 11.331580 6.938860 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345959 1.553554 0.000000 14 C 4.760583 2.549288 1.563840 0.000000 15 C 5.839116 3.921331 2.560260 1.535516 0.000000 16 C 5.442977 2.968024 2.521217 1.506478 2.487522 17 C 7.220674 4.774848 4.810234 3.917146 4.684011 18 C 6.668071 4.355198 4.256247 3.668897 4.359718 19 C 10.329583 8.891785 8.888962 8.909405 9.277217 20 C 7.372027 5.318651 5.261218 4.931407 5.495165 21 C 8.340588 6.338518 6.491886 6.137543 6.787159 22 C 9.211362 7.410096 7.553936 7.334018 7.902604 23 C 9.214810 7.603512 7.587680 7.528120 7.942633 24 C 8.347754 6.779804 6.569717 6.589210 6.879332 25 C 7.383641 5.594620 5.322167 5.229835 5.568233 26 C 3.218315 2.512406 1.526217 2.538098 3.003535 27 C 3.605560 3.567734 2.533146 3.629267 3.682353 28 C 4.237270 4.702507 3.806443 4.778974 4.685028 29 C 4.539698 5.064353 4.351015 5.133807 5.126205 30 C 4.232715 4.383402 3.849071 4.427624 4.658899 31 C 3.575765 3.107888 2.562997 3.125089 3.625092 32 H 3.131873 4.461634 5.200915 6.636299 7.615648 33 H 1.080477 2.854959 3.538761 4.813047 5.838143 34 H 4.374208 2.655155 1.924546 2.488236 3.076055 35 H 4.872965 2.750108 2.166485 1.092115 2.154507 36 H 8.144641 5.732849 5.869255 4.953819 5.683927 37 H 8.578743 6.487804 6.781097 6.303470 7.067109 38 H 10.039010 8.262390 8.510308 8.263405 8.883014 39 H 8.601335 7.243071 6.914447 7.064470 7.216417 40 H 6.851235 5.129172 4.619273 4.608389 4.789562 41 H 3.912405 3.807800 2.725393 3.871179 3.833191 42 H 5.363192 6.108929 5.433869 6.185463 6.094075 43 H 4.887632 5.066478 4.698354 5.102194 5.371931 44 H 2.733840 1.090371 2.190334 2.807996 4.226905 45 H 3.309068 1.090316 2.180518 2.761841 4.198602 46 H 6.023193 4.220464 2.781739 2.169498 1.092031 47 H 6.795348 4.715415 3.510909 2.171545 1.092350 48 H 5.800467 4.242392 2.824844 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734911 6.613676 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716937 3.034783 2.503548 3.719592 1.400245 22 C 5.972918 4.411635 3.775464 2.453552 2.420878 23 C 6.316449 5.202727 4.266777 1.435443 2.792172 24 C 5.538474 4.939342 3.764796 2.453808 2.421005 25 C 4.155859 3.756629 2.486849 3.720129 1.399857 26 C 3.866640 6.243139 5.748638 10.259117 6.749721 27 C 4.882236 7.240982 6.555132 10.498762 7.364320 28 C 6.137909 8.534836 7.909166 11.834640 8.745844 29 C 6.585735 8.991403 8.551434 12.880099 9.539439 30 C 5.874168 8.214072 7.955373 12.694343 9.080014 31 C 4.527761 6.848245 6.598238 11.451561 7.747398 32 H 6.811815 8.020824 7.118475 8.895317 7.198257 33 H 5.697800 7.609154 7.193378 11.234745 8.049616 34 H 2.453234 4.195547 3.175778 7.072212 3.772565 35 H 2.120047 4.267283 4.329109 9.790090 5.699088 36 H 3.489722 1.079778 2.208768 6.611386 2.940052 37 H 4.822890 2.753573 2.729220 4.584751 2.161129 38 H 6.859531 5.077148 4.648624 2.675348 3.403678 39 H 6.179920 5.875683 4.633382 2.675759 3.403976 40 H 3.778628 4.023007 2.686494 4.593628 2.150926 41 H 4.904168 7.143618 6.283714 9.740894 6.905845 42 H 7.650927 10.059213 9.629279 13.898768 10.611344 43 H 6.517748 8.773102 8.654863 13.586053 9.854577 44 H 3.356423 5.095769 4.951324 9.788077 6.059559 45 H 2.579358 3.930751 3.508941 8.030053 4.423318 46 H 2.771822 4.805877 4.202486 8.590639 5.102961 47 H 2.697440 4.501079 4.416732 9.468498 5.611704 48 H 3.440354 5.716494 5.412537 10.249794 6.538548 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386121 0.000000 26 C 8.005996 9.042603 8.998324 7.905042 6.702832 27 C 8.679137 9.581451 9.338053 8.132275 7.057060 28 C 10.062335 10.964759 10.698589 9.472671 8.421862 29 C 10.818464 11.820574 11.681280 10.510830 9.378524 30 C 10.293851 11.396499 11.419790 10.343442 9.121520 31 C 8.937343 10.064421 10.147881 9.122160 7.867839 32 H 7.956432 8.390014 8.114280 7.365461 6.877223 33 H 9.046792 10.005102 10.067387 9.182593 8.135179 34 H 5.091931 5.978563 5.818515 4.709427 3.527070 35 H 6.793376 8.061472 8.385743 7.534707 6.162453 36 H 2.942627 4.261969 5.272389 5.281477 4.281284 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083863 2.157564 3.408462 3.872990 39 H 3.873196 3.408571 2.157005 1.083981 2.147641 40 H 3.395675 3.872704 3.390760 2.142451 1.083569 41 H 8.239352 9.026738 8.651402 7.392882 6.419504 42 H 11.896469 12.887436 12.720140 11.530047 10.419665 43 H 11.021408 12.176228 12.282879 11.252873 9.998212 44 H 6.996880 8.149229 8.469597 7.717670 6.493501 45 H 5.341641 6.429125 6.724716 6.024335 4.851557 46 H 6.461699 7.448851 7.319237 6.159564 4.928080 47 H 6.817033 7.974602 8.117494 7.145003 5.828638 48 H 7.844165 8.946312 8.938173 7.824781 6.542692 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380742 1.390394 0.000000 31 C 1.394881 2.378964 2.720508 2.394061 1.384309 32 H 5.560171 5.493262 6.270930 7.038411 7.091786 33 H 3.049559 3.542929 3.917736 3.899522 3.446038 34 H 3.196784 3.609137 4.993483 5.876984 5.634952 35 H 2.758422 4.040127 4.998661 5.055700 4.099469 36 H 7.296785 8.316172 9.604991 10.031188 9.209375 37 H 8.304627 9.118474 10.487287 11.129033 10.480092 38 H 10.013923 10.597582 11.981768 12.807450 12.337655 39 H 8.132135 8.174939 9.462294 10.593259 10.567490 40 H 5.898414 6.137852 7.480925 8.486489 8.320505 41 H 2.146028 1.081634 2.146000 3.402901 3.867498 42 H 3.908179 3.404865 2.147681 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752545 3.992745 4.928280 4.987524 4.058874 45 H 3.461352 4.469158 5.690072 6.121618 5.430933 46 H 3.332394 3.678437 4.770702 5.476157 5.248322 47 H 4.010199 4.743026 5.666770 5.989986 5.425556 48 H 2.668765 3.205892 3.956702 4.270966 3.875653 31 32 33 34 35 31 C 0.000000 32 H 6.400365 0.000000 33 H 2.984019 4.162693 0.000000 34 H 4.434795 5.024614 4.939242 0.000000 35 H 2.823827 7.125647 4.718242 3.491067 0.000000 36 H 7.845898 8.834851 8.538016 5.235766 5.212359 37 H 9.101429 8.414184 9.218493 5.622402 6.806254 38 H 10.990943 9.136460 10.836864 6.999281 8.928248 39 H 9.422669 7.413370 9.462716 4.996033 8.072213 40 H 7.124832 6.524345 7.562913 2.752521 5.623859 41 H 3.367017 5.155019 4.125741 3.169524 4.522623 42 H 3.386795 7.796916 4.661526 6.930394 6.062990 43 H 2.135598 7.884375 3.962099 6.556525 4.572163 44 H 2.821542 5.160974 2.696445 3.633613 2.562777 45 H 4.113803 4.605203 3.796812 2.539771 3.070242 46 H 4.258957 7.389610 6.179885 2.648062 3.061398 47 H 4.432710 8.586347 6.758266 3.889289 2.512525 48 H 3.076792 7.833439 5.640708 3.743054 2.474028 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.726908 2.457403 0.000000 39 H 6.291841 4.957326 4.303442 0.000000 40 H 4.747463 4.298084 4.956549 2.472128 0.000000 41 H 8.219354 8.790197 10.065180 7.333055 5.455592 42 H 11.095114 12.212104 13.878817 11.571712 9.507929 43 H 9.719355 11.123948 13.085615 11.529318 9.238723 44 H 5.985868 7.000234 8.945428 8.242369 6.075940 45 H 4.836275 5.447283 7.241136 6.598911 4.561248 46 H 5.816740 6.899185 8.475798 6.380819 4.040726 47 H 5.393050 7.007453 8.908435 7.556017 5.157820 48 H 6.714312 8.125863 9.936818 8.085828 5.700264 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475550 5.984469 4.538678 0.000000 45 H 4.538521 7.176783 6.087468 1.771965 0.000000 46 H 3.518055 6.436040 6.082754 4.762083 4.411237 47 H 4.911905 6.909447 6.005984 4.907003 4.852959 48 H 3.563901 5.172206 4.573850 4.424164 4.756209 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319168 0.0729736 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4782716158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4358154929 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3541 3397. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3102 1624. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000317 0.000002050 0.000001313 2 9 0.000000164 0.000001946 0.000001328 3 9 -0.000001973 -0.000000397 -0.000000406 4 8 -0.000000877 0.000000351 -0.000001265 5 7 0.000001383 -0.000000875 0.000000541 6 7 0.000001283 -0.000001393 -0.000000776 7 7 0.000001830 -0.000001121 0.000000045 8 7 -0.000000010 0.000000173 0.000000311 9 7 -0.000000090 -0.000003189 -0.000001903 10 6 0.000002189 -0.000001650 -0.000000954 11 6 0.000002336 -0.000000343 -0.000000311 12 6 0.000001435 0.000000993 0.000000604 13 6 0.000000447 -0.000000374 0.000000634 14 6 -0.000000509 0.000001184 0.000000497 15 6 -0.000001653 0.000001054 0.000000373 16 6 -0.000000892 0.000001173 0.000000446 17 6 0.000000413 0.000001125 0.000000839 18 6 -0.000000143 0.000000480 0.000000398 19 6 -0.000000071 -0.000002362 -0.000001671 20 6 -0.000000003 -0.000000357 -0.000000250 21 6 0.000000611 -0.000000379 -0.000000114 22 6 0.000000328 -0.000001018 -0.000000602 23 6 0.000000039 -0.000001864 -0.000001111 24 6 -0.000000612 -0.000001739 -0.000001244 25 6 -0.000000766 -0.000000965 -0.000000660 26 6 -0.000000274 0.000000517 0.000000267 27 6 -0.000001232 -0.000000020 0.000000161 28 6 -0.000000405 -0.000000051 -0.000000928 29 6 -0.000000896 0.000000712 0.000000624 30 6 -0.000000483 0.000001377 0.000000873 31 6 0.000000230 0.000001221 0.000000556 32 1 0.000002206 -0.000002462 -0.000000943 33 1 0.000001645 -0.000000097 0.000000381 34 1 -0.000000570 -0.000000481 -0.000000083 35 1 -0.000000151 0.000001820 0.000001048 36 1 0.000000343 0.000001466 0.000000963 37 1 0.000000886 0.000000193 0.000000260 38 1 0.000000913 -0.000001133 -0.000000531 39 1 -0.000001034 -0.000002236 -0.000001593 40 1 -0.000000993 -0.000000949 -0.000000861 41 1 -0.000001024 -0.000000693 -0.000000520 42 1 -0.000000905 0.000000796 0.000000208 43 1 -0.000000048 0.000001895 0.000001186 44 1 0.000001340 0.000000938 0.000000995 45 1 0.000001231 0.000000188 0.000000469 46 1 -0.000002059 0.000000907 0.000000074 47 1 -0.000001994 0.000001947 0.000000778 48 1 -0.000001902 0.000001643 0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003189 RMS 0.000001105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000887 RMS 0.000000146 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= 3.41D-11 DEPred=-1.61D-11 R=-2.11D+00 Trust test=-2.11D+00 RLast= 4.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00004 0.00298 0.00333 0.00526 0.00726 Eigenvalues --- 0.00883 0.01118 0.01351 0.01607 0.01786 Eigenvalues --- 0.01882 0.01936 0.02000 0.02097 0.02145 Eigenvalues --- 0.02151 0.02170 0.02175 0.02205 0.02213 Eigenvalues --- 0.02220 0.02226 0.02238 0.02244 0.02261 Eigenvalues --- 0.02274 0.02302 0.02327 0.02412 0.02483 Eigenvalues --- 0.02802 0.02864 0.03587 0.04141 0.04389 Eigenvalues --- 0.04779 0.04990 0.05303 0.05572 0.05611 Eigenvalues --- 0.05805 0.06409 0.06527 0.06735 0.07261 Eigenvalues --- 0.07876 0.08041 0.08435 0.09511 0.10725 Eigenvalues --- 0.13580 0.15562 0.15825 0.15977 0.15992 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16019 0.16100 0.16305 0.17041 0.18429 Eigenvalues --- 0.19436 0.20143 0.21423 0.22033 0.22161 Eigenvalues --- 0.22906 0.23074 0.23503 0.23617 0.24010 Eigenvalues --- 0.24368 0.24753 0.24869 0.24981 0.25084 Eigenvalues --- 0.25566 0.25876 0.25920 0.26705 0.27534 Eigenvalues --- 0.28194 0.28652 0.29420 0.30026 0.30414 Eigenvalues --- 0.31356 0.32749 0.34209 0.34522 0.34623 Eigenvalues --- 0.34657 0.34781 0.34902 0.35096 0.35311 Eigenvalues --- 0.35437 0.35505 0.35515 0.35570 0.35618 Eigenvalues --- 0.35719 0.35898 0.35945 0.36118 0.36534 Eigenvalues --- 0.38594 0.40144 0.41205 0.42251 0.42629 Eigenvalues --- 0.43134 0.43656 0.45383 0.45855 0.46643 Eigenvalues --- 0.46809 0.47106 0.47165 0.47589 0.47795 Eigenvalues --- 0.48289 0.48401 0.49424 0.50965 0.52397 Eigenvalues --- 0.53179 0.53577 0.53760 0.55943 0.59735 Eigenvalues --- 0.63707 0.67754 1.27523 Eigenvalue 1 is 4.08D-05 Eigenvector: D18 D19 D13 D12 D17 1 -0.29785 -0.27431 0.25621 0.23155 -0.22157 D9 D62 D60 D59 D61 1 -0.21457 -0.17748 -0.15883 -0.14036 -0.14032 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.22622992D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.23984 0.19299 0.23389 0.19279 0.14049 Iteration 1 RMS(Cart)= 0.00000772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -1.06627 D52 -2.13107 0.00000 0.00000 0.00000 0.00000 -2.13107 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00701 0.00000 0.00000 0.00000 0.00000 1.00701 D55 3.10349 0.00000 0.00000 0.00000 0.00000 3.10349 D56 -1.08917 0.00000 0.00000 0.00000 0.00000 -1.08917 D57 -1.13158 0.00000 0.00000 0.00000 0.00000 -1.13158 D58 0.96490 0.00000 0.00000 0.00000 0.00000 0.96490 D59 3.05543 0.00000 0.00000 0.00000 0.00000 3.05543 D60 3.08497 0.00000 0.00000 0.00000 0.00000 3.08497 D61 -1.10173 0.00000 0.00000 0.00000 0.00000 -1.10173 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36966 0.00000 -0.00001 0.00000 -0.00001 2.36965 D64 -0.78750 0.00000 0.00000 0.00000 0.00000 -0.78751 D65 -1.76460 0.00000 -0.00001 0.00000 -0.00001 -1.76461 D66 1.36142 0.00000 0.00000 0.00000 -0.00001 1.36142 D67 0.30963 0.00000 -0.00001 0.00000 -0.00001 0.30962 D68 -2.84753 0.00000 0.00000 0.00000 0.00000 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13765 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10443 0.00000 0.00000 0.00000 0.00000 3.10443 D72 -0.02645 0.00000 0.00000 0.00000 0.00000 -0.02645 D73 2.83197 0.00000 0.00000 0.00000 0.00000 2.83197 D74 -0.30741 0.00000 0.00000 0.00000 0.00000 -0.30742 D75 -0.32082 0.00000 0.00000 0.00000 0.00000 -0.32082 D76 2.82298 0.00000 0.00000 0.00000 0.00000 2.82298 D77 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D78 -0.02757 0.00000 0.00000 0.00000 0.00000 -0.02757 D79 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D80 3.11183 0.00000 0.00000 0.00000 0.00000 3.11182 D81 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D82 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D83 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D84 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14054 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D87 -3.11601 0.00000 0.00000 0.00000 0.00000 -3.11601 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13509 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10964 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02718 0.00000 0.00000 0.00000 0.00000 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02217 0.00000 0.00000 0.00000 0.00000 -0.02217 D106 3.10870 0.00000 0.00000 0.00000 0.00000 3.10870 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.597988D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992895 7.927644 6.677166 2 9 0 -2.007178 10.812283 2.835671 3 9 0 2.411861 9.469686 -0.000257 4 8 0 1.072984 8.393449 4.471027 5 7 0 1.117287 11.169564 5.084514 6 7 0 2.151599 10.906405 5.915061 7 7 0 2.699948 12.550492 4.462606 8 7 0 -0.511362 7.358181 6.486194 9 7 0 3.789772 4.281990 11.978685 10 6 0 3.071506 11.759044 5.503583 11 6 0 1.464388 12.145048 4.227310 12 6 0 -0.104902 10.396107 5.145253 13 6 0 -0.064505 9.169011 4.193342 14 6 0 -1.365188 8.319382 4.372093 15 6 0 -1.373690 7.104169 3.433480 16 6 0 -1.499352 7.859261 5.800296 17 6 0 -2.209251 7.235664 8.040492 18 6 0 -0.890928 7.007125 7.765302 19 6 0 2.997859 4.744348 11.268500 20 6 0 0.109708 6.429038 8.681391 21 6 0 -0.108372 6.398551 10.064214 22 6 0 0.832844 5.843727 10.916371 23 6 0 2.017533 5.316272 10.389660 24 6 0 2.251302 5.349003 9.010577 25 6 0 1.300627 5.902655 8.167357 26 6 0 0.062362 9.652419 2.751274 27 6 0 1.187884 9.325571 1.997018 28 6 0 1.313112 9.799842 0.701461 29 6 0 0.352738 10.600412 0.105760 30 6 0 -0.775798 10.932650 0.846854 31 6 0 -0.899413 10.457760 2.141268 32 1 0 4.042492 11.816331 5.974867 33 1 0 0.795127 12.524403 3.468621 34 1 0 0.904888 7.946716 5.320348 35 1 0 -2.219818 8.956937 4.135774 36 1 0 -2.757761 7.022046 8.945712 37 1 0 -1.011545 6.825698 10.485811 38 1 0 0.658267 5.825594 11.985928 39 1 0 3.170030 4.940508 8.605501 40 1 0 1.475454 5.924319 7.098204 41 1 0 1.961243 8.705597 2.430007 42 1 0 0.485216 10.953991 -0.909459 43 1 0 -1.559166 11.555906 0.432590 44 1 0 -0.946184 11.045179 4.900592 45 1 0 -0.210384 10.061383 6.177543 46 1 0 -0.494462 6.482329 3.614602 47 1 0 -2.270250 6.502742 3.599894 48 1 0 -1.364988 7.426573 2.389904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904066 0.000000 3 F 8.727959 5.419683 0.000000 4 O 4.649236 4.244119 4.789912 0.000000 5 N 5.471763 3.866165 5.515469 2.843438 0.000000 6 N 5.993300 5.175609 6.092855 3.092506 1.352354 7 N 7.660513 5.274972 5.430608 4.464088 2.190558 8 N 2.553187 5.243530 7.421438 2.764568 4.375369 9 N 9.348875 12.642945 13.126533 8.980532 10.104971 10 C 7.268693 5.814392 5.997378 4.048147 2.083765 11 C 6.607243 3.970478 5.091914 3.779826 1.344190 12 C 4.096409 3.020931 5.802467 2.419222 1.447644 13 C 4.035572 2.884024 4.879454 1.404452 2.488581 14 C 2.848904 2.997882 5.891243 2.441303 3.846266 15 C 3.717720 3.809041 5.631750 2.953804 5.045624 16 C 1.733276 4.215119 7.178961 2.944356 4.279866 17 C 1.718019 6.318480 9.539348 4.985440 5.939632 18 C 2.539618 6.326650 8.790707 4.078124 5.342794 19 C 8.191634 11.531819 12.233442 7.951524 9.113816 20 C 3.986087 7.607003 9.482429 4.744890 6.035340 21 C 4.704327 8.679765 10.820213 6.054664 7.004443 22 C 6.078639 9.902020 11.610928 6.935504 7.902911 23 C 6.760641 10.171882 11.196281 6.737315 7.950852 24 C 6.292520 9.279630 9.909638 5.591475 7.111883 25 C 4.975499 7.966988 8.981563 4.463041 6.105560 26 C 5.265176 2.373900 3.622769 2.358795 2.976341 27 C 6.429378 3.622440 2.346912 2.646275 3.596933 28 C 7.599729 4.074827 1.344865 4.030537 4.596264 29 C 7.843490 3.614762 2.351546 4.944188 5.069168 30 C 6.923736 2.342259 3.608190 4.795849 4.647329 31 C 5.599868 1.354631 4.065336 3.685038 3.638192 32 H 8.069187 6.889207 6.623277 4.774477 3.125357 33 H 6.765654 3.344382 4.896758 4.259906 2.133187 34 H 4.127230 4.781760 5.735786 0.974256 3.238438 35 H 2.848819 2.275476 6.230739 3.357448 4.114863 36 H 2.453915 7.229238 10.618206 6.047989 6.864894 37 H 4.432360 8.683824 11.343192 6.555970 7.250870 38 H 6.777356 10.756341 12.650025 7.952333 8.740608 39 H 7.114992 9.724822 9.754350 5.780509 7.443940 40 H 4.914949 7.361393 7.989658 3.627761 5.629905 41 H 6.571686 4.511214 2.587097 2.247710 3.718844 42 H 8.877664 4.500901 2.596492 5.987610 6.031061 43 H 7.363056 2.555090 4.506521 5.765268 5.380805 44 H 4.130891 2.333205 6.146297 3.360541 2.075383 45 H 3.541869 3.867871 6.737320 2.709471 2.045847 46 H 4.208373 4.652262 5.517085 2.615861 5.169966 47 H 3.467300 4.384676 6.609539 3.938383 5.954724 48 H 4.613217 3.474788 4.914445 3.348079 5.237614 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472970 6.431759 0.000000 9 N 9.128747 11.227078 7.624313 0.000000 10 C 1.320052 1.359440 5.759347 9.917116 0.000000 11 C 2.203405 1.321498 5.649800 11.283567 2.088229 12 C 2.438198 3.602023 3.345494 9.962264 3.474992 13 C 3.300602 4.375971 2.955665 9.967446 4.273122 14 C 4.630468 5.868204 2.474339 10.036652 5.726762 15 C 5.748296 6.878667 3.182326 10.375286 6.761136 16 C 4.756859 6.436706 1.302944 8.885054 6.015738 17 C 6.083487 8.071487 2.305141 7.760273 7.401572 18 C 5.280601 7.384518 1.379647 6.862063 6.587640 19 C 8.206487 10.360735 6.482068 1.159855 9.079959 20 C 5.645239 7.872718 2.463316 5.387470 6.876022 21 C 6.530214 8.781290 3.726327 4.831206 7.723074 22 C 7.237606 9.493042 4.871029 3.508697 8.324714 23 C 7.161676 9.377078 5.079542 2.595298 8.154380 24 C 6.362144 8.529171 4.247542 3.509284 7.352575 25 C 5.552883 7.738024 2.868479 4.832041 6.673006 26 C 3.993363 4.276020 4.420670 11.308413 4.589992 27 C 4.333456 4.331925 5.187559 11.482213 4.665386 28 C 5.395291 4.861646 6.538621 12.796731 5.476386 29 C 6.089130 5.319240 7.208931 13.881715 6.153911 30 C 5.852954 5.269904 6.681985 13.747486 6.096705 31 C 4.873548 4.766921 5.351295 12.526107 5.363460 32 H 2.099290 2.151359 6.393289 9.637219 1.080834 33 H 3.231564 2.148728 6.123930 12.219921 3.147817 34 H 3.266150 5.015248 1.926482 8.129343 4.388811 35 H 5.106425 6.101193 3.316522 10.930762 6.141728 36 H 6.955208 8.969312 3.347913 7.718615 8.262431 37 H 6.895608 9.100958 4.065791 5.634871 8.113681 38 H 8.056061 10.295294 5.827858 3.491288 9.113196 39 H 6.623262 8.677350 4.887663 3.492291 7.491598 40 H 5.165093 7.235463 2.525461 5.645565 6.255735 41 H 4.126183 4.411389 4.937810 10.681248 4.472481 42 H 7.025181 6.026022 8.283641 14.884218 6.961618 43 H 6.652001 5.947292 7.440760 14.657192 6.870179 44 H 3.262617 3.968889 4.036974 10.875174 4.124929 45 H 2.522286 4.196034 2.737363 9.113500 3.755939 46 H 5.645015 6.909845 3.002239 9.651633 6.642898 47 H 6.656200 7.875432 3.486573 10.576377 7.732213 48 H 6.074730 6.861075 4.184847 11.331578 6.938861 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345963 1.553554 0.000000 14 C 4.760586 2.549291 1.563840 0.000000 15 C 5.839119 3.921332 2.560259 1.535516 0.000000 16 C 5.442978 2.968023 2.521217 1.506478 2.487524 17 C 7.220666 4.774839 4.810231 3.917146 4.684017 18 C 6.668069 4.355191 4.256245 3.668897 4.359720 19 C 10.329581 8.891775 8.888958 8.909404 9.277216 20 C 7.372026 5.318643 5.261215 4.931407 5.495166 21 C 8.340578 6.338505 6.491880 6.137542 6.787161 22 C 9.211353 7.410084 7.553931 7.334016 7.902605 23 C 9.214809 7.603503 7.587676 7.528119 7.942632 24 C 8.347760 6.779800 6.569716 6.589210 6.879330 25 C 7.383648 5.594617 5.322167 5.229835 5.568231 26 C 3.218317 2.512406 1.526218 2.538098 3.003536 27 C 3.605566 3.567734 2.533146 3.629266 3.682351 28 C 4.237274 4.702508 3.806443 4.778974 4.685028 29 C 4.539696 5.064352 4.351015 5.133806 5.126206 30 C 4.232710 4.383402 3.849071 4.427625 4.658903 31 C 3.575761 3.107889 2.562997 3.125090 3.625097 32 H 3.131873 4.461634 5.200919 6.636305 7.615651 33 H 1.080477 2.854959 3.538764 4.813047 5.838145 34 H 4.374216 2.655156 1.924544 2.488235 3.076048 35 H 4.872967 2.750114 2.166486 1.092115 2.154507 36 H 8.144631 5.732839 5.869251 4.953820 5.683934 37 H 8.578727 6.487787 6.781089 6.303468 7.067112 38 H 10.038998 8.262376 8.510301 8.263403 8.883016 39 H 8.601346 7.243070 6.914449 7.064470 7.216413 40 H 6.851250 5.129175 4.619277 4.608390 4.789558 41 H 3.912414 3.807800 2.725391 3.871176 3.833185 42 H 5.363189 6.108929 5.433869 6.185463 6.094077 43 H 4.887624 5.066479 4.698354 5.102195 5.371936 44 H 2.733840 1.090371 2.190335 2.807996 4.226906 45 H 3.309067 1.090316 2.180519 2.761845 4.198604 46 H 6.023196 4.220462 2.781737 2.169497 1.092031 47 H 6.795351 4.715417 3.510909 2.171546 1.092350 48 H 5.800469 4.242393 2.824842 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734911 6.613675 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716937 3.034782 2.503548 3.719592 1.400245 22 C 5.972917 4.411634 3.775464 2.453552 2.420878 23 C 6.316449 5.202726 4.266777 1.435443 2.792172 24 C 5.538475 4.939341 3.764796 2.453808 2.421005 25 C 4.155860 3.756628 2.486849 3.720129 1.399857 26 C 3.866640 6.243137 5.748636 10.259116 6.749720 27 C 4.882236 7.240981 6.555131 10.498762 7.364320 28 C 6.137909 8.534836 7.909166 11.834641 8.745844 29 C 6.585734 8.991401 8.551432 12.880098 9.539438 30 C 5.874168 8.214068 7.955371 12.694341 9.080012 31 C 4.527760 6.848242 6.598235 11.451558 7.747396 32 H 6.811822 8.020823 7.118480 8.895322 7.198263 33 H 5.697798 7.609143 7.193372 11.234741 8.049612 34 H 2.453236 4.195550 3.175781 7.072213 3.772568 35 H 2.120047 4.267284 4.329109 9.790089 5.699088 36 H 3.489723 1.079778 2.208768 6.611385 2.940052 37 H 4.822889 2.753572 2.729219 4.584751 2.161130 38 H 6.859531 5.077148 4.648624 2.675348 3.403678 39 H 6.179921 5.875683 4.633382 2.675759 3.403976 40 H 3.778629 4.023007 2.686494 4.593628 2.150926 41 H 4.904167 7.143617 6.283714 9.740894 6.905846 42 H 7.650927 10.059211 9.629278 13.898767 10.611344 43 H 6.517747 8.773099 8.654860 13.586050 9.854574 44 H 3.356417 5.095754 4.951312 9.788064 6.059547 45 H 2.579360 3.930742 3.508933 8.030040 4.423307 46 H 2.771823 4.805883 4.202487 8.590636 5.102961 47 H 2.697443 4.501089 4.416736 9.468498 5.611707 48 H 3.440355 5.716499 5.412538 10.249792 6.538548 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789153 2.407577 1.386121 0.000000 26 C 8.005991 9.042599 8.998322 7.905044 6.702834 27 C 8.679134 9.581448 9.338053 8.132279 7.057064 28 C 10.062333 10.964757 10.698589 9.472675 8.421866 29 C 10.818459 11.820570 11.681279 10.510833 9.378527 30 C 10.293845 11.396493 11.419788 10.343444 9.121522 31 C 8.937337 10.064415 10.147879 9.122160 7.867840 32 H 7.956430 8.390012 8.114285 7.365475 6.877238 33 H 9.046780 10.005091 10.067384 9.182597 8.135183 34 H 5.091932 5.978564 5.818516 4.709430 3.527074 35 H 6.793375 8.061472 8.385742 7.534707 6.162454 36 H 2.942627 4.261969 5.272388 5.281477 4.281284 37 H 1.084400 2.133407 3.385694 3.873386 3.401968 38 H 2.146858 1.083863 2.157564 3.408462 3.872990 39 H 3.873197 3.408572 2.157005 1.083982 2.147641 40 H 3.395675 3.872704 3.390760 2.142451 1.083569 41 H 8.239349 9.026736 8.651402 7.392885 6.419508 42 H 11.896465 12.887432 12.720140 11.530050 10.419668 43 H 11.021401 12.176221 12.282876 11.252874 9.998214 44 H 6.996862 8.149211 8.469584 7.717662 6.493494 45 H 5.341625 6.429109 6.724703 6.024326 4.851550 46 H 6.461700 7.448851 7.319235 6.159561 4.928077 47 H 6.817038 7.974606 8.117495 7.145001 5.828635 48 H 7.844166 8.946312 8.938171 7.824778 6.542690 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720508 2.394061 1.384308 32 H 5.560171 5.493264 6.270929 7.038406 7.091779 33 H 3.049562 3.542936 3.917743 3.899523 3.446033 34 H 3.196782 3.609135 4.993480 5.876981 5.634950 35 H 2.758420 4.040123 4.998658 5.055697 4.099467 36 H 7.296782 8.316171 9.604990 10.031185 9.209371 37 H 8.304619 9.118468 10.487282 11.129025 10.480083 38 H 10.013917 10.597578 11.981764 12.807444 12.337647 39 H 8.132139 8.174945 9.462300 10.593264 10.567494 40 H 5.898420 6.137859 7.480933 8.486496 8.320511 41 H 2.146028 1.081634 2.146001 3.402902 3.867498 42 H 3.908179 3.404864 2.147681 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752547 3.992748 4.928284 4.987527 4.058878 45 H 3.461353 4.469156 5.690072 6.121618 5.430934 46 H 3.332395 3.678436 4.770703 5.476160 5.248327 47 H 4.010199 4.743023 5.666769 5.989987 5.425560 48 H 2.668765 3.205886 3.956699 4.270967 3.875658 31 32 33 34 35 31 C 0.000000 32 H 6.400361 0.000000 33 H 2.984014 4.162694 0.000000 34 H 4.434794 5.024627 4.939247 0.000000 35 H 2.823826 7.125652 4.718241 3.491067 0.000000 36 H 7.845894 8.834848 8.538002 5.235769 5.212360 37 H 9.101420 8.414174 9.218474 5.622402 6.806253 38 H 10.990935 9.136452 10.836849 6.999281 8.928248 39 H 9.422672 7.413391 9.462725 4.996037 8.072213 40 H 7.124837 6.524368 7.562925 2.752527 5.623860 41 H 3.367017 5.155025 4.125751 3.169520 4.522619 42 H 3.386795 7.796909 4.661526 6.930392 6.062987 43 H 2.135598 7.884366 3.962091 6.556523 4.572162 44 H 2.821545 5.160972 2.696444 3.633612 2.562780 45 H 4.113805 4.605201 3.796812 2.539770 3.070252 46 H 4.258961 7.389612 6.179887 2.648051 3.061398 47 H 4.432714 8.586352 6.758267 3.889283 2.512526 48 H 3.076797 7.833439 5.640709 3.743045 2.474027 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.726908 2.457404 0.000000 39 H 6.291840 4.957326 4.303443 0.000000 40 H 4.747462 4.298085 4.956550 2.472128 0.000000 41 H 8.219353 8.790192 10.065177 7.333061 5.455599 42 H 11.095111 12.212096 13.878811 11.571718 9.507936 43 H 9.719350 11.123938 13.085606 11.529322 9.238728 44 H 5.985851 7.000212 8.945407 8.242365 6.075939 45 H 4.836266 5.447265 7.241119 6.598905 4.561246 46 H 5.816747 6.899188 8.475799 6.380814 4.040721 47 H 5.393062 7.007460 8.908441 7.556013 5.157814 48 H 6.714319 8.125865 9.936819 8.085824 5.700260 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475552 5.984473 4.538681 0.000000 45 H 4.538518 7.176782 6.087470 1.771965 0.000000 46 H 3.518050 6.436044 6.082761 4.762081 4.411234 47 H 4.911898 6.909448 6.005990 4.907005 4.852963 48 H 3.563892 5.172208 4.573858 4.424167 4.756211 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319169 0.0729736 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4784177214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4359615946 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000002 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2847 2398. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 3655 3595. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000066 0.000001848 0.000001288 2 9 0.000000377 0.000001848 0.000001238 3 9 -0.000001477 -0.000000550 -0.000000720 4 8 -0.000000427 -0.000000110 -0.000000506 5 7 0.000001265 -0.000000354 0.000000146 6 7 0.000001436 -0.000000927 -0.000000311 7 7 0.000002443 -0.000001375 -0.000000445 8 7 -0.000000222 0.000000533 -0.000000014 9 7 0.000000073 -0.000003147 -0.000001879 10 6 0.000002203 -0.000001785 -0.000000697 11 6 0.000001661 -0.000000755 0.000000095 12 6 0.000001387 0.000000281 0.000000337 13 6 -0.000000332 0.000000328 0.000000163 14 6 -0.000000483 0.000001262 0.000000536 15 6 -0.000001614 0.000001138 0.000000478 16 6 -0.000000213 0.000001077 0.000000612 17 6 0.000000314 0.000001237 0.000000645 18 6 -0.000000060 0.000000340 0.000000523 19 6 -0.000000404 -0.000002394 -0.000001802 20 6 0.000000014 -0.000000345 -0.000000278 21 6 0.000000531 -0.000000427 -0.000000299 22 6 0.000000703 -0.000001241 -0.000000633 23 6 -0.000000019 -0.000001794 -0.000001003 24 6 -0.000000538 -0.000001741 -0.000001011 25 6 -0.000000807 -0.000000827 -0.000000614 26 6 -0.000000455 0.000000521 0.000000252 27 6 -0.000000960 0.000000018 -0.000000106 28 6 -0.000001185 0.000000142 -0.000000247 29 6 -0.000000751 0.000000666 0.000000418 30 6 -0.000000395 0.000001339 0.000000744 31 6 0.000000027 0.000001269 0.000000891 32 1 0.000002265 -0.000002425 -0.000000965 33 1 0.000001689 -0.000000012 0.000000391 34 1 -0.000000415 -0.000000502 -0.000000039 35 1 -0.000000156 0.000001921 0.000001060 36 1 0.000000348 0.000001460 0.000000973 37 1 0.000000863 0.000000120 0.000000266 38 1 0.000000883 -0.000001173 -0.000000595 39 1 -0.000001077 -0.000002163 -0.000001579 40 1 -0.000000994 -0.000000909 -0.000000865 41 1 -0.000001052 -0.000000624 -0.000000620 42 1 -0.000000969 0.000000800 0.000000242 43 1 -0.000000063 0.000001890 0.000001171 44 1 0.000001355 0.000001036 0.000000892 45 1 0.000001243 0.000000168 0.000000443 46 1 -0.000002101 0.000000835 0.000000025 47 1 -0.000002054 0.000001909 0.000000789 48 1 -0.000001923 0.000001595 0.000000608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003147 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000431 RMS 0.000000113 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= 3.09D-11 DEPred=-1.60D-11 R=-1.94D+00 Trust test=-1.94D+00 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00003 0.00230 0.00295 0.00520 0.00749 Eigenvalues --- 0.00945 0.00996 0.01193 0.01489 0.01825 Eigenvalues --- 0.01871 0.01983 0.02059 0.02105 0.02126 Eigenvalues --- 0.02152 0.02167 0.02175 0.02186 0.02205 Eigenvalues --- 0.02213 0.02224 0.02229 0.02243 0.02246 Eigenvalues --- 0.02262 0.02282 0.02319 0.02468 0.02530 Eigenvalues --- 0.02728 0.03045 0.03523 0.03743 0.04273 Eigenvalues --- 0.04618 0.04952 0.05220 0.05494 0.05584 Eigenvalues --- 0.05647 0.06136 0.06461 0.06785 0.06924 Eigenvalues --- 0.08318 0.08432 0.08551 0.09470 0.11018 Eigenvalues --- 0.13962 0.14567 0.15818 0.15876 0.15984 Eigenvalues --- 0.15998 0.15998 0.16002 0.16003 0.16008 Eigenvalues --- 0.16025 0.16053 0.16132 0.17335 0.18309 Eigenvalues --- 0.19226 0.19968 0.21249 0.21899 0.22037 Eigenvalues --- 0.22468 0.22944 0.23062 0.23629 0.23973 Eigenvalues --- 0.24150 0.24678 0.24905 0.25000 0.25008 Eigenvalues --- 0.25597 0.25875 0.26075 0.26758 0.27495 Eigenvalues --- 0.27546 0.29155 0.30020 0.30173 0.30925 Eigenvalues --- 0.32745 0.33111 0.33938 0.34542 0.34562 Eigenvalues --- 0.34633 0.34751 0.35077 0.35188 0.35316 Eigenvalues --- 0.35404 0.35502 0.35565 0.35589 0.35622 Eigenvalues --- 0.35857 0.35933 0.36045 0.36133 0.36967 Eigenvalues --- 0.38463 0.40026 0.40824 0.41940 0.42570 Eigenvalues --- 0.43078 0.43687 0.45305 0.45887 0.46090 Eigenvalues --- 0.46886 0.46921 0.47096 0.47153 0.47700 Eigenvalues --- 0.47963 0.48382 0.50299 0.51228 0.52483 Eigenvalues --- 0.52873 0.53339 0.53998 0.55888 0.59623 Eigenvalues --- 0.63218 0.67371 1.27732 Eigenvalue 1 is 2.58D-05 Eigenvector: D73 D63 D65 D75 D64 1 -0.28964 0.28696 0.28081 -0.27130 0.27105 D66 D74 D76 D67 D68 1 0.26490 -0.25768 -0.23934 0.23542 0.21951 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-7.60456732D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.26397 0.25643 0.38476 0.39942 -0.30459 Iteration 1 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89868 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 0.00000 0.00000 0.00000 0.00000 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 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0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00239 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 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 0.000009 0.000004 NO Predicted change in Energy=-1.374710D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992894 7.927652 6.677170 2 9 0 -2.007176 10.812288 2.835671 3 9 0 2.411858 9.469677 -0.000258 4 8 0 1.072985 8.393452 4.471028 5 7 0 1.117287 11.169566 5.084515 6 7 0 2.151596 10.906409 5.915066 7 7 0 2.699953 12.550486 4.462605 8 7 0 -0.511363 7.358181 6.486194 9 7 0 3.789773 4.281989 11.978681 10 6 0 3.071506 11.759043 5.503587 11 6 0 1.464392 12.145045 4.227308 12 6 0 -0.104902 10.396109 5.145253 13 6 0 -0.064505 9.169012 4.193343 14 6 0 -1.365188 8.319384 4.372093 15 6 0 -1.373690 7.104170 3.433481 16 6 0 -1.499353 7.859263 5.800297 17 6 0 -2.209250 7.235671 8.040495 18 6 0 -0.890928 7.007128 7.765303 19 6 0 2.997860 4.744347 11.268497 20 6 0 0.109708 6.429039 8.681391 21 6 0 -0.108378 6.398537 10.064212 22 6 0 0.832838 5.843712 10.916368 23 6 0 2.017533 5.316271 10.389658 24 6 0 2.251309 5.349018 9.010576 25 6 0 1.300633 5.902670 8.167357 26 6 0 0.062361 9.652419 2.751274 27 6 0 1.187882 9.325568 1.997018 28 6 0 1.313110 9.799836 0.701459 29 6 0 0.352737 10.600406 0.105758 30 6 0 -0.775799 10.932647 0.846852 31 6 0 -0.899413 10.457761 2.141267 32 1 0 4.042490 11.816329 5.974874 33 1 0 0.795133 12.524399 3.468616 34 1 0 0.904886 7.946715 5.320348 35 1 0 -2.219816 8.956940 4.135774 36 1 0 -2.757761 7.022055 8.945715 37 1 0 -1.011557 6.825674 10.485809 38 1 0 0.658256 5.825567 11.985924 39 1 0 3.170042 4.940534 8.605500 40 1 0 1.475464 5.924346 7.098205 41 1 0 1.961240 8.705593 2.430008 42 1 0 0.485215 10.953982 -0.909462 43 1 0 -1.559166 11.555903 0.432588 44 1 0 -0.946185 11.045181 4.900594 45 1 0 -0.210384 10.061384 6.177542 46 1 0 -0.494460 6.482333 3.614601 47 1 0 -2.270249 6.502742 3.599900 48 1 0 -1.364994 7.426575 2.389906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904067 0.000000 3 F 8.727957 5.419683 0.000000 4 O 4.649236 4.244119 4.789911 0.000000 5 N 5.471758 3.866163 5.515475 2.843437 0.000000 6 N 5.993293 5.175608 6.092865 3.092507 1.352353 7 N 7.660509 5.274971 5.430611 4.464082 2.190559 8 N 2.553187 5.243532 7.421435 2.764568 4.375369 9 N 9.348874 12.642945 13.126528 8.980530 10.104970 10 C 7.268687 5.814391 5.997387 4.048144 2.083765 11 C 6.607240 3.970477 5.091915 3.779821 1.344190 12 C 4.096407 3.020930 5.802469 2.419221 1.447643 13 C 4.035571 2.884025 4.879453 1.404451 2.488581 14 C 2.848905 2.997885 5.891240 2.441303 3.846266 15 C 3.717722 3.809044 5.631747 2.953807 5.045624 16 C 1.733276 4.215121 7.178959 2.944357 4.279866 17 C 1.718019 6.318481 9.539346 4.985440 5.939628 18 C 2.539617 6.326651 8.790705 4.078124 5.342793 19 C 8.191632 11.531819 12.233437 7.951521 9.113814 20 C 3.986086 7.607004 9.482426 4.744889 6.035339 21 C 4.704326 8.679771 10.820215 6.054668 7.004452 22 C 6.078638 9.902025 11.610929 6.935507 7.902920 23 C 6.760640 10.171882 11.196277 6.737313 7.950851 24 C 6.292519 9.279626 9.909629 5.591469 7.111873 25 C 4.975498 7.966983 8.981553 4.463034 6.105548 26 C 5.265175 2.373901 3.622769 2.358795 2.976343 27 C 6.429376 3.622440 2.346912 2.646274 3.596937 28 C 7.599727 4.074827 1.344865 4.030537 4.596269 29 C 7.843488 3.614763 2.351546 4.944187 5.069172 30 C 6.923736 2.342259 3.608190 4.795849 4.647332 31 C 5.599868 1.354631 4.065336 3.685038 3.638194 32 H 8.069179 6.889206 6.623288 4.774474 3.125357 33 H 6.765652 3.344380 4.896755 4.259900 2.133187 34 H 4.127229 4.781761 5.735785 0.974256 3.238441 35 H 2.848820 2.275477 6.230736 3.357447 4.114861 36 H 2.453914 7.229238 10.618204 6.047989 6.864889 37 H 4.432357 8.683834 11.343198 6.555977 7.250886 38 H 6.777354 10.756349 12.650029 7.952339 8.740622 39 H 7.114992 9.724814 9.754335 5.780498 7.443922 40 H 4.914950 7.361383 7.989643 3.627746 5.629882 41 H 6.571683 4.511214 2.587098 2.247708 3.718848 42 H 8.877663 4.500901 2.596491 5.987609 6.031066 43 H 7.363056 2.555091 4.506521 5.765268 5.380808 44 H 4.130887 2.333206 6.146301 3.360541 2.075383 45 H 3.541864 3.867870 6.737321 2.709469 2.045846 46 H 4.208378 4.652263 5.517075 2.615861 5.169964 47 H 3.467301 4.384682 6.609536 3.938384 5.954723 48 H 4.613216 3.474788 4.914444 3.348083 5.237615 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472970 6.431757 0.000000 9 N 9.128746 11.227073 7.624312 0.000000 10 C 1.320052 1.359440 5.759345 9.917112 0.000000 11 C 2.203405 1.321498 5.649800 11.283565 2.088229 12 C 2.438196 3.602022 3.345496 9.962264 3.474991 13 C 3.300603 4.375969 2.955665 9.967444 4.273122 14 C 4.630467 5.868202 2.474338 10.036650 5.726761 15 C 5.748298 6.878665 3.182324 10.375283 6.761136 16 C 4.756858 6.436705 1.302944 8.885053 6.015736 17 C 6.083480 8.071482 2.305142 7.760273 7.401566 18 C 5.280598 7.384515 1.379647 6.862063 6.587636 19 C 8.206485 10.360730 6.482067 1.159855 9.079955 20 C 5.645237 7.872715 2.463315 5.387470 6.876019 21 C 6.530222 8.781298 3.726328 4.831206 7.723082 22 C 7.237614 9.493050 4.871030 3.508696 8.324722 23 C 7.161675 9.377074 5.079541 2.595298 8.154377 24 C 6.362132 8.529154 4.247540 3.509284 7.352559 25 C 5.552869 7.738007 2.868475 4.832041 6.672989 26 C 3.993366 4.276019 4.420669 11.308411 4.589994 27 C 4.333463 4.331926 5.187557 11.482209 4.665391 28 C 5.395300 4.861649 6.538619 12.796727 5.476393 29 C 6.089137 5.319243 7.208929 13.881711 6.153917 30 C 5.852959 5.269908 6.681985 13.747485 6.096710 31 C 4.873551 4.766922 5.351296 12.526106 5.363462 32 H 2.099289 2.151360 6.393286 9.637212 1.080834 33 H 3.231563 2.148729 6.123930 12.219918 3.147817 34 H 3.266154 5.015247 1.926481 8.129341 4.388812 35 H 5.106422 6.101190 3.316522 10.930761 6.141725 36 H 6.955201 8.969307 3.347914 7.718617 8.262425 37 H 6.895624 9.100977 4.065794 5.634871 8.113697 38 H 8.056074 10.295310 5.827859 3.491287 9.113211 39 H 6.623242 8.677323 4.887659 3.492291 7.491572 40 H 5.165068 7.235434 2.525455 5.645565 6.255706 41 H 4.126192 4.411389 4.937806 10.681243 4.472487 42 H 7.025188 6.026026 8.283639 14.884214 6.961625 43 H 6.652005 5.947296 7.440761 14.657191 6.870184 44 H 3.262615 3.968892 4.036975 10.875173 4.124929 45 H 2.522283 4.196034 2.737364 9.113500 3.755938 46 H 5.645015 6.909839 3.002239 9.651632 6.642895 47 H 6.656200 7.875429 3.486568 10.576369 7.732211 48 H 6.074734 6.861074 4.184846 11.331577 6.938863 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345961 1.553555 0.000000 14 C 4.760585 2.549291 1.563840 0.000000 15 C 5.839118 3.921333 2.560259 1.535516 0.000000 16 C 5.442978 2.968024 2.521216 1.506478 2.487524 17 C 7.220664 4.774837 4.810230 3.917147 4.684018 18 C 6.668068 4.355191 4.256244 3.668897 4.359719 19 C 10.329578 8.891775 8.888956 8.909402 9.277213 20 C 7.372024 5.318644 5.261214 4.931406 5.495164 21 C 8.340588 6.338513 6.491884 6.137543 6.787159 22 C 9.211362 7.410091 7.553934 7.334017 7.902602 23 C 9.214807 7.603503 7.587675 7.528118 7.942630 24 C 8.347747 6.779792 6.569709 6.589206 6.879329 25 C 7.383634 5.594608 5.322159 5.229831 5.568230 26 C 3.218315 2.512407 1.526218 2.538097 3.003535 27 C 3.605566 3.567735 2.533145 3.629264 3.682348 28 C 4.237275 4.702510 3.806444 4.778972 4.685025 29 C 4.539698 5.064354 4.351015 5.133804 5.126203 30 C 4.232712 4.383404 3.849072 4.427624 4.658902 31 C 3.575761 3.107890 2.562998 3.125090 3.625097 32 H 3.131873 4.461632 5.200919 6.636303 7.615651 33 H 1.080477 2.854959 3.538761 4.813046 5.838143 34 H 4.374215 2.655158 1.924544 2.488233 3.076046 35 H 4.872964 2.750112 2.166485 1.092115 2.154507 36 H 8.144628 5.732837 5.869250 4.953821 5.683935 37 H 8.578745 6.487802 6.781097 6.303471 7.067109 38 H 10.039013 8.262387 8.510307 8.263405 8.883012 39 H 8.601324 7.243056 6.914438 7.064465 7.216412 40 H 6.851224 5.129157 4.619263 4.608383 4.789558 41 H 3.912413 3.807801 2.725390 3.871172 3.833181 42 H 5.363192 6.108931 5.433869 6.185461 6.094074 43 H 4.887627 5.066480 4.698355 5.102195 5.371936 44 H 2.733843 1.090371 2.190337 2.807997 4.226908 45 H 3.309068 1.090316 2.180518 2.761844 4.198603 46 H 6.023190 4.220461 2.781734 2.169497 1.092031 47 H 6.795350 4.715417 3.510909 2.171545 1.092350 48 H 5.800468 4.242393 2.824843 2.173976 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734910 6.613674 5.702212 0.000000 20 C 3.596570 2.537512 1.474679 4.227615 0.000000 21 C 4.716938 3.034780 2.503548 3.719591 1.400245 22 C 5.972918 4.411632 3.775463 2.453552 2.420878 23 C 6.316449 5.202726 4.266777 1.435443 2.792172 24 C 5.538473 4.939342 3.764796 2.453808 2.421005 25 C 4.155857 3.756630 2.486849 3.720129 1.399857 26 C 3.866640 6.243136 5.748636 10.259113 6.749719 27 C 4.882234 7.240979 6.555130 10.498758 7.364318 28 C 6.137908 8.534835 7.909165 11.834637 8.745842 29 C 6.585733 8.991399 8.551431 12.880095 9.539436 30 C 5.874167 8.214068 7.955371 12.694339 9.080012 31 C 4.527761 6.848242 6.598236 11.451557 7.747396 32 H 6.811819 8.020815 7.118474 8.895315 7.198257 33 H 5.697797 7.609141 7.193372 11.234739 8.049611 34 H 2.453236 4.195548 3.175780 7.072211 3.772566 35 H 2.120047 4.267285 4.329110 9.790088 5.699088 36 H 3.489723 1.079778 2.208769 6.611387 2.940053 37 H 4.822891 2.753567 2.729218 4.584751 2.161129 38 H 6.859532 5.077145 4.648624 2.675348 3.403678 39 H 6.179918 5.875684 4.633381 2.675759 3.403976 40 H 3.778625 4.023009 2.686494 4.593628 2.150926 41 H 4.904164 7.143614 6.283711 9.740890 6.905842 42 H 7.650926 10.059210 9.629277 13.898764 10.611342 43 H 6.517747 8.773099 8.654861 13.586048 9.854574 44 H 3.356417 5.095750 4.951311 9.788063 6.059546 45 H 2.579359 3.930739 3.508932 8.030039 4.423307 46 H 2.771825 4.805888 4.202490 8.590635 5.102962 47 H 2.697440 4.501088 4.416731 9.468490 5.611700 48 H 3.440354 5.716499 5.412537 10.249791 6.538547 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399686 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386121 0.000000 26 C 8.005995 9.042602 8.998321 7.905037 6.702827 27 C 8.679137 9.581450 9.338050 8.132271 7.057055 28 C 10.062336 10.964759 10.698587 9.472667 8.421858 29 C 10.818462 11.820572 11.681276 10.510825 9.378519 30 C 10.293849 11.396497 11.419787 10.343437 9.121515 31 C 8.937342 10.064420 10.147878 9.122154 7.867834 32 H 7.956435 8.390017 8.114279 7.365456 6.877218 33 H 9.046789 10.005100 10.067382 9.182585 8.135170 34 H 5.091935 5.978567 5.818515 4.709423 3.527066 35 H 6.793377 8.061473 8.385742 7.534704 6.162450 36 H 2.942625 4.261968 5.272391 5.281481 4.281288 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872990 39 H 3.873196 3.408572 2.157005 1.083981 2.147641 40 H 3.395675 3.872704 3.390760 2.142451 1.083569 41 H 8.239350 9.026736 8.651398 7.392876 6.419498 42 H 11.896468 12.887434 12.720137 11.530042 10.419660 43 H 11.021406 12.176226 12.282875 11.252868 9.998208 44 H 6.996868 8.149217 8.469584 7.717654 6.493485 45 H 5.341634 6.429117 6.724703 6.024318 4.851540 46 H 6.461700 7.448850 7.319235 6.159561 4.928078 47 H 6.817029 7.974596 8.117488 7.144997 5.828632 48 H 7.844164 8.946311 8.938170 7.824778 6.542690 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405794 1.385310 0.000000 29 C 2.825199 2.428897 1.384951 0.000000 30 C 2.443015 2.785970 2.380744 1.390395 0.000000 31 C 1.394881 2.378963 2.720509 2.394060 1.384308 32 H 5.560174 5.493271 6.270938 7.038414 7.091785 33 H 3.049558 3.542933 3.917741 3.899522 3.446034 34 H 3.196782 3.609133 4.993479 5.876980 5.634950 35 H 2.758417 4.040120 4.998655 5.055693 4.099465 36 H 7.296781 8.316169 9.604989 10.031183 9.209370 37 H 8.304627 9.118475 10.487289 11.129033 10.480092 38 H 10.013923 10.597583 11.981769 12.807450 12.337654 39 H 8.132128 8.174932 9.462287 10.593251 10.567484 40 H 5.898407 6.137844 7.480919 8.486482 8.320499 41 H 2.146027 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162233 43 H 3.410119 3.868864 3.377282 2.162213 1.083387 44 H 2.752550 3.992752 4.928289 4.987532 4.058882 45 H 3.461353 4.469157 5.690073 6.121619 5.430935 46 H 3.332391 3.678428 4.770695 5.476153 5.248322 47 H 4.010200 4.743021 5.666767 5.989986 5.425562 48 H 2.668765 3.205886 3.956698 4.270964 3.875656 31 32 33 34 35 31 C 0.000000 32 H 6.400364 0.000000 33 H 2.984013 4.162694 0.000000 34 H 4.434794 5.024628 4.939246 0.000000 35 H 2.823824 7.125649 4.718239 3.491065 0.000000 36 H 7.845893 8.834839 8.538001 5.235768 5.212361 37 H 9.101429 8.414189 9.218492 5.622409 6.806258 38 H 10.990943 9.136465 10.836864 6.999286 8.928251 39 H 9.422662 7.413361 9.462705 4.996026 8.072208 40 H 7.124825 6.524337 7.562901 2.752511 5.623854 41 H 3.367016 5.155033 4.125747 3.169518 4.522615 42 H 3.386795 7.796918 4.661526 6.930390 6.062984 43 H 2.135598 7.884372 3.962092 6.556523 4.572161 44 H 2.821548 5.160971 2.696449 3.633614 2.562779 45 H 4.113805 4.605198 3.796813 2.539771 3.070250 46 H 4.258958 7.389609 6.179880 2.648047 3.061397 47 H 4.432717 8.586350 6.758266 3.889278 2.512528 48 H 3.076796 7.833442 5.640706 3.743045 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336597 0.000000 38 H 4.726904 2.457403 0.000000 39 H 6.291846 4.957326 4.303442 0.000000 40 H 4.747468 4.298084 4.956549 2.472128 0.000000 41 H 8.219350 8.790197 10.065180 7.333047 5.455583 42 H 11.095110 12.212103 13.878817 11.571705 9.507922 43 H 9.719349 11.123948 13.085614 11.529311 9.238717 44 H 5.985846 7.000225 8.945418 8.242352 6.075923 45 H 4.836262 5.447280 7.241131 6.598891 4.561227 46 H 5.816752 6.899187 8.475798 6.380815 4.040724 47 H 5.393060 7.007449 8.908429 7.556011 5.157815 48 H 6.714318 8.125863 9.936817 8.085825 5.700261 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518512 0.000000 44 H 4.475555 5.984478 4.538686 0.000000 45 H 4.538517 7.176784 6.087471 1.771964 0.000000 46 H 3.518041 6.436035 6.082756 4.762081 4.411233 47 H 4.911894 6.909447 6.005993 4.907006 4.852960 48 H 3.563892 5.172205 4.573855 4.424168 4.756210 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319169 0.0729736 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4786804113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4362242721 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000015 -0.000001 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3665 3568. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3662 3660. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001985 0.000000997 2 9 0.000000542 0.000001691 0.000001092 3 9 -0.000001286 -0.000000616 -0.000000890 4 8 -0.000000358 -0.000000816 0.000000209 5 7 0.000001627 0.000000093 -0.000000196 6 7 0.000001933 -0.000001144 -0.000000258 7 7 0.000002285 -0.000001118 -0.000000240 8 7 -0.000000749 0.000000556 0.000000317 9 7 -0.000000253 -0.000002954 -0.000002156 10 6 0.000002010 -0.000001997 -0.000000605 11 6 0.000001585 -0.000000960 0.000000230 12 6 0.000000608 -0.000000267 0.000000464 13 6 -0.000000482 0.000001150 -0.000000099 14 6 -0.000000634 0.000001140 0.000000856 15 6 -0.000001533 0.000001628 0.000000569 16 6 0.000000089 0.000001155 0.000000673 17 6 0.000000066 0.000001219 0.000000571 18 6 0.000000252 0.000000376 0.000000099 19 6 0.000000257 -0.000002829 -0.000001202 20 6 0.000000035 -0.000000317 -0.000000030 21 6 0.000000462 -0.000000470 -0.000000275 22 6 0.000000699 -0.000001074 -0.000000660 23 6 -0.000000334 -0.000001562 -0.000001240 24 6 -0.000000631 -0.000001768 -0.000001141 25 6 -0.000000560 -0.000001019 -0.000000762 26 6 -0.000000569 0.000000438 0.000000377 27 6 -0.000000677 -0.000000099 -0.000000401 28 6 -0.000001451 0.000000118 0.000000398 29 6 -0.000000755 0.000000752 -0.000000013 30 6 -0.000000217 0.000001335 0.000000805 31 6 -0.000000189 0.000001378 0.000001178 32 1 0.000002329 -0.000002341 -0.000001071 33 1 0.000001744 0.000000006 0.000000320 34 1 -0.000000239 -0.000000148 -0.000000576 35 1 -0.000000369 0.000001897 0.000001061 36 1 0.000000516 0.000001472 0.000000998 37 1 0.000000953 0.000000174 0.000000323 38 1 0.000000922 -0.000001096 -0.000000460 39 1 -0.000001022 -0.000002295 -0.000001627 40 1 -0.000001033 -0.000001005 -0.000000759 41 1 -0.000001075 -0.000000557 -0.000000689 42 1 -0.000001053 0.000000841 0.000000330 43 1 -0.000000086 0.000001928 0.000001150 44 1 0.000001436 0.000000963 0.000000712 45 1 0.000001338 0.000000254 0.000000472 46 1 -0.000002087 0.000000698 -0.000000020 47 1 -0.000002087 0.000001815 0.000000704 48 1 -0.000001912 0.000001388 0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002954 RMS 0.000001096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000456 RMS 0.000000110 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= 4.68D-11 DEPred=-1.37D-11 R=-3.41D+00 Trust test=-3.41D+00 RLast= 4.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00007 0.00223 0.00299 0.00385 0.00538 Eigenvalues --- 0.00879 0.00985 0.01259 0.01557 0.01725 Eigenvalues --- 0.01924 0.01960 0.02010 0.02100 0.02118 Eigenvalues --- 0.02158 0.02171 0.02176 0.02207 0.02210 Eigenvalues --- 0.02221 0.02228 0.02241 0.02244 0.02257 Eigenvalues --- 0.02275 0.02294 0.02353 0.02438 0.02491 Eigenvalues --- 0.02815 0.02964 0.03653 0.04329 0.04436 Eigenvalues --- 0.04895 0.05022 0.05504 0.05556 0.05621 Eigenvalues --- 0.05920 0.06328 0.06622 0.06880 0.07044 Eigenvalues --- 0.07733 0.08328 0.08572 0.09552 0.11368 Eigenvalues --- 0.13912 0.15501 0.15590 0.15830 0.15986 Eigenvalues --- 0.15990 0.16001 0.16001 0.16002 0.16007 Eigenvalues --- 0.16018 0.16043 0.16158 0.17998 0.18263 Eigenvalues --- 0.19350 0.19500 0.21375 0.22045 0.22104 Eigenvalues --- 0.22549 0.22919 0.23123 0.23493 0.23824 Eigenvalues --- 0.24147 0.24633 0.24768 0.24954 0.25033 Eigenvalues --- 0.25313 0.25741 0.25946 0.26360 0.27120 Eigenvalues --- 0.28603 0.29048 0.29440 0.30754 0.31202 Eigenvalues --- 0.32252 0.33274 0.34269 0.34524 0.34599 Eigenvalues --- 0.34630 0.34765 0.35038 0.35089 0.35417 Eigenvalues --- 0.35491 0.35504 0.35558 0.35572 0.35602 Eigenvalues --- 0.35856 0.35930 0.36014 0.36186 0.38138 Eigenvalues --- 0.38624 0.40297 0.40718 0.42277 0.42677 Eigenvalues --- 0.42986 0.43768 0.45010 0.45593 0.46098 Eigenvalues --- 0.46856 0.46953 0.47013 0.47191 0.47723 Eigenvalues --- 0.47781 0.48148 0.48750 0.50682 0.52214 Eigenvalues --- 0.53215 0.53568 0.54270 0.55767 0.59663 Eigenvalues --- 0.62571 0.67349 1.28175 Eigenvalue 1 is 7.29D-05 Eigenvector: D67 D65 D63 D76 D75 1 0.37797 0.36595 0.34000 -0.28072 -0.23684 D74 D68 D66 D73 D64 1 -0.23340 0.22104 0.20902 -0.18952 0.18307 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-7.02406974D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.16465 0.10533 0.21425 0.11983 0.39595 Iteration 1 RMS(Cart)= 0.00000969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.643370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992897 7.927634 6.677163 2 9 0 -2.007178 10.812287 2.835669 3 9 0 2.411862 9.469682 -0.000254 4 8 0 1.072982 8.393451 4.471026 5 7 0 1.117287 11.169564 5.084516 6 7 0 2.151594 10.906409 5.915069 7 7 0 2.699954 12.550485 4.462607 8 7 0 -0.511361 7.358184 6.486194 9 7 0 3.789778 4.282000 11.978686 10 6 0 3.071506 11.759042 5.503590 11 6 0 1.464394 12.145043 4.227308 12 6 0 -0.104903 10.396108 5.145253 13 6 0 -0.064507 9.169011 4.193342 14 6 0 -1.365190 8.319385 4.372093 15 6 0 -1.373698 7.104173 3.433479 16 6 0 -1.499352 7.859261 5.800296 17 6 0 -2.209252 7.235654 8.040488 18 6 0 -0.890928 7.007122 7.765300 19 6 0 2.997863 4.744354 11.268501 20 6 0 0.109709 6.429037 8.681390 21 6 0 -0.108370 6.398550 10.064212 22 6 0 0.832847 5.843729 10.916370 23 6 0 2.017535 5.316275 10.389660 24 6 0 2.251305 5.349005 9.010577 25 6 0 1.300629 5.902654 8.167356 26 6 0 0.062360 9.652419 2.751274 27 6 0 1.187882 9.325569 1.997019 28 6 0 1.313112 9.799840 0.701462 29 6 0 0.352740 10.600411 0.105760 30 6 0 -0.775797 10.932651 0.846853 31 6 0 -0.899413 10.457762 2.141267 32 1 0 4.042489 11.816329 5.974878 33 1 0 0.795136 12.524395 3.468614 34 1 0 0.904887 7.946718 5.320348 35 1 0 -2.219818 8.956944 4.135777 36 1 0 -2.757764 7.022031 8.945706 37 1 0 -1.011545 6.825698 10.485809 38 1 0 0.658269 5.825597 11.985927 39 1 0 3.170033 4.940511 8.605502 40 1 0 1.475455 5.924318 7.098204 41 1 0 1.961240 8.705594 2.430009 42 1 0 0.485219 10.953988 -0.909459 43 1 0 -1.559163 11.555907 0.432587 44 1 0 -0.946184 11.045182 4.900592 45 1 0 -0.210386 10.061384 6.177542 46 1 0 -0.494471 6.482331 3.614597 47 1 0 -2.270259 6.502748 3.599896 48 1 0 -1.365001 7.426579 2.389904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904074 0.000000 3 F 8.727957 5.419683 0.000000 4 O 4.649236 4.244119 4.789908 0.000000 5 N 5.471768 3.866166 5.515470 2.843438 0.000000 6 N 5.993302 5.175611 6.092862 3.092511 1.352354 7 N 7.660520 5.274974 5.430605 4.464084 2.190559 8 N 2.553187 5.243533 7.421433 2.764566 4.375365 9 N 9.348875 12.642947 13.126527 8.980532 10.104966 10 C 7.268696 5.814394 5.997383 4.048147 2.083765 11 C 6.607251 3.970480 5.091909 3.779821 1.344190 12 C 4.096416 3.020932 5.802466 2.419222 1.447644 13 C 4.035573 2.884025 4.879452 1.404452 2.488582 14 C 2.848902 2.997884 5.891242 2.441302 3.846266 15 C 3.717712 3.809040 5.631751 2.953808 5.045625 16 C 1.733276 4.215123 7.178958 2.944355 4.279866 17 C 1.718019 6.318487 9.539345 4.985440 5.939637 18 C 2.539618 6.326654 8.790703 4.078123 5.342795 19 C 8.191633 11.531821 12.233436 7.951524 9.113811 20 C 3.986086 7.607006 9.482425 4.744890 6.035339 21 C 4.704327 8.679768 10.820208 6.054664 7.004440 22 C 6.078639 9.902022 11.610922 6.935503 7.902908 23 C 6.760640 10.171885 11.196276 6.737315 7.950848 24 C 6.292519 9.279634 9.909634 5.591477 7.111881 25 C 4.975498 7.966992 8.981558 4.463042 6.105560 26 C 5.265177 2.373901 3.622769 2.358794 2.976343 27 C 6.429376 3.622440 2.346912 2.646272 3.596934 28 C 7.599728 4.074827 1.344865 4.030534 4.596265 29 C 7.843491 3.614763 2.351546 4.944185 5.069169 30 C 6.923740 2.342259 3.608190 4.795848 4.647331 31 C 5.599873 1.354631 4.065336 3.685037 3.638193 32 H 8.069189 6.889210 6.623285 4.774478 3.125357 33 H 6.765662 3.344383 4.896746 4.259898 2.133187 34 H 4.127230 4.781762 5.735783 0.974256 3.238436 35 H 2.848819 2.275477 6.230740 3.357447 4.114859 36 H 2.453914 7.229245 10.618203 6.047989 6.864900 37 H 4.432358 8.683825 11.343187 6.555968 7.250867 38 H 6.777356 10.756343 12.650019 7.952333 8.740604 39 H 7.114991 9.724826 9.754345 5.780510 7.443938 40 H 4.914949 7.361398 7.989654 3.627763 5.629905 41 H 6.571683 4.511215 2.587097 2.247707 3.718845 42 H 8.877666 4.500901 2.596492 5.987607 6.031063 43 H 7.363062 2.555091 4.506520 5.765267 5.380807 44 H 4.130901 2.333207 6.146297 3.360541 2.075382 45 H 3.541875 3.867872 6.737319 2.709471 2.045846 46 H 4.208366 4.652261 5.517081 2.615866 5.169969 47 H 3.467287 4.384676 6.609542 3.938386 5.954724 48 H 4.613208 3.474783 4.914450 3.348084 5.237616 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472965 6.431753 0.000000 9 N 9.128740 11.227066 7.624314 0.000000 10 C 1.320052 1.359440 5.759341 9.917104 0.000000 11 C 2.203405 1.321499 5.649796 11.283559 2.088229 12 C 2.438197 3.602023 3.345493 9.962262 3.474992 13 C 3.300606 4.375970 2.955664 9.967446 4.273124 14 C 4.630468 5.868202 2.474339 10.036654 5.726762 15 C 5.748302 6.878667 3.182329 10.375293 6.761140 16 C 4.756858 6.436705 1.302944 8.885055 6.015736 17 C 6.083488 8.071491 2.305141 7.760273 7.401574 18 C 5.280600 7.384517 1.379647 6.862063 6.587637 19 C 8.206481 10.360725 6.482068 1.159855 9.079949 20 C 5.645236 7.872714 2.463316 5.387470 6.876017 21 C 6.530208 8.781285 3.726326 4.831206 7.723067 22 C 7.237599 9.493036 4.871029 3.508697 8.324706 23 C 7.161671 9.377070 5.079542 2.595298 8.154372 24 C 6.362142 8.529163 4.247543 3.509284 7.352569 25 C 5.552882 7.738018 2.868480 4.832041 6.673001 26 C 3.993368 4.276020 4.420668 11.308412 4.589996 27 C 4.333464 4.331924 5.187555 11.482209 4.665390 28 C 5.395298 4.861645 6.538617 12.796727 5.476391 29 C 6.089136 5.319240 7.208928 13.881711 6.153916 30 C 5.852958 5.269906 6.681985 13.747485 6.096709 31 C 4.873551 4.766922 5.351296 12.526107 5.363463 32 H 2.099290 2.151360 6.393282 9.637203 1.080834 33 H 3.231563 2.148729 6.123926 12.219913 3.147817 34 H 3.266151 5.015243 1.926480 8.129343 4.388808 35 H 5.106421 6.101190 3.316522 10.930762 6.141724 36 H 6.955211 8.969318 3.347914 7.718616 8.262435 37 H 6.895601 9.100954 4.065789 5.634872 8.113674 38 H 8.056053 10.295287 5.827857 3.491287 9.113187 39 H 6.623260 8.677341 4.887664 3.492291 7.491591 40 H 5.165094 7.235458 2.525463 5.645565 6.255732 41 H 4.126192 4.411387 4.937804 10.681244 4.472486 42 H 7.025187 6.026023 8.283639 14.884214 6.961623 43 H 6.652005 5.947295 7.440761 14.657192 6.870184 44 H 3.262614 3.968890 4.036975 10.875173 4.124928 45 H 2.522283 4.196035 2.737361 9.113498 3.755938 46 H 5.645024 6.909845 3.002245 9.651644 6.642903 47 H 6.656203 7.875431 3.486576 10.576383 7.732214 48 H 6.074738 6.861076 4.184850 11.331586 6.938866 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345961 1.553555 0.000000 14 C 4.760585 2.549290 1.563840 0.000000 15 C 5.839118 3.921333 2.560260 1.535516 0.000000 16 C 5.442978 2.968024 2.521216 1.506478 2.487523 17 C 7.220672 4.774845 4.810232 3.917146 4.684012 18 C 6.668070 4.355194 4.256245 3.668897 4.359720 19 C 10.329575 8.891774 8.888958 8.909406 9.277222 20 C 7.372024 5.318645 5.261215 4.931407 5.495168 21 C 8.340576 6.338505 6.491879 6.137541 6.787162 22 C 9.211349 7.410083 7.553930 7.334016 7.902608 23 C 9.214804 7.603503 7.587676 7.528121 7.942637 24 C 8.347755 6.779801 6.569717 6.589212 6.879337 25 C 7.383645 5.594619 5.322168 5.229837 5.568237 26 C 3.218315 2.512406 1.526217 2.538097 3.003536 27 C 3.605562 3.567733 2.533144 3.629265 3.682351 28 C 4.237270 4.702508 3.806442 4.778973 4.685028 29 C 4.539694 5.064352 4.351014 5.133806 5.126206 30 C 4.232710 4.383403 3.849071 4.427625 4.658902 31 C 3.575761 3.107889 2.562998 3.125091 3.625096 32 H 3.131873 4.461633 5.200921 6.636304 7.615656 33 H 1.080478 2.854959 3.538759 4.813044 5.838140 34 H 4.374211 2.655155 1.924544 2.488236 3.076054 35 H 4.872963 2.750109 2.166484 1.092115 2.154508 36 H 8.144639 5.732846 5.869253 4.953819 5.683928 37 H 8.578725 6.487786 6.781087 6.303465 7.067111 38 H 10.038994 8.262374 8.510300 8.263403 8.883018 39 H 8.601340 7.243070 6.914450 7.064473 7.216421 40 H 6.851246 5.129177 4.619279 4.608393 4.789565 41 H 3.912410 3.807799 2.725390 3.871174 3.833186 42 H 5.363187 6.108929 5.433868 6.185463 6.094076 43 H 4.887626 5.066480 4.698355 5.102197 5.371935 44 H 2.733841 1.090371 2.190337 2.807997 4.226907 45 H 3.309068 1.090316 2.180518 2.761843 4.198604 46 H 6.023194 4.220465 2.781738 2.169497 1.092031 47 H 6.795349 4.715416 3.510909 2.171545 1.092350 48 H 5.800468 4.242393 2.824843 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734911 6.613674 5.702213 0.000000 20 C 3.596571 2.537512 1.474679 4.227615 0.000000 21 C 4.716936 3.034783 2.503548 3.719592 1.400245 22 C 5.972917 4.411635 3.775464 2.453552 2.420878 23 C 6.316450 5.202726 4.266777 1.435443 2.792172 24 C 5.538476 4.939340 3.764796 2.453808 2.421005 25 C 4.155861 3.756627 2.486849 3.720129 1.399856 26 C 3.866639 6.243137 5.748636 10.259115 6.749719 27 C 4.882233 7.240979 6.555129 10.498759 7.364317 28 C 6.137908 8.534835 7.909164 11.834637 8.745841 29 C 6.585734 8.991401 8.551432 12.880095 9.539437 30 C 5.874169 8.214071 7.955372 12.694340 9.080013 31 C 4.527762 6.848245 6.598237 11.451558 7.747397 32 H 6.811819 8.020823 7.118475 8.895309 7.198256 33 H 5.697797 7.609149 7.193373 11.234735 8.049611 34 H 2.453236 4.195549 3.175780 7.072213 3.772567 35 H 2.120047 4.267284 4.329109 9.790089 5.699088 36 H 3.489722 1.079778 2.208769 6.611386 2.940052 37 H 4.822887 2.753572 2.729218 4.584752 2.161129 38 H 6.859530 5.077148 4.648624 2.675347 3.403678 39 H 6.179923 5.875681 4.633381 2.675759 3.403976 40 H 3.778630 4.023005 2.686494 4.593628 2.150926 41 H 4.904163 7.143613 6.283709 9.740890 6.905841 42 H 7.650927 10.059212 9.629277 13.898764 10.611342 43 H 6.517750 8.773104 8.654863 13.586050 9.854576 44 H 3.356420 5.095762 4.951316 9.788064 6.059550 45 H 2.579359 3.930748 3.508935 8.030039 4.423308 46 H 2.771823 4.805880 4.202490 8.590646 5.102966 47 H 2.697440 4.501080 4.416733 9.468503 5.611707 48 H 3.440354 5.716494 5.412538 10.249799 6.538551 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.005990 9.042598 8.998322 7.905044 6.702835 27 C 8.679131 9.581445 9.338050 8.132277 7.057062 28 C 10.062329 10.964754 10.698586 9.472673 8.421864 29 C 10.818457 11.820567 11.681277 10.510831 9.378525 30 C 10.293845 11.396493 11.419788 10.343444 9.121523 31 C 8.937337 10.064415 10.147879 9.122162 7.867842 32 H 7.956420 8.390001 8.114274 7.365466 6.877231 33 H 9.046779 10.005088 10.067379 9.182592 8.135180 34 H 5.091930 5.978563 5.818516 4.709431 3.527075 35 H 6.793373 8.061470 8.385742 7.534708 6.162455 36 H 2.942629 4.261971 5.272389 5.281476 4.281283 37 H 1.084400 2.133407 3.385695 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395675 3.872704 3.390760 2.142452 1.083569 41 H 8.239344 9.026731 8.651398 7.392882 6.419504 42 H 11.896463 12.887429 12.720137 11.530048 10.419666 43 H 11.021403 12.176222 12.282877 11.252875 9.998216 44 H 6.996863 8.149212 8.469585 7.717664 6.493497 45 H 5.341625 6.429109 6.724702 6.024327 4.851552 46 H 6.461704 7.448857 7.319244 6.159570 4.928085 47 H 6.817037 7.974607 8.117499 7.145007 5.828640 48 H 7.844167 8.946316 8.938178 7.824786 6.542696 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428897 1.384951 0.000000 30 C 2.443014 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378963 2.720509 2.394061 1.384308 32 H 5.560177 5.493272 6.270937 7.038413 7.091785 33 H 3.049555 3.542926 3.917733 3.899515 3.446028 34 H 3.196782 3.609132 4.993478 5.876979 5.634950 35 H 2.758419 4.040122 4.998659 5.055698 4.099468 36 H 7.296783 8.316169 9.604989 10.031186 9.209374 37 H 8.304617 9.118464 10.487278 11.129022 10.480082 38 H 10.013915 10.597574 11.981760 12.807442 12.337647 39 H 8.132140 8.174943 9.462298 10.593262 10.567495 40 H 5.898421 6.137857 7.480931 8.486495 8.320512 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752548 3.992748 4.928285 4.987528 4.058879 45 H 3.461352 4.469155 5.690071 6.121617 5.430934 46 H 3.332393 3.678433 4.770700 5.476156 5.248323 47 H 4.010200 4.743024 5.666771 5.989988 5.425561 48 H 2.668766 3.205890 3.956702 4.270967 3.875656 31 32 33 34 35 31 C 0.000000 32 H 6.400365 0.000000 33 H 2.984010 4.162694 0.000000 34 H 4.434794 5.024625 4.939240 0.000000 35 H 2.823827 7.125649 4.718237 3.491067 0.000000 36 H 7.845898 8.834849 8.538012 5.235769 5.212359 37 H 9.101419 8.414164 9.218474 5.622400 6.806249 38 H 10.990935 9.136439 10.836847 6.999279 8.928245 39 H 9.422673 7.413382 9.462719 4.996038 8.072215 40 H 7.124839 6.524364 7.562921 2.752529 5.623862 41 H 3.367017 5.155033 4.125741 3.169517 4.522618 42 H 3.386795 7.796917 4.661518 6.930390 6.062988 43 H 2.135598 7.884372 3.962089 6.556523 4.572165 44 H 2.821546 5.160971 2.696447 3.633613 2.562777 45 H 4.113805 4.605199 3.796813 2.539769 3.070246 46 H 4.258959 7.389619 6.179881 2.648059 3.061398 47 H 4.432715 8.586354 6.758263 3.889288 2.512527 48 H 3.076795 7.833447 5.640703 3.743052 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336609 0.000000 38 H 4.726910 2.457404 0.000000 39 H 6.291839 4.957326 4.303442 0.000000 40 H 4.747460 4.298083 4.956549 2.472128 0.000000 41 H 8.219349 8.790186 10.065172 7.333058 5.455596 42 H 11.095112 12.212093 13.878809 11.571716 9.507934 43 H 9.719355 11.123939 13.085607 11.529323 9.238730 44 H 5.985860 7.000212 8.945407 8.242366 6.075943 45 H 4.836273 5.447263 7.241118 6.598905 4.561248 46 H 5.816743 6.899189 8.475805 6.380825 4.040730 47 H 5.393051 7.007456 8.908441 7.556021 5.157820 48 H 6.714312 8.125863 9.936821 8.085834 5.700268 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475552 5.984474 4.538684 0.000000 45 H 4.538516 7.176782 6.087471 1.771965 0.000000 46 H 3.518048 6.436039 6.082757 4.762083 4.411237 47 H 4.911899 6.909450 6.005991 4.907005 4.852961 48 H 3.563898 5.172207 4.573854 4.424167 4.756210 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319167 0.0729737 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4784622210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4360060938 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000026 -0.000001 -0.000003 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3654 3550. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2802 2683. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000002009 0.000001314 2 9 0.000000493 0.000001795 0.000001268 3 9 -0.000001430 -0.000000578 -0.000000793 4 8 -0.000000236 -0.000000502 0.000000005 5 7 0.000001377 -0.000000247 0.000000133 6 7 0.000001943 -0.000001324 -0.000000355 7 7 0.000002142 -0.000001262 -0.000000367 8 7 -0.000000636 0.000000364 -0.000000061 9 7 -0.000000080 -0.000003147 -0.000001969 10 6 0.000001921 -0.000001764 -0.000000565 11 6 0.000001776 -0.000000831 -0.000000028 12 6 0.000001100 0.000000244 0.000000331 13 6 -0.000000277 0.000000749 0.000000250 14 6 -0.000000554 0.000001300 0.000000646 15 6 -0.000001806 0.000001480 0.000000485 16 6 0.000000006 0.000000948 0.000000754 17 6 0.000000121 0.000001305 0.000000839 18 6 0.000000022 0.000000451 0.000000282 19 6 -0.000000233 -0.000002388 -0.000001721 20 6 -0.000000154 -0.000000238 -0.000000200 21 6 0.000000427 -0.000000468 -0.000000043 22 6 0.000000438 -0.000001134 -0.000000599 23 6 0.000000031 -0.000001838 -0.000001030 24 6 -0.000000667 -0.000001630 -0.000001222 25 6 -0.000000275 -0.000001016 -0.000000817 26 6 -0.000000327 0.000000608 0.000000228 27 6 -0.000000729 -0.000000077 -0.000000377 28 6 -0.000001296 0.000000085 0.000000038 29 6 -0.000000826 0.000000799 0.000000159 30 6 -0.000000209 0.000001345 0.000000733 31 6 -0.000000236 0.000001235 0.000000786 32 1 0.000002291 -0.000002404 -0.000001009 33 1 0.000001791 0.000000068 0.000000380 34 1 -0.000000400 -0.000000345 -0.000000381 35 1 -0.000000308 0.000001735 0.000001069 36 1 0.000000473 0.000001453 0.000001047 37 1 0.000000929 0.000000070 0.000000332 38 1 0.000000825 -0.000001166 -0.000000508 39 1 -0.000000970 -0.000002195 -0.000001658 40 1 -0.000000960 -0.000000915 -0.000000790 41 1 -0.000001119 -0.000000545 -0.000000628 42 1 -0.000000995 0.000000805 0.000000312 43 1 -0.000000118 0.000001914 0.000001212 44 1 0.000001320 0.000000804 0.000000880 45 1 0.000001237 0.000000302 0.000000412 46 1 -0.000001955 0.000000764 0.000000039 47 1 -0.000001965 0.000001918 0.000000720 48 1 -0.000001884 0.000001466 0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003147 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000409 RMS 0.000000094 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -8.82D-11 DEPred=-1.64D-11 R= 5.37D+00 Trust test= 5.37D+00 RLast= 5.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00029 0.00158 0.00297 0.00512 0.00811 Eigenvalues --- 0.00831 0.01004 0.01343 0.01577 0.01678 Eigenvalues --- 0.01864 0.01968 0.02036 0.02109 0.02121 Eigenvalues --- 0.02155 0.02170 0.02173 0.02195 0.02209 Eigenvalues --- 0.02216 0.02223 0.02242 0.02244 0.02260 Eigenvalues --- 0.02275 0.02294 0.02331 0.02405 0.02493 Eigenvalues --- 0.02755 0.03019 0.03507 0.03810 0.04317 Eigenvalues --- 0.04728 0.05010 0.05378 0.05564 0.05632 Eigenvalues --- 0.05767 0.06520 0.06561 0.06792 0.07332 Eigenvalues --- 0.07822 0.08465 0.08719 0.09415 0.11873 Eigenvalues --- 0.14281 0.14761 0.15456 0.15899 0.15978 Eigenvalues --- 0.15992 0.15999 0.16001 0.16002 0.16006 Eigenvalues --- 0.16022 0.16026 0.16161 0.17234 0.18335 Eigenvalues --- 0.19452 0.19614 0.21219 0.21668 0.22002 Eigenvalues --- 0.22554 0.22897 0.23119 0.23356 0.23784 Eigenvalues --- 0.24008 0.24486 0.24816 0.24885 0.24955 Eigenvalues --- 0.25076 0.25485 0.25855 0.26122 0.27006 Eigenvalues --- 0.27379 0.29070 0.29439 0.30218 0.31439 Eigenvalues --- 0.31632 0.33028 0.34103 0.34540 0.34577 Eigenvalues --- 0.34621 0.34716 0.35033 0.35129 0.35383 Eigenvalues --- 0.35422 0.35504 0.35561 0.35593 0.35603 Eigenvalues --- 0.35767 0.35913 0.36014 0.36149 0.36713 Eigenvalues --- 0.38691 0.40102 0.40701 0.41869 0.42482 Eigenvalues --- 0.42828 0.43814 0.44654 0.45796 0.46255 Eigenvalues --- 0.46655 0.46819 0.47036 0.47121 0.47734 Eigenvalues --- 0.48014 0.48474 0.49187 0.50033 0.52289 Eigenvalues --- 0.53314 0.53426 0.53872 0.55797 0.59659 Eigenvalues --- 0.62294 0.67382 1.28161 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-5.52877829D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.19068 0.25666 0.18384 0.24031 0.12852 Iteration 1 RMS(Cart)= 0.00000901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.180879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992891 7.927656 6.677170 2 9 0 -2.007180 10.812280 2.835667 3 9 0 2.411866 9.469686 -0.000252 4 8 0 1.072985 8.393456 4.471031 5 7 0 1.117283 11.169571 5.084513 6 7 0 2.151593 10.906417 5.915062 7 7 0 2.699947 12.550492 4.462597 8 7 0 -0.511361 7.358181 6.486195 9 7 0 3.789771 4.281979 11.978683 10 6 0 3.071503 11.759051 5.503579 11 6 0 1.464386 12.145048 4.227302 12 6 0 -0.104905 10.396111 5.145252 13 6 0 -0.064505 9.169013 4.193343 14 6 0 -1.365187 8.319384 4.372094 15 6 0 -1.373689 7.104169 3.433484 16 6 0 -1.499350 7.859265 5.800298 17 6 0 -2.209248 7.235673 8.040494 18 6 0 -0.890926 7.007128 7.765303 19 6 0 2.997858 4.744338 11.268499 20 6 0 0.109709 6.429037 8.681392 21 6 0 -0.108373 6.398542 10.064213 22 6 0 0.832843 5.843716 10.916370 23 6 0 2.017532 5.316264 10.389659 24 6 0 2.251303 5.349001 9.010577 25 6 0 1.300629 5.902656 8.167358 26 6 0 0.062362 9.652419 2.751274 27 6 0 1.187885 9.325572 1.997021 28 6 0 1.313115 9.799841 0.701463 29 6 0 0.352740 10.600408 0.105759 30 6 0 -0.775798 10.932645 0.846851 31 6 0 -0.899413 10.457758 2.141266 32 1 0 4.042488 11.816339 5.974864 33 1 0 0.795125 12.524399 3.468610 34 1 0 0.904888 7.946718 5.320351 35 1 0 -2.219816 8.956940 4.135775 36 1 0 -2.757759 7.022058 8.945715 37 1 0 -1.011548 6.825687 10.485812 38 1 0 0.658264 5.825579 11.985927 39 1 0 3.170032 4.940509 8.605501 40 1 0 1.475457 5.924325 7.098206 41 1 0 1.961246 8.705600 2.430012 42 1 0 0.485219 10.953984 -0.909461 43 1 0 -1.559166 11.555898 0.432584 44 1 0 -0.946188 11.045182 4.900591 45 1 0 -0.210386 10.061387 6.177542 46 1 0 -0.494462 6.482329 3.614606 47 1 0 -2.270250 6.502743 3.599901 48 1 0 -1.364990 7.426572 2.389908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904063 0.000000 3 F 8.727956 5.419683 0.000000 4 O 4.649233 4.244119 4.789911 0.000000 5 N 5.471755 3.866164 5.515468 2.843438 0.000000 6 N 5.993292 5.175609 6.092855 3.092506 1.352354 7 N 7.660506 5.274971 5.430596 4.464082 2.190559 8 N 2.553187 5.243532 7.421435 2.764567 4.375373 9 N 9.348877 12.642951 13.126531 8.980534 10.104984 10 C 7.268685 5.814391 5.997372 4.048143 2.083766 11 C 6.607236 3.970477 5.091905 3.779820 1.344189 12 C 4.096402 3.020931 5.802466 2.419221 1.447644 13 C 4.035568 2.884024 4.879453 1.404452 2.488581 14 C 2.848902 2.997882 5.891243 2.441303 3.846266 15 C 3.717720 3.809040 5.631753 2.953808 5.045625 16 C 1.733276 4.215119 7.178959 2.944354 4.279865 17 C 1.718019 6.318479 9.539345 4.985437 5.939628 18 C 2.539618 6.326652 8.790704 4.078122 5.342797 19 C 8.191635 11.531825 12.233440 7.951526 9.113828 20 C 3.986087 7.607006 9.482427 4.744890 6.035347 21 C 4.704327 8.679772 10.820212 6.054666 7.004453 22 C 6.078640 9.902026 11.610927 6.935506 7.902924 23 C 6.760642 10.171887 11.196279 6.737316 7.950863 24 C 6.292521 9.279634 9.909635 5.591477 7.111892 25 C 4.975500 7.966990 8.981559 4.463041 6.105566 26 C 5.265172 2.373900 3.622770 2.358795 2.976342 27 C 6.429374 3.622440 2.346912 2.646275 3.596933 28 C 7.599726 4.074827 1.344865 4.030537 4.596263 29 C 7.843487 3.614763 2.351546 4.944187 5.069167 30 C 6.923733 2.342259 3.608190 4.795849 4.647329 31 C 5.599865 1.354631 4.065336 3.685038 3.638192 32 H 8.069179 6.889206 6.623271 4.774473 3.125357 33 H 6.765646 3.344380 4.896746 4.259900 2.133187 34 H 4.127226 4.781760 5.735785 0.974256 3.238443 35 H 2.848818 2.275474 6.230739 3.357447 4.114859 36 H 2.453913 7.229235 10.618203 6.047986 6.864888 37 H 4.432359 8.683831 11.343193 6.555971 7.250881 38 H 6.777356 10.756348 12.650025 7.952336 8.740622 39 H 7.114993 9.724824 9.754345 5.780509 7.443947 40 H 4.914951 7.361393 7.989653 3.627759 5.629907 41 H 6.571683 4.511215 2.587097 2.247710 3.718844 42 H 8.877661 4.500901 2.596492 5.987609 6.031061 43 H 7.363054 2.555091 4.506521 5.765268 5.380805 44 H 4.130884 2.333207 6.146298 3.360541 2.075382 45 H 3.541860 3.867872 6.737318 2.709468 2.045846 46 H 4.208374 4.652262 5.517087 2.615867 5.169969 47 H 3.467300 4.384674 6.609544 3.938386 5.954724 48 H 4.613216 3.474785 4.914451 3.348083 5.237615 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472974 6.431760 0.000000 9 N 9.128762 11.227091 7.624315 0.000000 10 C 1.320052 1.359440 5.759349 9.917131 0.000000 11 C 2.203405 1.321499 5.649802 11.283579 2.088229 12 C 2.438197 3.602023 3.345498 9.962274 3.474992 13 C 3.300603 4.375967 2.955667 9.967451 4.273121 14 C 4.630468 5.868200 2.474339 10.036654 5.726760 15 C 5.748299 6.878664 3.182323 10.375283 6.761135 16 C 4.756858 6.436703 1.302944 8.885056 6.015735 17 C 6.083482 8.071483 2.305141 7.760275 7.401568 18 C 5.280604 7.384519 1.379647 6.862064 6.587641 19 C 8.206502 10.360748 6.482069 1.159855 9.079974 20 C 5.645246 7.872724 2.463316 5.387471 6.876028 21 C 6.530225 8.781301 3.726328 4.831207 7.723085 22 C 7.237619 9.493056 4.871031 3.508697 8.324728 23 C 7.161689 9.377089 5.079543 2.595298 8.154393 24 C 6.362155 8.529178 4.247543 3.509284 7.352584 25 C 5.552891 7.738027 2.868478 4.832041 6.673011 26 C 3.993364 4.276016 4.420669 11.308416 4.589991 27 C 4.333458 4.331917 5.187557 11.482213 4.665382 28 C 5.395292 4.861637 6.538619 12.796731 5.476381 29 C 6.089131 5.319233 7.208929 13.881716 6.153908 30 C 5.852954 5.269900 6.681985 13.747489 6.096703 31 C 4.873548 4.766917 5.351296 12.526111 5.363458 32 H 2.099290 2.151360 6.393291 9.637235 1.080834 33 H 3.231563 2.148729 6.123931 12.219932 3.147817 34 H 3.266156 5.015248 1.926481 8.129345 4.388812 35 H 5.106422 6.101188 3.316523 10.930764 6.141723 36 H 6.955202 8.969308 3.347913 7.718619 8.262426 37 H 6.895619 9.100972 4.065793 5.634871 8.113693 38 H 8.056075 10.295311 5.827859 3.491288 9.113213 39 H 6.623273 8.677354 4.887663 3.492291 7.491605 40 H 5.165097 7.235461 2.525460 5.645565 6.255735 41 H 4.126185 4.411381 4.937807 10.681247 4.472477 42 H 7.025182 6.026015 8.283640 14.884218 6.961615 43 H 6.652002 5.947290 7.440761 14.657197 6.870178 44 H 3.262615 3.968891 4.036978 10.875183 4.124929 45 H 2.522284 4.196035 2.737367 9.113509 3.755939 46 H 5.645021 6.909843 3.002237 9.651631 6.642900 47 H 6.656201 7.875428 3.486569 10.576372 7.732211 48 H 6.074734 6.861072 4.184845 11.331576 6.938861 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345959 1.553555 0.000000 14 C 4.760583 2.549290 1.563840 0.000000 15 C 5.839116 3.921332 2.560260 1.535516 0.000000 16 C 5.442975 2.968021 2.521215 1.506478 2.487523 17 C 7.220663 4.774836 4.810229 3.917145 4.684015 18 C 6.668071 4.355193 4.256245 3.668897 4.359717 19 C 10.329593 8.891785 8.888963 8.909406 9.277213 20 C 7.372031 5.318649 5.261217 4.931407 5.495163 21 C 8.340589 6.338514 6.491884 6.137543 6.787158 22 C 9.211366 7.410094 7.553935 7.334018 7.902602 23 C 9.214819 7.603512 7.587680 7.528121 7.942629 24 C 8.347766 6.779806 6.569719 6.589210 6.879328 25 C 7.383651 5.594622 5.322169 5.229835 5.568229 26 C 3.218312 2.512406 1.526217 2.538097 3.003536 27 C 3.605558 3.567733 2.533145 3.629265 3.682353 28 C 4.237265 4.702507 3.806442 4.778973 4.685030 29 C 4.539690 5.064352 4.351014 5.133805 5.126207 30 C 4.232706 4.383402 3.849070 4.427624 4.658903 31 C 3.575757 3.107888 2.562997 3.125089 3.625097 32 H 3.131873 4.461633 5.200918 6.636303 7.615651 33 H 1.080478 2.854959 3.538759 4.813043 5.838140 34 H 4.374216 2.655159 1.924545 2.488234 3.076047 35 H 4.872961 2.750110 2.166484 1.092115 2.154508 36 H 8.144627 5.732834 5.869248 4.953818 5.683932 37 H 8.578740 6.487797 6.781094 6.303470 7.067109 38 H 10.039013 8.262386 8.510307 8.263405 8.883012 39 H 8.601351 7.243075 6.914450 7.064470 7.216411 40 H 6.851248 5.129176 4.619277 4.608389 4.789557 41 H 3.912407 3.807799 2.725391 3.871176 3.833188 42 H 5.363183 6.108929 5.433868 6.185462 6.094077 43 H 4.887622 5.066479 4.698354 5.102195 5.371936 44 H 2.733841 1.090371 2.190337 2.807997 4.226907 45 H 3.309069 1.090316 2.180518 2.761844 4.198603 46 H 6.023194 4.220465 2.781739 2.169498 1.092031 47 H 6.795347 4.715415 3.510909 2.171545 1.092350 48 H 5.800465 4.242392 2.824843 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734912 6.613676 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227616 0.000000 21 C 4.716938 3.034782 2.503548 3.719592 1.400245 22 C 5.972919 4.411635 3.775464 2.453552 2.420878 23 C 6.316451 5.202728 4.266778 1.435443 2.792173 24 C 5.538476 4.939343 3.764797 2.453808 2.421005 25 C 4.155860 3.756629 2.486849 3.720130 1.399856 26 C 3.866638 6.243134 5.748636 10.259119 6.749721 27 C 4.882234 7.240978 6.555130 10.498763 7.364319 28 C 6.137908 8.534833 7.909165 11.834641 8.745843 29 C 6.585733 8.991398 8.551432 12.880099 9.539438 30 C 5.874167 8.214066 7.955371 12.694344 9.080013 31 C 4.527759 6.848240 6.598236 11.451562 7.747397 32 H 6.811819 8.020819 7.118480 8.895338 7.198269 33 H 5.697794 7.609139 7.193374 11.234752 8.049617 34 H 2.453234 4.195546 3.175779 7.072216 3.772567 35 H 2.120047 4.267284 4.329110 9.790092 5.699089 36 H 3.489721 1.079778 2.208769 6.611389 2.940054 37 H 4.822890 2.753571 2.729219 4.584751 2.161129 38 H 6.859532 5.077147 4.648625 2.675348 3.403678 39 H 6.179922 5.875684 4.633382 2.675759 3.403976 40 H 3.778629 4.023008 2.686494 4.593628 2.150926 41 H 4.904165 7.143614 6.283711 9.740894 6.905844 42 H 7.650925 10.059209 9.629277 13.898768 10.611343 43 H 6.517747 8.773098 8.654861 13.586054 9.854577 44 H 3.356416 5.095751 4.951315 9.788074 6.059552 45 H 2.579357 3.930738 3.508935 8.030049 4.423313 46 H 2.771823 4.805882 4.202485 8.590634 5.102958 47 H 2.697441 4.501086 4.416731 9.468493 5.611701 48 H 3.440354 5.716497 5.412535 10.249790 6.538546 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426689 1.399139 0.000000 25 C 2.414384 2.789152 2.407578 1.386122 0.000000 26 C 8.005994 9.042602 8.998325 7.905045 6.702834 27 C 8.679135 9.581449 9.338053 8.132278 7.057062 28 C 10.062334 10.964758 10.698589 9.472674 8.421864 29 C 10.818461 11.820572 11.681280 10.510832 9.378525 30 C 10.293849 11.396497 11.419791 10.343444 9.121522 31 C 8.937341 10.064420 10.147882 9.122162 7.867841 32 H 7.956441 8.390026 8.114298 7.365484 6.877243 33 H 9.046790 10.005103 10.067393 9.182602 8.135185 34 H 5.091933 5.978566 5.818518 4.709431 3.527074 35 H 6.793378 8.061474 8.385745 7.534708 6.162455 36 H 2.942628 4.261971 5.272392 5.281480 4.281287 37 H 1.084400 2.133407 3.385694 3.873385 3.401966 38 H 2.146858 1.083862 2.157564 3.408461 3.872989 39 H 3.873195 3.408571 2.157005 1.083981 2.147642 40 H 3.395674 3.872704 3.390760 2.142452 1.083569 41 H 8.239349 9.026736 8.651402 7.392883 6.419505 42 H 11.896467 12.887434 12.720141 11.530049 10.419666 43 H 11.021407 12.176227 12.282880 11.252875 9.998215 44 H 6.996871 8.149221 8.469593 7.717669 6.493499 45 H 5.341634 6.429119 6.724711 6.024332 4.851554 46 H 6.461696 7.448847 7.319233 6.159558 4.928075 47 H 6.817031 7.974599 8.117489 7.144997 5.828632 48 H 7.844163 8.946310 8.938169 7.824777 6.542688 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443014 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384308 32 H 5.560170 5.493261 6.270925 7.038403 7.091778 33 H 3.049555 3.542927 3.917732 3.899514 3.446027 34 H 3.196782 3.609134 4.993479 5.876980 5.634950 35 H 2.758417 4.040122 4.998657 5.055695 4.099465 36 H 7.296778 8.316167 9.604987 10.031182 9.209368 37 H 8.304623 9.118470 10.487284 11.129029 10.480088 38 H 10.013921 10.597580 11.981766 12.807448 12.337653 39 H 8.132139 8.174943 9.462297 10.593262 10.567494 40 H 5.898418 6.137855 7.480929 8.486492 8.320508 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147681 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752549 3.992749 4.928285 4.987529 4.058880 45 H 3.461352 4.469154 5.690070 6.121617 5.430934 46 H 3.332396 3.678438 4.770705 5.476160 5.248327 47 H 4.010200 4.743025 5.666772 5.989988 5.425560 48 H 2.668766 3.205890 3.956703 4.270968 3.875658 31 32 33 34 35 31 C 0.000000 32 H 6.400359 0.000000 33 H 2.984008 4.162694 0.000000 34 H 4.434794 5.024628 4.939246 0.000000 35 H 2.823824 7.125648 4.718235 3.491066 0.000000 36 H 7.845891 8.834843 8.537998 5.235766 5.212358 37 H 9.101426 8.414186 9.218487 5.622404 6.806256 38 H 10.990941 9.136469 10.836863 6.999283 8.928251 39 H 9.422672 7.413399 9.462728 4.996037 8.072214 40 H 7.124835 6.524368 7.562922 2.752525 5.623860 41 H 3.367017 5.155022 4.125742 3.169519 4.522618 42 H 3.386795 7.796906 4.661518 6.930391 6.062985 43 H 2.135598 7.884365 3.962087 6.556523 4.572161 44 H 2.821547 5.160972 2.696446 3.633615 2.562777 45 H 4.113804 4.605200 3.796813 2.539771 3.070248 46 H 4.258962 7.389614 6.179883 2.648052 3.061399 47 H 4.432714 8.586351 6.758262 3.889282 2.512526 48 H 3.076796 7.833440 5.640703 3.743045 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726908 2.457404 0.000000 39 H 6.291844 4.957325 4.303441 0.000000 40 H 4.747466 4.298083 4.956549 2.472128 0.000000 41 H 8.219349 8.790193 10.065177 7.333058 5.455595 42 H 11.095108 12.212100 13.878815 11.571715 9.507932 43 H 9.719348 11.123945 13.085613 11.529322 9.238726 44 H 5.985846 7.000222 8.945419 8.242370 6.075941 45 H 4.836260 5.447275 7.241130 6.598910 4.561247 46 H 5.816747 6.899184 8.475795 6.380812 4.040720 47 H 5.393059 7.007453 8.908433 7.556010 5.157813 48 H 6.714316 8.125862 9.936816 8.085822 5.700259 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518510 0.000000 44 H 4.475553 5.984475 4.538684 0.000000 45 H 4.538516 7.176782 6.087471 1.771965 0.000000 46 H 3.518053 6.436043 6.082759 4.762084 4.411235 47 H 4.911902 6.909449 6.005990 4.907004 4.852960 48 H 3.563897 5.172209 4.573856 4.424168 4.756209 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319170 0.0729736 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4786307430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4361745992 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000018 0.000004 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3673 3560. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3670 3559. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001808 0.000001287 2 9 0.000000362 0.000001923 0.000001270 3 9 -0.000001633 -0.000000534 -0.000000678 4 8 -0.000000421 -0.000000385 -0.000000507 5 7 0.000001534 -0.000000690 0.000000095 6 7 0.000001696 -0.000001251 -0.000000356 7 7 0.000002142 -0.000001482 -0.000000563 8 7 -0.000000379 0.000000544 0.000000137 9 7 -0.000000100 -0.000003082 -0.000001972 10 6 0.000001902 -0.000001608 -0.000000555 11 6 0.000001803 -0.000000390 0.000000165 12 6 0.000001253 0.000000548 0.000000442 13 6 -0.000000076 0.000000350 0.000000514 14 6 -0.000000461 0.000001338 0.000000589 15 6 -0.000001904 0.000001344 0.000000451 16 6 -0.000000099 0.000000978 0.000000773 17 6 0.000000100 0.000001147 0.000000937 18 6 -0.000000074 0.000000514 0.000000164 19 6 -0.000000125 -0.000002480 -0.000001657 20 6 -0.000000198 -0.000000305 -0.000000156 21 6 0.000000483 -0.000000315 -0.000000003 22 6 0.000000278 -0.000001022 -0.000000562 23 6 0.000000039 -0.000001818 -0.000001066 24 6 -0.000000703 -0.000001621 -0.000001423 25 6 -0.000000332 -0.000001171 -0.000000820 26 6 -0.000000135 0.000000627 0.000000234 27 6 -0.000000883 -0.000000111 -0.000000232 28 6 -0.000001035 0.000000008 -0.000000262 29 6 -0.000000850 0.000000843 0.000000297 30 6 -0.000000251 0.000001376 0.000000758 31 6 -0.000000138 0.000001175 0.000000600 32 1 0.000002269 -0.000002414 -0.000000980 33 1 0.000001805 0.000000018 0.000000373 34 1 -0.000000457 -0.000000273 -0.000000283 35 1 -0.000000271 0.000001696 0.000001119 36 1 0.000000467 0.000001385 0.000001059 37 1 0.000000922 0.000000139 0.000000317 38 1 0.000000852 -0.000001110 -0.000000484 39 1 -0.000000962 -0.000002248 -0.000001668 40 1 -0.000000964 -0.000000954 -0.000000833 41 1 -0.000001123 -0.000000597 -0.000000576 42 1 -0.000000966 0.000000801 0.000000297 43 1 -0.000000108 0.000001931 0.000001224 44 1 0.000001336 0.000000782 0.000000917 45 1 0.000001204 0.000000331 0.000000381 46 1 -0.000001955 0.000000824 0.000000065 47 1 -0.000001953 0.000001928 0.000000716 48 1 -0.000001881 0.000001501 0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003082 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000293 RMS 0.000000076 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= 8.64D-12 DEPred=-1.18D-11 R=-7.32D-01 Trust test=-7.32D-01 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00041 0.00296 0.00483 0.00747 0.00783 Eigenvalues --- 0.00861 0.01084 0.01195 0.01291 0.01606 Eigenvalues --- 0.01834 0.01920 0.02036 0.02053 0.02133 Eigenvalues --- 0.02144 0.02169 0.02179 0.02205 0.02209 Eigenvalues --- 0.02217 0.02223 0.02243 0.02247 0.02256 Eigenvalues --- 0.02274 0.02292 0.02326 0.02403 0.02435 Eigenvalues --- 0.02524 0.03028 0.03383 0.04000 0.04311 Eigenvalues --- 0.04577 0.04879 0.05444 0.05568 0.05638 Eigenvalues --- 0.05714 0.06314 0.06594 0.06967 0.07034 Eigenvalues --- 0.08058 0.08500 0.08562 0.09357 0.10494 Eigenvalues --- 0.13914 0.14767 0.15483 0.15943 0.15968 Eigenvalues --- 0.15981 0.15994 0.16001 0.16003 0.16006 Eigenvalues --- 0.16022 0.16023 0.16171 0.17585 0.17616 Eigenvalues --- 0.19145 0.19514 0.20729 0.21913 0.22161 Eigenvalues --- 0.22548 0.22941 0.23420 0.23551 0.23830 Eigenvalues --- 0.24371 0.24687 0.24770 0.24938 0.25007 Eigenvalues --- 0.25213 0.25845 0.25857 0.26475 0.26991 Eigenvalues --- 0.27397 0.28148 0.29201 0.30024 0.31363 Eigenvalues --- 0.32081 0.33093 0.34192 0.34461 0.34591 Eigenvalues --- 0.34622 0.34744 0.34932 0.35147 0.35351 Eigenvalues --- 0.35459 0.35507 0.35562 0.35595 0.35636 Eigenvalues --- 0.35798 0.35906 0.36033 0.36176 0.36927 Eigenvalues --- 0.38803 0.39790 0.40755 0.41494 0.42581 Eigenvalues --- 0.42866 0.43817 0.44895 0.45803 0.46373 Eigenvalues --- 0.46651 0.46929 0.47044 0.47249 0.47710 Eigenvalues --- 0.47986 0.48561 0.49754 0.49900 0.52362 Eigenvalues --- 0.53124 0.53346 0.53718 0.55688 0.59548 Eigenvalues --- 0.62129 0.67349 1.27852 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-4.46264138D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.21073 0.33057 0.26395 0.02994 0.16481 Iteration 1 RMS(Cart)= 0.00000992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 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=-8.688179D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992896 7.927636 6.677163 2 9 0 -2.007175 10.812288 2.835674 3 9 0 2.411857 9.469679 -0.000258 4 8 0 1.072984 8.393448 4.471025 5 7 0 1.117292 11.169567 5.084511 6 7 0 2.151605 10.906410 5.915056 7 7 0 2.699951 12.550492 4.462596 8 7 0 -0.511360 7.358186 6.486197 9 7 0 3.789771 4.281994 11.978691 10 6 0 3.071512 11.759047 5.503574 11 6 0 1.464391 12.145047 4.227302 12 6 0 -0.104898 10.396109 5.145254 13 6 0 -0.064504 9.169012 4.193343 14 6 0 -1.365188 8.319387 4.372096 15 6 0 -1.373697 7.104174 3.433482 16 6 0 -1.499351 7.859265 5.800299 17 6 0 -2.209253 7.235652 8.040488 18 6 0 -0.890928 7.007122 7.765302 19 6 0 2.997858 4.744350 11.268505 20 6 0 0.109708 6.429035 8.681392 21 6 0 -0.108379 6.398536 10.064213 22 6 0 0.832837 5.843713 10.916372 23 6 0 2.017532 5.316273 10.389663 24 6 0 2.251309 5.349016 9.010582 25 6 0 1.300634 5.902665 8.167361 26 6 0 0.062362 9.652419 2.751275 27 6 0 1.187882 9.325568 1.997018 28 6 0 1.313110 9.799838 0.701460 29 6 0 0.352737 10.600410 0.105760 30 6 0 -0.775797 10.932652 0.846855 31 6 0 -0.899411 10.457764 2.141271 32 1 0 4.042498 11.816336 5.974856 33 1 0 0.795127 12.524399 3.468613 34 1 0 0.904889 7.946715 5.320347 35 1 0 -2.219816 8.956946 4.135779 36 1 0 -2.757766 7.022027 8.945705 37 1 0 -1.011559 6.825674 10.485808 38 1 0 0.658253 5.825571 11.985927 39 1 0 3.170043 4.940532 8.605508 40 1 0 1.475467 5.924339 7.098209 41 1 0 1.961240 8.705592 2.430006 42 1 0 0.485214 10.953986 -0.909460 43 1 0 -1.559164 11.555908 0.432591 44 1 0 -0.946179 11.045182 4.900594 45 1 0 -0.210377 10.061384 6.177544 46 1 0 -0.494472 6.482330 3.614603 47 1 0 -2.270260 6.502752 3.599898 48 1 0 -1.364996 7.426579 2.389907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904070 0.000000 3 F 8.727956 5.419683 0.000000 4 O 4.649237 4.244118 4.789909 0.000000 5 N 5.471773 3.866162 5.515469 2.843442 0.000000 6 N 5.993313 5.175607 6.092854 3.092511 1.352354 7 N 7.660524 5.274966 5.430606 4.464091 2.190558 8 N 2.553187 5.243530 7.421435 2.764567 4.375368 9 N 9.348876 12.642946 13.126536 8.980537 10.104975 10 C 7.268705 5.814388 5.997376 4.048151 2.083765 11 C 6.607252 3.970472 5.091911 3.779827 1.344190 12 C 4.096418 3.020931 5.802467 2.419223 1.447644 13 C 4.035574 2.884024 4.879452 1.404452 2.488582 14 C 2.848901 2.997882 5.891242 2.441302 3.846267 15 C 3.717710 3.809039 5.631749 2.953806 5.045625 16 C 1.733276 4.215120 7.178958 2.944355 4.279868 17 C 1.718019 6.318484 9.539346 4.985442 5.939645 18 C 2.539618 6.326652 8.790705 4.078126 5.342802 19 C 8.191634 11.531820 12.233444 7.951528 9.113821 20 C 3.986087 7.607005 9.482429 4.744893 6.035347 21 C 4.704327 8.679770 10.820217 6.054671 7.004458 22 C 6.078639 9.902024 11.610932 6.935511 7.902925 23 C 6.760641 10.171884 11.196283 6.737319 7.950857 24 C 6.292521 9.279630 9.909636 5.591475 7.111880 25 C 4.975500 7.966988 8.981559 4.463040 6.105558 26 C 5.265176 2.373900 3.622770 2.358793 2.976341 27 C 6.429376 3.622440 2.346912 2.646273 3.596933 28 C 7.599727 4.074827 1.344865 4.030535 4.596263 29 C 7.843489 3.614762 2.351546 4.944186 5.069166 30 C 6.923737 2.342259 3.608190 4.795847 4.647326 31 C 5.599871 1.354631 4.065336 3.685037 3.638189 32 H 8.069201 6.889203 6.623276 4.774483 3.125357 33 H 6.765659 3.344374 4.896754 4.259905 2.133187 34 H 4.127232 4.781760 5.735783 0.974255 3.238442 35 H 2.848818 2.275475 6.230739 3.357447 4.114860 36 H 2.453914 7.229242 10.618204 6.047991 6.864909 37 H 4.432358 8.683830 11.343198 6.555978 7.250891 38 H 6.777355 10.756347 12.650031 7.952343 8.740627 39 H 7.114993 9.724819 9.754344 5.780505 7.443929 40 H 4.914951 7.361389 7.989650 3.627753 5.629892 41 H 6.571684 4.511215 2.587097 2.247708 3.718847 42 H 8.877663 4.500901 2.596492 5.987608 6.031060 43 H 7.363059 2.555091 4.506520 5.765267 5.380802 44 H 4.130901 2.333206 6.146298 3.360542 2.075382 45 H 3.541881 3.867872 6.737319 2.709471 2.045847 46 H 4.208362 4.652262 5.517084 2.615865 5.169971 47 H 3.467285 4.384673 6.609539 3.938385 5.954725 48 H 4.613208 3.474785 4.914445 3.348080 5.237615 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472971 6.431759 0.000000 9 N 9.128754 11.227086 7.624315 0.000000 10 C 1.320052 1.359440 5.759348 9.917125 0.000000 11 C 2.203405 1.321498 5.649799 11.283573 2.088229 12 C 2.438198 3.602023 3.345492 9.962264 3.474992 13 C 3.300604 4.375971 2.955664 9.967448 4.273124 14 C 4.630470 5.868203 2.474339 10.036655 5.726763 15 C 5.748300 6.878668 3.182329 10.375293 6.761139 16 C 4.756863 6.436707 1.302944 8.885056 6.015741 17 C 6.083503 8.071501 2.305141 7.760273 7.401589 18 C 5.280612 7.384527 1.379647 6.862064 6.587651 19 C 8.206494 10.360744 6.482069 1.159855 9.079969 20 C 5.645250 7.872728 2.463316 5.387470 6.876034 21 C 6.530234 8.781310 3.726328 4.831206 7.723097 22 C 7.237625 9.493062 4.871030 3.508697 8.324736 23 C 7.161684 9.377087 5.079543 2.595298 8.154391 24 C 6.362142 8.529169 4.247543 3.509284 7.352574 25 C 5.552882 7.738022 2.868479 4.832041 6.673005 26 C 3.993362 4.276018 4.420668 11.308415 4.589991 27 C 4.333456 4.331924 5.187556 11.482215 4.665385 28 C 5.395290 4.861643 6.538619 12.796733 5.476383 29 C 6.089127 5.319234 7.208929 13.881717 6.153906 30 C 5.852950 5.269898 6.681984 13.747488 6.096699 31 C 4.873545 4.766915 5.351294 12.526109 5.363455 32 H 2.099290 2.151359 6.393292 9.637230 1.080834 33 H 3.231563 2.148729 6.123926 12.219924 3.147817 34 H 3.266156 5.015252 1.926482 8.129347 4.388816 35 H 5.106423 6.101188 3.316523 10.930763 6.141725 36 H 6.955227 8.969329 3.347913 7.718616 8.262452 37 H 6.895636 9.100986 4.065791 5.634872 8.113711 38 H 8.056085 10.295320 5.827859 3.491287 9.113225 39 H 6.623251 8.677339 4.887664 3.492291 7.491586 40 H 5.165079 7.235449 2.525461 5.645565 6.255721 41 H 4.126186 4.411392 4.937807 10.681251 4.472484 42 H 7.025179 6.026017 8.283639 14.884220 6.961613 43 H 6.651998 5.947285 7.440760 14.657195 6.870174 44 H 3.262615 3.968888 4.036972 10.875173 4.124928 45 H 2.522286 4.196035 2.737360 9.113498 3.755940 46 H 5.645023 6.909850 3.002243 9.651642 6.642906 47 H 6.656204 7.875431 3.486578 10.576385 7.732215 48 H 6.074734 6.861074 4.184850 11.331586 6.938863 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345961 1.553555 0.000000 14 C 4.760584 2.549290 1.563840 0.000000 15 C 5.839117 3.921332 2.560259 1.535516 0.000000 16 C 5.442978 2.968023 2.521216 1.506478 2.487523 17 C 7.220678 4.774848 4.810234 3.917145 4.684009 18 C 6.668076 4.355196 4.256247 3.668897 4.359719 19 C 10.329587 8.891776 8.888961 8.909407 9.277222 20 C 7.372033 5.318647 5.261218 4.931408 5.495167 21 C 8.340594 6.338514 6.491886 6.137543 6.787161 22 C 9.211369 7.410092 7.553936 7.334018 7.902607 23 C 9.214815 7.603504 7.587678 7.528122 7.942637 24 C 8.347756 6.779795 6.569715 6.589212 6.879338 25 C 7.383645 5.594613 5.322165 5.229837 5.568238 26 C 3.218313 2.512406 1.526217 2.538097 3.003535 27 C 3.605563 3.567733 2.533145 3.629265 3.682350 28 C 4.237269 4.702508 3.806442 4.778973 4.685027 29 C 4.539690 5.064352 4.351014 5.133805 5.126204 30 C 4.232702 4.383402 3.849070 4.427624 4.658901 31 C 3.575754 3.107888 2.562997 3.125090 3.625096 32 H 3.131873 4.461634 5.200921 6.636307 7.615656 33 H 1.080478 2.854958 3.538760 4.813042 5.838139 34 H 4.374217 2.655157 1.924544 2.488235 3.076051 35 H 4.872961 2.750111 2.166485 1.092115 2.154508 36 H 8.144646 5.732850 5.869254 4.953818 5.683925 37 H 8.578750 6.487801 6.781097 6.303468 7.067108 38 H 10.039019 8.262387 8.510309 8.263405 8.883016 39 H 8.601335 7.243060 6.914445 7.064472 7.216424 40 H 6.851236 5.129163 4.619271 4.608391 4.789569 41 H 3.912414 3.807800 2.725391 3.871175 3.833185 42 H 5.363184 6.108929 5.433868 6.185461 6.094074 43 H 4.887617 5.066479 4.698354 5.102195 5.371934 44 H 2.733839 1.090371 2.190336 2.807996 4.226906 45 H 3.309069 1.090316 2.180519 2.761845 4.198605 46 H 6.023197 4.220465 2.781739 2.169498 1.092030 47 H 6.795348 4.715416 3.510909 2.171545 1.092350 48 H 5.800465 4.242393 2.824843 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734912 6.613675 5.702213 0.000000 20 C 3.596572 2.537513 1.474679 4.227615 0.000000 21 C 4.716937 3.034782 2.503548 3.719592 1.400245 22 C 5.972918 4.411634 3.775464 2.453552 2.420878 23 C 6.316450 5.202726 4.266777 1.435443 2.792172 24 C 5.538477 4.939342 3.764797 2.453808 2.421005 25 C 4.155861 3.756629 2.486850 3.720129 1.399857 26 C 3.866639 6.243138 5.748637 10.259118 6.749721 27 C 4.882234 7.240980 6.555131 10.498764 7.364321 28 C 6.137908 8.534835 7.909166 11.834643 8.745845 29 C 6.585732 8.991401 8.551432 12.880100 9.539439 30 C 5.874167 8.214070 7.955372 12.694343 9.080014 31 C 4.527760 6.848244 6.598237 11.451560 7.747397 32 H 6.811826 8.020841 7.118492 8.895335 7.198277 33 H 5.697795 7.609151 7.193376 11.234745 8.049616 34 H 2.453237 4.195552 3.175783 7.072217 3.772571 35 H 2.120047 4.267284 4.329110 9.790091 5.699089 36 H 3.489722 1.079778 2.208768 6.611386 2.940052 37 H 4.822889 2.753570 2.729218 4.584752 2.161129 38 H 6.859531 5.077147 4.648624 2.675348 3.403678 39 H 6.179923 5.875684 4.633382 2.675759 3.403976 40 H 3.778631 4.023008 2.686495 4.593628 2.150926 41 H 4.904165 7.143615 6.283712 9.740897 6.905846 42 H 7.650925 10.059211 9.629278 13.898770 10.611344 43 H 6.517748 8.773102 8.654862 13.586052 9.854577 44 H 3.356417 5.095763 4.951316 9.788065 6.059550 45 H 2.579360 3.930754 3.508938 8.030039 4.423310 46 H 2.771822 4.805874 4.202486 8.590645 5.102963 47 H 2.697442 4.501078 4.416734 9.468505 5.611708 48 H 3.440355 5.716493 5.412537 10.249799 6.538550 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.005996 9.042604 8.998324 7.905043 6.702833 27 C 8.679138 9.581453 9.338055 8.132277 7.057061 28 C 10.062337 10.964762 10.698591 9.472673 8.421864 29 C 10.818464 11.820574 11.681280 10.510831 9.378524 30 C 10.293849 11.396497 11.419789 10.343442 9.121520 31 C 8.937342 10.064420 10.147880 9.122159 7.867839 32 H 7.956455 8.390037 8.114298 7.365475 6.877238 33 H 9.046793 10.005103 10.067388 9.182593 8.135179 34 H 5.091939 5.978570 5.818520 4.709429 3.527073 35 H 6.793376 8.061473 8.385743 7.534708 6.162455 36 H 2.942627 4.261969 5.272389 5.281478 4.281285 37 H 1.084400 2.133407 3.385695 3.873386 3.401967 38 H 2.146858 1.083863 2.157564 3.408462 3.872989 39 H 3.873196 3.408572 2.157005 1.083981 2.147642 40 H 3.395675 3.872704 3.390759 2.142451 1.083569 41 H 8.239354 9.026740 8.651404 7.392883 6.419505 42 H 11.896469 12.887437 12.720141 11.530048 10.419666 43 H 11.021407 12.176227 12.282878 11.252873 9.998213 44 H 6.996870 8.149218 8.469585 7.717658 6.493491 45 H 5.341635 6.429116 6.724702 6.024319 4.851544 46 H 6.461700 7.448853 7.319242 6.159571 4.928085 47 H 6.817035 7.974605 8.117500 7.145013 5.828645 48 H 7.844166 8.946314 8.938177 7.824786 6.542696 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443014 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384308 32 H 5.560171 5.493265 6.270927 7.038401 7.091774 33 H 3.049555 3.542932 3.917738 3.899516 3.446024 34 H 3.196781 3.609132 4.993478 5.876979 5.634949 35 H 2.758418 4.040122 4.998658 5.055696 4.099466 36 H 7.296783 8.316170 9.604990 10.031185 9.209373 37 H 8.304625 9.118474 10.487288 11.129031 10.480089 38 H 10.013923 10.597584 11.981771 12.807451 12.337654 39 H 8.132135 8.174940 9.462295 10.593260 10.567490 40 H 5.898414 6.137851 7.480926 8.486489 8.320505 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147681 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162212 1.083387 44 H 2.752548 3.992749 4.928285 4.987528 4.058878 45 H 3.461352 4.469155 5.690071 6.121617 5.430934 46 H 3.332396 3.678436 4.770703 5.476159 5.248326 47 H 4.010198 4.743022 5.666768 5.989985 5.425557 48 H 2.668765 3.205887 3.956699 4.270965 3.875656 31 32 33 34 35 31 C 0.000000 32 H 6.400356 0.000000 33 H 2.984004 4.162694 0.000000 34 H 4.434793 5.024633 4.939246 0.000000 35 H 2.823825 7.125651 4.718232 3.491067 0.000000 36 H 7.845897 8.834870 8.538014 5.235772 5.212359 37 H 9.101427 8.414208 9.218493 5.622410 6.806253 38 H 10.990942 9.136485 10.836866 6.999289 8.928248 39 H 9.422668 7.413379 9.462714 4.996033 8.072215 40 H 7.124832 6.524354 7.562911 2.752519 5.623861 41 H 3.367017 5.155029 4.125750 3.169518 4.522618 42 H 3.386795 7.796905 4.661520 6.930389 6.062986 43 H 2.135598 7.884360 3.962082 6.556522 4.572162 44 H 2.821545 5.160971 2.696442 3.633613 2.562777 45 H 4.113804 4.605202 3.796812 2.539770 3.070250 46 H 4.258962 7.389622 6.179885 2.648055 3.061399 47 H 4.432713 8.586357 6.758260 3.889286 2.512525 48 H 3.076796 7.833443 5.640702 3.743047 2.474028 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726907 2.457404 0.000000 39 H 6.291842 4.957326 4.303442 0.000000 40 H 4.747464 4.298084 4.956549 2.472128 0.000000 41 H 8.219352 8.790198 10.065184 7.333056 5.455590 42 H 11.095111 12.212102 13.878818 11.571714 9.507929 43 H 9.719353 11.123946 13.085614 11.529318 9.238724 44 H 5.985862 7.000224 8.945417 8.242356 6.075929 45 H 4.836280 5.447280 7.241130 6.598893 4.561232 46 H 5.816737 6.899183 8.475800 6.380827 4.040734 47 H 5.393048 7.007451 8.908437 7.556029 5.157830 48 H 6.714310 8.125862 9.936820 8.085835 5.700269 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518510 0.000000 44 H 4.475553 5.984474 4.538683 0.000000 45 H 4.538517 7.176782 6.087471 1.771966 0.000000 46 H 3.518051 6.436042 6.082759 4.762083 4.411236 47 H 4.911898 6.909445 6.005987 4.907003 4.852963 48 H 3.563893 5.172205 4.573855 4.424167 4.756211 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319169 0.0729736 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4782653863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4358092542 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000007 -0.000005 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1282 226. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3673 3512. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001919 0.000001528 2 9 0.000000374 0.000001940 0.000001311 3 9 -0.000001420 -0.000000557 -0.000000761 4 8 -0.000000144 -0.000000152 -0.000000353 5 7 0.000001377 -0.000000989 -0.000000149 6 7 0.000001660 -0.000000979 -0.000000113 7 7 0.000002436 -0.000001624 -0.000000792 8 7 -0.000000539 0.000000336 -0.000000173 9 7 0.000000160 -0.000003268 -0.000001776 10 6 0.000001953 -0.000001572 -0.000000535 11 6 0.000001490 -0.000000329 0.000000475 12 6 0.000001495 0.000000356 0.000000171 13 6 -0.000000392 0.000000601 0.000000386 14 6 -0.000000476 0.000001439 0.000000337 15 6 -0.000001982 0.000001256 0.000000549 16 6 0.000000042 0.000000615 0.000000740 17 6 0.000000109 0.000001394 0.000000921 18 6 0.000000013 0.000000450 0.000000277 19 6 -0.000000577 -0.000002175 -0.000001997 20 6 -0.000000170 -0.000000177 -0.000000297 21 6 0.000000411 -0.000000431 -0.000000289 22 6 0.000000569 -0.000001063 -0.000000480 23 6 0.000000149 -0.000001980 -0.000000857 24 6 -0.000000748 -0.000001813 -0.000001227 25 6 -0.000000458 -0.000000778 -0.000000754 26 6 -0.000000154 0.000000602 0.000000073 27 6 -0.000000838 0.000000032 -0.000000367 28 6 -0.000001360 0.000000120 -0.000000078 29 6 -0.000000783 0.000000777 0.000000332 30 6 -0.000000237 0.000001342 0.000000612 31 6 -0.000000245 0.000001118 0.000000588 32 1 0.000002269 -0.000002468 -0.000000986 33 1 0.000001842 0.000000066 0.000000396 34 1 -0.000000490 -0.000000497 0.000000061 35 1 -0.000000133 0.000001720 0.000001099 36 1 0.000000408 0.000001450 0.000001048 37 1 0.000001016 0.000000107 0.000000311 38 1 0.000000921 -0.000001102 -0.000000593 39 1 -0.000001056 -0.000002244 -0.000001596 40 1 -0.000001050 -0.000001029 -0.000000810 41 1 -0.000001113 -0.000000559 -0.000000567 42 1 -0.000000937 0.000000801 0.000000310 43 1 -0.000000130 0.000001902 0.000001263 44 1 0.000001262 0.000000751 0.000000996 45 1 0.000001242 0.000000363 0.000000354 46 1 -0.000001902 0.000000790 0.000000041 47 1 -0.000001961 0.000001947 0.000000747 48 1 -0.000001874 0.000001592 0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003268 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000434 RMS 0.000000116 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= 5.59D-11 DEPred=-8.69D-12 R=-6.44D+00 Trust test=-6.44D+00 RLast= 4.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00028 0.00304 0.00463 0.00669 0.00742 Eigenvalues --- 0.00997 0.01120 0.01358 0.01443 0.01585 Eigenvalues --- 0.01794 0.01865 0.02014 0.02079 0.02124 Eigenvalues --- 0.02157 0.02162 0.02180 0.02198 0.02209 Eigenvalues --- 0.02216 0.02228 0.02243 0.02244 0.02257 Eigenvalues --- 0.02274 0.02281 0.02317 0.02405 0.02495 Eigenvalues --- 0.02631 0.03042 0.03424 0.03953 0.04341 Eigenvalues --- 0.04874 0.05151 0.05454 0.05558 0.05650 Eigenvalues --- 0.05747 0.06227 0.06628 0.06815 0.07463 Eigenvalues --- 0.08074 0.08449 0.09060 0.09369 0.12320 Eigenvalues --- 0.14085 0.15157 0.15729 0.15931 0.15975 Eigenvalues --- 0.15992 0.15993 0.16002 0.16006 0.16008 Eigenvalues --- 0.16018 0.16028 0.16303 0.17984 0.18430 Eigenvalues --- 0.19301 0.19599 0.21365 0.21954 0.22188 Eigenvalues --- 0.22732 0.22945 0.23479 0.23652 0.24001 Eigenvalues --- 0.24427 0.24676 0.24743 0.24976 0.25128 Eigenvalues --- 0.25156 0.25344 0.25892 0.26180 0.27030 Eigenvalues --- 0.27096 0.28942 0.29567 0.30196 0.30985 Eigenvalues --- 0.32257 0.33130 0.34364 0.34486 0.34596 Eigenvalues --- 0.34656 0.34819 0.34908 0.35082 0.35339 Eigenvalues --- 0.35469 0.35504 0.35567 0.35600 0.35697 Eigenvalues --- 0.35832 0.35934 0.36026 0.36263 0.36994 Eigenvalues --- 0.39216 0.40018 0.40589 0.41460 0.42629 Eigenvalues --- 0.43026 0.44083 0.45513 0.45895 0.46336 Eigenvalues --- 0.46783 0.46894 0.47048 0.47488 0.47759 Eigenvalues --- 0.48003 0.48557 0.50171 0.50899 0.52480 Eigenvalues --- 0.53252 0.53460 0.53841 0.55960 0.59673 Eigenvalues --- 0.62894 0.67815 1.28120 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-8.91957143D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.12636 0.25105 0.22160 0.29633 0.10466 Iteration 1 RMS(Cart)= 0.00000718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 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3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10443 0.00000 0.00000 0.00000 0.00000 3.10443 D72 -0.02645 0.00000 0.00000 0.00000 0.00000 -0.02645 D73 2.83197 0.00000 0.00000 0.00000 0.00000 2.83197 D74 -0.30741 0.00000 0.00000 0.00000 0.00000 -0.30741 D75 -0.32082 0.00000 0.00000 0.00000 0.00000 -0.32082 D76 2.82298 0.00000 0.00000 0.00000 0.00000 2.82298 D77 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D78 -0.02757 0.00000 0.00000 0.00000 0.00000 -0.02757 D79 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D80 3.11183 0.00000 0.00000 0.00000 0.00000 3.11183 D81 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D82 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D83 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D84 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14055 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13920 D87 -3.11601 0.00000 0.00000 0.00000 0.00000 -3.11601 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13508 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10964 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02718 0.00000 0.00000 0.00000 0.00000 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02217 0.00000 0.00000 0.00000 0.00000 -0.02216 D106 3.10870 0.00000 0.00000 0.00000 0.00000 3.10870 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.619936D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992897 7.927640 6.677165 2 9 0 -2.007178 10.812285 2.835670 3 9 0 2.411861 9.469683 -0.000255 4 8 0 1.072983 8.393452 4.471030 5 7 0 1.117287 11.169564 5.084517 6 7 0 2.151596 10.906404 5.915066 7 7 0 2.699957 12.550481 4.462606 8 7 0 -0.511363 7.358181 6.486194 9 7 0 3.789778 4.282000 11.978684 10 6 0 3.071509 11.759036 5.503586 11 6 0 1.464395 12.145041 4.227309 12 6 0 -0.104903 10.396109 5.145253 13 6 0 -0.064506 9.169012 4.193343 14 6 0 -1.365189 8.319385 4.372093 15 6 0 -1.373694 7.104173 3.433479 16 6 0 -1.499354 7.859261 5.800296 17 6 0 -2.209253 7.235660 8.040490 18 6 0 -0.890929 7.007124 7.765301 19 6 0 2.997863 4.744355 11.268500 20 6 0 0.109708 6.429038 8.681390 21 6 0 -0.108375 6.398544 10.064212 22 6 0 0.832843 5.843722 10.916369 23 6 0 2.017535 5.316276 10.389659 24 6 0 2.251307 5.349014 9.010577 25 6 0 1.300631 5.902663 8.167357 26 6 0 0.062361 9.652419 2.751274 27 6 0 1.187883 9.325571 1.997019 28 6 0 1.313111 9.799841 0.701462 29 6 0 0.352738 10.600410 0.105760 30 6 0 -0.775799 10.932649 0.846853 31 6 0 -0.899414 10.457761 2.141268 32 1 0 4.042494 11.816319 5.974872 33 1 0 0.795136 12.524398 3.468617 34 1 0 0.904886 7.946717 5.320350 35 1 0 -2.219818 8.956942 4.135776 36 1 0 -2.757764 7.022039 8.945709 37 1 0 -1.011552 6.825684 10.485809 38 1 0 0.658263 5.825585 11.985926 39 1 0 3.170038 4.940525 8.605502 40 1 0 1.475460 5.924332 7.098205 41 1 0 1.961242 8.705597 2.430009 42 1 0 0.485217 10.953987 -0.909460 43 1 0 -1.559166 11.555904 0.432588 44 1 0 -0.946184 11.045182 4.900593 45 1 0 -0.210387 10.061385 6.177543 46 1 0 -0.494466 6.482333 3.614598 47 1 0 -2.270255 6.502746 3.599896 48 1 0 -1.364996 7.426579 2.389904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904069 0.000000 3 F 8.727958 5.419683 0.000000 4 O 4.649236 4.244119 4.789912 0.000000 5 N 5.471765 3.866167 5.515471 2.843435 0.000000 6 N 5.993300 5.175611 6.092859 3.092503 1.352354 7 N 7.660517 5.274975 5.430602 4.464079 2.190559 8 N 2.553187 5.243531 7.421435 2.764566 4.375367 9 N 9.348876 12.642943 13.126526 8.980528 10.104963 10 C 7.268693 5.814394 5.997378 4.048139 2.083766 11 C 6.607247 3.970481 5.091909 3.779818 1.344189 12 C 4.096413 3.020931 5.802467 2.419221 1.447643 13 C 4.035573 2.884024 4.879453 1.404452 2.488581 14 C 2.848904 2.997882 5.891242 2.441303 3.846266 15 C 3.717716 3.809038 5.631750 2.953809 5.045624 16 C 1.733277 4.215120 7.178959 2.944355 4.279866 17 C 1.718019 6.318483 9.539347 4.985439 5.939633 18 C 2.539618 6.326651 8.790704 4.078122 5.342794 19 C 8.191634 11.531818 12.233436 7.951520 9.113809 20 C 3.986087 7.607003 9.482426 4.744887 6.035337 21 C 4.704327 8.679768 10.820212 6.054664 7.004444 22 C 6.078639 9.902022 11.610925 6.935502 7.902911 23 C 6.760641 10.171882 11.196277 6.737312 7.950846 24 C 6.292520 9.279628 9.909631 5.591470 7.111874 25 C 4.975499 7.966986 8.981556 4.463036 6.105551 26 C 5.265176 2.373900 3.622769 2.358795 2.976343 27 C 6.429377 3.622440 2.346912 2.646276 3.596934 28 C 7.599728 4.074826 1.344865 4.030537 4.596266 29 C 7.843490 3.614763 2.351546 4.944188 5.069171 30 C 6.923738 2.342259 3.608190 4.795850 4.647333 31 C 5.599870 1.354631 4.065336 3.685039 3.638195 32 H 8.069186 6.889209 6.623278 4.774469 3.125357 33 H 6.765660 3.344386 4.896750 4.259899 2.133187 34 H 4.127229 4.781760 5.735786 0.974256 3.238437 35 H 2.848820 2.275475 6.230739 3.357448 4.114860 36 H 2.453914 7.229240 10.618204 6.047988 6.864895 37 H 4.432359 8.683828 11.343193 6.555971 7.250876 38 H 6.777356 10.756344 12.650023 7.952333 8.740610 39 H 7.114992 9.724818 9.754341 5.780502 7.443927 40 H 4.914950 7.361389 7.989649 3.627753 5.629892 41 H 6.571685 4.511214 2.587097 2.247710 3.718844 42 H 8.877664 4.500901 2.596492 5.987610 6.031065 43 H 7.363058 2.555090 4.506521 5.765269 5.380809 44 H 4.130897 2.333207 6.146298 3.360541 2.075383 45 H 3.541871 3.867871 6.737320 2.709469 2.045846 46 H 4.208371 4.652259 5.517080 2.615865 5.169966 47 H 3.467293 4.384675 6.609540 3.938386 5.954723 48 H 4.613212 3.474782 4.914447 3.348085 5.237614 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472966 6.431754 0.000000 9 N 9.128736 11.227062 7.624313 0.000000 10 C 1.320052 1.359440 5.759341 9.917099 0.000000 11 C 2.203405 1.321499 5.649797 11.283556 2.088229 12 C 2.438197 3.602022 3.345495 9.962261 3.474992 13 C 3.300602 4.375967 2.955665 9.967444 4.273120 14 C 4.630466 5.868201 2.474339 10.036652 5.726759 15 C 5.748296 6.878663 3.182327 10.375289 6.761134 16 C 4.756857 6.436705 1.302944 8.885054 6.015735 17 C 6.083485 8.071488 2.305141 7.760274 7.401571 18 C 5.280598 7.384515 1.379647 6.862064 6.587635 19 C 8.206477 10.360721 6.482068 1.159855 9.079945 20 C 5.645233 7.872712 2.463316 5.387470 6.876015 21 C 6.530213 8.781290 3.726327 4.831207 7.723072 22 C 7.237602 9.493039 4.871030 3.508697 8.324709 23 C 7.161668 9.377067 5.079542 2.595298 8.154368 24 C 6.362131 8.529153 4.247542 3.509283 7.352557 25 C 5.552871 7.738008 2.868478 4.832041 6.672989 26 C 3.993365 4.276017 4.420669 11.308410 4.589992 27 C 4.333459 4.331920 5.187557 11.482208 4.665384 28 C 5.395295 4.861642 6.538618 12.796725 5.476386 29 C 6.089135 5.319240 7.208929 13.881710 6.153914 30 C 5.852958 5.269907 6.681984 13.747483 6.096709 31 C 4.873551 4.766923 5.351295 12.526104 5.363462 32 H 2.099289 2.151360 6.393282 9.637198 1.080834 33 H 3.231563 2.148728 6.123928 12.219911 3.147817 34 H 3.266148 5.015242 1.926480 8.129339 4.388805 35 H 5.106421 6.101190 3.316522 10.930761 6.141724 36 H 6.955207 8.969314 3.347914 7.718618 8.262431 37 H 6.895612 9.100965 4.065792 5.634871 8.113685 38 H 8.056060 10.295294 5.827858 3.491288 9.113195 39 H 6.623245 8.677326 4.887662 3.492290 7.491573 40 H 5.165076 7.235442 2.525459 5.645565 6.255713 41 H 4.126186 4.411381 4.937807 10.681242 4.472478 42 H 7.025186 6.026023 8.283639 14.884212 6.961621 43 H 6.652005 5.947298 7.440760 14.657190 6.870184 44 H 3.262616 3.968892 4.036976 10.875171 4.124930 45 H 2.522284 4.196035 2.737364 9.113498 3.755939 46 H 5.645016 6.909839 3.002242 9.651640 6.642895 47 H 6.656199 7.875428 3.486572 10.576380 7.732209 48 H 6.074732 6.861072 4.184848 11.331583 6.938860 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345959 1.553554 0.000000 14 C 4.760584 2.549290 1.563840 0.000000 15 C 5.839116 3.921332 2.560260 1.535516 0.000000 16 C 5.442978 2.968025 2.521217 1.506478 2.487523 17 C 7.220669 4.774842 4.810231 3.917146 4.684015 18 C 6.668068 4.355193 4.256245 3.668897 4.359720 19 C 10.329571 8.891773 8.888956 8.909404 9.277219 20 C 7.372022 5.318644 5.261214 4.931407 5.495167 21 C 8.340580 6.338509 6.491881 6.137542 6.787161 22 C 9.211352 7.410086 7.553931 7.334017 7.902606 23 C 9.214801 7.603502 7.587675 7.528120 7.942635 24 C 8.347747 6.779795 6.569713 6.589209 6.879334 25 C 7.383636 5.594613 5.322163 5.229834 5.568235 26 C 3.218313 2.512407 1.526217 2.538097 3.003535 27 C 3.605560 3.567734 2.533146 3.629265 3.682350 28 C 4.237269 4.702508 3.806443 4.778973 4.685026 29 C 4.539695 5.064353 4.351015 5.133805 5.126203 30 C 4.232712 4.383403 3.849071 4.427624 4.658900 31 C 3.575762 3.107889 2.562997 3.125089 3.625094 32 H 3.131873 4.461633 5.200916 6.636301 7.615648 33 H 1.080477 2.854959 3.538760 4.813046 5.838142 34 H 4.374211 2.655156 1.924545 2.488235 3.076051 35 H 4.872964 2.750111 2.166484 1.092115 2.154507 36 H 8.144635 5.732842 5.869252 4.953820 5.683931 37 H 8.578735 6.487795 6.781092 6.303469 7.067111 38 H 10.038999 8.262379 8.510302 8.263404 8.883016 39 H 8.601328 7.243063 6.914443 7.064469 7.216418 40 H 6.851232 5.129167 4.619271 4.608389 4.789563 41 H 3.912406 3.807800 2.725391 3.871175 3.833186 42 H 5.363189 6.108930 5.433868 6.185462 6.094074 43 H 4.887628 5.066480 4.698355 5.102194 5.371932 44 H 2.733842 1.090371 2.190336 2.807997 4.226907 45 H 3.309068 1.090316 2.180518 2.761844 4.198604 46 H 6.023190 4.220463 2.781737 2.169497 1.092031 47 H 6.795348 4.715416 3.510909 2.171545 1.092350 48 H 5.800465 4.242392 2.824843 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734911 6.613675 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716937 3.034782 2.503548 3.719592 1.400245 22 C 5.972918 4.411635 3.775464 2.453552 2.420878 23 C 6.316449 5.202727 4.266777 1.435443 2.792172 24 C 5.538475 4.939342 3.764796 2.453808 2.421005 25 C 4.155859 3.756629 2.486849 3.720129 1.399857 26 C 3.866640 6.243137 5.748636 10.259113 6.749719 27 C 4.882235 7.240980 6.555130 10.498758 7.364318 28 C 6.137908 8.534835 7.909164 11.834636 8.745842 29 C 6.585733 8.991400 8.551432 12.880094 9.539436 30 C 5.874168 8.214069 7.955371 12.694338 9.080011 31 C 4.527761 6.848243 6.598236 11.451556 7.747395 32 H 6.811818 8.020820 7.118473 8.895304 7.198253 33 H 5.697799 7.609147 7.193373 11.234733 8.049610 34 H 2.453235 4.195548 3.175779 7.072210 3.772565 35 H 2.120047 4.267284 4.329109 9.790089 5.699088 36 H 3.489722 1.079778 2.208769 6.611387 2.940053 37 H 4.822890 2.753571 2.729219 4.584751 2.161129 38 H 6.859531 5.077147 4.648624 2.675348 3.403678 39 H 6.179921 5.875683 4.633381 2.675759 3.403976 40 H 3.778628 4.023007 2.686494 4.593628 2.150926 41 H 4.904165 7.143615 6.283711 9.740890 6.905842 42 H 7.650926 10.059211 9.629277 13.898763 10.611342 43 H 6.517747 8.773100 8.654861 13.586048 9.854574 44 H 3.356420 5.095759 4.951315 9.788063 6.059548 45 H 2.579360 3.930745 3.508935 8.030038 4.423308 46 H 2.771823 4.805883 4.202490 8.590643 5.102965 47 H 2.697440 4.501084 4.416733 9.468500 5.611706 48 H 3.440354 5.716496 5.412538 10.249796 6.538550 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407578 1.386122 0.000000 26 C 8.005992 9.042599 8.998320 7.905040 6.702830 27 C 8.679134 9.581447 9.338050 8.132273 7.057058 28 C 10.062332 10.964756 10.698586 9.472669 8.421861 29 C 10.818460 11.820569 11.681276 10.510827 9.378522 30 C 10.293846 11.396494 11.419786 10.343440 9.121518 31 C 8.937339 10.064416 10.147877 9.122157 7.867837 32 H 7.956425 8.390004 8.114269 7.365453 6.877218 33 H 9.046783 10.005092 10.067378 9.182586 8.135173 34 H 5.091931 5.978562 5.818513 4.709425 3.527069 35 H 6.793375 8.061472 8.385742 7.534706 6.162453 36 H 2.942628 4.261970 5.272390 5.281478 4.281285 37 H 1.084400 2.133407 3.385694 3.873385 3.401967 38 H 2.146858 1.083862 2.157564 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395675 3.872704 3.390760 2.142451 1.083569 41 H 8.239348 9.026734 8.651398 7.392879 6.419501 42 H 11.896465 12.887431 12.720137 11.530045 10.419663 43 H 11.021403 12.176222 12.282875 11.252870 9.998211 44 H 6.996866 8.149214 8.469584 7.717659 6.493491 45 H 5.341629 6.429112 6.724702 6.024322 4.851546 46 H 6.461703 7.448855 7.319241 6.159567 4.928083 47 H 6.817035 7.974604 8.117496 7.145005 5.828639 48 H 7.844166 8.946314 8.938175 7.824783 6.542694 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720508 2.394061 1.384308 32 H 5.560171 5.493264 6.270931 7.038410 7.091784 33 H 3.049557 3.542929 3.917736 3.899520 3.446034 34 H 3.196783 3.609135 4.993481 5.876981 5.634951 35 H 2.758419 4.040122 4.998658 5.055696 4.099466 36 H 7.296782 8.316169 9.604989 10.031185 9.209372 37 H 8.304622 9.118470 10.487283 11.129028 10.480087 38 H 10.013918 10.597577 11.981764 12.807445 12.337649 39 H 8.132133 8.174938 9.462292 10.593257 10.567488 40 H 5.898414 6.137851 7.480925 8.486489 8.320505 41 H 2.146027 1.081634 2.146001 3.402901 3.867498 42 H 3.908179 3.404864 2.147680 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752548 3.992749 4.928285 4.987529 4.058879 45 H 3.461352 4.469156 5.690072 6.121618 5.430934 46 H 3.332392 3.678432 4.770698 5.476154 5.248321 47 H 4.010199 4.743023 5.666768 5.989986 5.425558 48 H 2.668764 3.205888 3.956699 4.270964 3.875653 31 32 33 34 35 31 C 0.000000 32 H 6.400363 0.000000 33 H 2.984014 4.162694 0.000000 34 H 4.434795 5.024620 4.939243 0.000000 35 H 2.823825 7.125648 4.718240 3.491067 0.000000 36 H 7.845895 8.834846 8.538008 5.235767 5.212360 37 H 9.101424 8.414177 9.218483 5.622403 6.806254 38 H 10.990937 9.136448 10.836852 6.999280 8.928247 39 H 9.422667 7.413362 9.462709 4.996031 8.072212 40 H 7.124831 6.524343 7.562910 2.752519 5.623859 41 H 3.367017 5.155022 4.125742 3.169520 4.522618 42 H 3.386795 7.796914 4.661523 6.930392 6.062986 43 H 2.135598 7.884372 3.962094 6.556524 4.572161 44 H 2.821546 5.160973 2.696447 3.633614 2.562778 45 H 4.113804 4.605200 3.796813 2.539770 3.070247 46 H 4.258957 7.389608 6.179881 2.648055 3.061398 47 H 4.432713 8.586348 6.758265 3.889284 2.512527 48 H 3.076793 7.833439 5.640705 3.743050 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726908 2.457403 0.000000 39 H 6.291842 4.957326 4.303442 0.000000 40 H 4.747464 4.298084 4.956549 2.472128 0.000000 41 H 8.219351 8.790192 10.065176 7.333052 5.455590 42 H 11.095111 12.212098 13.878812 11.571710 9.507928 43 H 9.719351 11.123943 13.085609 11.529316 9.238723 44 H 5.985856 7.000220 8.945412 8.242359 6.075933 45 H 4.836269 5.447272 7.241123 6.598898 4.561239 46 H 5.816747 6.899189 8.475803 6.380822 4.040729 47 H 5.393056 7.007455 8.908438 7.556019 5.157820 48 H 6.714315 8.125864 9.936820 8.085830 5.700266 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475553 5.984475 4.538683 0.000000 45 H 4.538517 7.176783 6.087470 1.771964 0.000000 46 H 3.518047 6.436037 6.082754 4.762082 4.411235 47 H 4.911899 6.909447 6.005988 4.907005 4.852961 48 H 3.563896 5.172205 4.573851 4.424166 4.756209 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319168 0.0729737 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4787630199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4363068802 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000003 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3653 3549. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3638. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3668 3569. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000113 0.000001914 0.000001139 2 9 0.000000388 0.000001858 0.000001218 3 9 -0.000001644 -0.000000519 -0.000000655 4 8 -0.000000615 -0.000000415 -0.000000435 5 7 0.000001697 -0.000000495 -0.000000012 6 7 0.000001590 -0.000001149 -0.000000362 7 7 0.000002177 -0.000001468 -0.000000442 8 7 -0.000000281 0.000000460 0.000000337 9 7 -0.000000176 -0.000003065 -0.000002014 10 6 0.000002013 -0.000001695 -0.000000579 11 6 0.000001779 -0.000000314 0.000000192 12 6 0.000000973 0.000000310 0.000000528 13 6 -0.000000011 0.000000357 0.000000300 14 6 -0.000000586 0.000001121 0.000000721 15 6 -0.000001624 0.000001384 0.000000428 16 6 -0.000000298 0.000001302 0.000000613 17 6 0.000000223 0.000001183 0.000000794 18 6 -0.000000047 0.000000411 0.000000203 19 6 0.000000015 -0.000002589 -0.000001533 20 6 -0.000000021 -0.000000356 -0.000000176 21 6 0.000000512 -0.000000378 -0.000000048 22 6 0.000000426 -0.000001130 -0.000000635 23 6 -0.000000099 -0.000001709 -0.000001179 24 6 -0.000000556 -0.000001638 -0.000001196 25 6 -0.000000566 -0.000001079 -0.000000753 26 6 -0.000000385 0.000000517 0.000000324 27 6 -0.000000903 -0.000000074 -0.000000153 28 6 -0.000000938 0.000000020 -0.000000256 29 6 -0.000000845 0.000000755 0.000000283 30 6 -0.000000328 0.000001377 0.000000831 31 6 -0.000000006 0.000001278 0.000000823 32 1 0.000002275 -0.000002388 -0.000001003 33 1 0.000001708 -0.000000040 0.000000362 34 1 -0.000000425 -0.000000227 -0.000000422 35 1 -0.000000280 0.000001806 0.000001091 36 1 0.000000440 0.000001434 0.000000997 37 1 0.000000870 0.000000127 0.000000292 38 1 0.000000846 -0.000001168 -0.000000489 39 1 -0.000000987 -0.000002217 -0.000001650 40 1 -0.000000957 -0.000000914 -0.000000822 41 1 -0.000001075 -0.000000613 -0.000000620 42 1 -0.000001000 0.000000812 0.000000276 43 1 -0.000000066 0.000001917 0.000001158 44 1 0.000001420 0.000000927 0.000000836 45 1 0.000001255 0.000000218 0.000000445 46 1 -0.000002059 0.000000789 0.000000038 47 1 -0.000002028 0.000001892 0.000000733 48 1 -0.000001912 0.000001469 0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003065 RMS 0.000001077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000308 RMS 0.000000066 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -7.78D-11 DEPred=-1.62D-11 R= 4.80D+00 Trust test= 4.80D+00 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00036 0.00230 0.00356 0.00592 0.00774 Eigenvalues --- 0.00871 0.00978 0.01381 0.01524 0.01602 Eigenvalues --- 0.01645 0.01838 0.01870 0.02033 0.02104 Eigenvalues --- 0.02143 0.02168 0.02178 0.02188 0.02205 Eigenvalues --- 0.02210 0.02231 0.02241 0.02249 0.02257 Eigenvalues --- 0.02268 0.02282 0.02288 0.02351 0.02502 Eigenvalues --- 0.02587 0.02770 0.03149 0.04028 0.04176 Eigenvalues --- 0.04762 0.04852 0.05232 0.05472 0.05553 Eigenvalues --- 0.05733 0.05987 0.06348 0.06643 0.07383 Eigenvalues --- 0.08142 0.08455 0.08848 0.09203 0.12887 Eigenvalues --- 0.13426 0.14057 0.15657 0.15788 0.15953 Eigenvalues --- 0.15984 0.15997 0.16000 0.16003 0.16009 Eigenvalues --- 0.16015 0.16040 0.16063 0.17214 0.17945 Eigenvalues --- 0.19042 0.19621 0.19774 0.20936 0.21928 Eigenvalues --- 0.22380 0.22886 0.22959 0.23173 0.23646 Eigenvalues --- 0.23718 0.24415 0.24683 0.24874 0.24967 Eigenvalues --- 0.24997 0.25754 0.25859 0.26012 0.26556 Eigenvalues --- 0.27293 0.28592 0.29452 0.30269 0.30606 Eigenvalues --- 0.30992 0.32927 0.34121 0.34529 0.34576 Eigenvalues --- 0.34651 0.34710 0.34866 0.35024 0.35366 Eigenvalues --- 0.35421 0.35501 0.35511 0.35562 0.35578 Eigenvalues --- 0.35817 0.35878 0.35957 0.36052 0.36824 Eigenvalues --- 0.37619 0.39973 0.40341 0.41653 0.42458 Eigenvalues --- 0.42771 0.43716 0.44609 0.45849 0.46337 Eigenvalues --- 0.46526 0.46914 0.47049 0.47427 0.47750 Eigenvalues --- 0.48032 0.48195 0.48526 0.50162 0.52312 Eigenvalues --- 0.53099 0.53677 0.53727 0.55515 0.59593 Eigenvalues --- 0.63069 0.67239 1.28381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-4.52615562D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.24693 0.14900 0.04982 0.20001 0.35424 Iteration 1 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.819096D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992897 7.927642 6.677167 2 9 0 -2.007177 10.812287 2.835668 3 9 0 2.411861 9.469675 -0.000256 4 8 0 1.072983 8.393452 4.471029 5 7 0 1.117287 11.169566 5.084516 6 7 0 2.151596 10.906410 5.915067 7 7 0 2.699955 12.550485 4.462603 8 7 0 -0.511362 7.358183 6.486195 9 7 0 3.789778 4.281997 11.978682 10 6 0 3.071508 11.759043 5.503586 11 6 0 1.464393 12.145044 4.227308 12 6 0 -0.104903 10.396110 5.145253 13 6 0 -0.064506 9.169013 4.193343 14 6 0 -1.365190 8.319386 4.372095 15 6 0 -1.373697 7.104173 3.433482 16 6 0 -1.499353 7.859263 5.800298 17 6 0 -2.209252 7.235660 8.040491 18 6 0 -0.890929 7.007124 7.765301 19 6 0 2.997863 4.744352 11.268498 20 6 0 0.109708 6.429037 8.681390 21 6 0 -0.108376 6.398539 10.064211 22 6 0 0.832841 5.843716 10.916368 23 6 0 2.017535 5.316273 10.389658 24 6 0 2.251309 5.349015 9.010576 25 6 0 1.300632 5.902666 8.167357 26 6 0 0.062361 9.652419 2.751274 27 6 0 1.187882 9.325567 1.997019 28 6 0 1.313111 9.799836 0.701461 29 6 0 0.352740 10.600407 0.105759 30 6 0 -0.775796 10.932648 0.846851 31 6 0 -0.899412 10.457761 2.141267 32 1 0 4.042492 11.816329 5.974873 33 1 0 0.795135 12.524398 3.468615 34 1 0 0.904887 7.946718 5.320351 35 1 0 -2.219818 8.956944 4.135778 36 1 0 -2.757763 7.022039 8.945710 37 1 0 -1.011554 6.825677 10.485809 38 1 0 0.658260 5.825575 11.985925 39 1 0 3.170041 4.940530 8.605501 40 1 0 1.475462 5.924338 7.098205 41 1 0 1.961240 8.705591 2.430009 42 1 0 0.485219 10.953983 -0.909461 43 1 0 -1.559162 11.555905 0.432586 44 1 0 -0.946184 11.045183 4.900591 45 1 0 -0.210386 10.061387 6.177542 46 1 0 -0.494470 6.482332 3.614601 47 1 0 -2.270258 6.502748 3.599899 48 1 0 -1.364999 7.426578 2.389907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904073 0.000000 3 F 8.727957 5.419683 0.000000 4 O 4.649237 4.244120 4.789910 0.000000 5 N 5.471766 3.866166 5.515474 2.843438 0.000000 6 N 5.993301 5.175611 6.092864 3.092509 1.352354 7 N 7.660518 5.274973 5.430607 4.464082 2.190559 8 N 2.553188 5.243533 7.421433 2.764566 4.375368 9 N 9.348876 12.642946 13.126523 8.980528 10.104967 10 C 7.268695 5.814393 5.997384 4.048144 2.083766 11 C 6.607248 3.970479 5.091914 3.779821 1.344189 12 C 4.096414 3.020932 5.802468 2.419221 1.447643 13 C 4.035573 2.884025 4.879453 1.404453 2.488582 14 C 2.848903 2.997884 5.891241 2.441303 3.846266 15 C 3.717714 3.809040 5.631749 2.953809 5.045626 16 C 1.733277 4.215123 7.178958 2.944355 4.279866 17 C 1.718019 6.318487 9.539345 4.985440 5.939636 18 C 2.539618 6.326655 8.790703 4.078123 5.342796 19 C 8.191634 11.531821 12.233433 7.951521 9.113813 20 C 3.986086 7.607007 9.482424 4.744888 6.035341 21 C 4.704326 8.679773 10.820211 6.054666 7.004450 22 C 6.078639 9.902026 11.610925 6.935505 7.902917 23 C 6.760641 10.171885 11.196274 6.737312 7.950850 24 C 6.292520 9.279630 9.909627 5.591470 7.111875 25 C 4.975499 7.966988 8.981552 4.463035 6.105552 26 C 5.265177 2.373901 3.622770 2.358795 2.976344 27 C 6.429377 3.622440 2.346912 2.646274 3.596937 28 C 7.599728 4.074826 1.344865 4.030536 4.596268 29 C 7.843492 3.614762 2.351546 4.944187 5.069171 30 C 6.923740 2.342259 3.608190 4.795849 4.647332 31 C 5.599872 1.354631 4.065336 3.685038 3.638194 32 H 8.069188 6.889209 6.623285 4.774475 3.125358 33 H 6.765660 3.344383 4.896754 4.259900 2.133187 34 H 4.127230 4.781762 5.735784 0.974256 3.238438 35 H 2.848819 2.275478 6.230740 3.357448 4.114860 36 H 2.453914 7.229245 10.618203 6.047988 6.864898 37 H 4.432358 8.683835 11.343194 6.555974 7.250884 38 H 6.777355 10.756349 12.650024 7.952336 8.740618 39 H 7.114992 9.724818 9.754334 5.780500 7.443926 40 H 4.914950 7.361388 7.989643 3.627749 5.629889 41 H 6.571683 4.511215 2.587097 2.247708 3.718848 42 H 8.877666 4.500901 2.596492 5.987609 6.031065 43 H 7.363061 2.555090 4.506521 5.765268 5.380807 44 H 4.130898 2.333207 6.146299 3.360541 2.075382 45 H 3.541872 3.867872 6.737321 2.709471 2.045846 46 H 4.208369 4.652261 5.517079 2.615867 5.169969 47 H 3.467291 4.384677 6.609539 3.938387 5.954725 48 H 4.613211 3.474784 4.914447 3.348085 5.237616 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472968 6.431755 0.000000 9 N 9.128741 11.227067 7.624313 0.000000 10 C 1.320052 1.359440 5.759344 9.917106 0.000000 11 C 2.203405 1.321499 5.649798 11.283560 2.088229 12 C 2.438197 3.602023 3.345495 9.962263 3.474992 13 C 3.300605 4.375968 2.955665 9.967444 4.273122 14 C 4.630469 5.868202 2.474339 10.036652 5.726761 15 C 5.748301 6.878666 3.182327 10.375288 6.761138 16 C 4.756858 6.436705 1.302944 8.885054 6.015736 17 C 6.083488 8.071490 2.305142 7.760274 7.401574 18 C 5.280602 7.384518 1.379647 6.862063 6.587639 19 C 8.206482 10.360727 6.482067 1.159855 9.079952 20 C 5.645239 7.872716 2.463315 5.387470 6.876020 21 C 6.530220 8.781297 3.726327 4.831206 7.723080 22 C 7.237610 9.493047 4.871030 3.508697 8.324718 23 C 7.161673 9.377073 5.079541 2.595298 8.154375 24 C 6.362134 8.529156 4.247541 3.509283 7.352561 25 C 5.552874 7.738010 2.868477 4.832041 6.672992 26 C 3.993368 4.276019 4.420669 11.308410 4.589995 27 C 4.333464 4.331924 5.187555 11.482206 4.665390 28 C 5.395299 4.861645 6.538617 12.796723 5.476390 29 C 6.089137 5.319240 7.208929 13.881709 6.153915 30 C 5.852959 5.269905 6.681985 13.747483 6.096708 31 C 4.873551 4.766921 5.351296 12.526105 5.363462 32 H 2.099290 2.151360 6.393285 9.637206 1.080834 33 H 3.231563 2.148729 6.123928 12.219914 3.147817 34 H 3.266152 5.015243 1.926481 8.129339 4.388808 35 H 5.106422 6.101190 3.316522 10.930760 6.141725 36 H 6.955210 8.969317 3.347914 7.718617 8.262434 37 H 6.895621 9.100974 4.065792 5.634871 8.113694 38 H 8.056069 10.295304 5.827858 3.491288 9.113205 39 H 6.623246 8.677326 4.887661 3.492290 7.491575 40 H 5.165076 7.235440 2.525458 5.645565 6.255713 41 H 4.126193 4.411388 4.937804 10.681240 4.472486 42 H 7.025188 6.026023 8.283639 14.884211 6.961622 43 H 6.652005 5.947294 7.440761 14.657190 6.870183 44 H 3.262615 3.968891 4.036976 10.875173 4.124929 45 H 2.522284 4.196035 2.737364 9.113500 3.755939 46 H 5.645022 6.909843 3.002242 9.651638 6.642901 47 H 6.656203 7.875430 3.486573 10.576379 7.732213 48 H 6.074737 6.861074 4.184848 11.331581 6.938864 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345960 1.553554 0.000000 14 C 4.760584 2.549290 1.563840 0.000000 15 C 5.839118 3.921332 2.560260 1.535516 0.000000 16 C 5.442978 2.968024 2.521216 1.506478 2.487523 17 C 7.220671 4.774844 4.810232 3.917146 4.684013 18 C 6.668071 4.355195 4.256245 3.668897 4.359719 19 C 10.329576 8.891775 8.888957 8.909404 9.277218 20 C 7.372026 5.318646 5.261215 4.931406 5.495165 21 C 8.340586 6.338513 6.491883 6.137542 6.787159 22 C 9.211359 7.410090 7.553933 7.334017 7.902605 23 C 9.214805 7.603504 7.587676 7.528119 7.942634 24 C 8.347748 6.779795 6.569712 6.589209 6.879333 25 C 7.383637 5.594612 5.322163 5.229833 5.568234 26 C 3.218315 2.512407 1.526217 2.538097 3.003536 27 C 3.605565 3.567734 2.533145 3.629264 3.682350 28 C 4.237273 4.702509 3.806443 4.778973 4.685026 29 C 4.539696 5.064353 4.351015 5.133806 5.126205 30 C 4.232711 4.383403 3.849071 4.427625 4.658902 31 C 3.575761 3.107889 2.562998 3.125091 3.625096 32 H 3.131873 4.461633 5.200920 6.636304 7.615654 33 H 1.080477 2.854959 3.538760 4.813045 5.838142 34 H 4.374212 2.655156 1.924545 2.488236 3.076053 35 H 4.872964 2.750110 2.166485 1.092115 2.154507 36 H 8.144637 5.732844 5.869252 4.953819 5.683929 37 H 8.578743 6.487800 6.781095 6.303469 7.067109 38 H 10.039008 8.262385 8.510305 8.263404 8.883014 39 H 8.601327 7.243061 6.914442 7.064468 7.216418 40 H 6.851230 5.129164 4.619268 4.608387 4.789563 41 H 3.912413 3.807800 2.725391 3.871174 3.833184 42 H 5.363190 6.108930 5.433868 6.185463 6.094075 43 H 4.887626 5.066480 4.698355 5.102196 5.371935 44 H 2.733841 1.090371 2.190336 2.807997 4.226907 45 H 3.309068 1.090316 2.180518 2.761843 4.198604 46 H 6.023194 4.220464 2.781738 2.169497 1.092031 47 H 6.795349 4.715416 3.510909 2.171545 1.092350 48 H 5.800468 4.242392 2.824844 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734910 6.613675 5.702212 0.000000 20 C 3.596570 2.537513 1.474679 4.227615 0.000000 21 C 4.716937 3.034781 2.503548 3.719592 1.400245 22 C 5.972917 4.411634 3.775464 2.453552 2.420878 23 C 6.316449 5.202727 4.266777 1.435443 2.792172 24 C 5.538474 4.939342 3.764796 2.453808 2.421005 25 C 4.155859 3.756629 2.486849 3.720129 1.399857 26 C 3.866640 6.243137 5.748636 10.259113 6.749719 27 C 4.882234 7.240979 6.555129 10.498756 7.364317 28 C 6.137908 8.534834 7.909164 11.834634 8.745841 29 C 6.585734 8.991401 8.551432 12.880093 9.539436 30 C 5.874169 8.214071 7.955372 12.694339 9.080013 31 C 4.527762 6.848245 6.598237 11.451557 7.747397 32 H 6.811820 8.020823 7.118478 8.895312 7.198259 33 H 5.697798 7.609148 7.193375 11.234737 8.049613 34 H 2.453236 4.195549 3.175779 7.072210 3.772566 35 H 2.120047 4.267284 4.329109 9.790088 5.699087 36 H 3.489722 1.079778 2.208768 6.611387 2.940052 37 H 4.822890 2.753570 2.729219 4.584751 2.161129 38 H 6.859531 5.077147 4.648624 2.675348 3.403678 39 H 6.179920 5.875684 4.633381 2.675759 3.403976 40 H 3.778627 4.023008 2.686494 4.593628 2.150926 41 H 4.904163 7.143613 6.283709 9.740887 6.905840 42 H 7.650927 10.059212 9.629277 13.898762 10.611342 43 H 6.517750 8.773103 8.654863 13.586049 9.854576 44 H 3.356420 5.095761 4.951317 9.788065 6.059551 45 H 2.579360 3.930747 3.508937 8.030041 4.423311 46 H 2.771823 4.805880 4.202488 8.590641 5.102963 47 H 2.697440 4.501082 4.416732 9.468499 5.611705 48 H 3.440354 5.716495 5.412537 10.249795 6.538548 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.005994 9.042601 8.998321 7.905039 6.702829 27 C 8.679134 9.581447 9.338048 8.132270 7.057055 28 C 10.062333 10.964756 10.698584 9.472666 8.421858 29 C 10.818461 11.820571 11.681275 10.510825 9.378520 30 C 10.293849 11.396496 11.419787 10.343439 9.121517 31 C 8.937342 10.064419 10.147879 9.122156 7.867837 32 H 7.956434 8.390015 8.114278 7.365458 6.877223 33 H 9.046788 10.005097 10.067381 9.182587 8.135173 34 H 5.091932 5.978564 5.818514 4.709424 3.527068 35 H 6.793375 8.061472 8.385741 7.534705 6.162452 36 H 2.942626 4.261969 5.272390 5.281479 4.281286 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147641 40 H 3.395675 3.872704 3.390760 2.142451 1.083569 41 H 8.239347 9.026733 8.651396 7.392875 6.419498 42 H 11.896467 12.887433 12.720136 11.530042 10.419661 43 H 11.021407 12.176226 12.282876 11.252870 9.998210 44 H 6.996871 8.149219 8.469586 7.717659 6.493491 45 H 5.341634 6.429117 6.724705 6.024323 4.851546 46 H 6.461700 7.448852 7.319239 6.159566 4.928082 47 H 6.817032 7.974602 8.117495 7.145005 5.828639 48 H 7.844165 8.946312 8.938174 7.824782 6.542693 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720508 2.394061 1.384308 32 H 5.560174 5.493270 6.270935 7.038411 7.091784 33 H 3.049558 3.542932 3.917739 3.899520 3.446032 34 H 3.196783 3.609133 4.993479 5.876981 5.634951 35 H 2.758420 4.040123 4.998659 5.055698 4.099469 36 H 7.296783 8.316169 9.604989 10.031186 9.209374 37 H 8.304625 9.118472 10.487285 11.129031 10.480091 38 H 10.013920 10.597579 11.981765 12.807447 12.337653 39 H 8.132130 8.174933 9.462287 10.593253 10.567486 40 H 5.898410 6.137846 7.480920 8.486485 8.320502 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908179 3.404864 2.147680 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752548 3.992749 4.928286 4.987529 4.058880 45 H 3.461353 4.469157 5.690072 6.121618 5.430935 46 H 3.332393 3.678432 4.770698 5.476155 5.248323 47 H 4.010200 4.743023 5.666769 5.989987 5.425560 48 H 2.668765 3.205888 3.956700 4.270966 3.875656 31 32 33 34 35 31 C 0.000000 32 H 6.400364 0.000000 33 H 2.984012 4.162694 0.000000 34 H 4.434795 5.024624 4.939243 0.000000 35 H 2.823827 7.125649 4.718239 3.491067 0.000000 36 H 7.845898 8.834849 8.538010 5.235768 5.212359 37 H 9.101428 8.414187 9.218490 5.622405 6.806254 38 H 10.990941 9.136460 10.836860 6.999282 8.928248 39 H 9.422665 7.413365 9.462707 4.996029 8.072211 40 H 7.124829 6.524344 7.562907 2.752515 5.623857 41 H 3.367017 5.155032 4.125747 3.169518 4.522618 42 H 3.386795 7.796915 4.661524 6.930391 6.062989 43 H 2.135598 7.884370 3.962091 6.556524 4.572165 44 H 2.821546 5.160972 2.696447 3.633613 2.562777 45 H 4.113805 4.605200 3.796813 2.539771 3.070246 46 H 4.258959 7.389616 6.179883 2.648058 3.061398 47 H 4.432714 8.586353 6.758265 3.889287 2.512526 48 H 3.076795 7.833444 5.640705 3.743051 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.726907 2.457403 0.000000 39 H 6.291843 4.957326 4.303442 0.000000 40 H 4.747465 4.298084 4.956549 2.472128 0.000000 41 H 8.219349 8.790193 10.065176 7.333047 5.455584 42 H 11.095112 12.212101 13.878814 11.571706 9.507924 43 H 9.719355 11.123948 13.085613 11.529314 9.238721 44 H 5.985858 7.000226 8.945418 8.242357 6.075930 45 H 4.836271 5.447279 7.241129 6.598897 4.561236 46 H 5.816744 6.899186 8.475800 6.380821 4.040729 47 H 5.393053 7.007451 8.908435 7.556020 5.157822 48 H 6.714313 8.125862 9.936818 8.085829 5.700265 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475553 5.984475 4.538683 0.000000 45 H 4.538518 7.176783 6.087471 1.771964 0.000000 46 H 3.518046 6.436038 6.082757 4.762082 4.411236 47 H 4.911898 6.909448 6.005990 4.907004 4.852961 48 H 3.563895 5.172206 4.573854 4.424166 4.756210 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319167 0.0729737 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4784430153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4359868852 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000004 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2953 902. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1282 226. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 2 cycles NFock= 2 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000165 0.000001960 0.000001140 2 9 0.000000394 0.000001807 0.000001331 3 9 -0.000001663 -0.000000473 -0.000000610 4 8 -0.000000587 -0.000000305 -0.000000269 5 7 0.000001606 -0.000000314 0.000000262 6 7 0.000001638 -0.000001375 -0.000000462 7 7 0.000001940 -0.000001236 -0.000000168 8 7 -0.000000368 0.000000372 0.000000296 9 7 -0.000000192 -0.000003078 -0.000002044 10 6 0.000002039 -0.000001809 -0.000000696 11 6 0.000001976 -0.000000613 -0.000000246 12 6 0.000000968 0.000000485 0.000000543 13 6 0.000000098 0.000000281 0.000000279 14 6 -0.000000551 0.000001274 0.000000724 15 6 -0.000001651 0.000001399 0.000000418 16 6 -0.000000459 0.000001144 0.000000537 17 6 0.000000283 0.000001185 0.000000829 18 6 -0.000000034 0.000000443 0.000000306 19 6 0.000000124 -0.000002598 -0.000001421 20 6 -0.000000007 -0.000000285 -0.000000205 21 6 0.000000498 -0.000000432 -0.000000044 22 6 0.000000375 -0.000000994 -0.000000589 23 6 -0.000000104 -0.000001732 -0.000001195 24 6 -0.000000607 -0.000001718 -0.000001267 25 6 -0.000000564 -0.000001025 -0.000000769 26 6 -0.000000459 0.000000533 0.000000255 27 6 -0.000000882 -0.000000018 -0.000000178 28 6 -0.000000895 0.000000033 -0.000000344 29 6 -0.000000845 0.000000714 0.000000286 30 6 -0.000000330 0.000001354 0.000000845 31 6 0.000000007 0.000001237 0.000000751 32 1 0.000002275 -0.000002429 -0.000001008 33 1 0.000001724 -0.000000031 0.000000356 34 1 -0.000000481 -0.000000259 -0.000000440 35 1 -0.000000276 0.000001835 0.000001029 36 1 0.000000424 0.000001459 0.000000977 37 1 0.000000932 0.000000143 0.000000296 38 1 0.000000895 -0.000001126 -0.000000473 39 1 -0.000000993 -0.000002270 -0.000001639 40 1 -0.000000989 -0.000000985 -0.000000792 41 1 -0.000001068 -0.000000571 -0.000000622 42 1 -0.000000984 0.000000815 0.000000282 43 1 -0.000000076 0.000001903 0.000001170 44 1 0.000001363 0.000000903 0.000000859 45 1 0.000001256 0.000000195 0.000000437 46 1 -0.000002011 0.000000787 0.000000044 47 1 -0.000001997 0.000001919 0.000000745 48 1 -0.000001909 0.000001497 0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003078 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000322 RMS 0.000000061 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= 7.28D-11 DEPred=-5.82D-12 R=-1.25D+01 Trust test=-1.25D+01 RLast= 1.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00056 0.00294 0.00389 0.00733 0.00796 Eigenvalues --- 0.01022 0.01355 0.01487 0.01566 0.01691 Eigenvalues --- 0.01822 0.01856 0.02007 0.02081 0.02120 Eigenvalues --- 0.02154 0.02170 0.02181 0.02194 0.02208 Eigenvalues --- 0.02215 0.02227 0.02240 0.02243 0.02259 Eigenvalues --- 0.02277 0.02296 0.02324 0.02485 0.02508 Eigenvalues --- 0.02895 0.03196 0.04088 0.04141 0.04437 Eigenvalues --- 0.04914 0.05078 0.05144 0.05454 0.05536 Eigenvalues --- 0.05613 0.06038 0.06414 0.06728 0.07107 Eigenvalues --- 0.08332 0.08493 0.09270 0.11069 0.12605 Eigenvalues --- 0.13563 0.15033 0.15150 0.15734 0.15904 Eigenvalues --- 0.15965 0.15997 0.16002 0.16003 0.16013 Eigenvalues --- 0.16018 0.16034 0.16054 0.17501 0.18222 Eigenvalues --- 0.18982 0.19789 0.21058 0.21921 0.22419 Eigenvalues --- 0.22707 0.22962 0.23376 0.23744 0.23792 Eigenvalues --- 0.24278 0.24739 0.24765 0.24933 0.25012 Eigenvalues --- 0.25218 0.25672 0.25933 0.26769 0.27255 Eigenvalues --- 0.27708 0.28904 0.29502 0.30420 0.30681 Eigenvalues --- 0.32267 0.33422 0.34399 0.34470 0.34564 Eigenvalues --- 0.34664 0.34777 0.34871 0.35314 0.35408 Eigenvalues --- 0.35477 0.35502 0.35564 0.35570 0.35630 Eigenvalues --- 0.35772 0.35944 0.35998 0.36344 0.37478 Eigenvalues --- 0.38558 0.39552 0.41055 0.41608 0.42524 Eigenvalues --- 0.42851 0.43683 0.44600 0.45798 0.46126 Eigenvalues --- 0.46734 0.47015 0.47095 0.47518 0.47737 Eigenvalues --- 0.47995 0.48329 0.48643 0.50254 0.52182 Eigenvalues --- 0.52937 0.53263 0.53720 0.55439 0.59617 Eigenvalues --- 0.62907 0.66616 1.28290 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.97621267D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.36158 0.29262 0.14064 0.06355 0.14161 Iteration 1 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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0.00000 1.86067 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.252471D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992897 7.927640 6.677168 2 9 0 -2.007178 10.812286 2.835667 3 9 0 2.411864 9.469678 -0.000251 4 8 0 1.072982 8.393454 4.471030 5 7 0 1.117287 11.169568 5.084510 6 7 0 2.151597 10.906417 5.915061 7 7 0 2.699952 12.550489 4.462594 8 7 0 -0.511362 7.358183 6.486196 9 7 0 3.789773 4.281987 11.978685 10 6 0 3.071506 11.759051 5.503578 11 6 0 1.464392 12.145043 4.227298 12 6 0 -0.104902 10.396112 5.145253 13 6 0 -0.064507 9.169014 4.193345 14 6 0 -1.365190 8.319387 4.372096 15 6 0 -1.373696 7.104175 3.433481 16 6 0 -1.499353 7.859263 5.800299 17 6 0 -2.209252 7.235657 8.040491 18 6 0 -0.890928 7.007123 7.765302 19 6 0 2.997860 4.744344 11.268500 20 6 0 0.109709 6.429036 8.681392 21 6 0 -0.108375 6.398539 10.064213 22 6 0 0.832842 5.843715 10.916370 23 6 0 2.017534 5.316269 10.389660 24 6 0 2.251308 5.349010 9.010578 25 6 0 1.300633 5.902662 8.167359 26 6 0 0.062361 9.652420 2.751276 27 6 0 1.187883 9.325569 1.997022 28 6 0 1.313113 9.799838 0.701464 29 6 0 0.352742 10.600407 0.105760 30 6 0 -0.775796 10.932647 0.846852 31 6 0 -0.899412 10.457761 2.141267 32 1 0 4.042490 11.816340 5.974865 33 1 0 0.795133 12.524392 3.468602 34 1 0 0.904886 7.946720 5.320351 35 1 0 -2.219819 8.956945 4.135780 36 1 0 -2.757763 7.022035 8.945710 37 1 0 -1.011552 6.825679 10.485810 38 1 0 0.658261 5.825575 11.985927 39 1 0 3.170039 4.940521 8.605503 40 1 0 1.475463 5.924333 7.098207 41 1 0 1.961242 8.705595 2.430014 42 1 0 0.485221 10.953982 -0.909460 43 1 0 -1.559163 11.555903 0.432586 44 1 0 -0.946185 11.045184 4.900595 45 1 0 -0.210381 10.061390 6.177544 46 1 0 -0.494469 6.482334 3.614601 47 1 0 -2.270257 6.502750 3.599897 48 1 0 -1.364998 7.426582 2.389907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904075 0.000000 3 F 8.727957 5.419683 0.000000 4 O 4.649236 4.244119 4.789908 0.000000 5 N 5.471770 3.866165 5.515465 2.843437 0.000000 6 N 5.993307 5.175610 6.092855 3.092510 1.352354 7 N 7.660521 5.274970 5.430596 4.464083 2.190559 8 N 2.553187 5.243534 7.421432 2.764567 4.375372 9 N 9.348876 12.642952 13.126526 8.980535 10.104979 10 C 7.268700 5.814391 5.997374 4.048147 2.083766 11 C 6.607251 3.970475 5.091901 3.779819 1.344189 12 C 4.096416 3.020934 5.802466 2.419221 1.447643 13 C 4.035573 2.884025 4.879452 1.404452 2.488580 14 C 2.848903 2.997884 5.891242 2.441303 3.846266 15 C 3.717715 3.809038 5.631748 2.953808 5.045624 16 C 1.733276 4.215124 7.178958 2.944355 4.279870 17 C 1.718019 6.318489 9.539345 4.985440 5.939642 18 C 2.539618 6.326656 8.790701 4.078123 5.342801 19 C 8.191634 11.531825 12.233435 7.951526 9.113824 20 C 3.986087 7.607009 9.482423 4.744890 6.035347 21 C 4.704327 8.679775 10.820210 6.054667 7.004457 22 C 6.078639 9.902029 11.610924 6.935507 7.902925 23 C 6.760641 10.171889 11.196275 6.737316 7.950860 24 C 6.292521 9.279635 9.909628 5.591475 7.111886 25 C 4.975500 7.966992 8.981553 4.463039 6.105561 26 C 5.265177 2.373901 3.622769 2.358793 2.976339 27 C 6.429377 3.622440 2.346912 2.646271 3.596929 28 C 7.599729 4.074827 1.344865 4.030533 4.596259 29 C 7.843492 3.614762 2.351546 4.944185 5.069164 30 C 6.923741 2.342259 3.608190 4.795847 4.647327 31 C 5.599873 1.354631 4.065336 3.685037 3.638190 32 H 8.069194 6.889207 6.623275 4.774479 3.125357 33 H 6.765662 3.344377 4.896737 4.259895 2.133187 34 H 4.127229 4.781761 5.735782 0.974256 3.238439 35 H 2.848819 2.275478 6.230741 3.357448 4.114860 36 H 2.453914 7.229246 10.618202 6.047988 6.864904 37 H 4.432359 8.683835 11.343191 6.555974 7.250888 38 H 6.777355 10.756351 12.650022 7.952337 8.740624 39 H 7.114993 9.724824 9.754338 5.780507 7.443938 40 H 4.914952 7.361394 7.989645 3.627755 5.629899 41 H 6.571683 4.511215 2.587097 2.247706 3.718840 42 H 8.877667 4.500901 2.596492 5.987607 6.031058 43 H 7.363062 2.555090 4.506521 5.765267 5.380803 44 H 4.130898 2.333211 6.146300 3.360541 2.075383 45 H 3.541879 3.867876 6.737317 2.709469 2.045846 46 H 4.208369 4.652258 5.517078 2.615866 5.169967 47 H 3.467292 4.384674 6.609538 3.938386 5.954724 48 H 4.613212 3.474780 4.914446 3.348083 5.237612 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472975 6.431760 0.000000 9 N 9.128758 11.227086 7.624315 0.000000 10 C 1.320052 1.359440 5.759350 9.917126 0.000000 11 C 2.203405 1.321499 5.649801 11.283575 2.088229 12 C 2.438197 3.602023 3.345497 9.962269 3.474992 13 C 3.300605 4.375968 2.955665 9.967449 4.273123 14 C 4.630470 5.868202 2.474339 10.036655 5.726763 15 C 5.748301 6.878664 3.182327 10.375291 6.761138 16 C 4.756864 6.436709 1.302944 8.885056 6.015741 17 C 6.083496 8.071497 2.305141 7.760273 7.401582 18 C 5.280610 7.384525 1.379647 6.862064 6.587647 19 C 8.206498 10.360744 6.482069 1.159855 9.079970 20 C 5.645248 7.872725 2.463316 5.387470 6.876030 21 C 6.530229 8.781306 3.726328 4.831206 7.723090 22 C 7.237621 9.493058 4.871031 3.508697 8.324730 23 C 7.161687 9.377086 5.079543 2.595298 8.154391 24 C 6.362149 8.529171 4.247544 3.509284 7.352578 25 C 5.552886 7.738022 2.868479 4.832041 6.673006 26 C 3.993364 4.276014 4.420668 11.308414 4.589991 27 C 4.333457 4.331916 5.187554 11.482210 4.665383 28 C 5.395291 4.861635 6.538617 12.796727 5.476382 29 C 6.089130 5.319230 7.208928 13.881713 6.153907 30 C 5.852954 5.269898 6.681985 13.747488 6.096702 31 C 4.873548 4.766916 5.351296 12.526110 5.363458 32 H 2.099289 2.151360 6.393293 9.637230 1.080834 33 H 3.231563 2.148729 6.123929 12.219927 3.147817 34 H 3.266155 5.015246 1.926481 8.129345 4.388813 35 H 5.106423 6.101189 3.316522 10.930763 6.141725 36 H 6.955218 8.969324 3.347913 7.718615 8.262443 37 H 6.895627 9.100980 4.065792 5.634871 8.113702 38 H 8.056079 10.295315 5.827859 3.491287 9.113217 39 H 6.623263 8.677344 4.887664 3.492290 7.491595 40 H 5.165089 7.235453 2.525462 5.645565 6.255728 41 H 4.126185 4.411380 4.937803 10.681243 4.472479 42 H 7.025180 6.026012 8.283639 14.884215 6.961614 43 H 6.652000 5.947287 7.440762 14.657195 6.870177 44 H 3.262614 3.968892 4.036976 10.875178 4.124929 45 H 2.522281 4.196034 2.737368 9.113505 3.755937 46 H 5.645023 6.909842 3.002242 9.651641 6.642902 47 H 6.656205 7.875428 3.486575 10.576381 7.732215 48 H 6.074735 6.861069 4.184849 11.331584 6.938862 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345958 1.553554 0.000000 14 C 4.760583 2.549291 1.563840 0.000000 15 C 5.839113 3.921333 2.560260 1.535516 0.000000 16 C 5.442980 2.968027 2.521217 1.506478 2.487523 17 C 7.220676 4.774847 4.810232 3.917146 4.684013 18 C 6.668075 4.355197 4.256246 3.668897 4.359720 19 C 10.329589 8.891781 8.888961 8.909407 9.277221 20 C 7.372032 5.318649 5.261216 4.931408 5.495168 21 C 8.340593 6.338515 6.491884 6.137543 6.787161 22 C 9.211367 7.410093 7.553934 7.334018 7.902607 23 C 9.214816 7.603509 7.587679 7.528122 7.942637 24 C 8.347759 6.779801 6.569717 6.589212 6.879336 25 C 7.383645 5.594617 5.322166 5.229836 5.568237 26 C 3.218308 2.512406 1.526217 2.538097 3.003534 27 C 3.605554 3.567732 2.533145 3.629265 3.682349 28 C 4.237261 4.702507 3.806442 4.778973 4.685025 29 C 4.539685 5.064352 4.351014 5.133806 5.126202 30 C 4.232701 4.383403 3.849071 4.427625 4.658899 31 C 3.575753 3.107890 2.562997 3.125091 3.625093 32 H 3.131873 4.461633 5.200921 6.636306 7.615655 33 H 1.080478 2.854960 3.538755 4.813041 5.838133 34 H 4.374212 2.655156 1.924544 2.488235 3.076052 35 H 4.872961 2.750111 2.166485 1.092115 2.154507 36 H 8.144643 5.732847 5.869253 4.953819 5.683929 37 H 8.578748 6.487800 6.781094 6.303469 7.067111 38 H 10.039016 8.262387 8.510306 8.263405 8.883017 39 H 8.601340 7.243069 6.914448 7.064472 7.216421 40 H 6.851239 5.129171 4.619274 4.608391 4.789566 41 H 3.912402 3.807797 2.725390 3.871174 3.833185 42 H 5.363178 6.108929 5.433868 6.185462 6.094073 43 H 4.887618 5.066480 4.698355 5.102196 5.371932 44 H 2.733843 1.090371 2.190336 2.807997 4.226907 45 H 3.309068 1.090316 2.180518 2.761847 4.198607 46 H 6.023189 4.220464 2.781737 2.169497 1.092031 47 H 6.795345 4.715418 3.510909 2.171545 1.092350 48 H 5.800460 4.242392 2.824843 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734912 6.613675 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716937 3.034782 2.503548 3.719592 1.400245 22 C 5.972918 4.411634 3.775464 2.453552 2.420878 23 C 6.316451 5.202726 4.266778 1.435443 2.792172 24 C 5.538476 4.939342 3.764797 2.453808 2.421005 25 C 4.155861 3.756629 2.486850 3.720129 1.399857 26 C 3.866640 6.243137 5.748636 10.259117 6.749720 27 C 4.882233 7.240979 6.555128 10.498759 7.364316 28 C 6.137908 8.534834 7.909163 11.834637 8.745840 29 C 6.585734 8.991401 8.551432 12.880096 9.539436 30 C 5.874169 8.214072 7.955373 12.694343 9.080014 31 C 4.527763 6.848246 6.598238 11.451561 7.747398 32 H 6.811825 8.020832 7.118487 8.895334 7.198271 33 H 5.697798 7.609152 7.193378 11.234748 8.049617 34 H 2.453235 4.195548 3.175779 7.072215 3.772567 35 H 2.120047 4.267284 4.329109 9.790091 5.699088 36 H 3.489722 1.079778 2.208768 6.611385 2.940052 37 H 4.822890 2.753571 2.729219 4.584751 2.161129 38 H 6.859531 5.077147 4.648624 2.675348 3.403678 39 H 6.179923 5.875683 4.633382 2.675759 3.403976 40 H 3.778630 4.023008 2.686495 4.593628 2.150926 41 H 4.904163 7.143611 6.283707 9.740889 6.905839 42 H 7.650927 10.059212 9.629277 13.898765 10.611342 43 H 6.517750 8.773104 8.654864 13.586053 9.854577 44 H 3.356420 5.095761 4.951317 9.788069 6.059551 45 H 2.579366 3.930753 3.508941 8.030045 4.423314 46 H 2.771823 4.805880 4.202488 8.590643 5.102964 47 H 2.697441 4.501083 4.416734 9.468502 5.611708 48 H 3.440354 5.716496 5.412538 10.249797 6.538550 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386121 0.000000 26 C 8.005994 9.042602 8.998323 7.905042 6.702832 27 C 8.679133 9.581447 9.338050 8.132273 7.057057 28 C 10.062332 10.964756 10.698586 9.472669 8.421859 29 C 10.818461 11.820571 11.681277 10.510828 9.378522 30 C 10.293850 11.396497 11.419789 10.343442 9.121520 31 C 8.937343 10.064420 10.147882 9.122161 7.867840 32 H 7.956446 8.390028 8.114296 7.365478 6.877238 33 H 9.046794 10.005104 10.067390 9.182595 8.135179 34 H 5.091933 5.978566 5.818518 4.709430 3.527072 35 H 6.793376 8.061473 8.385744 7.534708 6.162455 36 H 2.942626 4.261969 5.272389 5.281478 4.281285 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147641 40 H 3.395675 3.872704 3.390759 2.142451 1.083569 41 H 8.239345 9.026732 8.651397 7.392877 6.419498 42 H 11.896466 12.887433 12.720138 11.530045 10.419662 43 H 11.021408 12.176227 12.282879 11.252873 9.998213 44 H 6.996870 8.149219 8.469589 7.717663 6.493494 45 H 5.341636 6.429119 6.724708 6.024327 4.851550 46 H 6.461702 7.448854 7.319242 6.159569 4.928084 47 H 6.817036 7.974605 8.117498 7.145008 5.828642 48 H 7.844166 8.946315 8.938176 7.824785 6.542696 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384308 32 H 5.560172 5.493264 6.270927 7.038404 7.091778 33 H 3.049547 3.542918 3.917723 3.899505 3.446018 34 H 3.196781 3.609131 4.993477 5.876978 5.634949 35 H 2.758420 4.040124 4.998660 5.055699 4.099470 36 H 7.296783 8.316168 9.604989 10.031186 9.209375 37 H 8.304624 9.118469 10.487283 11.129030 10.480090 38 H 10.013921 10.597578 11.981764 12.807447 12.337653 39 H 8.132136 8.174938 9.462291 10.593257 10.567491 40 H 5.898415 6.137849 7.480923 8.486488 8.320506 41 H 2.146027 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162232 43 H 3.410119 3.868864 3.377282 2.162213 1.083387 44 H 2.752550 3.992751 4.928288 4.987532 4.058883 45 H 3.461352 4.469154 5.690070 6.121618 5.430936 46 H 3.332391 3.678431 4.770696 5.476152 5.248320 47 H 4.010198 4.743022 5.666767 5.989984 5.425557 48 H 2.668763 3.205887 3.956698 4.270962 3.875652 31 32 33 34 35 31 C 0.000000 32 H 6.400360 0.000000 33 H 2.984001 4.162694 0.000000 34 H 4.434794 5.024630 4.939240 0.000000 35 H 2.823828 7.125650 4.718234 3.491066 0.000000 36 H 7.845899 8.834859 8.538015 5.235768 5.212359 37 H 9.101428 8.414195 9.218494 5.622405 6.806254 38 H 10.990942 9.136473 10.836867 6.999284 8.928248 39 H 9.422670 7.413388 9.462717 4.996036 8.072215 40 H 7.124834 6.524361 7.562913 2.752522 5.623861 41 H 3.367017 5.155026 4.125734 3.169515 4.522619 42 H 3.386795 7.796906 4.661508 6.930389 6.062990 43 H 2.135598 7.884364 3.962080 6.556522 4.572165 44 H 2.821550 5.160971 2.696451 3.633612 2.562777 45 H 4.113807 4.605197 3.796814 2.539769 3.070251 46 H 4.258956 7.389619 6.179874 2.648057 3.061398 47 H 4.432712 8.586356 6.758256 3.889286 2.512526 48 H 3.076791 7.833443 5.640693 3.743050 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726906 2.457403 0.000000 39 H 6.291842 4.957326 4.303442 0.000000 40 H 4.747464 4.298084 4.956549 2.472128 0.000000 41 H 8.219347 8.790190 10.065174 7.333051 5.455586 42 H 11.095113 12.212100 13.878814 11.571710 9.507927 43 H 9.719356 11.123948 13.085614 11.529319 9.238725 44 H 5.985858 7.000223 8.945417 8.242363 6.075936 45 H 4.836277 5.447280 7.241130 6.598903 4.561242 46 H 5.816744 6.899187 8.475802 6.380824 4.040731 47 H 5.393055 7.007455 8.908438 7.556022 5.157825 48 H 6.714314 8.125864 9.936820 8.085833 5.700268 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475553 5.984478 4.538688 0.000000 45 H 4.538513 7.176782 6.087473 1.771964 0.000000 46 H 3.518046 6.436035 6.082753 4.762082 4.411239 47 H 4.911898 6.909445 6.005986 4.907005 4.852966 48 H 3.563896 5.172203 4.573849 4.424166 4.756212 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319168 0.0729736 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4783809712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4359248218 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3245 386. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3667 3479. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000111 0.000001846 0.000001242 2 9 0.000000460 0.000001844 0.000001355 3 9 -0.000001558 -0.000000554 -0.000000711 4 8 -0.000000466 -0.000000515 0.000000142 5 7 0.000001605 -0.000000227 0.000000055 6 7 0.000001701 -0.000001147 -0.000000181 7 7 0.000002097 -0.000001456 -0.000000525 8 7 -0.000000228 0.000000423 0.000000050 9 7 -0.000000175 -0.000002956 -0.000002116 10 6 0.000002109 -0.000001920 -0.000000619 11 6 0.000001699 -0.000000336 0.000000169 12 6 0.000001060 0.000000140 0.000000303 13 6 -0.000000175 0.000000405 0.000000026 14 6 -0.000000520 0.000001252 0.000000662 15 6 -0.000001652 0.000001386 0.000000458 16 6 -0.000000159 0.000001199 0.000000644 17 6 0.000000283 0.000001281 0.000000905 18 6 -0.000000141 0.000000413 0.000000400 19 6 0.000000351 -0.000002801 -0.000001154 20 6 -0.000000067 -0.000000413 -0.000000299 21 6 0.000000461 -0.000000270 -0.000000184 22 6 0.000000245 -0.000001102 -0.000000525 23 6 -0.000000253 -0.000001670 -0.000001284 24 6 -0.000000504 -0.000001623 -0.000001410 25 6 -0.000000793 -0.000001018 -0.000000761 26 6 -0.000000556 0.000000665 0.000000211 27 6 -0.000000815 -0.000000072 -0.000000297 28 6 -0.000001163 0.000000091 -0.000000201 29 6 -0.000000774 0.000000782 0.000000299 30 6 -0.000000294 0.000001368 0.000000803 31 6 -0.000000064 0.000001137 0.000000711 32 1 0.000002303 -0.000002409 -0.000000988 33 1 0.000001745 0.000000069 0.000000478 34 1 -0.000000316 -0.000000373 -0.000000381 35 1 -0.000000285 0.000001840 0.000001048 36 1 0.000000416 0.000001463 0.000001013 37 1 0.000000899 0.000000096 0.000000274 38 1 0.000000891 -0.000001154 -0.000000475 39 1 -0.000000969 -0.000002215 -0.000001628 40 1 -0.000000961 -0.000000897 -0.000000844 41 1 -0.000001113 -0.000000576 -0.000000685 42 1 -0.000001005 0.000000814 0.000000297 43 1 -0.000000055 0.000001921 0.000001167 44 1 0.000001399 0.000000947 0.000000781 45 1 0.000001195 0.000000151 0.000000446 46 1 -0.000002021 0.000000770 0.000000031 47 1 -0.000002025 0.000001910 0.000000768 48 1 -0.000001925 0.000001489 0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002956 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000480 RMS 0.000000101 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -1.12D-10 DEPred=-3.25D-12 R= 3.45D+01 Trust test= 3.45D+01 RLast= 2.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00098 0.00302 0.00518 0.00678 0.00844 Eigenvalues --- 0.01051 0.01157 0.01477 0.01532 0.01632 Eigenvalues --- 0.01851 0.01922 0.01996 0.02104 0.02118 Eigenvalues --- 0.02155 0.02169 0.02177 0.02194 0.02210 Eigenvalues --- 0.02218 0.02233 0.02242 0.02253 0.02258 Eigenvalues --- 0.02275 0.02308 0.02331 0.02434 0.02506 Eigenvalues --- 0.02815 0.03279 0.03876 0.04312 0.04348 Eigenvalues --- 0.04951 0.05001 0.05264 0.05511 0.05592 Eigenvalues --- 0.05671 0.05821 0.06450 0.07069 0.07643 Eigenvalues --- 0.07832 0.08505 0.09381 0.10365 0.12494 Eigenvalues --- 0.13693 0.14984 0.15438 0.15771 0.15824 Eigenvalues --- 0.15973 0.15991 0.16003 0.16005 0.16013 Eigenvalues --- 0.16017 0.16042 0.16070 0.17068 0.18418 Eigenvalues --- 0.19189 0.20206 0.20903 0.21780 0.22321 Eigenvalues --- 0.22388 0.22985 0.23182 0.23562 0.23835 Eigenvalues --- 0.24029 0.24606 0.24900 0.24967 0.25051 Eigenvalues --- 0.25134 0.25690 0.26255 0.26297 0.27007 Eigenvalues --- 0.27812 0.28945 0.29647 0.30337 0.30587 Eigenvalues --- 0.31569 0.33054 0.34396 0.34503 0.34626 Eigenvalues --- 0.34682 0.34782 0.35066 0.35273 0.35399 Eigenvalues --- 0.35480 0.35500 0.35567 0.35574 0.35650 Eigenvalues --- 0.35853 0.35938 0.35981 0.36296 0.37133 Eigenvalues --- 0.39341 0.39832 0.41218 0.41353 0.42650 Eigenvalues --- 0.43309 0.44527 0.45274 0.46019 0.46325 Eigenvalues --- 0.46691 0.47073 0.47140 0.47382 0.47701 Eigenvalues --- 0.47988 0.48284 0.48645 0.50311 0.52055 Eigenvalues --- 0.52735 0.53213 0.53786 0.55545 0.59625 Eigenvalues --- 0.63235 0.67189 1.28547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-5.50282609D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.11666 0.42567 0.33556 0.12324 -0.00113 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 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 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=-7.707888D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992896 7.927640 6.677165 2 9 0 -2.007178 10.812286 2.835671 3 9 0 2.411859 9.469681 -0.000257 4 8 0 1.072983 8.393451 4.471028 5 7 0 1.117288 11.169564 5.084516 6 7 0 2.151595 10.906407 5.915069 7 7 0 2.699959 12.550480 4.462605 8 7 0 -0.511362 7.358183 6.486194 9 7 0 3.789777 4.282000 11.978686 10 6 0 3.071509 11.759038 5.503589 11 6 0 1.464398 12.145040 4.227307 12 6 0 -0.104903 10.396110 5.145252 13 6 0 -0.064506 9.169012 4.193342 14 6 0 -1.365190 8.319385 4.372094 15 6 0 -1.373696 7.104173 3.433479 16 6 0 -1.499353 7.859262 5.800296 17 6 0 -2.209252 7.235659 8.040489 18 6 0 -0.890928 7.007123 7.765300 19 6 0 2.997863 4.744355 11.268501 20 6 0 0.109709 6.429037 8.681390 21 6 0 -0.108376 6.398541 10.064212 22 6 0 0.832841 5.843719 10.916369 23 6 0 2.017535 5.316276 10.389660 24 6 0 2.251309 5.349016 9.010578 25 6 0 1.300633 5.902664 8.167357 26 6 0 0.062360 9.652419 2.751274 27 6 0 1.187881 9.325569 1.997018 28 6 0 1.313110 9.799839 0.701460 29 6 0 0.352737 10.600409 0.105759 30 6 0 -0.775799 10.932649 0.846853 31 6 0 -0.899414 10.457762 2.141268 32 1 0 4.042492 11.816324 5.974878 33 1 0 0.795141 12.524394 3.468612 34 1 0 0.904886 7.946718 5.320349 35 1 0 -2.219818 8.956944 4.135777 36 1 0 -2.757764 7.022037 8.945708 37 1 0 -1.011554 6.825680 10.485808 38 1 0 0.658260 5.825580 11.985926 39 1 0 3.170042 4.940529 8.605503 40 1 0 1.475463 5.924335 7.098206 41 1 0 1.961240 8.705595 2.430008 42 1 0 0.485215 10.953986 -0.909461 43 1 0 -1.559166 11.555905 0.432588 44 1 0 -0.946183 11.045184 4.900591 45 1 0 -0.210387 10.061386 6.177542 46 1 0 -0.494469 6.482332 3.614598 47 1 0 -2.270257 6.502748 3.599895 48 1 0 -1.364997 7.426579 2.389904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904070 0.000000 3 F 8.727957 5.419683 0.000000 4 O 4.649236 4.244119 4.789911 0.000000 5 N 5.471766 3.866167 5.515472 2.843437 0.000000 6 N 5.993299 5.175611 6.092865 3.092509 1.352354 7 N 7.660517 5.274976 5.430604 4.464080 2.190559 8 N 2.553187 5.243531 7.421435 2.764566 4.375367 9 N 9.348876 12.642945 13.126529 8.980531 10.104965 10 C 7.268693 5.814395 5.997384 4.048143 2.083765 11 C 6.607249 3.970482 5.091908 3.779818 1.344190 12 C 4.096414 3.020931 5.802467 2.419222 1.447643 13 C 4.035573 2.884024 4.879453 1.404452 2.488582 14 C 2.848903 2.997882 5.891242 2.441303 3.846266 15 C 3.717715 3.809038 5.631749 2.953808 5.045625 16 C 1.733276 4.215121 7.178959 2.944354 4.279866 17 C 1.718019 6.318484 9.539346 4.985439 5.939635 18 C 2.539618 6.326652 8.790704 4.078123 5.342795 19 C 8.191634 11.531819 12.233439 7.951523 9.113811 20 C 3.986087 7.607004 9.482426 4.744889 6.035339 21 C 4.704327 8.679770 10.820213 6.054666 7.004448 22 C 6.078639 9.902023 11.610927 6.935505 7.902914 23 C 6.760641 10.171883 11.196278 6.737314 7.950848 24 C 6.292520 9.279629 9.909632 5.591472 7.111874 25 C 4.975499 7.966987 8.981557 4.463037 6.105552 26 C 5.265176 2.373900 3.622769 2.358794 2.976344 27 C 6.429377 3.622440 2.346912 2.646275 3.596936 28 C 7.599728 4.074827 1.344865 4.030537 4.596267 29 C 7.843490 3.614763 2.351546 4.944187 5.069171 30 C 6.923738 2.342259 3.608190 4.795849 4.647333 31 C 5.599870 1.354631 4.065336 3.685038 3.638195 32 H 8.069186 6.889210 6.623287 4.774474 3.125357 33 H 6.765662 3.344386 4.896744 4.259896 2.133187 34 H 4.127229 4.781760 5.735786 0.974256 3.238436 35 H 2.848819 2.275475 6.230739 3.357447 4.114860 36 H 2.453914 7.229241 10.618204 6.047988 6.864897 37 H 4.432358 8.683830 11.343195 6.555973 7.250880 38 H 6.777355 10.756345 12.650026 7.952336 8.740614 39 H 7.114993 9.724819 9.754341 5.780503 7.443925 40 H 4.914951 7.361390 7.989649 3.627753 5.629890 41 H 6.571684 4.511214 2.587097 2.247710 3.718846 42 H 8.877664 4.500901 2.596492 5.987609 6.031065 43 H 7.363058 2.555091 4.506521 5.765268 5.380808 44 H 4.130899 2.333205 6.146297 3.360541 2.075383 45 H 3.541871 3.867869 6.737320 2.709471 2.045846 46 H 4.208369 4.652259 5.517080 2.615865 5.169968 47 H 3.467292 4.384674 6.609539 3.938386 5.954724 48 H 4.613212 3.474782 4.914446 3.348083 5.237615 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472966 6.431753 0.000000 9 N 9.128738 11.227063 7.624314 0.000000 10 C 1.320052 1.359440 5.759341 9.917101 0.000000 11 C 2.203405 1.321498 5.649797 11.283558 2.088229 12 C 2.438197 3.602022 3.345495 9.962263 3.474992 13 C 3.300605 4.375968 2.955665 9.967446 4.273122 14 C 4.630468 5.868201 2.474339 10.036653 5.726760 15 C 5.748300 6.878664 3.182328 10.375292 6.761136 16 C 4.756857 6.436704 1.302944 8.885055 6.015735 17 C 6.083485 8.071489 2.305141 7.760274 7.401571 18 C 5.280599 7.384516 1.379647 6.862064 6.587636 19 C 8.206479 10.360722 6.482069 1.159855 9.079946 20 C 5.645235 7.872713 2.463316 5.387470 6.876015 21 C 6.530215 8.781292 3.726328 4.831206 7.723074 22 C 7.237605 9.493042 4.871030 3.508697 8.324711 23 C 7.161669 9.377067 5.079542 2.595298 8.154369 24 C 6.362132 8.529152 4.247542 3.509284 7.352556 25 C 5.552871 7.738007 2.868478 4.832041 6.672988 26 C 3.993369 4.276019 4.420668 11.308412 4.589996 27 C 4.333465 4.331922 5.187556 11.482210 4.665390 28 C 5.395301 4.861644 6.538618 12.796728 5.476392 29 C 6.089139 5.319242 7.208929 13.881712 6.153918 30 C 5.852960 5.269908 6.681984 13.747485 6.096711 31 C 4.873553 4.766923 5.351295 12.526106 5.363464 32 H 2.099289 2.151360 6.393282 9.637199 1.080834 33 H 3.231563 2.148729 6.123928 12.219913 3.147817 34 H 3.266150 5.015240 1.926480 8.129342 4.388806 35 H 5.106422 6.101190 3.316522 10.930762 6.141725 36 H 6.955207 8.969316 3.347913 7.718617 8.262431 37 H 6.895614 9.100969 4.065792 5.634871 8.113688 38 H 8.056063 10.295298 5.827858 3.491288 9.113198 39 H 6.623244 8.677323 4.887663 3.492291 7.491571 40 H 5.165076 7.235438 2.525460 5.645565 6.255711 41 H 4.126193 4.411383 4.937806 10.681245 4.472485 42 H 7.025190 6.026025 8.283639 14.884215 6.961626 43 H 6.652007 5.947298 7.440760 14.657192 6.870186 44 H 3.262615 3.968891 4.036977 10.875174 4.124929 45 H 2.522283 4.196035 2.737364 9.113500 3.755938 46 H 5.645021 6.909841 3.002243 9.651642 6.642899 47 H 6.656202 7.875429 3.486575 10.576383 7.732212 48 H 6.074736 6.861072 4.184849 11.331585 6.938863 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345959 1.553555 0.000000 14 C 4.760584 2.549290 1.563840 0.000000 15 C 5.839116 3.921333 2.560260 1.535516 0.000000 16 C 5.442978 2.968025 2.521216 1.506478 2.487523 17 C 7.220671 4.774844 4.810232 3.917146 4.684014 18 C 6.668070 4.355195 4.256245 3.668897 4.359720 19 C 10.329573 8.891775 8.888958 8.909405 9.277221 20 C 7.372024 5.318646 5.261216 4.931407 5.495168 21 C 8.340583 6.338512 6.491883 6.137543 6.787162 22 C 9.211355 7.410089 7.553933 7.334017 7.902607 23 C 9.214802 7.603504 7.587676 7.528121 7.942637 24 C 8.347746 6.779796 6.569714 6.589211 6.879337 25 C 7.383636 5.594614 5.322164 5.229835 5.568237 26 C 3.218314 2.512407 1.526217 2.538097 3.003534 27 C 3.605561 3.567734 2.533145 3.629265 3.682349 28 C 4.237269 4.702508 3.806443 4.778973 4.685026 29 C 4.539695 5.064352 4.351014 5.133805 5.126203 30 C 4.232711 4.383402 3.849071 4.427624 4.658899 31 C 3.575762 3.107889 2.562997 3.125089 3.625094 32 H 3.131873 4.461633 5.200919 6.636303 7.615652 33 H 1.080478 2.854959 3.538758 4.813045 5.838140 34 H 4.374209 2.655156 1.924544 2.488235 3.076052 35 H 4.872965 2.750110 2.166485 1.092115 2.154508 36 H 8.144637 5.732844 5.869252 4.953819 5.683930 37 H 8.578739 6.487798 6.781094 6.303469 7.067111 38 H 10.039004 8.262383 8.510305 8.263404 8.883017 39 H 8.601326 7.243062 6.914444 7.064471 7.216422 40 H 6.851230 5.129166 4.619271 4.608390 4.789567 41 H 3.912407 3.807800 2.725391 3.871175 3.833185 42 H 5.363189 6.108929 5.433868 6.185462 6.094074 43 H 4.887628 5.066479 4.698354 5.102195 5.371933 44 H 2.733842 1.090371 2.190336 2.807998 4.226907 45 H 3.309069 1.090316 2.180518 2.761843 4.198604 46 H 6.023191 4.220464 2.781737 2.169497 1.092031 47 H 6.795348 4.715417 3.510909 2.171545 1.092350 48 H 5.800465 4.242392 2.824843 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734912 6.613675 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716937 3.034782 2.503548 3.719592 1.400245 22 C 5.972918 4.411634 3.775464 2.453552 2.420878 23 C 6.316450 5.202727 4.266777 1.435443 2.792172 24 C 5.538476 4.939342 3.764797 2.453808 2.421005 25 C 4.155860 3.756629 2.486849 3.720129 1.399857 26 C 3.866639 6.243137 5.748636 10.259115 6.749720 27 C 4.882234 7.240980 6.555130 10.498760 7.364318 28 C 6.137908 8.534835 7.909165 11.834638 8.745842 29 C 6.585733 8.991400 8.551432 12.880096 9.539437 30 C 5.874167 8.214069 7.955371 12.694340 9.080012 31 C 4.527761 6.848243 6.598236 11.451557 7.747396 32 H 6.811818 8.020820 7.118473 8.895305 7.198253 33 H 5.697798 7.609150 7.193375 11.234735 8.049611 34 H 2.453235 4.195548 3.175779 7.072213 3.772566 35 H 2.120047 4.267284 4.329110 9.790089 5.699088 36 H 3.489722 1.079778 2.208769 6.611387 2.940053 37 H 4.822889 2.753570 2.729219 4.584751 2.161129 38 H 6.859531 5.077147 4.648624 2.675348 3.403678 39 H 6.179922 5.875684 4.633382 2.675759 3.403976 40 H 3.778630 4.023008 2.686495 4.593628 2.150926 41 H 4.904165 7.143614 6.283711 9.740892 6.905843 42 H 7.650926 10.059211 9.629277 13.898765 10.611342 43 H 6.517748 8.773101 8.654862 13.586049 9.854575 44 H 3.356421 5.095762 4.951318 9.788065 6.059551 45 H 2.579360 3.930747 3.508936 8.030040 4.423310 46 H 2.771823 4.805881 4.202489 8.590644 5.102965 47 H 2.697441 4.501084 4.416735 9.468503 5.611708 48 H 3.440355 5.716496 5.412538 10.249798 6.538551 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.005994 9.042601 8.998322 7.905041 6.702831 27 C 8.679135 9.581449 9.338051 8.132274 7.057059 28 C 10.062334 10.964758 10.698587 9.472670 8.421861 29 C 10.818461 11.820571 11.681277 10.510828 9.378522 30 C 10.293848 11.396495 11.419787 10.343440 9.121519 31 C 8.937340 10.064418 10.147878 9.122158 7.867838 32 H 7.956427 8.390006 8.114270 7.365452 6.877218 33 H 9.046787 10.005095 10.067379 9.182585 8.135172 34 H 5.091933 5.978565 5.818516 4.709427 3.527070 35 H 6.793375 8.061472 8.385743 7.534707 6.162454 36 H 2.942627 4.261969 5.272390 5.281479 4.281286 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083863 2.157564 3.408462 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395675 3.872704 3.390759 2.142451 1.083569 41 H 8.239349 9.026735 8.651400 7.392880 6.419502 42 H 11.896466 12.887433 12.720138 11.530045 10.419663 43 H 11.021405 12.176224 12.282876 11.252871 9.998212 44 H 6.996870 8.149218 8.469586 7.717660 6.493493 45 H 5.341633 6.429115 6.724704 6.024323 4.851547 46 H 6.461702 7.448855 7.319243 6.159570 4.928085 47 H 6.817036 7.974606 8.117499 7.145009 5.828642 48 H 7.844167 8.946315 8.938177 7.824785 6.542696 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394060 1.384308 32 H 5.560176 5.493271 6.270938 7.038415 7.091787 33 H 3.049554 3.542924 3.917731 3.899515 3.446030 34 H 3.196782 3.609134 4.993480 5.876980 5.634950 35 H 2.758419 4.040123 4.998658 5.055696 4.099467 36 H 7.296782 8.316169 9.604989 10.031185 9.209372 37 H 8.304623 9.118471 10.487285 11.129029 10.480088 38 H 10.013920 10.597580 11.981766 12.807447 12.337651 39 H 8.132133 8.174938 9.462293 10.593257 10.567489 40 H 5.898414 6.137851 7.480925 8.486489 8.320505 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752547 3.992748 4.928284 4.987527 4.058877 45 H 3.461352 4.469156 5.690072 6.121617 5.430934 46 H 3.332392 3.678432 4.770699 5.476155 5.248322 47 H 4.010198 4.743022 5.666767 5.989984 5.425557 48 H 2.668764 3.205887 3.956698 4.270963 3.875653 31 32 33 34 35 31 C 0.000000 32 H 6.400366 0.000000 33 H 2.984012 4.162694 0.000000 34 H 4.434794 5.024622 4.939240 0.000000 35 H 2.823825 7.125649 4.718240 3.491066 0.000000 36 H 7.845896 8.834845 8.538011 5.235768 5.212359 37 H 9.101426 8.414178 9.218488 5.622405 6.806253 38 H 10.990939 9.136451 10.836857 6.999283 8.928248 39 H 9.422667 7.413360 9.462706 4.996032 8.072213 40 H 7.124832 6.524341 7.562907 2.752519 5.623860 41 H 3.367017 5.155031 4.125738 3.169519 4.522618 42 H 3.386795 7.796920 4.661519 6.930391 6.062987 43 H 2.135598 7.884375 3.962092 6.556523 4.572162 44 H 2.821545 5.160972 2.696448 3.633613 2.562778 45 H 4.113804 4.605199 3.796814 2.539770 3.070246 46 H 4.258958 7.389614 6.179880 2.648057 3.061398 47 H 4.432712 8.586351 6.758263 3.889286 2.512526 48 H 3.076793 7.833443 5.640702 3.743050 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726907 2.457403 0.000000 39 H 6.291843 4.957326 4.303442 0.000000 40 H 4.747465 4.298084 4.956549 2.472128 0.000000 41 H 8.219350 8.790194 10.065178 7.333053 5.455589 42 H 11.095111 12.212100 13.878814 11.571711 9.507928 43 H 9.719352 11.123944 13.085611 11.529317 9.238723 44 H 5.985859 7.000224 8.945416 8.242359 6.075934 45 H 4.836270 5.447276 7.241127 6.598898 4.561238 46 H 5.816745 6.899188 8.475802 6.380825 4.040732 47 H 5.393055 7.007455 8.908439 7.556024 5.157825 48 H 6.714315 8.125864 9.936820 8.085833 5.700268 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475552 5.984473 4.538681 0.000000 45 H 4.538518 7.176782 6.087470 1.771965 0.000000 46 H 3.518048 6.436037 6.082755 4.762083 4.411236 47 H 4.911898 6.909445 6.005987 4.907005 4.852961 48 H 3.563895 5.172204 4.573852 4.424167 4.756210 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319168 0.0729737 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4785732462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4361171127 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3275 3013. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1399 615. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001900 0.000001265 2 9 0.000000408 0.000001859 0.000001209 3 9 -0.000001471 -0.000000568 -0.000000738 4 8 -0.000000367 -0.000000281 -0.000000332 5 7 0.000001446 -0.000000391 0.000000074 6 7 0.000001722 -0.000001199 -0.000000407 7 7 0.000002196 -0.000001215 -0.000000311 8 7 -0.000000395 0.000000412 0.000000156 9 7 -0.000000032 -0.000003161 -0.000001932 10 6 0.000002061 -0.000001745 -0.000000619 11 6 0.000001749 -0.000000806 0.000000022 12 6 0.000001071 0.000000273 0.000000422 13 6 -0.000000204 0.000000577 0.000000205 14 6 -0.000000568 0.000001246 0.000000579 15 6 -0.000001731 0.000001371 0.000000519 16 6 -0.000000151 0.000001045 0.000000691 17 6 0.000000165 0.000001248 0.000000797 18 6 0.000000017 0.000000479 0.000000226 19 6 -0.000000224 -0.000002416 -0.000001700 20 6 -0.000000062 -0.000000295 -0.000000208 21 6 0.000000450 -0.000000360 -0.000000213 22 6 0.000000591 -0.000001152 -0.000000559 23 6 -0.000000057 -0.000001800 -0.000001055 24 6 -0.000000610 -0.000001742 -0.000001156 25 6 -0.000000581 -0.000000936 -0.000000752 26 6 -0.000000324 0.000000591 0.000000260 27 6 -0.000000841 -0.000000026 -0.000000261 28 6 -0.000001209 0.000000089 -0.000000084 29 6 -0.000000800 0.000000754 0.000000261 30 6 -0.000000298 0.000001349 0.000000753 31 6 -0.000000131 0.000001255 0.000000786 32 1 0.000002285 -0.000002401 -0.000000994 33 1 0.000001759 -0.000000006 0.000000379 34 1 -0.000000392 -0.000000432 -0.000000215 35 1 -0.000000242 0.000001786 0.000001083 36 1 0.000000435 0.000001431 0.000001023 37 1 0.000000925 0.000000122 0.000000284 38 1 0.000000888 -0.000001139 -0.000000541 39 1 -0.000001040 -0.000002226 -0.000001617 40 1 -0.000001009 -0.000000944 -0.000000826 41 1 -0.000001084 -0.000000592 -0.000000611 42 1 -0.000000985 0.000000811 0.000000292 43 1 -0.000000085 0.000001907 0.000001194 44 1 0.000001353 0.000000859 0.000000878 45 1 0.000001254 0.000000273 0.000000444 46 1 -0.000001994 0.000000773 0.000000031 47 1 -0.000002014 0.000001904 0.000000746 48 1 -0.000001907 0.000001519 0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003161 RMS 0.000001078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000149 RMS 0.000000042 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= 1.15D-10 DEPred=-7.71D-12 R=-1.49D+01 Trust test=-1.49D+01 RLast= 2.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00020 0.00275 0.00447 0.00601 0.00807 Eigenvalues --- 0.00996 0.01162 0.01547 0.01589 0.01686 Eigenvalues --- 0.01858 0.01964 0.02042 0.02101 0.02136 Eigenvalues --- 0.02157 0.02174 0.02182 0.02203 0.02211 Eigenvalues --- 0.02217 0.02242 0.02249 0.02258 0.02266 Eigenvalues --- 0.02281 0.02302 0.02340 0.02465 0.02520 Eigenvalues --- 0.03021 0.03404 0.03975 0.04309 0.04758 Eigenvalues --- 0.04841 0.05120 0.05520 0.05588 0.05732 Eigenvalues --- 0.05879 0.06000 0.06881 0.07112 0.07639 Eigenvalues --- 0.08340 0.08844 0.09658 0.10881 0.13299 Eigenvalues --- 0.13981 0.14285 0.15366 0.15728 0.15881 Eigenvalues --- 0.15947 0.15999 0.16003 0.16008 0.16013 Eigenvalues --- 0.16031 0.16065 0.16157 0.16708 0.18402 Eigenvalues --- 0.18770 0.19569 0.20780 0.21409 0.22038 Eigenvalues --- 0.22506 0.22966 0.23062 0.23700 0.23852 Eigenvalues --- 0.24291 0.24713 0.24950 0.25024 0.25249 Eigenvalues --- 0.25575 0.25820 0.26181 0.26637 0.27744 Eigenvalues --- 0.28143 0.29380 0.29927 0.30489 0.31339 Eigenvalues --- 0.32969 0.33291 0.34363 0.34543 0.34648 Eigenvalues --- 0.34702 0.34769 0.34980 0.35307 0.35427 Eigenvalues --- 0.35495 0.35529 0.35566 0.35594 0.35672 Eigenvalues --- 0.35836 0.35970 0.35991 0.36414 0.37027 Eigenvalues --- 0.39238 0.39936 0.41409 0.41465 0.42792 Eigenvalues --- 0.43342 0.44638 0.45207 0.46148 0.46364 Eigenvalues --- 0.47040 0.47047 0.47173 0.47612 0.47822 Eigenvalues --- 0.48295 0.48670 0.49285 0.50971 0.52081 Eigenvalues --- 0.53002 0.53278 0.53797 0.55645 0.59634 Eigenvalues --- 0.63684 0.66775 1.28734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.06955628D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.12700 0.05795 1.15978 -0.28029 0.18956 Iteration 1 RMS(Cart)= 0.00008406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 -0.00001 -0.00001 3.27541 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54142 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 -0.00001 -0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64534 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.02216 D106 3.10870 0.00000 0.00000 0.00001 0.00001 3.10871 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00193 0.00000 0.00000 0.00002 0.00002 -0.00192 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00239 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00001 0.00001 -3.14042 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00082 D116 3.14021 0.00000 0.00000 0.00001 0.00001 3.14021 D117 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 -0.00001 -0.00001 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000431 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-2.075086D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992914 7.927567 6.677142 2 9 0 -2.007230 10.812236 2.835653 3 9 0 2.411844 9.469721 -0.000259 4 8 0 1.072975 8.393522 4.471071 5 7 0 1.117301 11.169580 5.084539 6 7 0 2.151532 10.906409 5.915180 7 7 0 2.700120 12.550318 4.462618 8 7 0 -0.511354 7.358226 6.486202 9 7 0 3.789800 4.282028 11.978697 10 6 0 3.071542 11.758930 5.503688 11 6 0 1.464545 12.144953 4.227266 12 6 0 -0.104928 10.396181 5.145229 13 6 0 -0.064519 9.169061 4.193348 14 6 0 -1.365197 8.319433 4.372106 15 6 0 -1.373712 7.104232 3.433475 16 6 0 -1.499355 7.859284 5.800301 17 6 0 -2.209264 7.235581 8.040461 18 6 0 -0.890925 7.007110 7.765294 19 6 0 2.997884 4.744383 11.268514 20 6 0 0.109721 6.429041 8.681387 21 6 0 -0.108393 6.398486 10.064203 22 6 0 0.832828 5.843680 10.916365 23 6 0 2.017555 5.316299 10.389668 24 6 0 2.251357 5.349092 9.010592 25 6 0 1.300678 5.902732 8.167367 26 6 0 0.062340 9.652434 2.751268 27 6 0 1.187874 9.325610 1.997020 28 6 0 1.313082 9.799852 0.701450 29 6 0 0.352675 10.600365 0.105729 30 6 0 -0.775870 10.932587 0.846819 31 6 0 -0.899460 10.457733 2.141249 32 1 0 4.042499 11.816176 5.975034 33 1 0 0.795369 12.524293 3.468492 34 1 0 0.904871 7.946808 5.320400 35 1 0 -2.219825 8.956997 4.135800 36 1 0 -2.757792 7.021910 8.945658 37 1 0 -1.011599 6.825573 10.485794 38 1 0 0.658225 5.825499 11.985917 39 1 0 3.170112 4.940651 8.605525 40 1 0 1.475532 5.924437 7.098220 41 1 0 1.961259 8.705678 2.430023 42 1 0 0.485134 10.953917 -0.909502 43 1 0 -1.559260 11.555804 0.432539 44 1 0 -0.946174 11.045284 4.900521 45 1 0 -0.210463 10.061470 6.177518 46 1 0 -0.494479 6.482392 3.614571 47 1 0 -2.270267 6.502800 3.599902 48 1 0 -1.365035 7.426650 2.389904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904073 0.000000 3 F 8.727963 5.419682 0.000000 4 O 4.649228 4.244106 4.789944 0.000000 5 N 5.471827 3.866248 5.515481 2.843379 0.000000 6 N 5.993280 5.175680 6.092968 3.092464 1.352353 7 N 7.660586 5.275139 5.430512 4.463925 2.190557 8 N 2.553184 5.243505 7.421434 2.764542 4.375339 9 N 9.348885 12.642959 13.126550 8.980533 10.104951 10 C 7.268697 5.814513 5.997426 4.048029 2.083765 11 C 6.607358 3.970635 5.091778 3.779682 1.344190 12 C 4.096495 3.020927 5.802458 2.419212 1.447644 13 C 4.035596 2.884005 4.879458 1.404452 2.488573 14 C 2.848897 2.997827 5.891246 2.441304 3.846257 15 C 3.717670 3.808941 5.631741 2.953837 5.045613 16 C 1.733272 4.215092 7.178961 2.944341 4.279866 17 C 1.718019 6.318490 9.539350 4.985426 5.939685 18 C 2.539621 6.326649 8.790709 4.078106 5.342806 19 C 8.191643 11.531833 12.233459 7.951524 9.113797 20 C 3.986091 7.607003 9.482430 4.744872 6.035333 21 C 4.704331 8.679787 10.820235 6.054661 7.004478 22 C 6.078643 9.902040 11.610950 6.935502 7.902932 23 C 6.760649 10.171891 11.196292 6.737308 7.950833 24 C 6.292528 9.279622 9.909631 5.591458 7.111825 25 C 4.975506 7.966973 8.981549 4.463014 6.105501 26 C 5.265190 2.373896 3.622769 2.358806 2.976378 27 C 6.429389 3.622437 2.346912 2.646302 3.596940 28 C 7.599733 4.074827 1.344864 4.030565 4.596298 29 C 7.843486 3.614765 2.351545 4.944208 5.069241 30 C 6.923734 2.342262 3.608190 4.795860 4.647421 31 C 5.599876 1.354631 4.065336 3.685042 3.638270 32 H 8.069156 6.889328 6.623369 4.774362 3.125357 33 H 6.765827 3.344576 4.896492 4.259753 2.133189 34 H 4.127208 4.781734 5.735822 0.974255 3.238366 35 H 2.848826 2.275410 6.230749 3.357445 4.114855 36 H 2.453908 7.229252 10.618208 6.047977 6.864965 37 H 4.432362 8.683860 11.343226 6.555975 7.250942 38 H 6.777359 10.756372 12.650058 7.952338 8.740651 39 H 7.115000 9.724804 9.754331 5.780486 7.443852 40 H 4.914961 7.361365 7.989626 3.627719 5.629810 41 H 6.571705 4.511212 2.587095 2.247747 3.718808 42 H 8.877656 4.500904 2.596492 5.987632 6.031141 43 H 7.363052 2.555098 4.506519 5.765277 5.380915 44 H 4.131063 2.333202 6.146245 3.360540 2.075389 45 H 3.541920 3.867827 6.737329 2.709470 2.045842 46 H 4.208331 4.652169 5.517050 2.615898 5.169948 47 H 3.467216 4.384576 6.609534 3.938405 5.954712 48 H 4.613168 3.474666 4.914452 3.348133 5.237611 6 7 8 9 10 6 N 0.000000 7 N 2.261266 0.000000 8 N 4.472877 6.431662 0.000000 9 N 9.128667 11.226907 7.624330 0.000000 10 C 1.320052 1.359439 5.759225 9.916940 0.000000 11 C 2.203406 1.321499 5.649754 11.283487 2.088230 12 C 2.438190 3.602022 3.345528 9.962331 3.474987 13 C 3.300601 4.375916 2.955667 9.967473 4.273089 14 C 4.630432 5.868167 2.474342 10.036675 5.726715 15 C 5.748282 6.878597 3.182345 10.375331 6.761086 16 C 4.756799 6.436675 1.302945 8.885072 6.015672 17 C 6.083448 8.071521 2.305138 7.760280 7.401542 18 C 5.280530 7.384472 1.379649 6.862071 6.587549 19 C 8.206403 10.360575 6.482086 1.159854 9.079786 20 C 5.645150 7.872624 2.463322 5.387476 6.875891 21 C 6.530162 8.781260 3.726334 4.831210 7.722994 22 C 7.237545 9.492978 4.871039 3.508701 8.324608 23 C 7.161586 9.376931 5.079556 2.595300 8.154213 24 C 6.362021 8.528958 4.247557 3.509284 7.352354 25 C 5.552754 7.737829 2.868491 4.832043 6.672795 26 C 3.993434 4.276019 4.420662 11.308433 4.590037 27 C 4.333536 4.331837 5.187555 11.482230 4.665402 28 C 5.395410 4.861618 6.538613 12.796750 5.476464 29 C 6.089275 5.319333 7.208914 13.881735 6.154062 30 C 5.853089 5.270063 6.681966 13.747508 6.096872 31 C 4.873646 4.767038 5.351279 12.526128 5.363578 32 H 2.099289 2.151359 6.393136 9.636970 1.080834 33 H 3.231565 2.148730 6.123916 12.219866 3.147819 34 H 3.266062 5.015079 1.926451 8.129350 4.388660 35 H 5.106384 6.101199 3.316524 10.930780 6.141702 36 H 6.955184 8.969378 3.347912 7.718629 8.262424 37 H 6.895587 9.101000 4.065796 5.634874 8.113657 38 H 8.056020 10.295268 5.827867 3.491292 9.113122 39 H 6.623121 8.677074 4.887678 3.492289 7.491331 40 H 5.164939 7.235213 2.525477 5.645564 6.255485 41 H 4.126226 4.411193 4.937817 10.681264 4.472415 42 H 7.025342 6.026138 8.283624 14.884239 6.961793 43 H 6.652146 5.947514 7.440739 14.657217 6.870381 44 H 3.262606 3.968923 4.037059 10.875277 4.124941 45 H 2.522254 4.196039 2.737398 9.113601 3.755925 46 H 5.645006 6.909730 3.002272 9.651696 6.642825 47 H 6.656169 7.875374 3.486583 10.576410 7.732156 48 H 6.074746 6.861021 4.184867 11.331633 6.938842 11 12 13 14 15 11 C 0.000000 12 C 2.522718 0.000000 13 C 3.345910 1.553555 0.000000 14 C 4.760569 2.549290 1.563836 0.000000 15 C 5.839064 3.921332 2.560256 1.535518 0.000000 16 C 5.442986 2.968062 2.521223 1.506477 2.487519 17 C 7.220752 4.774934 4.810255 3.917143 4.683985 18 C 6.668081 4.355265 4.256264 3.668903 4.359721 19 C 10.329508 8.891844 8.888986 8.909427 9.277261 20 C 7.372001 5.318711 5.261232 4.931416 5.495182 21 C 8.340614 6.338602 6.491914 6.137553 6.787168 22 C 9.211360 7.410173 7.553963 7.334030 7.902623 23 C 9.214745 7.603570 7.587700 7.528138 7.942670 24 C 8.347635 6.779839 6.569726 6.589229 6.879380 25 C 7.383534 5.594652 5.322171 5.229850 5.568276 26 C 3.218291 2.512407 1.526216 2.538084 3.003495 27 C 3.605445 3.567727 2.533150 3.629269 3.682342 28 C 4.237194 4.702503 3.806446 4.778968 4.684996 29 C 4.539721 5.064351 4.351012 5.133781 5.126134 30 C 4.232813 4.383403 3.849064 4.427587 4.658810 31 C 3.575849 3.107888 2.562989 3.125054 3.625015 32 H 3.131875 4.461627 5.200887 6.636246 7.615595 33 H 1.080478 2.854968 3.538701 4.813046 5.838082 34 H 4.374082 2.655147 1.924544 2.488236 3.076095 35 H 4.872987 2.750088 2.166477 1.092116 2.154509 36 H 8.144748 5.732944 5.869278 4.953813 5.683891 37 H 8.578826 6.487906 6.781134 6.303477 7.067105 38 H 10.039040 8.262478 8.510341 8.263416 8.883028 39 H 8.601167 7.243090 6.914449 7.064491 7.216475 40 H 6.851081 5.129183 4.619267 4.608409 4.789620 41 H 3.912214 3.807792 2.725402 3.871199 3.833220 42 H 5.363226 6.108929 5.433866 6.185436 6.094000 43 H 4.887785 5.066484 4.698348 5.102151 5.371828 44 H 2.733882 1.090372 2.190347 2.808036 4.226926 45 H 3.309084 1.090316 2.180511 2.761814 4.198593 46 H 6.023102 4.220475 2.781733 2.169499 1.092030 47 H 6.795314 4.715416 3.510905 2.171545 1.092351 48 H 5.800414 4.242382 2.824845 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431316 0.000000 18 C 2.226564 1.365992 0.000000 19 C 7.734929 6.613682 5.702221 0.000000 20 C 3.596579 2.537515 1.474680 4.227622 0.000000 21 C 4.716945 3.034785 2.503549 3.719594 1.400246 22 C 5.972927 4.411637 3.775466 2.453554 2.420880 23 C 6.316464 5.202732 4.266783 1.435445 2.792177 24 C 5.538490 4.939346 3.764801 2.453811 2.421006 25 C 4.155873 3.756632 2.486853 3.720134 1.399855 26 C 3.866636 6.243150 5.748644 10.259136 6.749727 27 C 4.882238 7.240990 6.555137 10.498780 7.364325 28 C 6.137905 8.534840 7.909169 11.834660 8.745847 29 C 6.585718 8.991400 8.551430 12.880118 9.539438 30 C 5.874146 8.214071 7.955369 12.694362 9.080014 31 C 4.527744 6.848252 6.598239 11.451578 7.747400 32 H 6.811730 8.020747 7.118344 8.895078 7.198077 33 H 5.697841 7.609284 7.193428 11.234697 8.049626 34 H 2.453215 4.195523 3.175755 7.072220 3.772547 35 H 2.120050 4.267290 4.329117 9.790108 5.699096 36 H 3.489718 1.079778 2.208771 6.611399 2.940062 37 H 4.822894 2.753572 2.729219 4.584752 2.161129 38 H 6.859539 5.077150 4.648626 2.675347 3.403680 39 H 6.179938 5.875687 4.633386 2.675761 3.403977 40 H 3.778648 4.023013 2.686501 4.593630 2.150925 41 H 4.904182 7.143631 6.283725 9.740912 6.905854 42 H 7.650908 10.059207 9.629274 13.898788 10.611342 43 H 6.517723 8.773102 8.654859 13.586073 9.854577 44 H 3.356517 5.095926 4.951447 9.788170 6.059667 45 H 2.579372 3.930829 3.509013 8.030140 4.423395 46 H 2.771826 4.805859 4.202499 8.590700 5.102991 47 H 2.697427 4.501028 4.416719 9.468530 5.611708 48 H 3.440352 5.716469 5.412542 10.249846 6.538569 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407637 1.399685 0.000000 24 C 2.789219 2.426687 1.399138 0.000000 25 C 2.414382 2.789150 2.407579 1.386123 0.000000 26 C 8.006019 9.042625 8.998338 7.905042 6.702826 27 C 8.679158 9.581472 9.338066 8.132274 7.057053 28 C 10.062357 10.964781 10.698602 9.472670 8.421853 29 C 10.818483 11.820594 11.681292 10.510826 9.378511 30 C 10.293870 11.396519 11.419802 10.343438 9.121508 31 C 8.937364 10.064441 10.147893 9.122157 7.867830 32 H 7.956291 8.389842 8.114049 7.365187 6.876970 33 H 9.046861 10.005139 10.067353 9.182499 8.135099 34 H 5.091922 5.978558 5.818515 4.709424 3.527057 35 H 6.793385 8.061482 8.385757 7.534722 6.162467 36 H 2.942637 4.261979 5.272401 5.281487 4.281293 37 H 1.084400 2.133405 3.385694 3.873383 3.401964 38 H 2.146859 1.083863 2.157563 3.408459 3.872988 39 H 3.873193 3.408569 2.157004 1.083981 2.147643 40 H 3.395673 3.872702 3.390759 2.142450 1.083568 41 H 8.239375 9.026760 8.651416 7.392883 6.419501 42 H 11.896488 12.887457 12.720153 11.530043 10.419651 43 H 11.021429 12.176250 12.282892 11.252870 9.998201 44 H 6.997015 8.149351 8.469692 7.717739 6.493571 45 H 5.341740 6.429221 6.724799 6.024399 4.851613 46 H 6.461722 7.448885 7.319291 6.159629 4.928138 47 H 6.817020 7.974602 8.117520 7.145047 5.828676 48 H 7.844178 8.946336 8.938216 7.824835 6.542739 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385311 0.000000 29 C 2.825198 2.428897 1.384950 0.000000 30 C 2.443013 2.785970 2.380744 1.390395 0.000000 31 C 1.394880 2.378963 2.720509 2.394061 1.384308 32 H 5.560227 5.493305 6.271042 7.038590 7.091967 33 H 3.049478 3.542720 3.917541 3.899443 3.446083 34 H 3.196789 3.609160 4.993507 5.876996 5.634953 35 H 2.758412 4.040131 4.998659 5.055679 4.099434 36 H 7.296798 8.316181 9.604996 10.031186 9.209376 37 H 8.304660 9.118505 10.487319 11.129063 10.480122 38 H 10.013953 10.597611 11.981799 12.807481 12.337685 39 H 8.132126 8.174929 9.462283 10.593245 10.567478 40 H 5.898395 6.137830 7.480902 8.486462 8.320480 41 H 2.146029 1.081634 2.146000 3.402900 3.867497 42 H 3.908177 3.404864 2.147680 1.083161 2.162232 43 H 3.410118 3.868864 3.377281 2.162212 1.083387 44 H 2.752529 3.992712 4.928238 4.987483 4.058842 45 H 3.461347 4.469161 5.690076 6.121614 5.430919 46 H 3.332342 3.678405 4.770649 5.476070 5.248225 47 H 4.010166 4.743018 5.666742 5.989917 5.425468 48 H 2.668726 3.205893 3.956675 4.270884 3.875542 31 32 33 34 35 31 C 0.000000 32 H 6.400488 0.000000 33 H 2.984073 4.162696 0.000000 34 H 4.434790 5.024467 4.939122 0.000000 35 H 2.823793 7.125615 4.718293 3.491057 0.000000 36 H 7.845907 8.834792 8.538180 5.235745 5.212361 37 H 9.101461 8.414094 9.218626 5.622394 6.806261 38 H 10.990972 9.136314 10.836936 6.999278 8.928257 39 H 9.422658 7.413055 9.462565 4.996033 8.072230 40 H 7.124810 6.524067 7.562780 2.752504 5.623878 41 H 3.367017 5.154984 4.125475 3.169562 4.522643 42 H 3.386795 7.797126 4.661454 6.930409 6.062967 43 H 2.135599 7.884590 3.962230 6.556522 4.572121 44 H 2.821521 5.160980 2.696506 3.633623 2.562796 45 H 4.113783 4.605180 3.796843 2.539767 3.070180 46 H 4.258876 7.389533 6.179775 2.648121 3.061400 47 H 4.432638 8.586282 6.758238 3.889316 2.512532 48 H 3.076696 7.833424 5.640627 3.743106 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336612 0.000000 38 H 4.726917 2.457403 0.000000 39 H 6.291850 4.957323 4.303439 0.000000 40 H 4.747473 4.298083 4.956547 2.472126 0.000000 41 H 8.219368 8.790229 10.065209 7.333047 5.455575 42 H 11.095108 12.212133 13.878849 11.571699 9.507900 43 H 9.719355 11.123981 13.085648 11.529306 9.238699 44 H 5.986036 7.000394 8.945562 8.242415 6.075986 45 H 4.836363 5.447393 7.241241 6.598962 4.561284 46 H 5.816713 6.899194 8.475828 6.380894 4.040800 47 H 5.392983 7.007420 8.908426 7.556077 5.157882 48 H 6.714275 8.125862 9.936837 8.085895 5.700325 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950476 2.518508 0.000000 44 H 4.475520 5.984426 4.538653 0.000000 45 H 4.538532 7.176780 6.087452 1.771971 0.000000 46 H 3.518068 6.435947 6.082647 4.762108 4.411254 47 H 4.911935 6.909371 6.005878 4.907035 4.852941 48 H 3.563952 5.172120 4.573720 4.424156 4.756190 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774627 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319167 0.0729741 0.0655463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4793180550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4368619129 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000026 -0.000010 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3654 3594. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3042 2472. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000972 0.000002124 0.000002253 2 9 -0.000000095 0.000002967 0.000000030 3 9 -0.000001067 -0.000000791 -0.000001058 4 8 0.000000002 0.000000157 -0.000004774 5 7 0.000001231 -0.000001402 -0.000000936 6 7 0.000002460 -0.000001258 -0.000000921 7 7 0.000002984 -0.000001441 -0.000001981 8 7 0.000000054 0.000000466 0.000001132 9 7 0.000000617 -0.000003400 -0.000001041 10 6 0.000001272 -0.000001021 0.000000568 11 6 0.000001159 -0.000000241 0.000001781 12 6 0.000001347 0.000000307 0.000000910 13 6 -0.000000387 0.000000985 0.000001593 14 6 -0.000001362 0.000000620 -0.000000294 15 6 -0.000002629 0.000001144 0.000000993 16 6 0.000002020 0.000000173 0.000001297 17 6 -0.000000940 0.000001162 0.000001318 18 6 0.000000031 0.000001417 -0.000001854 19 6 -0.000001769 -0.000001544 -0.000003897 20 6 -0.000001126 -0.000000636 0.000000402 21 6 0.000000198 0.000000745 -0.000000214 22 6 0.000000629 -0.000001672 -0.000000055 23 6 0.000000207 -0.000001979 -0.000000246 24 6 -0.000000570 -0.000001554 -0.000001795 25 6 0.000000369 -0.000001842 -0.000001139 26 6 0.000002221 0.000001048 0.000001198 27 6 -0.000001163 -0.000000222 -0.000000122 28 6 -0.000001633 -0.000000307 0.000000663 29 6 -0.000001207 0.000001570 0.000000498 30 6 -0.000000084 0.000001446 0.000000100 31 6 -0.000000506 0.000001374 0.000000181 32 1 0.000002254 -0.000002166 -0.000000860 33 1 0.000001922 -0.000000082 0.000000680 34 1 -0.000000521 -0.000001262 0.000000347 35 1 -0.000000008 0.000000468 0.000001983 36 1 0.000000851 0.000001253 0.000001713 37 1 0.000000773 0.000000164 0.000000269 38 1 0.000000623 -0.000001012 -0.000000699 39 1 -0.000001025 -0.000002115 -0.000001792 40 1 -0.000000931 -0.000000618 -0.000001091 41 1 -0.000001006 -0.000001112 -0.000000032 42 1 -0.000000941 0.000000776 0.000000375 43 1 -0.000000181 0.000001946 0.000001395 44 1 0.000001723 -0.000000001 0.000001178 45 1 0.000000584 0.000001275 0.000000683 46 1 -0.000001642 0.000000838 0.000000205 47 1 -0.000001828 0.000001856 0.000000514 48 1 -0.000001937 0.000001399 0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004774 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005156 RMS 0.000000888 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= 4.15D-10 DEPred=-2.08D-11 R=-2.00D+01 Trust test=-2.00D+01 RLast= 3.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00058 0.00259 0.00288 0.00472 0.00702 Eigenvalues --- 0.00951 0.00964 0.01243 0.01472 0.01656 Eigenvalues --- 0.01740 0.01849 0.02006 0.02100 0.02115 Eigenvalues --- 0.02157 0.02169 0.02174 0.02201 0.02213 Eigenvalues --- 0.02221 0.02235 0.02243 0.02246 0.02258 Eigenvalues --- 0.02276 0.02292 0.02331 0.02389 0.02519 Eigenvalues --- 0.02887 0.03255 0.03404 0.04325 0.04619 Eigenvalues --- 0.04901 0.05124 0.05226 0.05515 0.05619 Eigenvalues --- 0.05815 0.05928 0.06173 0.06630 0.06976 Eigenvalues --- 0.07504 0.08389 0.08836 0.09367 0.11704 Eigenvalues --- 0.13516 0.14837 0.15261 0.15816 0.15920 Eigenvalues --- 0.15967 0.15997 0.16004 0.16008 0.16011 Eigenvalues --- 0.16023 0.16092 0.16140 0.16732 0.18581 Eigenvalues --- 0.18970 0.19376 0.20397 0.21182 0.21745 Eigenvalues --- 0.21999 0.22520 0.22957 0.23573 0.23684 Eigenvalues --- 0.23976 0.24592 0.24781 0.24983 0.25018 Eigenvalues --- 0.25286 0.25628 0.25835 0.26111 0.27539 Eigenvalues --- 0.28341 0.29283 0.30158 0.30611 0.31330 Eigenvalues --- 0.32091 0.33289 0.33953 0.34562 0.34614 Eigenvalues --- 0.34636 0.34830 0.35009 0.35154 0.35419 Eigenvalues --- 0.35504 0.35535 0.35542 0.35575 0.35600 Eigenvalues --- 0.35770 0.35953 0.36131 0.36264 0.36747 Eigenvalues --- 0.38989 0.39720 0.41364 0.42154 0.42850 Eigenvalues --- 0.43152 0.43397 0.45154 0.45879 0.46431 Eigenvalues --- 0.46985 0.47023 0.47139 0.47378 0.47726 Eigenvalues --- 0.48124 0.48299 0.49685 0.50247 0.51997 Eigenvalues --- 0.52996 0.53223 0.54028 0.55670 0.59648 Eigenvalues --- 0.62608 0.66282 1.28782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-3.80008359D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02494 0.49425 0.09391 0.33118 0.05571 Iteration 1 RMS(Cart)= 0.00008056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27541 0.00000 0.00001 0.00000 0.00001 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54142 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00001 0.00000 0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11293 0.00000 0.00001 0.00000 0.00001 2.11294 A5 2.25558 0.00000 -0.00001 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95448 0.00000 0.00001 0.00000 0.00001 1.95449 A16 1.90069 0.00000 -0.00001 0.00000 -0.00001 1.90068 A17 1.86024 0.00000 0.00001 0.00000 0.00001 1.86025 A18 1.93133 0.00000 -0.00001 0.00000 -0.00001 1.93132 A19 1.91786 0.00000 0.00001 0.00000 0.00001 1.91787 A20 1.89711 0.00000 -0.00001 0.00000 -0.00001 1.89710 A21 1.91354 0.00000 0.00001 0.00000 0.00001 1.91356 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 -0.00001 0.00000 -0.00001 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92752 0.00000 0.00001 0.00000 0.00001 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92664 0.00000 -0.00001 0.00000 -0.00001 1.92663 A29 1.88489 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15197 0.00000 0.00000 0.00000 0.00000 2.15196 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10974 0.00000 0.00001 0.00000 0.00001 2.10975 A44 2.24728 0.00000 -0.00001 0.00000 -0.00001 2.24727 A45 1.99294 0.00000 0.00001 0.00000 0.00001 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07938 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09288 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09845 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09924 0.00000 -0.00001 0.00000 -0.00001 2.09923 A67 2.13975 0.00001 0.00001 0.00000 0.00001 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 -0.00001 0.00000 -0.00001 3.14149 A85 3.14191 0.00000 0.00000 0.00000 0.00000 3.14191 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12761 0.00000 0.00002 0.00000 0.00002 3.12763 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11308 0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.26406 0.00000 0.00000 0.00000 -0.00001 1.26405 D6 -0.84941 0.00000 -0.00001 0.00000 -0.00001 -0.84941 D7 -2.95042 0.00000 -0.00001 0.00000 -0.00001 -2.95043 D8 0.00509 0.00000 0.00000 0.00000 0.00000 0.00509 D9 3.08660 0.00000 0.00005 0.00000 0.00005 3.08665 D10 -0.00612 0.00000 0.00001 0.00000 0.00001 -0.00610 D11 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14019 D12 -3.08125 0.00000 -0.00005 0.00000 -0.00005 -3.08129 D13 0.06786 0.00000 -0.00006 0.00000 -0.00006 0.06780 D14 -1.58287 0.00000 0.00003 0.00000 0.00003 -1.58284 D15 2.55867 0.00000 0.00004 0.00000 0.00004 2.55871 D16 0.51494 0.00000 0.00005 0.00000 0.00005 0.51499 D17 1.48562 0.00000 0.00009 0.00000 0.00009 1.48571 D18 -0.65603 0.00000 0.00011 0.00000 0.00010 -0.65592 D19 -2.69976 0.00000 0.00012 0.00000 0.00012 -2.69964 D20 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00088 0.00000 0.00001 0.00000 0.00001 -0.00087 D23 -3.13536 0.00000 0.00001 0.00000 0.00001 -3.13535 D24 0.00415 0.00000 -0.00001 0.00000 -0.00001 0.00414 D25 3.13788 0.00000 -0.00001 0.00000 -0.00001 3.13788 D26 -0.00852 0.00000 0.00000 0.00000 0.00000 -0.00852 D27 -3.13583 0.00000 -0.00002 0.00000 -0.00002 -3.13585 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D30 0.95239 0.00000 0.00007 0.00000 0.00006 0.95246 D31 3.07455 0.00000 0.00007 0.00000 0.00006 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0.00002 2.04341 D51 -1.06628 0.00000 0.00002 0.00000 0.00002 -1.06627 D52 -2.13110 0.00000 0.00003 0.00000 0.00003 -2.13107 D53 1.04242 0.00000 0.00002 0.00000 0.00002 1.04244 D54 1.00700 0.00000 0.00000 0.00000 0.00000 1.00701 D55 3.10348 0.00000 0.00001 0.00000 0.00001 3.10349 D56 -1.08918 0.00000 0.00001 0.00000 0.00001 -1.08917 D57 -1.13159 0.00000 0.00001 0.00000 0.00001 -1.13158 D58 0.96488 0.00000 0.00002 0.00000 0.00002 0.96490 D59 3.05541 0.00000 0.00002 0.00000 0.00002 3.05543 D60 3.08496 0.00000 0.00001 0.00000 0.00001 3.08497 D61 -1.10175 0.00000 0.00002 0.00000 0.00002 -1.10173 D62 0.98878 0.00000 0.00002 0.00000 0.00002 0.98879 D63 2.36972 0.00000 -0.00006 0.00000 -0.00006 2.36966 D64 -0.78747 0.00000 -0.00004 0.00000 -0.00003 -0.78750 D65 -1.76454 0.00000 -0.00006 0.00000 -0.00006 -1.76460 D66 1.36146 0.00000 -0.00004 0.00000 -0.00003 1.36143 D67 0.30969 0.00000 -0.00006 0.00000 -0.00006 0.30963 D68 -2.84750 0.00000 -0.00004 0.00000 -0.00003 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10443 0.00000 0.00000 0.00000 0.00000 3.10443 D72 -0.02645 0.00000 0.00000 0.00000 0.00000 -0.02645 D73 2.83198 0.00000 -0.00001 0.00000 -0.00001 2.83197 D74 -0.30741 0.00000 0.00000 0.00000 0.00000 -0.30741 D75 -0.32081 0.00000 -0.00001 0.00000 -0.00001 -0.32082 D76 2.82298 0.00000 0.00000 0.00000 0.00000 2.82298 D77 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D78 -0.02758 0.00000 0.00001 0.00000 0.00001 -0.02757 D79 -0.01121 0.00000 -0.00001 0.00000 -0.00001 -0.01122 D80 3.11183 0.00000 0.00000 0.00000 0.00000 3.11183 D81 -3.13620 0.00000 -0.00001 0.00000 -0.00001 -3.13621 D82 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D83 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D84 -3.14055 0.00000 0.00001 0.00000 0.00001 -3.14054 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D87 -3.11602 0.00000 0.00000 0.00000 0.00000 -3.11601 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13800 0.00000 -0.00001 0.00000 -0.00001 3.13799 D90 0.00042 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13508 0.00000 -0.00001 0.00000 -0.00001 -3.13508 D99 3.13841 0.00000 0.00001 0.00000 0.00001 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10964 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02718 0.00000 0.00000 0.00000 0.00000 0.02718 D103 0.00174 0.00000 0.00001 0.00000 0.00001 0.00175 D104 3.13856 0.00000 0.00001 0.00000 0.00001 3.13857 D105 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02217 D106 3.10871 0.00000 -0.00001 0.00000 -0.00001 3.10870 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00192 0.00000 -0.00002 0.00000 -0.00002 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14042 0.00000 -0.00001 0.00000 -0.00001 -3.14043 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00082 0.00000 -0.00001 0.00000 -0.00001 -0.00083 D116 3.14021 0.00000 -0.00001 0.00000 -0.00001 3.14021 D117 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D118 3.14116 0.00000 0.00001 0.00000 0.00001 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00071 0.00000 0.00001 0.00000 0.00001 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000413 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-5.984329D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927632 6.677163 2 9 0 -2.007180 10.812286 2.835669 3 9 0 2.411859 9.469682 -0.000256 4 8 0 1.072981 8.393453 4.471028 5 7 0 1.117290 11.169562 5.084517 6 7 0 2.151594 10.906403 5.915073 7 7 0 2.699966 12.550471 4.462607 8 7 0 -0.511362 7.358185 6.486195 9 7 0 3.789781 4.282007 11.978685 10 6 0 3.071511 11.759030 5.503593 11 6 0 1.464404 12.145035 4.227307 12 6 0 -0.104903 10.396111 5.145252 13 6 0 -0.064508 9.169014 4.193342 14 6 0 -1.365191 8.319387 4.372094 15 6 0 -1.373699 7.104175 3.433479 16 6 0 -1.499354 7.859262 5.800296 17 6 0 -2.209254 7.235652 8.040487 18 6 0 -0.890929 7.007122 7.765300 19 6 0 2.997865 4.744360 11.268501 20 6 0 0.109709 6.429038 8.681390 21 6 0 -0.108377 6.398540 10.064211 22 6 0 0.832841 5.843720 10.916369 23 6 0 2.017537 5.316280 10.389660 24 6 0 2.251311 5.349022 9.010578 25 6 0 1.300635 5.902669 8.167357 26 6 0 0.062359 9.652420 2.751274 27 6 0 1.187880 9.325571 1.997019 28 6 0 1.313109 9.799840 0.701461 29 6 0 0.352736 10.600410 0.105759 30 6 0 -0.775800 10.932649 0.846852 31 6 0 -0.899415 10.457762 2.141267 32 1 0 4.042494 11.816313 5.974883 33 1 0 0.795150 12.524389 3.468610 34 1 0 0.904885 7.946720 5.320350 35 1 0 -2.219820 8.956945 4.135778 36 1 0 -2.757766 7.022027 8.945705 37 1 0 -1.011556 6.825676 10.485808 38 1 0 0.658260 5.825579 11.985925 39 1 0 3.170045 4.940538 8.605503 40 1 0 1.475465 5.924342 7.098206 41 1 0 1.961240 8.705597 2.430009 42 1 0 0.485215 10.953986 -0.909461 43 1 0 -1.559168 11.555905 0.432587 44 1 0 -0.946182 11.045186 4.900590 45 1 0 -0.210389 10.061387 6.177542 46 1 0 -0.494471 6.482334 3.614596 47 1 0 -2.270260 6.502750 3.599896 48 1 0 -1.365002 7.426582 2.389904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904074 0.000000 3 F 8.727958 5.419683 0.000000 4 O 4.649237 4.244119 4.789911 0.000000 5 N 5.471772 3.866171 5.515471 2.843434 0.000000 6 N 5.993302 5.175615 6.092867 3.092505 1.352354 7 N 7.660523 5.274982 5.430600 4.464074 2.190559 8 N 2.553187 5.243531 7.421434 2.764565 4.375363 9 N 9.348876 12.642945 13.126526 8.980529 10.104958 10 C 7.268697 5.814400 5.997384 4.048138 2.083766 11 C 6.607256 3.970487 5.091903 3.779812 1.344189 12 C 4.096420 3.020932 5.802467 2.419221 1.447643 13 C 4.035575 2.884024 4.879453 1.404452 2.488581 14 C 2.848903 2.997882 5.891242 2.441303 3.846265 15 C 3.717711 3.809037 5.631750 2.953809 5.045624 16 C 1.733277 4.215122 7.178959 2.944355 4.279866 17 C 1.718019 6.318487 9.539347 4.985440 5.939638 18 C 2.539618 6.326654 8.790704 4.078123 5.342794 19 C 8.191634 11.531819 12.233436 7.951521 9.113804 20 C 3.986087 7.607005 9.482425 4.744888 6.035335 21 C 4.704327 8.679771 10.820213 6.054666 7.004446 22 C 6.078639 9.902024 11.610926 6.935505 7.902911 23 C 6.760641 10.171883 11.196276 6.737313 7.950842 24 C 6.292520 9.279629 9.909629 5.591470 7.111867 25 C 4.975499 7.966987 8.981554 4.463035 6.105545 26 C 5.265178 2.373900 3.622769 2.358795 2.976344 27 C 6.429378 3.622440 2.346912 2.646274 3.596934 28 C 7.599729 4.074827 1.344865 4.030536 4.596267 29 C 7.843492 3.614762 2.351546 4.944187 5.069173 30 C 6.923741 2.342259 3.608190 4.795849 4.647336 31 C 5.599874 1.354631 4.065336 3.685038 3.638197 32 H 8.069188 6.889216 6.623288 4.774470 3.125357 33 H 6.765671 3.344393 4.896735 4.259891 2.133187 34 H 4.127231 4.781761 5.735785 0.974256 3.238433 35 H 2.848819 2.275476 6.230741 3.357448 4.114861 36 H 2.453914 7.229245 10.618204 6.047989 6.864902 37 H 4.432359 8.683832 11.343195 6.555974 7.250880 38 H 6.777356 10.756347 12.650025 7.952336 8.740611 39 H 7.114992 9.724818 9.754337 5.780500 7.443916 40 H 4.914950 7.361388 7.989646 3.627749 5.629882 41 H 6.571685 4.511215 2.587097 2.247709 3.718843 42 H 8.877666 4.500901 2.596492 5.987609 6.031067 43 H 7.363061 2.555090 4.506521 5.765268 5.380812 44 H 4.130909 2.333207 6.146295 3.360541 2.075383 45 H 3.541877 3.867870 6.737320 2.709471 2.045846 46 H 4.208366 4.652257 5.517079 2.615866 5.169966 47 H 3.467286 4.384673 6.609540 3.938387 5.954723 48 H 4.613208 3.474780 4.914448 3.348085 5.237615 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472959 6.431747 0.000000 9 N 9.128728 11.227049 7.624314 0.000000 10 C 1.320052 1.359440 5.759334 9.917086 0.000000 11 C 2.203405 1.321499 5.649793 11.283548 2.088229 12 C 2.438197 3.602023 3.345494 9.962261 3.474992 13 C 3.300604 4.375966 2.955664 9.967444 4.273121 14 C 4.630466 5.868200 2.474339 10.036653 5.726759 15 C 5.748298 6.878662 3.182329 10.375293 6.761134 16 C 4.756855 6.436703 1.302944 8.885055 6.015732 17 C 6.083486 8.071492 2.305141 7.760274 7.401572 18 C 5.280594 7.384513 1.379647 6.862064 6.587631 19 C 8.206469 10.360709 6.482068 1.159855 9.079932 20 C 5.645228 7.872706 2.463316 5.387470 6.876007 21 C 6.530210 8.781288 3.726327 4.831207 7.723068 22 C 7.237598 9.493035 4.871030 3.508697 8.324703 23 C 7.161660 9.377056 5.079542 2.595298 8.154357 24 C 6.362121 8.529139 4.247542 3.509284 7.352542 25 C 5.552861 7.737995 2.868478 4.832041 6.672976 26 C 3.993370 4.276019 4.420668 11.308410 4.589996 27 C 4.333466 4.331918 5.187556 11.482208 4.665389 28 C 5.395302 4.861642 6.538618 12.796726 5.476393 29 C 6.089142 5.319244 7.208929 13.881710 6.153922 30 C 5.852965 5.269913 6.681984 13.747483 6.096717 31 C 4.873556 4.766927 5.351295 12.526105 5.363468 32 H 2.099289 2.151360 6.393274 9.637182 1.080834 33 H 3.231563 2.148729 6.123925 12.219904 3.147817 34 H 3.266145 5.015233 1.926480 8.129340 4.388799 35 H 5.106421 6.101192 3.316522 10.930761 6.141725 36 H 6.955209 8.969320 3.347913 7.718617 8.262434 37 H 6.895612 9.100968 4.065792 5.634871 8.113685 38 H 8.056057 10.295292 5.827858 3.491288 9.113191 39 H 6.623232 8.677307 4.887663 3.492290 7.491555 40 H 5.165064 7.235425 2.525460 5.645565 6.255697 41 H 4.126191 4.411376 4.937806 10.681242 4.472480 42 H 7.025194 6.026028 8.283639 14.884213 6.961630 43 H 6.652011 5.947306 7.440760 14.657190 6.870193 44 H 3.262615 3.968893 4.036978 10.875173 4.124930 45 H 2.522282 4.196035 2.737362 9.113499 3.755938 46 H 5.645019 6.909836 3.002245 9.651644 6.642895 47 H 6.656200 7.875427 3.486576 10.576384 7.732210 48 H 6.074736 6.861071 4.184850 11.331587 6.938862 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345957 1.553554 0.000000 14 C 4.760584 2.549290 1.563840 0.000000 15 C 5.839114 3.921332 2.560260 1.535516 0.000000 16 C 5.442978 2.968026 2.521217 1.506478 2.487523 17 C 7.220675 4.774849 4.810234 3.917146 4.684012 18 C 6.668068 4.355196 4.256246 3.668898 4.359720 19 C 10.329564 8.891773 8.888957 8.909405 9.277223 20 C 7.372019 5.318645 5.261215 4.931407 5.495169 21 C 8.340581 6.338512 6.491883 6.137543 6.787162 22 C 9.211351 7.410089 7.553933 7.334017 7.902608 23 C 9.214795 7.603502 7.587675 7.528121 7.942638 24 C 8.347736 6.779793 6.569712 6.589210 6.879338 25 C 7.383627 5.594611 5.322163 5.229835 5.568239 26 C 3.218312 2.512406 1.526217 2.538097 3.003534 27 C 3.605555 3.567733 2.533145 3.629265 3.682350 28 C 4.237265 4.702508 3.806443 4.778973 4.685026 29 C 4.539695 5.064353 4.351015 5.133805 5.126203 30 C 4.232714 4.383403 3.849071 4.427624 4.658899 31 C 3.575765 3.107889 2.562997 3.125090 3.625093 32 H 3.131873 4.461633 5.200918 6.636301 7.615650 33 H 1.080477 2.854960 3.538756 4.813045 5.838138 34 H 4.374203 2.655155 1.924545 2.488236 3.076054 35 H 4.872966 2.750110 2.166485 1.092115 2.154507 36 H 8.144643 5.732850 5.869254 4.953819 5.683927 37 H 8.578740 6.487800 6.781095 6.303469 7.067110 38 H 10.039001 8.262383 8.510305 8.263404 8.883017 39 H 8.601313 7.243059 6.914442 7.064471 7.216424 40 H 6.851219 5.129163 4.619269 4.608390 4.789569 41 H 3.912398 3.807799 2.725391 3.871175 3.833186 42 H 5.363189 6.108929 5.433868 6.185462 6.094073 43 H 4.887633 5.066480 4.698355 5.102195 5.371931 44 H 2.733844 1.090371 2.190336 2.807999 4.226908 45 H 3.309069 1.090316 2.180518 2.761843 4.198604 46 H 6.023187 4.220464 2.781737 2.169497 1.092031 47 H 6.795347 4.715417 3.510909 2.171545 1.092350 48 H 5.800464 4.242392 2.824843 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734911 6.613675 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716937 3.034782 2.503548 3.719592 1.400245 22 C 5.972918 4.411634 3.775464 2.453552 2.420878 23 C 6.316450 5.202727 4.266777 1.435443 2.792172 24 C 5.538475 4.939342 3.764796 2.453808 2.421005 25 C 4.155860 3.756629 2.486849 3.720129 1.399857 26 C 3.866640 6.243138 5.748636 10.259113 6.749719 27 C 4.882234 7.240980 6.555130 10.498758 7.364318 28 C 6.137908 8.534835 7.909164 11.834636 8.745842 29 C 6.585734 8.991402 8.551432 12.880094 9.539437 30 C 5.874168 8.214072 7.955372 12.694339 9.080012 31 C 4.527762 6.848246 6.598237 11.451557 7.747396 32 H 6.811815 8.020819 7.118467 8.895288 7.198243 33 H 5.697800 7.609156 7.193375 11.234727 8.049609 34 H 2.453236 4.195549 3.175779 7.072211 3.772566 35 H 2.120047 4.267284 4.329109 9.790089 5.699088 36 H 3.489722 1.079778 2.208768 6.611387 2.940052 37 H 4.822889 2.753571 2.729219 4.584751 2.161129 38 H 6.859531 5.077147 4.648624 2.675348 3.403678 39 H 6.179921 5.875683 4.633382 2.675759 3.403976 40 H 3.778629 4.023007 2.686494 4.593628 2.150926 41 H 4.904165 7.143614 6.283710 9.740890 6.905842 42 H 7.650926 10.059212 9.629278 13.898763 10.611342 43 H 6.517749 8.773103 8.654862 13.586048 9.854575 44 H 3.356425 5.095769 4.951321 9.788065 6.059552 45 H 2.579361 3.930751 3.508938 8.030040 4.423310 46 H 2.771823 4.805879 4.202490 8.590647 5.102967 47 H 2.697440 4.501080 4.416734 9.468504 5.611708 48 H 3.440354 5.716494 5.412538 10.249800 6.538551 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.005994 9.042601 8.998321 7.905039 6.702829 27 C 8.679135 9.581448 9.338050 8.132272 7.057057 28 C 10.062333 10.964757 10.698586 9.472668 8.421859 29 C 10.818461 11.820571 11.681276 10.510826 9.378521 30 C 10.293848 11.396495 11.419787 10.343439 9.121518 31 C 8.937341 10.064418 10.147878 9.122156 7.867837 32 H 7.956418 8.389995 8.114255 7.365435 6.877203 33 H 9.046786 10.005093 10.067373 9.182577 8.135165 34 H 5.091932 5.978564 5.818514 4.709425 3.527068 35 H 6.793375 8.061471 8.385742 7.534706 6.162453 36 H 2.942627 4.261970 5.272390 5.281478 4.281285 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395675 3.872704 3.390760 2.142451 1.083569 41 H 8.239349 9.026734 8.651398 7.392877 6.419499 42 H 11.896467 12.887433 12.720137 11.530043 10.419662 43 H 11.021406 12.176225 12.282875 11.252870 9.998210 44 H 6.996872 8.149219 8.469586 7.717659 6.493492 45 H 5.341634 6.429116 6.724703 6.024322 4.851545 46 H 6.461704 7.448857 7.319245 6.159573 4.928088 47 H 6.817035 7.974606 8.117500 7.145011 5.828644 48 H 7.844167 8.946316 8.938178 7.824787 6.542698 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720508 2.394061 1.384308 32 H 5.560177 5.493271 6.270940 7.038420 7.091793 33 H 3.049551 3.542916 3.917724 3.899512 3.446032 34 H 3.196783 3.609134 4.993480 5.876981 5.634951 35 H 2.758420 4.040124 4.998659 5.055698 4.099468 36 H 7.296784 8.316170 9.604990 10.031187 9.209375 37 H 8.304625 9.118472 10.487286 11.129030 10.480090 38 H 10.013920 10.597579 11.981766 12.807447 12.337652 39 H 8.132131 8.174935 9.462289 10.593254 10.567487 40 H 5.898412 6.137848 7.480922 8.486486 8.320503 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908179 3.404864 2.147680 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752547 3.992747 4.928282 4.987526 4.058877 45 H 3.461352 4.469156 5.690072 6.121618 5.430934 46 H 3.332391 3.678432 4.770697 5.476153 5.248320 47 H 4.010199 4.743023 5.666768 5.989985 5.425557 48 H 2.668764 3.205889 3.956700 4.270963 3.875652 31 32 33 34 35 31 C 0.000000 32 H 6.400370 0.000000 33 H 2.984014 4.162694 0.000000 34 H 4.434794 5.024615 4.939235 0.000000 35 H 2.823826 7.125648 4.718243 3.491067 0.000000 36 H 7.845899 8.834846 8.538020 5.235769 5.212360 37 H 9.101427 8.414173 9.218491 5.622405 6.806253 38 H 10.990940 9.136441 10.836856 6.999282 8.928247 39 H 9.422665 7.413340 9.462695 4.996030 8.072213 40 H 7.124830 6.524325 7.562898 2.752516 5.623859 41 H 3.367017 5.155028 4.125728 3.169519 4.522619 42 H 3.386795 7.796925 4.661516 6.930391 6.062988 43 H 2.135598 7.884382 3.962096 6.556523 4.572163 44 H 2.821545 5.160972 2.696451 3.633613 2.562780 45 H 4.113804 4.605198 3.796815 2.539770 3.070244 46 H 4.258956 7.389610 6.179875 2.648059 3.061398 47 H 4.432712 8.586348 6.758263 3.889288 2.512527 48 H 3.076791 7.833443 5.640700 3.743053 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726908 2.457404 0.000000 39 H 6.291842 4.957326 4.303442 0.000000 40 H 4.747464 4.298084 4.956549 2.472128 0.000000 41 H 8.219351 8.790194 10.065177 7.333050 5.455586 42 H 11.095113 12.212101 13.878814 11.571708 9.507926 43 H 9.719355 11.123946 13.085612 11.529315 9.238721 44 H 5.985867 7.000228 8.945418 8.242357 6.075931 45 H 4.836276 5.447279 7.241128 6.598896 4.561236 46 H 5.816742 6.899189 8.475804 6.380828 4.040735 47 H 5.393050 7.007453 8.908438 7.556026 5.157828 48 H 6.714312 8.125864 9.936821 8.085836 5.700270 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475551 5.984472 4.538682 0.000000 45 H 4.538518 7.176783 6.087470 1.771965 0.000000 46 H 3.518048 6.436035 6.082753 4.762084 4.411237 47 H 4.911900 6.909446 6.005986 4.907007 4.852960 48 H 3.563898 5.172204 4.573849 4.424167 4.756209 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319167 0.0729737 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4786706068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4362144698 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000021 0.000008 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1831. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3210 2713. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1831. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2932 913. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000113 0.000001905 0.000001215 2 9 0.000000406 0.000001849 0.000001262 3 9 -0.000001602 -0.000000525 -0.000000661 4 8 -0.000000519 -0.000000353 -0.000000352 5 7 0.000001596 -0.000000375 -0.000000014 6 7 0.000001645 -0.000001149 -0.000000188 7 7 0.000002055 -0.000001475 -0.000000553 8 7 -0.000000263 0.000000426 0.000000231 9 7 -0.000000101 -0.000003097 -0.000001979 10 6 0.000002045 -0.000001748 -0.000000612 11 6 0.000001840 -0.000000400 0.000000109 12 6 0.000001031 0.000000314 0.000000470 13 6 -0.000000044 0.000000337 0.000000270 14 6 -0.000000542 0.000001223 0.000000659 15 6 -0.000001676 0.000001357 0.000000463 16 6 -0.000000329 0.000001158 0.000000589 17 6 0.000000248 0.000001217 0.000000816 18 6 -0.000000085 0.000000415 0.000000290 19 6 -0.000000095 -0.000002516 -0.000001603 20 6 -0.000000053 -0.000000320 -0.000000223 21 6 0.000000505 -0.000000374 -0.000000082 22 6 0.000000450 -0.000001101 -0.000000604 23 6 -0.000000063 -0.000001750 -0.000001147 24 6 -0.000000570 -0.000001699 -0.000001176 25 6 -0.000000587 -0.000001025 -0.000000753 26 6 -0.000000400 0.000000575 0.000000295 27 6 -0.000000850 -0.000000064 -0.000000211 28 6 -0.000001027 0.000000062 -0.000000271 29 6 -0.000000821 0.000000760 0.000000315 30 6 -0.000000306 0.000001354 0.000000808 31 6 -0.000000085 0.000001263 0.000000735 32 1 0.000002284 -0.000002400 -0.000000988 33 1 0.000001758 -0.000000048 0.000000410 34 1 -0.000000434 -0.000000319 -0.000000347 35 1 -0.000000264 0.000001808 0.000001068 36 1 0.000000430 0.000001450 0.000001003 37 1 0.000000898 0.000000122 0.000000289 38 1 0.000000866 -0.000001148 -0.000000510 39 1 -0.000001008 -0.000002220 -0.000001638 40 1 -0.000000975 -0.000000935 -0.000000831 41 1 -0.000001079 -0.000000596 -0.000000612 42 1 -0.000000991 0.000000806 0.000000283 43 1 -0.000000072 0.000001900 0.000001175 44 1 0.000001375 0.000000903 0.000000850 45 1 0.000001242 0.000000228 0.000000461 46 1 -0.000002026 0.000000794 0.000000042 47 1 -0.000002011 0.000001907 0.000000742 48 1 -0.000001909 0.000001507 0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003097 RMS 0.000001077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000161 RMS 0.000000045 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 33 35 36 DE= -5.89D-10 DEPred=-5.98D-10 R= 9.84D-01 Trust test= 9.84D-01 RLast= 3.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00049 0.00290 0.00529 0.00648 Eigenvalues --- 0.00816 0.00910 0.01135 0.01387 0.01563 Eigenvalues --- 0.01815 0.01883 0.01982 0.02026 0.02116 Eigenvalues --- 0.02147 0.02160 0.02171 0.02185 0.02207 Eigenvalues --- 0.02213 0.02225 0.02242 0.02257 0.02258 Eigenvalues --- 0.02269 0.02282 0.02311 0.02352 0.02516 Eigenvalues --- 0.02734 0.02785 0.04002 0.04154 0.04494 Eigenvalues --- 0.05015 0.05349 0.05372 0.05590 0.05621 Eigenvalues --- 0.05723 0.05956 0.06297 0.06969 0.07478 Eigenvalues --- 0.08408 0.08696 0.09636 0.10171 0.12197 Eigenvalues --- 0.12827 0.14217 0.15024 0.15617 0.15816 Eigenvalues --- 0.15921 0.15996 0.15999 0.16003 0.16005 Eigenvalues --- 0.16013 0.16050 0.16134 0.16302 0.17889 Eigenvalues --- 0.18530 0.19003 0.19798 0.21109 0.22090 Eigenvalues --- 0.22258 0.22651 0.22935 0.23400 0.23625 Eigenvalues --- 0.24102 0.24527 0.24889 0.24956 0.25037 Eigenvalues --- 0.25199 0.25714 0.26179 0.26535 0.27466 Eigenvalues --- 0.27946 0.29086 0.29806 0.30246 0.30591 Eigenvalues --- 0.32795 0.33846 0.33905 0.34471 0.34558 Eigenvalues --- 0.34674 0.34714 0.34888 0.35133 0.35407 Eigenvalues --- 0.35498 0.35521 0.35524 0.35576 0.35592 Eigenvalues --- 0.35860 0.35952 0.36121 0.36204 0.37797 Eigenvalues --- 0.38437 0.39829 0.41458 0.42165 0.42783 Eigenvalues --- 0.43440 0.44286 0.45444 0.45952 0.46264 Eigenvalues --- 0.46835 0.47014 0.47354 0.47456 0.47769 Eigenvalues --- 0.48187 0.48806 0.49698 0.52078 0.52839 Eigenvalues --- 0.53194 0.53675 0.55196 0.59497 0.60317 Eigenvalues --- 0.64849 0.68167 1.28937 Eigenvalue 1 is 1.87D-08 Eigenvector: D63 D65 D64 D67 D66 1 0.30713 0.29255 0.28549 0.28287 0.27092 D68 D76 D75 D74 D73 1 0.26123 -0.23909 -0.23573 -0.20741 -0.20405 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.33787377D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.37047 0.03559 0.59102 -0.17903 0.18195 Iteration 1 RMS(Cart)= 0.00002999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00001 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86024 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91355 A22 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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 0.000030 0.000004 NO Predicted change in Energy=-4.606050D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992914 7.927613 6.677154 2 9 0 -2.007197 10.812285 2.835664 3 9 0 2.411855 9.469703 -0.000252 4 8 0 1.072969 8.393450 4.471017 5 7 0 1.117298 11.169535 5.084533 6 7 0 2.151584 10.906359 5.915107 7 7 0 2.700014 12.550406 4.462639 8 7 0 -0.511373 7.358183 6.486187 9 7 0 3.789811 4.282075 11.978685 10 6 0 3.071526 11.758963 5.503635 11 6 0 1.464448 12.144992 4.227319 12 6 0 -0.104909 10.396106 5.145254 13 6 0 -0.064521 9.169013 4.193339 14 6 0 -1.365204 8.319385 4.372087 15 6 0 -1.373709 7.104177 3.433467 16 6 0 -1.499367 7.859253 5.800288 17 6 0 -2.209265 7.235633 8.040476 18 6 0 -0.890937 7.007116 7.765291 19 6 0 2.997889 4.744416 11.268499 20 6 0 0.109706 6.429045 8.681382 21 6 0 -0.108381 6.398541 10.064203 22 6 0 0.832846 5.843738 10.916363 23 6 0 2.017550 5.316316 10.389656 24 6 0 2.251325 5.349060 9.010574 25 6 0 1.300641 5.902694 8.167352 26 6 0 0.062346 9.652425 2.751271 27 6 0 1.187870 9.325580 1.997019 28 6 0 1.313102 9.799855 0.701464 29 6 0 0.352729 10.600425 0.105761 30 6 0 -0.775811 10.932659 0.846852 31 6 0 -0.899428 10.457766 2.141265 32 1 0 4.042503 11.816228 5.974940 33 1 0 0.795217 12.524354 3.468606 34 1 0 0.904878 7.946717 5.320340 35 1 0 -2.219834 8.956943 4.135775 36 1 0 -2.757776 7.022001 8.945694 37 1 0 -1.011567 6.825664 10.485799 38 1 0 0.658265 5.825597 11.985919 39 1 0 3.170066 4.940591 8.605502 40 1 0 1.475473 5.924369 7.098201 41 1 0 1.961230 8.705608 2.430011 42 1 0 0.485211 10.954005 -0.909457 43 1 0 -1.559179 11.555914 0.432589 44 1 0 -0.946177 11.045194 4.900590 45 1 0 -0.210407 10.061380 6.177542 46 1 0 -0.494479 6.482339 3.614581 47 1 0 -2.270268 6.502747 3.599882 48 1 0 -1.365014 7.426589 2.389894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904081 0.000000 3 F 8.727961 5.419683 0.000000 4 O 4.649242 4.244121 4.789903 0.000000 5 N 5.471777 3.866201 5.515464 2.843416 0.000000 6 N 5.993289 5.175643 6.092880 3.092494 1.352354 7 N 7.660531 5.275031 5.430576 4.464038 2.190559 8 N 2.553188 5.243532 7.421432 2.764566 4.375341 9 N 9.348879 12.642934 13.126506 8.980519 10.104888 10 C 7.268689 5.814439 5.997387 4.048112 2.083766 11 C 6.607273 3.970534 5.091867 3.779776 1.344189 12 C 4.096431 3.020946 5.802460 2.419219 1.447643 13 C 4.035579 2.884027 4.879452 1.404453 2.488576 14 C 2.848905 2.997883 5.891244 2.441303 3.846265 15 C 3.717711 3.809034 5.631752 2.953806 5.045619 16 C 1.733278 4.215125 7.178959 2.944357 4.279860 17 C 1.718019 6.318492 9.539346 4.985443 5.939630 18 C 2.539619 6.326655 8.790700 4.078124 5.342771 19 C 8.191638 11.531810 12.233418 7.951512 9.113737 20 C 3.986087 7.607003 9.482418 4.744886 6.035297 21 C 4.704327 8.679770 10.820206 6.054666 7.004411 22 C 6.078641 9.902020 11.610916 6.935502 7.902864 23 C 6.760644 10.171876 11.196262 6.737306 7.950783 24 C 6.292522 9.279620 9.909614 5.591459 7.111803 25 C 4.975501 7.966980 8.981542 4.463026 6.105489 26 C 5.265182 2.373901 3.622769 2.358792 2.976350 27 C 6.429381 3.622440 2.346912 2.646268 3.596928 28 C 7.599733 4.074826 1.344865 4.030530 4.596266 29 C 7.843498 3.614762 2.351546 4.944182 5.069183 30 C 6.923747 2.342259 3.608190 4.795846 4.647356 31 C 5.599879 1.354631 4.065336 3.685036 3.638218 32 H 8.069172 6.889255 6.623301 4.774445 3.125358 33 H 6.765704 3.344447 4.896671 4.259852 2.133188 34 H 4.127238 4.781765 5.735779 0.974256 3.238407 35 H 2.848821 2.275477 6.230744 3.357449 4.114870 36 H 2.453914 7.229252 10.618204 6.047992 6.864896 37 H 4.432360 8.683835 11.343192 6.555978 7.250859 38 H 6.777357 10.756343 12.650015 7.952334 8.740567 39 H 7.114995 9.724807 9.754319 5.780486 7.443844 40 H 4.914952 7.361382 7.989633 3.627736 5.629824 41 H 6.571685 4.511215 2.587098 2.247700 3.718823 42 H 8.877672 4.500901 2.596491 5.987603 6.031078 43 H 7.363067 2.555088 4.506521 5.765265 5.380837 44 H 4.130935 2.333223 6.146283 3.360540 2.075386 45 H 3.541881 3.867875 6.737319 2.709478 2.045843 46 H 4.208367 4.652253 5.517076 2.615859 5.169951 47 H 3.467284 4.384672 6.609543 3.938383 5.954720 48 H 4.613207 3.474773 4.914453 3.348081 5.237613 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472922 6.431714 0.000000 9 N 9.128631 11.226928 7.624314 0.000000 10 C 1.320051 1.359440 5.759292 9.916958 0.000000 11 C 2.203404 1.321499 5.649769 11.283459 2.088229 12 C 2.438194 3.602023 3.345488 9.962228 3.474990 13 C 3.300603 4.375957 2.955662 9.967430 4.273115 14 C 4.630459 5.868198 2.474339 10.036652 5.726751 15 C 5.748288 6.878650 3.182332 10.375305 6.761120 16 C 4.756835 6.436693 1.302943 8.885055 6.015713 17 C 6.083456 8.071478 2.305141 7.760278 7.401543 18 C 5.280551 7.384478 1.379646 6.862066 6.587583 19 C 8.206375 10.360596 6.482069 1.159855 9.079810 20 C 5.645166 7.872647 2.463315 5.387472 6.875935 21 C 6.530150 8.781233 3.726327 4.831208 7.722999 22 C 7.237525 9.492959 4.871030 3.508698 8.324614 23 C 7.161574 9.376959 5.079542 2.595299 8.154249 24 C 6.362031 8.529034 4.247541 3.509285 7.352429 25 C 5.552781 7.737908 2.868477 4.832042 6.672878 26 C 3.993385 4.276023 4.420666 11.308396 4.590008 27 C 4.333477 4.331901 5.187553 11.482191 4.665391 28 C 5.395320 4.861635 6.538616 12.796707 5.476405 29 C 6.089168 5.319263 7.208927 13.881693 6.153951 30 C 5.852994 5.269951 6.681984 13.747468 6.096754 31 C 4.873581 4.766960 5.351294 12.526091 5.363500 32 H 2.099289 2.151360 6.393225 9.637026 1.080835 33 H 3.231563 2.148728 6.123912 12.219828 3.147816 34 H 3.266115 5.015189 1.926483 8.129330 4.388757 35 H 5.106422 6.101207 3.316521 10.930758 6.141731 36 H 6.955179 8.969310 3.347912 7.718622 8.262405 37 H 6.895566 9.100932 4.065793 5.634872 8.113633 38 H 8.055986 10.295220 5.827858 3.491289 9.113104 39 H 6.623136 8.677186 4.887662 3.492290 7.491427 40 H 5.164985 7.235334 2.525458 5.645566 6.255599 41 H 4.126189 4.411333 4.937802 10.681223 4.472461 42 H 7.025221 6.026048 8.283638 14.884194 6.961661 43 H 6.652044 5.947356 7.440759 14.657175 6.870238 44 H 3.262613 3.968901 4.036982 10.875146 4.124933 45 H 2.522273 4.196033 2.737356 9.113472 3.755932 46 H 5.645000 6.909807 3.002250 9.651660 6.642867 47 H 6.656188 7.875419 3.486579 10.576402 7.732195 48 H 6.074733 6.861066 4.184853 11.331597 6.938857 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345945 1.553554 0.000000 14 C 4.760584 2.549294 1.563840 0.000000 15 C 5.839106 3.921334 2.560259 1.535516 0.000000 16 C 5.442976 2.968030 2.521218 1.506479 2.487523 17 C 7.220675 4.774853 4.810234 3.917146 4.684012 18 C 6.668047 4.355191 4.256243 3.668898 4.359723 19 C 10.329481 8.891742 8.888944 8.909405 9.277234 20 C 7.371978 5.318631 5.261209 4.931407 5.495174 21 C 8.340545 6.338501 6.491879 6.137543 6.787167 22 C 9.211299 7.410070 7.553925 7.334017 7.902615 23 C 9.214724 7.603476 7.587665 7.528120 7.942648 24 C 8.347657 6.779764 6.569699 6.589209 6.879348 25 C 7.383561 5.594586 5.322151 5.229834 5.568248 26 C 3.218307 2.512407 1.526217 2.538098 3.003533 27 C 3.605526 3.567728 2.533144 3.629266 3.682351 28 C 4.237243 4.702504 3.806442 4.778974 4.685027 29 C 4.539697 5.064353 4.351014 5.133807 5.126204 30 C 4.232738 4.383407 3.849071 4.427626 4.658898 31 C 3.575789 3.107895 2.562998 3.125090 3.625092 32 H 3.131873 4.461631 5.200913 6.636290 7.615633 33 H 1.080477 2.854963 3.538742 4.813051 5.838133 34 H 4.374166 2.655151 1.924545 2.488240 3.076056 35 H 4.872984 2.750118 2.166486 1.092115 2.154507 36 H 8.144647 5.732855 5.869255 4.953820 5.683927 37 H 8.578722 6.487797 6.781095 6.303470 7.067114 38 H 10.038952 8.262365 8.510298 8.263404 8.883024 39 H 8.601221 7.243025 6.914427 7.064469 7.216436 40 H 6.851148 5.129136 4.619256 4.608389 4.789578 41 H 3.912349 3.807789 2.725388 3.871175 3.833188 42 H 5.363191 6.108929 5.433868 6.185464 6.094075 43 H 4.887670 5.066485 4.698355 5.102195 5.371930 44 H 2.733855 1.090371 2.190336 2.808012 4.226919 45 H 3.309070 1.090316 2.180519 2.761842 4.198603 46 H 6.023162 4.220462 2.781734 2.169497 1.092031 47 H 6.795344 4.715421 3.510909 2.171546 1.092350 48 H 5.800458 4.242393 2.824842 2.173976 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734912 6.613679 5.702215 0.000000 20 C 3.596570 2.537513 1.474679 4.227618 0.000000 21 C 4.716937 3.034783 2.503548 3.719593 1.400245 22 C 5.972917 4.411636 3.775465 2.453553 2.420879 23 C 6.316450 5.202729 4.266779 1.435444 2.792174 24 C 5.538474 4.939343 3.764796 2.453809 2.421005 25 C 4.155859 3.756630 2.486849 3.720131 1.399857 26 C 3.866641 6.243139 5.748634 10.259100 6.749714 27 C 4.882234 7.240980 6.555126 10.498742 7.364311 28 C 6.137909 8.534835 7.909162 11.834620 8.745835 29 C 6.585736 8.991404 8.551431 12.880079 9.539431 30 C 5.874171 8.214075 7.955372 12.694325 9.080008 31 C 4.527764 6.848249 6.598237 11.451544 7.747392 32 H 6.811789 8.020779 7.118409 8.895140 7.198157 33 H 5.697808 7.609171 7.193367 11.234657 8.049581 34 H 2.453241 4.195553 3.175781 7.072201 3.772563 35 H 2.120047 4.267284 4.329108 9.790086 5.699086 36 H 3.489722 1.079778 2.208768 6.611391 2.940052 37 H 4.822891 2.753572 2.729220 4.584752 2.161129 38 H 6.859531 5.077150 4.648625 2.675348 3.403679 39 H 6.179920 5.875685 4.633382 2.675759 3.403976 40 H 3.778628 4.023008 2.686493 4.593629 2.150925 41 H 4.904163 7.143611 6.283705 9.740872 6.905833 42 H 7.650929 10.059215 9.629276 13.898747 10.611337 43 H 6.517751 8.773106 8.654862 13.586035 9.854571 44 H 3.356441 5.095786 4.951327 9.788040 6.059548 45 H 2.579360 3.930751 3.508931 8.030014 4.423297 46 H 2.771824 4.805881 4.202495 8.590662 5.102975 47 H 2.697440 4.501080 4.416737 9.468522 5.611716 48 H 3.440354 5.716494 5.412540 10.249810 6.538556 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407637 1.399685 0.000000 24 C 2.789221 2.426689 1.399139 0.000000 25 C 2.414384 2.789152 2.407578 1.386121 0.000000 26 C 8.005990 9.042593 8.998310 7.905027 6.702819 27 C 8.679129 9.581439 9.338037 8.132257 7.057045 28 C 10.062328 10.964747 10.698572 9.472653 8.421847 29 C 10.818457 11.820562 11.681264 10.510813 9.378511 30 C 10.293845 11.396489 11.419776 10.343427 9.121509 31 C 8.937338 10.064412 10.147869 9.122145 7.867828 32 H 7.956333 8.389887 8.114124 7.365301 6.877089 33 H 9.046766 10.005055 10.067316 9.182510 8.135112 34 H 5.091932 5.978560 5.818507 4.709413 3.527058 35 H 6.793373 8.061469 8.385740 7.534703 6.162451 36 H 2.942628 4.261972 5.272393 5.281479 4.281286 37 H 1.084399 2.133406 3.385694 3.873384 3.401966 38 H 2.146859 1.083862 2.157563 3.408461 3.872989 39 H 3.873195 3.408570 2.157005 1.083981 2.147642 40 H 3.395673 3.872704 3.390760 2.142451 1.083568 41 H 8.239341 9.026723 8.651383 7.392860 6.419485 42 H 11.896462 12.887424 12.720124 11.530029 10.419651 43 H 11.021402 12.176217 12.282865 11.252858 9.998202 44 H 6.996870 8.149208 8.469568 7.717638 6.493476 45 H 5.341623 6.429099 6.724681 6.024297 4.851523 46 H 6.461712 7.448868 7.319259 6.159586 4.928100 47 H 6.817042 7.974616 8.117514 7.145025 5.828657 48 H 7.844171 8.946322 8.938187 7.824796 6.542705 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378963 2.720508 2.394060 1.384308 32 H 5.560192 5.493279 6.270961 7.038457 7.091836 33 H 3.049532 3.542866 3.917675 3.899490 3.446044 34 H 3.196781 3.609129 4.993475 5.876977 5.634950 35 H 2.758422 4.040126 4.998663 5.055702 4.099472 36 H 7.296786 8.316170 9.604991 10.031190 9.209379 37 H 8.304624 9.118470 10.487284 11.129030 10.480091 38 H 10.013913 10.597570 11.981756 12.807439 12.337645 39 H 8.132116 8.174918 9.462272 10.593238 10.567472 40 H 5.898400 6.137835 7.480910 8.486476 8.320494 41 H 2.146027 1.081634 2.146001 3.402902 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162233 43 H 3.410118 3.868864 3.377282 2.162214 1.083387 44 H 2.752543 3.992737 4.928272 4.987520 4.058877 45 H 3.461353 4.469155 5.690071 6.121618 5.430936 46 H 3.332387 3.678427 4.770693 5.476149 5.248316 47 H 4.010199 4.743024 5.666771 5.989988 5.425559 48 H 2.668763 3.205891 3.956703 4.270965 3.875651 31 32 33 34 35 31 C 0.000000 32 H 6.400404 0.000000 33 H 2.984031 4.162693 0.000000 34 H 4.434795 5.024571 4.939201 0.000000 35 H 2.823829 7.125651 4.718270 3.491071 0.000000 36 H 7.845903 8.834805 8.538040 5.235773 5.212361 37 H 9.101428 8.414107 9.218489 5.622409 6.806253 38 H 10.990933 9.136334 10.836822 6.999280 8.928244 39 H 9.422652 7.413190 9.462614 4.996015 8.072209 40 H 7.124820 6.524214 7.562837 2.752501 5.623857 41 H 3.367016 5.155015 4.125662 3.169511 4.522621 42 H 3.386795 7.796965 4.661494 6.930387 6.062993 43 H 2.135597 7.884432 3.962128 6.556523 4.572166 44 H 2.821547 5.160974 2.696469 3.633614 2.562799 45 H 4.113806 4.605191 3.796821 2.539774 3.070243 46 H 4.258951 7.389579 6.179852 2.648059 3.061398 47 H 4.432712 8.586330 6.758267 3.889289 2.512528 48 H 3.076788 7.833436 5.640694 3.743054 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726911 2.457403 0.000000 39 H 6.291844 4.957325 4.303441 0.000000 40 H 4.747464 4.298083 4.956549 2.472129 0.000000 41 H 8.219347 8.790190 10.065166 7.333030 5.455571 42 H 11.095116 12.212101 13.878805 11.571691 9.507915 43 H 9.719360 11.123947 13.085604 11.529300 9.238712 44 H 5.985887 7.000234 8.945408 8.242330 6.075914 45 H 4.836277 5.447275 7.241112 6.598869 4.561213 46 H 5.816744 6.899195 8.475815 6.380844 4.040749 47 H 5.393050 7.007457 8.908449 7.556044 5.157842 48 H 6.714312 8.125867 9.936827 8.085846 5.700279 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518514 0.000000 44 H 4.475538 5.984465 4.538683 0.000000 45 H 4.538514 7.176783 6.087471 1.771963 0.000000 46 H 3.518045 6.436032 6.082748 4.762090 4.411236 47 H 4.911901 6.909450 6.005988 4.907023 4.852960 48 H 3.563902 5.172206 4.573847 4.424174 4.756208 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319165 0.0729742 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4801885717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4377324008 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000018 -0.000005 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 3670 3580. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3666 3516. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000735 0.000001568 0.000000972 2 9 0.000000845 0.000001720 0.000001383 3 9 -0.000001614 -0.000000525 -0.000000637 4 8 -0.000000685 -0.000000880 0.000000428 5 7 0.000002025 -0.000000037 -0.000000179 6 7 0.000001899 -0.000001554 -0.000000257 7 7 0.000002113 -0.000002108 -0.000000689 8 7 0.000000533 0.000000417 -0.000000104 9 7 0.000000035 -0.000003087 -0.000001868 10 6 0.000001885 -0.000001147 -0.000000346 11 6 0.000001802 0.000000428 0.000000197 12 6 0.000000518 -0.000000062 0.000000433 13 6 0.000000247 -0.000000461 -0.000000102 14 6 -0.000000493 0.000001053 0.000001216 15 6 -0.000001392 0.000001360 0.000000332 16 6 -0.000001025 0.000001853 0.000000324 17 6 0.000000373 0.000001458 0.000001010 18 6 -0.000000815 0.000000191 0.000000760 19 6 -0.000000937 -0.000002443 -0.000002247 20 6 0.000000178 -0.000000483 -0.000000280 21 6 0.000000627 -0.000000124 0.000000499 22 6 0.000000833 -0.000001328 -0.000000779 23 6 0.000000046 -0.000001572 -0.000001194 24 6 -0.000000239 -0.000001728 -0.000000644 25 6 -0.000000573 -0.000001424 -0.000000707 26 6 -0.000000813 0.000000849 0.000000420 27 6 -0.000000547 -0.000000069 -0.000000243 28 6 -0.000000996 0.000000051 -0.000000481 29 6 -0.000000699 0.000000726 0.000000320 30 6 -0.000000381 0.000001398 0.000000851 31 6 -0.000000393 0.000001355 0.000000972 32 1 0.000002223 -0.000002381 -0.000000963 33 1 0.000001504 -0.000000043 0.000000562 34 1 -0.000000500 -0.000000067 -0.000000665 35 1 -0.000000279 0.000001977 0.000001021 36 1 0.000000424 0.000001568 0.000001015 37 1 0.000000734 0.000000208 0.000000248 38 1 0.000000702 -0.000001123 -0.000000558 39 1 -0.000001136 -0.000002242 -0.000001786 40 1 -0.000000869 -0.000000922 -0.000001006 41 1 -0.000001167 -0.000000546 -0.000000820 42 1 -0.000001097 0.000000823 0.000000218 43 1 0.000000021 0.000001897 0.000001033 44 1 0.000001364 0.000001167 0.000000613 45 1 0.000001217 0.000000045 0.000000497 46 1 -0.000002208 0.000000840 0.000000078 47 1 -0.000002043 0.000001947 0.000000776 48 1 -0.000001983 0.000001456 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003087 RMS 0.000001123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001809 RMS 0.000000273 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= 4.50D-11 DEPred=-4.61D-12 R=-9.77D+00 Trust test=-9.77D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00083 0.00289 0.00328 0.00636 Eigenvalues --- 0.00796 0.01026 0.01300 0.01432 0.01643 Eigenvalues --- 0.01803 0.01859 0.01977 0.02047 0.02101 Eigenvalues --- 0.02123 0.02158 0.02172 0.02177 0.02193 Eigenvalues --- 0.02211 0.02216 0.02243 0.02245 0.02259 Eigenvalues --- 0.02272 0.02286 0.02346 0.02367 0.02463 Eigenvalues --- 0.02542 0.03025 0.03389 0.03612 0.04424 Eigenvalues --- 0.04822 0.04988 0.05288 0.05400 0.05614 Eigenvalues --- 0.05640 0.06248 0.06408 0.06856 0.07193 Eigenvalues --- 0.07891 0.08401 0.08753 0.09469 0.11999 Eigenvalues --- 0.13119 0.14007 0.14891 0.15564 0.15856 Eigenvalues --- 0.15972 0.15986 0.16001 0.16005 0.16006 Eigenvalues --- 0.16017 0.16079 0.16122 0.16440 0.17905 Eigenvalues --- 0.18279 0.18528 0.21061 0.21742 0.21941 Eigenvalues --- 0.22363 0.22777 0.23097 0.23211 0.23679 Eigenvalues --- 0.24007 0.24340 0.24827 0.24985 0.25081 Eigenvalues --- 0.25170 0.25599 0.25754 0.26041 0.26607 Eigenvalues --- 0.27866 0.28775 0.29495 0.30271 0.30399 Eigenvalues --- 0.32621 0.33335 0.34134 0.34407 0.34529 Eigenvalues --- 0.34600 0.34703 0.34808 0.35116 0.35417 Eigenvalues --- 0.35504 0.35537 0.35566 0.35576 0.35589 Eigenvalues --- 0.35805 0.35937 0.36161 0.36376 0.37085 Eigenvalues --- 0.38219 0.40365 0.41649 0.42222 0.42801 Eigenvalues --- 0.43261 0.43805 0.44812 0.45571 0.45912 Eigenvalues --- 0.46658 0.46979 0.47210 0.47420 0.47732 Eigenvalues --- 0.48267 0.48342 0.49196 0.51141 0.52176 Eigenvalues --- 0.52839 0.53298 0.53782 0.55497 0.59542 Eigenvalues --- 0.63343 0.65717 1.28638 Eigenvalue 1 is 2.52D-07 Eigenvector: D15 D16 D10 D34 D37 1 0.30466 0.26287 -0.21994 -0.20884 -0.19657 D35 D33 D38 D14 D36 1 -0.19328 -0.18784 -0.18102 0.17750 -0.17557 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-4.15522617D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03748 0.07172 0.01923 0.55325 0.31833 Iteration 1 RMS(Cart)= 0.00003254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-6.411722D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992895 7.927647 6.677169 2 9 0 -2.007183 10.812279 2.835664 3 9 0 2.411863 9.469690 -0.000256 4 8 0 1.072982 8.393454 4.471028 5 7 0 1.117285 11.169564 5.084517 6 7 0 2.151585 10.906406 5.915079 7 7 0 2.699965 12.550468 4.462608 8 7 0 -0.511361 7.358189 6.486198 9 7 0 3.789778 4.281986 11.978676 10 6 0 3.071504 11.759032 5.503601 11 6 0 1.464406 12.145030 4.227301 12 6 0 -0.104908 10.396113 5.145248 13 6 0 -0.064508 9.169014 4.193341 14 6 0 -1.365190 8.319386 4.372095 15 6 0 -1.373694 7.104171 3.433483 16 6 0 -1.499352 7.859266 5.800299 17 6 0 -2.209251 7.235667 8.040494 18 6 0 -0.890927 7.007131 7.765305 19 6 0 2.997863 4.744345 11.268495 20 6 0 0.109710 6.429043 8.681393 21 6 0 -0.108375 6.398540 10.064214 22 6 0 0.832841 5.843713 10.916369 23 6 0 2.017536 5.316273 10.389657 24 6 0 2.251311 5.349021 9.010575 25 6 0 1.300634 5.902673 8.167357 26 6 0 0.062359 9.652420 2.751271 27 6 0 1.187884 9.325575 1.997018 28 6 0 1.313112 9.799843 0.701460 29 6 0 0.352736 10.600408 0.105756 30 6 0 -0.775803 10.932644 0.846848 31 6 0 -0.899417 10.457758 2.141263 32 1 0 4.042484 11.816317 5.974896 33 1 0 0.795156 12.524382 3.468599 34 1 0 0.904886 7.946725 5.320351 35 1 0 -2.219821 8.956941 4.135777 36 1 0 -2.757761 7.022047 8.945714 37 1 0 -1.011554 6.825676 10.485812 38 1 0 0.658260 5.825567 11.985925 39 1 0 3.170044 4.940537 8.605498 40 1 0 1.475465 5.924350 7.098205 41 1 0 1.961245 8.705605 2.430010 42 1 0 0.485213 10.953984 -0.909464 43 1 0 -1.559172 11.555896 0.432582 44 1 0 -0.946185 11.045188 4.900577 45 1 0 -0.210401 10.061392 6.177538 46 1 0 -0.494464 6.482334 3.614604 47 1 0 -2.270252 6.502743 3.599902 48 1 0 -1.364997 7.426573 2.389907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904068 0.000000 3 F 8.727961 5.419683 0.000000 4 O 4.649236 4.244118 4.789912 0.000000 5 N 5.471760 3.866173 5.515471 2.843434 0.000000 6 N 5.993285 5.175617 6.092871 3.092507 1.352354 7 N 7.660510 5.274988 5.430594 4.464069 2.190558 8 N 2.553187 5.243531 7.421439 2.764567 4.375361 9 N 9.348876 12.642948 13.126528 8.980531 10.104968 10 C 7.268681 5.814404 5.997387 4.048137 2.083765 11 C 6.607247 3.970492 5.091892 3.779807 1.344190 12 C 4.096410 3.020930 5.802466 2.419223 1.447643 13 C 4.035573 2.884023 4.879454 1.404452 2.488580 14 C 2.848903 2.997881 5.891246 2.441302 3.846264 15 C 3.717717 3.809036 5.631757 2.953806 5.045623 16 C 1.733277 4.215120 7.178963 2.944354 4.279861 17 C 1.718020 6.318484 9.539351 4.985440 5.939628 18 C 2.539618 6.326652 8.790708 4.078124 5.342788 19 C 8.191634 11.531822 12.233438 7.951523 9.113813 20 C 3.986087 7.607005 9.482429 4.744890 6.035335 21 C 4.704328 8.679775 10.820218 6.054669 7.004448 22 C 6.078640 9.902029 11.610931 6.935508 7.902917 23 C 6.760641 10.171885 11.196278 6.737314 7.950848 24 C 6.292519 9.279627 9.909630 5.591469 7.111868 25 C 4.975498 7.966984 8.981555 4.463034 6.105544 26 C 5.265177 2.373900 3.622769 2.358795 2.976345 27 C 6.429380 3.622440 2.346912 2.646276 3.596934 28 C 7.599731 4.074827 1.344865 4.030538 4.596268 29 C 7.843492 3.614762 2.351546 4.944188 5.069175 30 C 6.923738 2.342259 3.608190 4.795849 4.647338 31 C 5.599871 1.354631 4.065336 3.685038 3.638200 32 H 8.069171 6.889219 6.623294 4.774469 3.125357 33 H 6.765665 3.344400 4.896717 4.259884 2.133188 34 H 4.127229 4.781759 5.735787 0.974255 3.238429 35 H 2.848818 2.275475 6.230744 3.357448 4.114861 36 H 2.453915 7.229242 10.618208 6.047989 6.864891 37 H 4.432361 8.683838 11.343201 6.555978 7.250883 38 H 6.777357 10.756354 12.650031 7.952341 8.740620 39 H 7.114991 9.724814 9.754335 5.780498 7.443917 40 H 4.914948 7.361382 7.989645 3.627745 5.629876 41 H 6.571689 4.511214 2.587097 2.247711 3.718840 42 H 8.877666 4.500901 2.596492 5.987610 6.031070 43 H 7.363058 2.555090 4.506520 5.765268 5.380816 44 H 4.130903 2.333201 6.146287 3.360541 2.075383 45 H 3.541861 3.867864 6.737322 2.709477 2.045847 46 H 4.208372 4.652256 5.517086 2.615861 5.169962 47 H 3.467294 4.384674 6.609548 3.938383 5.954722 48 H 4.613214 3.474782 4.914456 3.348084 5.237617 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472953 6.431741 0.000000 9 N 9.128737 11.227055 7.624312 0.000000 10 C 1.320052 1.359440 5.759326 9.917093 0.000000 11 C 2.203406 1.321498 5.649789 11.283556 2.088229 12 C 2.438196 3.602021 3.345495 9.962272 3.474991 13 C 3.300604 4.375963 2.955666 9.967448 4.273119 14 C 4.630463 5.868197 2.474340 10.036652 5.726756 15 C 5.748295 6.878659 3.182328 10.375283 6.761131 16 C 4.756846 6.436697 1.302944 8.885053 6.015724 17 C 6.083470 8.071479 2.305141 7.760274 7.401556 18 C 5.280583 7.384504 1.379647 6.862063 6.587619 19 C 8.206475 10.360713 6.482067 1.159855 9.079937 20 C 5.645222 7.872700 2.463315 5.387470 6.876000 21 C 6.530207 8.781286 3.726328 4.831207 7.723063 22 C 7.237600 9.493037 4.871030 3.508698 8.324703 23 C 7.161662 9.377057 5.079540 2.595298 8.154357 24 C 6.362120 8.529135 4.247539 3.509283 7.352539 25 C 5.552857 7.737989 2.868475 4.832040 6.672970 26 C 3.993373 4.276018 4.420670 11.308413 4.589998 27 C 4.333469 4.331913 5.187560 11.482210 4.665390 28 C 5.395308 4.861640 6.538622 12.796728 5.476397 29 C 6.089149 5.319247 7.208931 13.881713 6.153929 30 C 5.852970 5.269919 6.681986 13.747487 6.096723 31 C 4.873560 4.766931 5.351296 12.526109 5.363473 32 H 2.099289 2.151360 6.393266 9.637188 1.080835 33 H 3.231564 2.148728 6.123924 12.219912 3.147817 34 H 3.266140 5.015225 1.926482 8.129342 4.388792 35 H 5.106419 6.101193 3.316523 10.930762 6.141724 36 H 6.955191 8.969306 3.347913 7.718617 8.262415 37 H 6.895608 9.100967 4.065794 5.634872 8.113679 38 H 8.056061 10.295298 5.827859 3.491289 9.113193 39 H 6.623232 8.677302 4.887659 3.492290 7.491552 40 H 5.165057 7.235414 2.525456 5.645564 6.255687 41 H 4.126192 4.411365 4.937811 10.681244 4.472477 42 H 7.025201 6.026032 8.283642 14.884215 6.961638 43 H 6.652017 5.947314 7.440761 14.657194 6.870201 44 H 3.262615 3.968892 4.036982 10.875189 4.124929 45 H 2.522283 4.196036 2.737363 9.113516 3.755938 46 H 5.645013 6.909829 3.002243 9.651630 6.642889 47 H 6.656196 7.875424 3.486573 10.576369 7.732206 48 H 6.074737 6.861073 4.184850 11.331577 6.938864 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345954 1.553555 0.000000 14 C 4.760581 2.549289 1.563840 0.000000 15 C 5.839111 3.921331 2.560259 1.535516 0.000000 16 C 5.442973 2.968023 2.521216 1.506478 2.487524 17 C 7.220667 4.774843 4.810233 3.917147 4.684015 18 C 6.668063 4.355195 4.256246 3.668898 4.359720 19 C 10.329571 8.891784 8.888960 8.909404 9.277213 20 C 7.372018 5.318649 5.261217 4.931407 5.495165 21 C 8.340584 6.338519 6.491888 6.137545 6.787160 22 C 9.211357 7.410099 7.553938 7.334019 7.902603 23 C 9.214798 7.603510 7.587678 7.528119 7.942630 24 C 8.347735 6.779798 6.569712 6.589207 6.879329 25 C 7.383623 5.594613 5.322162 5.229832 5.568230 26 C 3.218308 2.512406 1.526218 2.538099 3.003536 27 C 3.605546 3.567733 2.533146 3.629269 3.682356 28 C 4.237257 4.702507 3.806444 4.778977 4.685032 29 C 4.539692 5.064352 4.351015 5.133808 5.126207 30 C 4.232715 4.383402 3.849071 4.427625 4.658901 31 C 3.575766 3.107888 2.562997 3.125090 3.625095 32 H 3.131873 4.461632 5.200917 6.636298 7.615647 33 H 1.080477 2.854960 3.538752 4.813044 5.838135 34 H 4.374196 2.655155 1.924544 2.488235 3.076052 35 H 4.872968 2.750110 2.166486 1.092115 2.154508 36 H 8.144635 5.732844 5.869253 4.953820 5.683932 37 H 8.578745 6.487808 6.781101 6.303473 7.067111 38 H 10.039011 8.262396 8.510312 8.263407 8.883013 39 H 8.601310 7.243062 6.914440 7.064465 7.216412 40 H 6.851210 5.129160 4.619264 4.608384 4.789559 41 H 3.912385 3.807798 2.725392 3.871180 3.833193 42 H 5.363187 6.108928 5.433869 6.185464 6.094078 43 H 4.887637 5.066478 4.698355 5.102195 5.371933 44 H 2.733844 1.090371 2.190335 2.807998 4.226907 45 H 3.309071 1.090316 2.180519 2.761838 4.198600 46 H 6.023180 4.220461 2.781734 2.169497 1.092031 47 H 6.795345 4.715415 3.510908 2.171545 1.092350 48 H 5.800464 4.242393 2.824845 2.173979 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734910 6.613675 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716939 3.034782 2.503548 3.719592 1.400245 22 C 5.972918 4.411634 3.775464 2.453553 2.420878 23 C 6.316448 5.202726 4.266777 1.435444 2.792172 24 C 5.538472 4.939342 3.764796 2.453808 2.421005 25 C 4.155857 3.756629 2.486849 3.720129 1.399857 26 C 3.866641 6.243139 5.748638 10.259116 6.749721 27 C 4.882238 7.240983 6.555133 10.498760 7.364321 28 C 6.137911 8.534838 7.909168 11.834639 8.745845 29 C 6.585735 8.991403 8.551434 12.880097 9.539439 30 C 5.874169 8.214071 7.955373 12.694342 9.080014 31 C 4.527761 6.848245 6.598237 11.451560 7.747398 32 H 6.811805 8.020800 7.118454 8.895291 7.198234 33 H 5.697798 7.609151 7.193373 11.234734 8.049609 34 H 2.453235 4.195549 3.175781 7.072213 3.772567 35 H 2.120047 4.267284 4.329110 9.790089 5.699088 36 H 3.489723 1.079778 2.208768 6.611387 2.940052 37 H 4.822892 2.753570 2.729219 4.584752 2.161130 38 H 6.859533 5.077147 4.648625 2.675349 3.403678 39 H 6.179917 5.875684 4.633381 2.675759 3.403976 40 H 3.778624 4.023008 2.686494 4.593628 2.150926 41 H 4.904169 7.143619 6.283715 9.740892 6.905846 42 H 7.650928 10.059213 9.629280 13.898766 10.611344 43 H 6.517748 8.773102 8.654862 13.586052 9.854576 44 H 3.356425 5.095769 4.951325 9.788079 6.059560 45 H 2.579354 3.930741 3.508936 8.030055 4.423316 46 H 2.771823 4.805883 4.202489 8.590634 5.102961 47 H 2.697441 4.501084 4.416732 9.468490 5.611702 48 H 3.440356 5.716498 5.412539 10.249791 6.538549 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399686 0.000000 24 C 2.789223 2.426691 1.399139 0.000000 25 C 2.414386 2.789153 2.407577 1.386121 0.000000 26 C 8.005999 9.042605 8.998323 7.905038 6.702829 27 C 8.679140 9.581453 9.338052 8.132271 7.057057 28 C 10.062339 10.964762 10.698588 9.472668 8.421860 29 C 10.818466 11.820576 11.681278 10.510826 9.378520 30 C 10.293853 11.396500 11.419789 10.343438 9.121516 31 C 8.937345 10.064423 10.147880 9.122155 7.867835 32 H 7.956410 8.389992 8.114253 7.365431 6.877196 33 H 9.046792 10.005101 10.067377 9.182575 8.135162 34 H 5.091936 5.978567 5.818516 4.709424 3.527068 35 H 6.793378 8.061474 8.385742 7.534704 6.162451 36 H 2.942626 4.261968 5.272390 5.281479 4.281286 37 H 1.084400 2.133407 3.385695 3.873387 3.401968 38 H 2.146858 1.083863 2.157565 3.408463 3.872990 39 H 3.873197 3.408572 2.157006 1.083982 2.147642 40 H 3.395676 3.872705 3.390759 2.142451 1.083569 41 H 8.239354 9.026739 8.651400 7.392877 6.419501 42 H 11.896471 12.887438 12.720139 11.530043 10.419661 43 H 11.021410 12.176230 12.282878 11.252869 9.998209 44 H 6.996885 8.149235 8.469599 7.717667 6.493497 45 H 5.341643 6.429129 6.724716 6.024331 4.851552 46 H 6.461699 7.448849 7.319234 6.159560 4.928077 47 H 6.817030 7.974597 8.117487 7.144997 5.828633 48 H 7.844166 8.946312 8.938171 7.824778 6.542690 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405794 1.385310 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394060 1.384308 32 H 5.560180 5.493274 6.270947 7.038429 7.091801 33 H 3.049544 3.542902 3.917709 3.899503 3.446030 34 H 3.196782 3.609135 4.993481 5.876981 5.634950 35 H 2.758422 4.040127 4.998663 5.055700 4.099469 36 H 7.296784 8.316173 9.604993 10.031188 9.209374 37 H 8.304631 9.118478 10.487292 11.129037 10.480096 38 H 10.013927 10.597586 11.981772 12.807454 12.337659 39 H 8.132128 8.174933 9.462287 10.593252 10.567484 40 H 5.898407 6.137845 7.480920 8.486483 8.320498 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908179 3.404864 2.147681 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752541 3.992741 4.928275 4.987518 4.058869 45 H 3.461352 4.469158 5.690073 6.121617 5.430932 46 H 3.332392 3.678436 4.770703 5.476157 5.248322 47 H 4.010201 4.743029 5.666775 5.989990 5.425561 48 H 2.668769 3.205896 3.956708 4.270970 3.875657 31 32 33 34 35 31 C 0.000000 32 H 6.400376 0.000000 33 H 2.984013 4.162694 0.000000 34 H 4.434794 5.024609 4.939227 0.000000 35 H 2.823827 7.125648 4.718246 3.491067 0.000000 36 H 7.845897 8.834825 8.538015 5.235769 5.212360 37 H 9.101433 8.414165 9.218499 5.622409 6.806258 38 H 10.990947 9.136440 10.836868 6.999287 8.928252 39 H 9.422662 7.413338 9.462691 4.996028 8.072208 40 H 7.124825 6.524315 7.562888 2.752513 5.623854 41 H 3.367017 5.155027 4.125710 3.169521 4.522624 42 H 3.386795 7.796936 4.661507 6.930392 6.062990 43 H 2.135598 7.884391 3.962099 6.556523 4.572163 44 H 2.821538 5.160971 2.696451 3.633614 2.562780 45 H 4.113801 4.605199 3.796816 2.539774 3.070239 46 H 4.258957 7.389605 6.179869 2.648055 3.061398 47 H 4.432715 8.586344 6.758262 3.889285 2.512527 48 H 3.076795 7.833445 5.640700 3.743052 2.474028 36 37 38 39 40 36 H 0.000000 37 H 2.336601 0.000000 38 H 4.726906 2.457404 0.000000 39 H 6.291844 4.957327 4.303443 0.000000 40 H 4.747466 4.298085 4.956550 2.472128 0.000000 41 H 8.219355 8.790200 10.065183 7.333048 5.455585 42 H 11.095114 12.212107 13.878821 11.571706 9.507923 43 H 9.719354 11.123952 13.085619 11.529311 9.238716 44 H 5.985867 7.000243 8.945437 8.242362 6.075931 45 H 4.836266 5.447287 7.241143 6.598906 4.561238 46 H 5.816747 6.899186 8.475797 6.380813 4.040724 47 H 5.393055 7.007451 8.908430 7.556011 5.157816 48 H 6.714316 8.125865 9.936818 8.085824 5.700261 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475545 5.984464 4.538674 0.000000 45 H 4.538521 7.176782 6.087466 1.771965 0.000000 46 H 3.518054 6.436040 6.082754 4.762081 4.411233 47 H 4.911906 6.909452 6.005990 4.907007 4.852956 48 H 3.563906 5.172210 4.573854 4.424166 4.756208 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319170 0.0729737 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4788555568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4363994095 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000034 0.000009 -0.000009 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3604 3437. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2932 913. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001775 0.000001358 2 9 0.000000303 0.000001851 0.000001187 3 9 -0.000001374 -0.000000600 -0.000000814 4 8 -0.000000398 0.000000200 -0.000000732 5 7 0.000001205 -0.000001254 -0.000000116 6 7 0.000001261 -0.000000466 -0.000000561 7 7 0.000003112 -0.000001458 -0.000000506 8 7 -0.000000337 0.000000410 -0.000000046 9 7 0.000000209 -0.000003236 -0.000001683 10 6 0.000002417 -0.000001566 -0.000000672 11 6 0.000001271 -0.000000463 0.000001018 12 6 0.000001484 0.000000228 0.000000202 13 6 -0.000000451 0.000000687 0.000000257 14 6 -0.000000512 0.000001060 0.000000367 15 6 -0.000001594 0.000001146 0.000000650 16 6 -0.000000333 0.000001163 0.000000667 17 6 0.000000087 0.000001370 0.000000571 18 6 0.000000130 0.000000271 0.000000202 19 6 -0.000000709 -0.000002152 -0.000002153 20 6 0.000000019 -0.000000308 -0.000000037 21 6 0.000000551 -0.000000619 -0.000000514 22 6 0.000000944 -0.000001180 -0.000000645 23 6 -0.000000010 -0.000001842 -0.000000859 24 6 -0.000000604 -0.000001896 -0.000000877 25 6 -0.000000673 -0.000000650 -0.000000587 26 6 -0.000000347 0.000000359 0.000000262 27 6 -0.000001041 -0.000000013 -0.000000191 28 6 -0.000001376 0.000000177 -0.000000018 29 6 -0.000000679 0.000000700 0.000000431 30 6 -0.000000325 0.000001381 0.000000607 31 6 -0.000000064 0.000001197 0.000000934 32 1 0.000002258 -0.000002425 -0.000001035 33 1 0.000001651 -0.000000016 0.000000268 34 1 -0.000000440 -0.000000722 0.000000229 35 1 -0.000000104 0.000001826 0.000001046 36 1 0.000000366 0.000001485 0.000000958 37 1 0.000000935 0.000000140 0.000000300 38 1 0.000000916 -0.000001130 -0.000000663 39 1 -0.000001124 -0.000002165 -0.000001538 40 1 -0.000001071 -0.000001009 -0.000000830 41 1 -0.000001076 -0.000000674 -0.000000616 42 1 -0.000000958 0.000000815 0.000000245 43 1 -0.000000078 0.000001921 0.000001205 44 1 0.000001272 0.000000945 0.000000980 45 1 0.000001374 0.000000358 0.000000365 46 1 -0.000002165 0.000000848 -0.000000019 47 1 -0.000002082 0.000001855 0.000000755 48 1 -0.000001890 0.000001678 0.000000645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003236 RMS 0.000001102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000817 RMS 0.000000156 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= 8.69D-11 DEPred=-6.41D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00147 0.00312 0.00507 0.00638 Eigenvalues --- 0.00861 0.01010 0.01213 0.01478 0.01660 Eigenvalues --- 0.01835 0.01905 0.02001 0.02067 0.02085 Eigenvalues --- 0.02123 0.02158 0.02167 0.02177 0.02198 Eigenvalues --- 0.02213 0.02225 0.02237 0.02243 0.02257 Eigenvalues --- 0.02267 0.02278 0.02301 0.02470 0.02487 Eigenvalues --- 0.02881 0.03120 0.03585 0.04255 0.04524 Eigenvalues --- 0.04910 0.05027 0.05340 0.05457 0.05610 Eigenvalues --- 0.05832 0.06460 0.06549 0.06733 0.07340 Eigenvalues --- 0.08323 0.08672 0.08793 0.09413 0.12646 Eigenvalues --- 0.14020 0.14788 0.15126 0.15731 0.15822 Eigenvalues --- 0.15941 0.15996 0.16004 0.16007 0.16011 Eigenvalues --- 0.16029 0.16087 0.16103 0.16697 0.17846 Eigenvalues --- 0.19187 0.19599 0.20211 0.21637 0.22020 Eigenvalues --- 0.22397 0.22931 0.23160 0.23620 0.23778 Eigenvalues --- 0.24247 0.24387 0.24585 0.24915 0.25010 Eigenvalues --- 0.25242 0.25471 0.25760 0.26274 0.26794 Eigenvalues --- 0.27623 0.28367 0.29404 0.30164 0.30684 Eigenvalues --- 0.32840 0.33267 0.34284 0.34402 0.34477 Eigenvalues --- 0.34645 0.34820 0.34824 0.35208 0.35291 Eigenvalues --- 0.35454 0.35509 0.35570 0.35582 0.35624 Eigenvalues --- 0.35845 0.35958 0.36085 0.36388 0.37122 Eigenvalues --- 0.39655 0.40078 0.41156 0.41811 0.42589 Eigenvalues --- 0.43253 0.44266 0.45105 0.45927 0.46092 Eigenvalues --- 0.46593 0.47087 0.47358 0.47687 0.47905 Eigenvalues --- 0.48350 0.48624 0.49702 0.51088 0.52348 Eigenvalues --- 0.52899 0.53433 0.54180 0.55496 0.59584 Eigenvalues --- 0.63031 0.68245 1.28182 Eigenvalue 1 is 1.54D-07 Eigenvector: D16 D15 D14 D19 D18 1 0.37855 0.35806 0.31720 0.27750 0.25701 D17 D10 D24 D73 D74 1 0.21615 -0.20418 0.17326 0.16850 0.16334 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.33409837D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.12202 0.05315 -0.05571 0.01482 0.86573 Iteration 1 RMS(Cart)= 0.00000954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.924598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992895 7.927649 6.677172 2 9 0 -2.007183 10.812279 2.835658 3 9 0 2.411870 9.469678 -0.000246 4 8 0 1.072982 8.393462 4.471034 5 7 0 1.117283 11.169576 5.084512 6 7 0 2.151586 10.906426 5.915072 7 7 0 2.699957 12.550484 4.462594 8 7 0 -0.511360 7.358189 6.486200 9 7 0 3.789778 4.281978 11.978676 10 6 0 3.071503 11.759052 5.503587 11 6 0 1.464396 12.145044 4.227295 12 6 0 -0.104908 10.396121 5.145249 13 6 0 -0.064509 9.169019 4.193345 14 6 0 -1.365190 8.319390 4.372099 15 6 0 -1.373695 7.104175 3.433489 16 6 0 -1.499351 7.859271 5.800303 17 6 0 -2.209250 7.235664 8.040494 18 6 0 -0.890927 7.007127 7.765305 19 6 0 2.997863 4.744336 11.268494 20 6 0 0.109709 6.429035 8.681392 21 6 0 -0.108374 6.398534 10.064213 22 6 0 0.832843 5.843706 10.916368 23 6 0 2.017535 5.316262 10.389656 24 6 0 2.251307 5.349007 9.010574 25 6 0 1.300631 5.902661 8.167356 26 6 0 0.062360 9.652419 2.751274 27 6 0 1.187885 9.325571 1.997025 28 6 0 1.313117 9.799835 0.701466 29 6 0 0.352743 10.600399 0.105757 30 6 0 -0.775797 10.932638 0.846845 31 6 0 -0.899414 10.457757 2.141262 32 1 0 4.042484 11.816341 5.974879 33 1 0 0.795143 12.524390 3.468594 34 1 0 0.904888 7.946731 5.320357 35 1 0 -2.219820 8.956947 4.135781 36 1 0 -2.757762 7.022040 8.945713 37 1 0 -1.011551 6.825673 10.485812 38 1 0 0.658263 5.825563 11.985924 39 1 0 3.170039 4.940520 8.605497 40 1 0 1.475460 5.924336 7.098204 41 1 0 1.961245 8.705601 2.430020 42 1 0 0.485223 10.953971 -0.909464 43 1 0 -1.559165 11.555889 0.432575 44 1 0 -0.946186 11.045195 4.900579 45 1 0 -0.210396 10.061403 6.177540 46 1 0 -0.494468 6.482335 3.614609 47 1 0 -2.270256 6.502749 3.599908 48 1 0 -1.364999 7.426578 2.389913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904074 0.000000 3 F 8.727957 5.419683 0.000000 4 O 4.649234 4.244120 4.789907 0.000000 5 N 5.471766 3.866173 5.515466 2.843436 0.000000 6 N 5.993296 5.175617 6.092863 3.092511 1.352354 7 N 7.660517 5.274983 5.430590 4.464074 2.190559 8 N 2.553187 5.243536 7.421431 2.764565 4.375371 9 N 9.348877 12.642957 13.126516 8.980532 10.104985 10 C 7.268691 5.814402 5.997377 4.048141 2.083766 11 C 6.607250 3.970489 5.091895 3.779813 1.344189 12 C 4.096414 3.020935 5.802463 2.419222 1.447644 13 C 4.035572 2.884025 4.879452 1.404452 2.488581 14 C 2.848902 2.997883 5.891243 2.441303 3.846266 15 C 3.717714 3.809035 5.631753 2.953809 5.045625 16 C 1.733276 4.215124 7.178957 2.944353 4.279866 17 C 1.718019 6.318491 9.539344 4.985438 5.939640 18 C 2.539619 6.326660 8.790700 4.078122 5.342803 19 C 8.191635 11.531831 12.233427 7.951524 9.113831 20 C 3.986087 7.607014 9.482420 4.744890 6.035352 21 C 4.704328 8.679783 10.820208 6.054667 7.004463 22 C 6.078641 9.902037 11.610920 6.935507 7.902933 23 C 6.760642 10.171894 11.196268 6.737316 7.950867 24 C 6.292520 9.279637 9.909621 5.591474 7.111891 25 C 4.975499 7.966994 8.981547 4.463038 6.105566 26 C 5.265176 2.373901 3.622769 2.358793 2.976344 27 C 6.429376 3.622440 2.346912 2.646271 3.596931 28 C 7.599729 4.074827 1.344865 4.030533 4.596263 29 C 7.843492 3.614762 2.351546 4.944184 5.069170 30 C 6.923741 2.342259 3.608190 4.795847 4.647334 31 C 5.599873 1.354631 4.065336 3.685037 3.638196 32 H 8.069182 6.889218 6.623281 4.774473 3.125358 33 H 6.765665 3.344392 4.896725 4.259888 2.133187 34 H 4.127229 4.781763 5.735781 0.974256 3.238436 35 H 2.848818 2.275476 6.230744 3.357448 4.114860 36 H 2.453914 7.229249 10.618201 6.047987 6.864904 37 H 4.432360 8.683845 11.343191 6.555974 7.250895 38 H 6.777357 10.756361 12.650020 7.952338 8.740633 39 H 7.114992 9.724825 9.754327 5.780504 7.443942 40 H 4.914949 7.361392 7.989638 3.627753 5.629901 41 H 6.571682 4.511215 2.587097 2.247706 3.718840 42 H 8.877667 4.500901 2.596492 5.987606 6.031064 43 H 7.363063 2.555091 4.506521 5.765267 5.380811 44 H 4.130906 2.333208 6.146290 3.360541 2.075382 45 H 3.541869 3.867871 6.737318 2.709475 2.045847 46 H 4.208368 4.652256 5.517082 2.615869 5.169969 47 H 3.467290 4.384670 6.609544 3.938387 5.954724 48 H 4.613210 3.474775 4.914454 3.348086 5.237616 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472969 6.431755 0.000000 9 N 9.128761 11.227082 7.624314 0.000000 10 C 1.320052 1.359440 5.759342 9.917122 0.000000 11 C 2.203405 1.321499 5.649800 11.283576 2.088229 12 C 2.438197 3.602023 3.345502 9.962281 3.474992 13 C 3.300607 4.375966 2.955666 9.967451 4.273122 14 C 4.630468 5.868200 2.474339 10.036653 5.726760 15 C 5.748302 6.878662 3.182324 10.375282 6.761137 16 C 4.756855 6.436702 1.302944 8.885055 6.015732 17 C 6.083487 8.071493 2.305141 7.760275 7.401573 18 C 5.280604 7.384521 1.379647 6.862065 6.587640 19 C 8.206501 10.360741 6.482069 1.159855 9.079967 20 C 5.645247 7.872724 2.463316 5.387471 6.876026 21 C 6.530229 8.781307 3.726328 4.831207 7.723087 22 C 7.237623 9.493060 4.871030 3.508697 8.324729 23 C 7.161690 9.377085 5.079542 2.595298 8.154388 24 C 6.362152 8.529166 4.247542 3.509284 7.352574 25 C 5.552889 7.738018 2.868478 4.832041 6.673002 26 C 3.993371 4.276017 4.420669 11.308414 4.589996 27 C 4.333465 4.331912 5.187554 11.482205 4.665386 28 C 5.395300 4.861634 6.538616 12.796721 5.476388 29 C 6.089140 5.319237 7.208928 13.881709 6.153918 30 C 5.852964 5.269909 6.681986 13.747488 6.096714 31 C 4.873556 4.766925 5.351297 12.526112 5.363467 32 H 2.099290 2.151360 6.393283 9.637222 1.080835 33 H 3.231563 2.148729 6.123930 12.219930 3.147817 34 H 3.266150 5.015235 1.926481 8.129342 4.388802 35 H 5.106421 6.101191 3.316523 10.930764 6.141724 36 H 6.955209 8.969322 3.347913 7.718620 8.262435 37 H 6.895625 9.100984 4.065792 5.634872 8.113699 38 H 8.056080 10.295318 5.827859 3.491288 9.113216 39 H 6.623267 8.677336 4.887662 3.492290 7.491590 40 H 5.165091 7.235445 2.525459 5.645565 6.255722 41 H 4.126191 4.411370 4.937802 10.681236 4.472477 42 H 7.025192 6.026020 8.283638 14.884211 6.961625 43 H 6.652011 5.947302 7.440763 14.657197 6.870191 44 H 3.262614 3.968891 4.036988 10.875197 4.124929 45 H 2.522284 4.196036 2.737374 9.113525 3.755940 46 H 5.645026 6.909839 3.002239 9.651630 6.642900 47 H 6.656203 7.875427 3.486570 10.576370 7.732212 48 H 6.074739 6.861071 4.184846 11.331576 6.938864 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345957 1.553555 0.000000 14 C 4.760583 2.549291 1.563840 0.000000 15 C 5.839114 3.921333 2.560260 1.535516 0.000000 16 C 5.442977 2.968026 2.521216 1.506478 2.487523 17 C 7.220677 4.774850 4.810233 3.917145 4.684009 18 C 6.668077 4.355204 4.256248 3.668897 4.359715 19 C 10.329592 8.891793 8.888964 8.909405 9.277212 20 C 7.372036 5.318660 5.261220 4.931407 5.495161 21 C 8.340599 6.338527 6.491888 6.137544 6.787155 22 C 9.211374 7.410107 7.553939 7.334018 7.902600 23 C 9.214820 7.603521 7.587682 7.528121 7.942628 24 C 8.347760 6.779812 6.569718 6.589209 6.879327 25 C 7.383647 5.594628 5.322168 5.229834 5.568228 26 C 3.218310 2.512406 1.526217 2.538097 3.003534 27 C 3.605551 3.567731 2.533144 3.629266 3.682353 28 C 4.237259 4.702505 3.806442 4.778974 4.685029 29 C 4.539690 5.064351 4.351014 5.133806 5.126204 30 C 4.232711 4.383402 3.849071 4.427625 4.658899 31 C 3.575762 3.107889 2.562997 3.125091 3.625093 32 H 3.131873 4.461633 5.200920 6.636303 7.615653 33 H 1.080477 2.854959 3.538753 4.813043 5.838135 34 H 4.374205 2.655158 1.924546 2.488237 3.076055 35 H 4.872965 2.750109 2.166484 1.092115 2.154508 36 H 8.144645 5.732851 5.869253 4.953818 5.683925 37 H 8.578756 6.487813 6.781099 6.303470 7.067105 38 H 10.039024 8.262401 8.510311 8.263406 8.883010 39 H 8.601338 7.243078 6.914447 7.064469 7.216411 40 H 6.851237 5.129177 4.619273 4.608387 4.789556 41 H 3.912394 3.807797 2.725390 3.871176 3.833189 42 H 5.363183 6.108928 5.433867 6.185463 6.094075 43 H 4.887631 5.066480 4.698355 5.102196 5.371931 44 H 2.733841 1.090371 2.190336 2.808000 4.226908 45 H 3.309070 1.090316 2.180519 2.761843 4.198605 46 H 6.023189 4.220467 2.781739 2.169498 1.092031 47 H 6.795346 4.715417 3.510909 2.171545 1.092350 48 H 5.800463 4.242392 2.824844 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734912 6.613677 5.702214 0.000000 20 C 3.596571 2.537513 1.474679 4.227616 0.000000 21 C 4.716938 3.034783 2.503548 3.719592 1.400245 22 C 5.972919 4.411635 3.775464 2.453552 2.420878 23 C 6.316450 5.202728 4.266778 1.435444 2.792173 24 C 5.538475 4.939342 3.764796 2.453808 2.421005 25 C 4.155859 3.756629 2.486849 3.720130 1.399856 26 C 3.866639 6.243137 5.748637 10.259117 6.749721 27 C 4.882233 7.240978 6.555127 10.498755 7.364316 28 C 6.137907 8.534834 7.909163 11.834632 8.745839 29 C 6.585734 8.991402 8.551432 12.880094 9.539437 30 C 5.874169 8.214073 7.955374 12.694343 9.080016 31 C 4.527762 6.848247 6.598240 11.451563 7.747401 32 H 6.811815 8.020820 7.118477 8.895327 7.198263 33 H 5.697798 7.609157 7.193382 11.234752 8.049623 34 H 2.453235 4.195547 3.175779 7.072213 3.772567 35 H 2.120047 4.267284 4.329110 9.790091 5.699089 36 H 3.489721 1.079778 2.208768 6.611389 2.940053 37 H 4.822890 2.753571 2.729219 4.584752 2.161129 38 H 6.859532 5.077148 4.648625 2.675348 3.403678 39 H 6.179921 5.875684 4.633382 2.675759 3.403976 40 H 3.778627 4.023007 2.686493 4.593628 2.150925 41 H 4.904162 7.143610 6.283706 9.740884 6.905837 42 H 7.650926 10.059212 9.629277 13.898762 10.611342 43 H 6.517750 8.773107 8.654867 13.586055 9.854581 44 H 3.356427 5.095775 4.951333 9.788089 6.059570 45 H 2.579360 3.930753 3.508949 8.030065 4.423329 46 H 2.771823 4.805876 4.202483 8.590633 5.102956 47 H 2.697440 4.501077 4.416727 9.468490 5.611698 48 H 3.440354 5.716492 5.412534 10.249789 6.538544 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426689 1.399139 0.000000 25 C 2.414384 2.789152 2.407578 1.386122 0.000000 26 C 8.005997 9.042604 8.998324 7.905041 6.702831 27 C 8.679134 9.581447 9.338047 8.132269 7.057054 28 C 10.062332 10.964755 10.698582 9.472663 8.421855 29 C 10.818463 11.820573 11.681276 10.510824 9.378519 30 C 10.293854 11.396502 11.419791 10.343441 9.121519 31 C 8.937348 10.064426 10.147884 9.122160 7.867840 32 H 7.956438 8.390023 8.114290 7.365471 6.877232 33 H 9.046803 10.005113 10.067395 9.182596 8.135181 34 H 5.091933 5.978565 5.818516 4.709428 3.527072 35 H 6.793378 8.061475 8.385744 7.534707 6.162454 36 H 2.942628 4.261971 5.272391 5.281479 4.281285 37 H 1.084400 2.133407 3.385695 3.873385 3.401966 38 H 2.146859 1.083862 2.157564 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395674 3.872704 3.390760 2.142452 1.083569 41 H 8.239344 9.026729 8.651392 7.392871 6.419495 42 H 11.896468 12.887434 12.720136 11.530040 10.419659 43 H 11.021414 12.176234 12.282882 11.252873 9.998213 44 H 6.996893 8.149242 8.469609 7.717680 6.493510 45 H 5.341653 6.429138 6.724728 6.024346 4.851568 46 H 6.461694 7.448845 7.319232 6.159558 4.928074 47 H 6.817026 7.974595 8.117486 7.144996 5.828630 48 H 7.844161 8.946308 8.938168 7.824776 6.542687 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428897 1.384951 0.000000 30 C 2.443014 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378963 2.720509 2.394060 1.384308 32 H 5.560178 5.493268 6.270935 7.038416 7.091791 33 H 3.049546 3.542909 3.917715 3.899504 3.446026 34 H 3.196782 3.609131 4.993477 5.876979 5.634950 35 H 2.758421 4.040125 4.998662 5.055701 4.099471 36 H 7.296783 8.316168 9.604989 10.031187 9.209377 37 H 8.304628 9.118471 10.487285 11.129034 10.480097 38 H 10.013925 10.597578 11.981765 12.807450 12.337659 39 H 8.132132 8.174931 9.462284 10.593250 10.567487 40 H 5.898411 6.137844 7.480917 8.486482 8.320501 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147681 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752544 3.992743 4.928278 4.987522 4.058874 45 H 3.461352 4.469155 5.690070 6.121617 5.430933 46 H 3.332392 3.678434 4.770699 5.476153 5.248320 47 H 4.010199 4.743026 5.666772 5.989987 5.425558 48 H 2.668764 3.205893 3.956704 4.270965 3.875652 31 32 33 34 35 31 C 0.000000 32 H 6.400370 0.000000 33 H 2.984008 4.162694 0.000000 34 H 4.434795 5.024619 4.939234 0.000000 35 H 2.823828 7.125649 4.718240 3.491068 0.000000 36 H 7.845900 8.834847 8.538022 5.235767 5.212359 37 H 9.101435 8.414188 9.218507 5.622404 6.806257 38 H 10.990949 9.136468 10.836878 6.999283 8.928252 39 H 9.422668 7.413381 9.462715 4.996033 8.072212 40 H 7.124830 6.524354 7.562910 2.752521 5.623858 41 H 3.367017 5.155026 4.125722 3.169515 4.522621 42 H 3.386795 7.796921 4.661508 6.930389 6.062991 43 H 2.135598 7.884380 3.962092 6.556524 4.572166 44 H 2.821542 5.160971 2.696447 3.633616 2.562779 45 H 4.113804 4.605200 3.796814 2.539776 3.070242 46 H 4.258956 7.389616 6.179874 2.648062 3.061399 47 H 4.432712 8.586352 6.758259 3.889289 2.512526 48 H 3.076790 7.833446 5.640696 3.743053 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726910 2.457404 0.000000 39 H 6.291843 4.957326 4.303441 0.000000 40 H 4.747464 4.298083 4.956549 2.472128 0.000000 41 H 8.219346 8.790190 10.065172 7.333044 5.455581 42 H 11.095113 12.212104 13.878817 11.571703 9.507920 43 H 9.719359 11.123957 13.085623 11.529316 9.238721 44 H 5.985874 7.000247 8.945442 8.242377 6.075946 45 H 4.836278 5.447294 7.241149 6.598921 4.561257 46 H 5.816739 6.899181 8.475793 6.380812 4.040720 47 H 5.393047 7.007446 8.908428 7.556010 5.157813 48 H 6.714309 8.125860 9.936814 8.085823 5.700258 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518510 0.000000 44 H 4.475547 5.984468 4.538680 0.000000 45 H 4.538517 7.176781 6.087470 1.771965 0.000000 46 H 3.518051 6.436036 6.082752 4.762085 4.411241 47 H 4.911903 6.909448 6.005986 4.907007 4.852961 48 H 3.563903 5.172206 4.573848 4.424165 4.756210 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319166 0.0729736 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4782600044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4358038673 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000003 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3634 726. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3641 3617. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000130 0.000001856 0.000001397 2 9 0.000000416 0.000001891 0.000001414 3 9 -0.000001529 -0.000000511 -0.000000748 4 8 -0.000000302 -0.000000289 -0.000000143 5 7 0.000001421 -0.000000467 0.000000399 6 7 0.000001784 -0.000001519 -0.000000531 7 7 0.000002209 -0.000001260 -0.000000292 8 7 -0.000000376 0.000000571 -0.000000127 9 7 0.000000053 -0.000003256 -0.000001826 10 6 0.000001846 -0.000001557 -0.000000579 11 6 0.000001843 -0.000000852 -0.000000077 12 6 0.000001283 0.000000500 0.000000265 13 6 -0.000000245 0.000000459 0.000000320 14 6 -0.000000267 0.000001514 0.000000666 15 6 -0.000001935 0.000001404 0.000000508 16 6 -0.000000208 0.000000553 0.000000621 17 6 0.000000007 0.000001208 0.000000975 18 6 -0.000000138 0.000000542 0.000000345 19 6 -0.000000717 -0.000002078 -0.000002161 20 6 -0.000000135 -0.000000227 -0.000000161 21 6 0.000000496 -0.000000496 0.000000079 22 6 0.000000520 -0.000001109 -0.000000688 23 6 0.000000222 -0.000001925 -0.000000902 24 6 -0.000000744 -0.000001632 -0.000001097 25 6 -0.000000179 -0.000001046 -0.000000790 26 6 -0.000000175 0.000000653 0.000000177 27 6 -0.000000801 -0.000000063 -0.000000337 28 6 -0.000001297 0.000000057 -0.000000184 29 6 -0.000000701 0.000000828 0.000000269 30 6 -0.000000193 0.000001379 0.000000714 31 6 -0.000000184 0.000001022 0.000000547 32 1 0.000002242 -0.000002432 -0.000000995 33 1 0.000001785 0.000000101 0.000000336 34 1 -0.000000582 -0.000000402 -0.000000304 35 1 -0.000000234 0.000001736 0.000001060 36 1 0.000000454 0.000001484 0.000001081 37 1 0.000000913 0.000000121 0.000000349 38 1 0.000000788 -0.000001124 -0.000000536 39 1 -0.000000985 -0.000002204 -0.000001700 40 1 -0.000000944 -0.000000972 -0.000000845 41 1 -0.000001149 -0.000000529 -0.000000642 42 1 -0.000000983 0.000000816 0.000000317 43 1 -0.000000126 0.000001937 0.000001224 44 1 0.000001203 0.000000762 0.000000988 45 1 0.000001281 0.000000288 0.000000344 46 1 -0.000001949 0.000000846 0.000000093 47 1 -0.000001934 0.000001924 0.000000724 48 1 -0.000001884 0.000001497 0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003256 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000702 RMS 0.000000121 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -1.20D-10 DEPred=-1.92D-11 R= 6.24D+00 Trust test= 6.24D+00 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00162 0.00321 0.00466 0.00613 Eigenvalues --- 0.00882 0.01210 0.01322 0.01595 0.01614 Eigenvalues --- 0.01825 0.01891 0.01975 0.02040 0.02081 Eigenvalues --- 0.02119 0.02155 0.02163 0.02176 0.02194 Eigenvalues --- 0.02207 0.02221 0.02243 0.02253 0.02256 Eigenvalues --- 0.02274 0.02292 0.02417 0.02446 0.02533 Eigenvalues --- 0.02898 0.03260 0.03670 0.04138 0.04305 Eigenvalues --- 0.04727 0.05028 0.05303 0.05380 0.05535 Eigenvalues --- 0.05578 0.06025 0.06548 0.06786 0.07286 Eigenvalues --- 0.08153 0.08423 0.08878 0.09261 0.10668 Eigenvalues --- 0.12833 0.13953 0.14792 0.15443 0.15633 Eigenvalues --- 0.15931 0.15991 0.15997 0.16006 0.16009 Eigenvalues --- 0.16021 0.16062 0.16150 0.16448 0.17929 Eigenvalues --- 0.18922 0.19325 0.19664 0.21014 0.21992 Eigenvalues --- 0.22239 0.22579 0.23000 0.23545 0.23701 Eigenvalues --- 0.23819 0.24176 0.24626 0.24929 0.24981 Eigenvalues --- 0.25156 0.25243 0.25682 0.26346 0.26625 Eigenvalues --- 0.26886 0.28805 0.29341 0.30293 0.30560 Eigenvalues --- 0.32970 0.33356 0.33991 0.34298 0.34488 Eigenvalues --- 0.34608 0.34817 0.34993 0.35118 0.35402 Eigenvalues --- 0.35496 0.35538 0.35553 0.35582 0.35616 Eigenvalues --- 0.35887 0.35961 0.36090 0.36239 0.37546 Eigenvalues --- 0.38658 0.39550 0.39690 0.41373 0.42586 Eigenvalues --- 0.43048 0.44065 0.44801 0.45477 0.45787 Eigenvalues --- 0.46315 0.46720 0.47095 0.47339 0.47751 Eigenvalues --- 0.48171 0.48734 0.49280 0.51670 0.52512 Eigenvalues --- 0.53028 0.53628 0.54203 0.55280 0.59569 Eigenvalues --- 0.62831 0.67004 1.28496 Eigenvalue 1 is 5.11D-08 Eigenvector: D16 D19 D15 D18 D36 1 -0.32425 -0.31005 -0.30432 -0.29011 0.21940 D38 D37 D33 D35 D7 1 0.20421 0.19834 0.18781 0.17262 0.16898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-9.08983236D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.00948 -0.06213 0.00374 1.00362 0.06425 Iteration 1 RMS(Cart)= 0.00002089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24658 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 -0.00001 1.86024 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 -0.00001 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 0.00000 0.00000 0.00000 0.00000 2.15197 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10974 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 A85 3.14191 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12762 0.00000 0.00000 0.00000 0.00001 3.12763 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11308 0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.26405 0.00000 0.00000 0.00000 0.00000 1.26405 D6 -0.84941 0.00000 0.00000 0.00000 0.00000 -0.84941 D7 -2.95043 0.00000 0.00000 0.00000 0.00000 -2.95043 D8 0.00509 0.00000 0.00000 0.00000 0.00000 0.00509 D9 3.08665 0.00000 0.00000 0.00000 -0.00001 3.08664 D10 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D11 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D12 -3.08129 0.00000 0.00000 0.00000 0.00001 -3.08129 D13 0.06780 0.00000 0.00000 0.00000 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0.00000 0.01591 D89 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13508 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10964 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02718 0.00000 0.00000 0.00000 0.00000 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02217 0.00000 0.00000 0.00000 0.00000 -0.02217 D106 3.10870 0.00000 0.00000 0.00000 0.00000 3.10870 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.354355D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992895 7.927627 6.677158 2 9 0 -2.007182 10.812289 2.835670 3 9 0 2.411849 9.469683 -0.000267 4 8 0 1.072981 8.393453 4.471020 5 7 0 1.117291 11.169559 5.084522 6 7 0 2.151582 10.906410 5.915098 7 7 0 2.699984 12.550449 4.462610 8 7 0 -0.511355 7.358190 6.486193 9 7 0 3.789774 4.282006 11.978695 10 6 0 3.071510 11.759026 5.503616 11 6 0 1.464422 12.145016 4.227300 12 6 0 -0.104903 10.396108 5.145250 13 6 0 -0.064509 9.169013 4.193336 14 6 0 -1.365191 8.319388 4.372092 15 6 0 -1.373709 7.104177 3.433476 16 6 0 -1.499349 7.859262 5.800294 17 6 0 -2.209249 7.235650 8.040483 18 6 0 -0.890923 7.007124 7.765298 19 6 0 2.997862 4.744361 11.268509 20 6 0 0.109716 6.429043 8.681390 21 6 0 -0.108378 6.398534 10.064209 22 6 0 0.832837 5.843714 10.916369 23 6 0 2.017539 5.316285 10.389665 24 6 0 2.251323 5.349038 9.010586 25 6 0 1.300648 5.902685 8.167362 26 6 0 0.062354 9.652420 2.751268 27 6 0 1.187874 9.325570 1.997010 28 6 0 1.313101 9.799842 0.701453 29 6 0 0.352729 10.600414 0.105755 30 6 0 -0.775806 10.932654 0.846850 31 6 0 -0.899419 10.457765 2.141265 32 1 0 4.042485 11.816313 5.974920 33 1 0 0.795181 12.524360 3.468587 34 1 0 0.904886 7.946720 5.320342 35 1 0 -2.219818 8.956951 4.135782 36 1 0 -2.757762 7.022027 8.945701 37 1 0 -1.011564 6.825662 10.485803 38 1 0 0.658247 5.825564 11.985924 39 1 0 3.170061 4.940562 8.605514 40 1 0 1.475487 5.924365 7.098212 41 1 0 1.961234 8.705593 2.429996 42 1 0 0.485204 10.953992 -0.909465 43 1 0 -1.559173 11.555911 0.432587 44 1 0 -0.946182 11.045187 4.900593 45 1 0 -0.210385 10.061376 6.177537 46 1 0 -0.494485 6.482330 3.614592 47 1 0 -2.270273 6.502756 3.599897 48 1 0 -1.365014 7.426582 2.389901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904073 0.000000 3 F 8.727955 5.419683 0.000000 4 O 4.649234 4.244119 4.789911 0.000000 5 N 5.471768 3.866176 5.515481 2.843434 0.000000 6 N 5.993290 5.175622 6.092903 3.092523 1.352354 7 N 7.660521 5.274993 5.430600 4.464060 2.190559 8 N 2.553187 5.243531 7.421434 2.764563 4.375352 9 N 9.348874 12.642951 13.126546 8.980543 10.104958 10 C 7.268687 5.814410 5.997413 4.048142 2.083766 11 C 6.607257 3.970496 5.091890 3.779795 1.344189 12 C 4.096417 3.020932 5.802469 2.419220 1.447644 13 C 4.035574 2.884024 4.879452 1.404452 2.488584 14 C 2.848899 2.997883 5.891242 2.441302 3.846265 15 C 3.717702 3.809036 5.631754 2.953814 5.045628 16 C 1.733275 4.215123 7.178957 2.944352 4.279861 17 C 1.718019 6.318486 9.539345 4.985439 5.939631 18 C 2.539618 6.326654 8.790705 4.078123 5.342784 19 C 8.191633 11.531825 12.233453 7.951533 9.113803 20 C 3.986087 7.607006 9.482430 4.744891 6.035326 21 C 4.704325 8.679774 10.820221 6.054674 7.004443 22 C 6.078637 9.902028 11.610938 6.935514 7.902910 23 C 6.760640 10.171887 11.196289 6.737322 7.950837 24 C 6.292522 9.279632 9.909639 5.591476 7.111855 25 C 4.975501 7.966988 8.981559 4.463037 6.105529 26 C 5.265175 2.373900 3.622770 2.358795 2.976353 27 C 6.429374 3.622440 2.346912 2.646275 3.596945 28 C 7.599726 4.074827 1.344865 4.030537 4.596277 29 C 7.843490 3.614763 2.351546 4.944187 5.069182 30 C 6.923739 2.342259 3.608190 4.795849 4.647344 31 C 5.599871 1.354630 4.065337 3.685038 3.638205 32 H 8.069176 6.889226 6.623330 4.774479 3.125358 33 H 6.765678 3.344400 4.896694 4.259864 2.133187 34 H 4.127227 4.781759 5.735786 0.974255 3.238428 35 H 2.848815 2.275475 6.230741 3.357446 4.114856 36 H 2.453912 7.229242 10.618203 6.047988 6.864893 37 H 4.432355 8.683835 11.343203 6.555982 7.250883 38 H 6.777352 10.756351 12.650039 7.952348 8.740615 39 H 7.114994 9.724821 9.754347 5.780505 7.443901 40 H 4.914955 7.361389 7.989647 3.627746 5.629859 41 H 6.571682 4.511215 2.587096 2.247711 3.718854 42 H 8.877664 4.500901 2.596493 5.987610 6.031077 43 H 7.363062 2.555092 4.506520 5.765269 5.380821 44 H 4.130908 2.333210 6.146300 3.360542 2.075384 45 H 3.541873 3.867871 6.737319 2.709464 2.045844 46 H 4.208354 4.652259 5.517088 2.615876 5.169974 47 H 3.467272 4.384670 6.609546 3.938392 5.954725 48 H 4.613200 3.474781 4.914454 3.348091 5.237623 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472946 6.431729 0.000000 9 N 9.128725 11.227036 7.624317 0.000000 10 C 1.320052 1.359440 5.759317 9.917075 0.000000 11 C 2.203405 1.321499 5.649778 11.283542 2.088229 12 C 2.438196 3.602024 3.345486 9.962265 3.474992 13 C 3.300617 4.375962 2.955663 9.967455 4.273127 14 C 4.630469 5.868196 2.474340 10.036660 5.726759 15 C 5.748313 6.878661 3.182335 10.375306 6.761143 16 C 4.756847 6.436695 1.302944 8.885057 6.015723 17 C 6.083469 8.071483 2.305141 7.760271 7.401556 18 C 5.280578 7.384498 1.379648 6.862063 6.587612 19 C 8.206463 10.360695 6.482071 1.159855 9.079919 20 C 5.645211 7.872687 2.463317 5.387469 6.875986 21 C 6.530198 8.781279 3.726329 4.831205 7.723054 22 C 7.237589 9.493026 4.871032 3.508696 8.324690 23 C 7.161649 9.377038 5.079545 2.595298 8.154338 24 C 6.362105 8.529109 4.247545 3.509283 7.352516 25 C 5.552842 7.737965 2.868481 4.832040 6.672947 26 C 3.993393 4.276021 4.420667 11.308423 4.590013 27 C 4.333498 4.331918 5.187555 11.482224 4.665413 28 C 5.395335 4.861645 6.538617 12.796743 5.476420 29 C 6.089169 5.319251 7.208929 13.881725 6.153947 30 C 5.852984 5.269924 6.681984 13.747495 6.096736 31 C 4.873572 4.766936 5.351294 12.526115 5.363484 32 H 2.099290 2.151359 6.393256 9.637166 1.080834 33 H 3.231563 2.148729 6.123911 12.219899 3.147817 34 H 3.266152 5.015217 1.926477 8.129353 4.388795 35 H 5.106417 6.101189 3.316522 10.930764 6.141722 36 H 6.955188 8.969311 3.347914 7.718614 8.262415 37 H 6.895603 9.100968 4.065793 5.634870 8.113676 38 H 8.056052 10.295291 5.827860 3.491287 9.113184 39 H 6.623216 8.677270 4.887665 3.492290 7.491524 40 H 5.165040 7.235385 2.525463 5.645564 6.255661 41 H 4.126228 4.411371 4.937805 10.681261 4.472505 42 H 7.025222 6.026037 8.283639 14.884229 6.961657 43 H 6.652028 5.947320 7.440761 14.657202 6.870212 44 H 3.262609 3.968900 4.036972 10.875175 4.124930 45 H 2.522270 4.196035 2.737346 9.113497 3.755931 46 H 5.645041 6.909836 3.002251 9.651660 6.642909 47 H 6.656209 7.875425 3.486583 10.576397 7.732215 48 H 6.074756 6.861075 4.184856 11.331601 6.938878 11 12 13 14 15 11 C 0.000000 12 C 2.522716 0.000000 13 C 3.345949 1.553555 0.000000 14 C 4.760578 2.549287 1.563839 0.000000 15 C 5.839110 3.921332 2.560262 1.535516 0.000000 16 C 5.442972 2.968021 2.521215 1.506477 2.487521 17 C 7.220672 4.774845 4.810233 3.917143 4.684007 18 C 6.668059 4.355191 4.256246 3.668898 4.359722 19 C 10.329557 8.891776 8.888967 8.909411 9.277235 20 C 7.372007 5.318642 5.261218 4.931409 5.495175 21 C 8.340579 6.338515 6.491890 6.137545 6.787165 22 C 9.211349 7.410092 7.553941 7.334020 7.902613 23 C 9.214784 7.603503 7.587683 7.528125 7.942649 24 C 8.347715 6.779789 6.569717 6.589217 6.879354 25 C 7.383604 5.594603 5.322165 5.229840 5.568253 26 C 3.218307 2.512408 1.526216 2.538096 3.003536 27 C 3.605544 3.567736 2.533144 3.629264 3.682353 28 C 4.237256 4.702510 3.806442 4.778973 4.685030 29 C 4.539691 5.064354 4.351014 5.133806 5.126207 30 C 4.232716 4.383404 3.849070 4.427625 4.658901 31 C 3.575767 3.107890 2.562996 3.125090 3.625095 32 H 3.131873 4.461633 5.200927 6.636302 7.615663 33 H 1.080478 2.854962 3.538740 4.813036 5.838125 34 H 4.374186 2.655152 1.924544 2.488234 3.076058 35 H 4.872962 2.750102 2.166481 1.092116 2.154509 36 H 8.144640 5.732845 5.869253 4.953816 5.683922 37 H 8.578746 6.487805 6.781102 6.303469 7.067109 38 H 10.039006 8.262390 8.510315 8.263407 8.883021 39 H 8.601286 7.243052 6.914446 7.064478 7.216443 40 H 6.851187 5.129150 4.619268 4.608396 4.789588 41 H 3.912384 3.807803 2.725391 3.871175 3.833190 42 H 5.363186 6.108931 5.433867 6.185463 6.094077 43 H 4.887640 5.066482 4.698355 5.102197 5.371934 44 H 2.733854 1.090371 2.190339 2.807999 4.226910 45 H 3.309072 1.090316 2.180515 2.761835 4.198597 46 H 6.023183 4.220467 2.781742 2.169497 1.092030 47 H 6.795342 4.715414 3.510910 2.171545 1.092351 48 H 5.800462 4.242394 2.824846 2.173979 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431316 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734913 6.613673 5.702212 0.000000 20 C 3.596572 2.537513 1.474679 4.227615 0.000000 21 C 4.716938 3.034780 2.503548 3.719591 1.400245 22 C 5.972918 4.411632 3.775463 2.453551 2.420878 23 C 6.316452 5.202725 4.266777 1.435443 2.792172 24 C 5.538478 4.939343 3.764797 2.453807 2.421005 25 C 4.155862 3.756630 2.486850 3.720129 1.399856 26 C 3.866638 6.243136 5.748636 10.259124 6.749722 27 C 4.882232 7.240979 6.555130 10.498772 7.364321 28 C 6.137907 8.534834 7.909165 11.834651 8.745845 29 C 6.585733 8.991401 8.551433 12.880107 9.539440 30 C 5.874168 8.214070 7.955372 12.694349 9.080015 31 C 4.527761 6.848244 6.598237 11.451565 7.747398 32 H 6.811805 8.020799 7.118446 8.895270 7.198218 33 H 5.697795 7.609158 7.193369 11.234721 8.049600 34 H 2.453232 4.195548 3.175779 7.072223 3.772569 35 H 2.120047 4.267280 4.329108 9.790092 5.699088 36 H 3.489721 1.079778 2.208769 6.611384 2.940054 37 H 4.822889 2.753566 2.729218 4.584750 2.161129 38 H 6.859531 5.077143 4.648623 2.675347 3.403677 39 H 6.179924 5.875684 4.633382 2.675759 3.403975 40 H 3.778633 4.023011 2.686497 4.593627 2.150926 41 H 4.904163 7.143614 6.283712 9.740907 6.905847 42 H 7.650926 10.059211 9.629279 13.898777 10.611346 43 H 6.517751 8.773103 8.654864 13.586058 9.854578 44 H 3.356423 5.095765 4.951317 9.788066 6.059548 45 H 2.579351 3.930745 3.508927 8.030036 4.423300 46 H 2.771820 4.805873 4.202491 8.590662 5.102974 47 H 2.697439 4.501073 4.416736 9.468516 5.611715 48 H 3.440354 5.716490 5.412541 10.249813 6.538558 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426689 1.399138 0.000000 25 C 2.414384 2.789151 2.407577 1.386122 0.000000 26 C 8.006000 9.042608 8.998329 7.905045 6.702832 27 C 8.679142 9.581458 9.338060 8.132280 7.057061 28 C 10.062341 10.964767 10.698596 9.472677 8.421864 29 C 10.818467 11.820579 11.681285 10.510834 9.378525 30 C 10.293853 11.396502 11.419794 10.343445 9.121521 31 C 8.937345 10.064424 10.147884 9.122162 7.867839 32 H 7.956399 8.389977 8.114232 7.365405 6.877171 33 H 9.046789 10.005094 10.067364 9.182557 8.135144 34 H 5.091940 5.978574 5.818524 4.709431 3.527071 35 H 6.793374 8.061471 8.385744 7.534710 6.162456 36 H 2.942624 4.261966 5.272389 5.281480 4.281288 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146857 1.083862 2.157564 3.408461 3.872988 39 H 3.873195 3.408571 2.157005 1.083981 2.147641 40 H 3.395675 3.872703 3.390759 2.142451 1.083569 41 H 8.239358 9.026747 8.651411 7.392887 6.419505 42 H 11.896473 12.887442 12.720147 11.530052 10.419667 43 H 11.021411 12.176231 12.282883 11.252876 9.998215 44 H 6.996873 8.149220 8.469585 7.717655 6.493485 45 H 5.341632 6.429115 6.724698 6.024309 4.851529 46 H 6.461708 7.448864 7.319258 6.159591 4.928104 47 H 6.817036 7.974610 8.117511 7.145030 5.828662 48 H 7.844171 8.946322 8.938190 7.824803 6.542712 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825200 2.428898 1.384950 0.000000 30 C 2.443014 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384308 32 H 5.560199 5.493303 6.270977 7.038452 7.091818 33 H 3.049528 3.542881 3.917687 3.899484 3.446017 34 H 3.196782 3.609134 4.993479 5.876980 5.634949 35 H 2.758418 4.040123 4.998659 5.055699 4.099469 36 H 7.296781 8.316168 9.604988 10.031184 9.209372 37 H 8.304630 9.118479 10.487293 11.129036 10.480094 38 H 10.013929 10.597591 11.981778 12.807457 12.337659 39 H 8.132137 8.174943 9.462298 10.593262 10.567493 40 H 5.898412 6.137848 7.480923 8.486488 8.320505 41 H 2.146028 1.081634 2.146000 3.402901 3.867497 42 H 3.908179 3.404865 2.147681 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162212 1.083387 44 H 2.752552 3.992752 4.928287 4.987531 4.058882 45 H 3.461351 4.469155 5.690071 6.121618 5.430934 46 H 3.332396 3.678439 4.770705 5.476160 5.248325 47 H 4.010199 4.743026 5.666773 5.989989 5.425559 48 H 2.668767 3.205894 3.956705 4.270969 3.875656 31 32 33 34 35 31 C 0.000000 32 H 6.400389 0.000000 33 H 2.984002 4.162694 0.000000 34 H 4.434793 5.024615 4.939212 0.000000 35 H 2.823826 7.125646 4.718238 3.491064 0.000000 36 H 7.845895 8.834822 8.538023 5.235768 5.212354 37 H 9.101431 8.414159 9.218503 5.622413 6.806250 38 H 10.990947 9.136428 10.836865 6.999294 8.928246 39 H 9.422670 7.413306 9.462667 4.996035 8.072217 40 H 7.124831 6.524287 7.562865 2.752513 5.623864 41 H 3.367017 5.155063 4.125691 3.169521 4.522619 42 H 3.386795 7.796961 4.661489 6.930391 6.062989 43 H 2.135599 7.884405 3.962092 6.556523 4.572166 44 H 2.821549 5.160970 2.696467 3.633612 2.562775 45 H 4.113804 4.605189 3.796823 2.539760 3.070235 46 H 4.258960 7.389630 6.179861 2.648068 3.061399 47 H 4.432712 8.586358 6.758251 3.889292 2.512527 48 H 3.076795 7.833463 5.640686 3.743057 2.474029 36 37 38 39 40 36 H 0.000000 37 H 2.336596 0.000000 38 H 4.726901 2.457403 0.000000 39 H 6.291844 4.957326 4.303442 0.000000 40 H 4.747470 4.298084 4.956548 2.472127 0.000000 41 H 8.219350 8.790204 10.065192 7.333059 5.455586 42 H 11.095110 12.212107 13.878825 11.571717 9.507928 43 H 9.719354 11.123951 13.085619 11.529321 9.238725 44 H 5.985861 7.000231 8.945422 8.242351 6.075922 45 H 4.836269 5.447282 7.241131 6.598881 4.561214 46 H 5.816736 6.899187 8.475809 6.380851 4.040758 47 H 5.393042 7.007447 8.908438 7.556050 5.157854 48 H 6.714307 8.125863 9.936825 8.085855 5.700289 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950476 2.518509 0.000000 44 H 4.475557 5.984476 4.538687 0.000000 45 H 4.538517 7.176783 6.087472 1.771967 0.000000 46 H 3.518056 6.436042 6.082757 4.762089 4.411233 47 H 4.911904 6.909450 6.005988 4.907005 4.852952 48 H 3.563902 5.172209 4.573853 4.424171 4.756206 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319171 0.0729737 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4786519078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4361957722 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000012 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3004 2533. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1620 1401. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000162 0.000001919 0.000001415 2 9 0.000000273 0.000001879 0.000001387 3 9 -0.000001636 -0.000000544 -0.000000620 4 8 -0.000000181 -0.000000150 -0.000000937 5 7 0.000001321 -0.000000967 0.000000000 6 7 0.000001967 -0.000001456 -0.000000614 7 7 0.000001611 -0.000001134 -0.000000388 8 7 -0.000000733 -0.000000082 0.000000382 9 7 0.000000050 -0.000003274 -0.000001787 10 6 0.000002004 -0.000001818 -0.000000445 11 6 0.000001856 -0.000000496 -0.000000264 12 6 0.000001396 0.000001049 0.000000656 13 6 0.000000347 0.000000499 0.000000814 14 6 -0.000000949 0.000001297 0.000000033 15 6 -0.000002064 0.000001473 0.000000409 16 6 -0.000000201 0.000001307 0.000000946 17 6 0.000000191 0.000001265 0.000001054 18 6 0.000000217 0.000000672 0.000000007 19 6 0.000000028 -0.000002290 -0.000001718 20 6 -0.000000463 -0.000000165 -0.000000290 21 6 0.000000186 -0.000000165 -0.000000256 22 6 0.000000114 -0.000001063 -0.000000125 23 6 0.000000087 -0.000002057 -0.000000829 24 6 -0.000000710 -0.000001699 -0.000001760 25 6 -0.000000337 -0.000001014 -0.000001047 26 6 -0.000000117 0.000000763 0.000000074 27 6 -0.000000939 0.000000029 -0.000000400 28 6 -0.000000790 -0.000000018 -0.000000218 29 6 -0.000001212 0.000000829 0.000000299 30 6 -0.000000203 0.000001387 0.000000637 31 6 -0.000000029 0.000001220 0.000000441 32 1 0.000002320 -0.000002479 -0.000000949 33 1 0.000001944 -0.000000027 0.000000449 34 1 -0.000000412 -0.000000566 0.000000107 35 1 -0.000000275 0.000001427 0.000001107 36 1 0.000000507 0.000001252 0.000001051 37 1 0.000001105 0.000000052 0.000000264 38 1 0.000000970 -0.000001095 -0.000000514 39 1 -0.000000942 -0.000002248 -0.000001583 40 1 -0.000001074 -0.000000927 -0.000000716 41 1 -0.000001079 -0.000000643 -0.000000439 42 1 -0.000000879 0.000000777 0.000000323 43 1 -0.000000143 0.000001897 0.000001348 44 1 0.000001468 0.000000475 0.000000897 45 1 0.000000923 0.000000595 0.000000428 46 1 -0.000001672 0.000000669 0.000000024 47 1 -0.000001859 0.000002051 0.000000721 48 1 -0.000001824 0.000001592 0.000000627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003274 RMS 0.000001102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000844 RMS 0.000000175 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= 1.53D-10 DEPred=-2.35D-11 R=-6.51D+00 Trust test=-6.51D+00 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00294 0.00326 0.00507 0.00715 Eigenvalues --- 0.00859 0.00976 0.01364 0.01645 0.01779 Eigenvalues --- 0.01814 0.01895 0.01953 0.02056 0.02109 Eigenvalues --- 0.02137 0.02166 0.02172 0.02198 0.02206 Eigenvalues --- 0.02217 0.02225 0.02243 0.02252 0.02258 Eigenvalues --- 0.02274 0.02303 0.02382 0.02529 0.02546 Eigenvalues --- 0.02889 0.03251 0.03744 0.04316 0.04836 Eigenvalues --- 0.04897 0.05203 0.05339 0.05495 0.05606 Eigenvalues --- 0.05637 0.06242 0.06481 0.06770 0.07468 Eigenvalues --- 0.07986 0.08473 0.08755 0.09513 0.11820 Eigenvalues --- 0.13999 0.14821 0.15170 0.15610 0.15703 Eigenvalues --- 0.15913 0.15993 0.16000 0.16007 0.16013 Eigenvalues --- 0.16023 0.16033 0.16076 0.16478 0.18044 Eigenvalues --- 0.19297 0.19593 0.20130 0.21738 0.21955 Eigenvalues --- 0.22653 0.22832 0.23032 0.23515 0.23639 Eigenvalues --- 0.23931 0.24395 0.24711 0.24920 0.24998 Eigenvalues --- 0.25041 0.25334 0.25702 0.26504 0.26580 Eigenvalues --- 0.28253 0.29231 0.30202 0.30457 0.30482 Eigenvalues --- 0.33009 0.33513 0.34354 0.34431 0.34512 Eigenvalues --- 0.34695 0.34803 0.35004 0.35153 0.35421 Eigenvalues --- 0.35493 0.35538 0.35574 0.35590 0.35732 Eigenvalues --- 0.35916 0.35942 0.36125 0.36436 0.37917 Eigenvalues --- 0.38581 0.40399 0.41048 0.42143 0.42551 Eigenvalues --- 0.43181 0.44188 0.44857 0.45908 0.46080 Eigenvalues --- 0.46480 0.46885 0.47161 0.47418 0.47768 Eigenvalues --- 0.48237 0.48721 0.49831 0.51678 0.52458 Eigenvalues --- 0.52886 0.53482 0.54906 0.55799 0.59733 Eigenvalues --- 0.63887 0.66709 1.27639 Eigenvalue 1 is 7.08D-08 Eigenvector: D14 D33 D35 D36 D38 1 0.29733 0.25746 0.25640 0.25591 0.25484 D34 D37 D16 D15 D17 1 0.25301 0.25145 0.24960 0.24609 0.22725 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-1.62174535D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.16748 0.11841 0.17067 0.09871 0.44473 Iteration 1 RMS(Cart)= 0.00000960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24658 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86024 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91355 0.00000 0.00000 0.00000 0.00000 1.91356 A22 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.289014D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992899 7.927634 6.677164 2 9 0 -2.007182 10.812284 2.835668 3 9 0 2.411856 9.469682 -0.000259 4 8 0 1.072981 8.393455 4.471028 5 7 0 1.117290 11.169562 5.084519 6 7 0 2.151587 10.906408 5.915085 7 7 0 2.699974 12.550462 4.462609 8 7 0 -0.511362 7.358187 6.486195 9 7 0 3.789781 4.282003 11.978683 10 6 0 3.071509 11.759030 5.503605 11 6 0 1.464413 12.145027 4.227303 12 6 0 -0.104905 10.396113 5.145250 13 6 0 -0.064509 9.169015 4.193341 14 6 0 -1.365192 8.319388 4.372094 15 6 0 -1.373699 7.104176 3.433479 16 6 0 -1.499354 7.859263 5.800297 17 6 0 -2.209253 7.235654 8.040488 18 6 0 -0.890928 7.007124 7.765301 19 6 0 2.997866 4.744358 11.268499 20 6 0 0.109710 6.429040 8.681390 21 6 0 -0.108377 6.398538 10.064211 22 6 0 0.832841 5.843717 10.916368 23 6 0 2.017538 5.316280 10.389659 24 6 0 2.251314 5.349026 9.010578 25 6 0 1.300637 5.902674 8.167358 26 6 0 0.062357 9.652420 2.751272 27 6 0 1.187879 9.325571 1.997017 28 6 0 1.313107 9.799840 0.701459 29 6 0 0.352733 10.600409 0.105757 30 6 0 -0.775803 10.932648 0.846850 31 6 0 -0.899417 10.457761 2.141265 32 1 0 4.042488 11.816314 5.974903 33 1 0 0.795167 12.524376 3.468597 34 1 0 0.904885 7.946723 5.320350 35 1 0 -2.219820 8.956946 4.135778 36 1 0 -2.757765 7.022029 8.945706 37 1 0 -1.011557 6.825672 10.485808 38 1 0 0.658259 5.825573 11.985924 39 1 0 3.170048 4.940544 8.605503 40 1 0 1.475469 5.924349 7.098206 41 1 0 1.961239 8.705597 2.430007 42 1 0 0.485211 10.953985 -0.909463 43 1 0 -1.559171 11.555903 0.432586 44 1 0 -0.946182 11.045190 4.900584 45 1 0 -0.210395 10.061391 6.177539 46 1 0 -0.494471 6.482335 3.614597 47 1 0 -2.270259 6.502750 3.599897 48 1 0 -1.365002 7.426582 2.389905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904073 0.000000 3 F 8.727959 5.419683 0.000000 4 O 4.649237 4.244119 4.789912 0.000000 5 N 5.471770 3.866174 5.515474 2.843432 0.000000 6 N 5.993296 5.175619 6.092882 3.092511 1.352354 7 N 7.660523 5.274991 5.430599 4.464067 2.190559 8 N 2.553187 5.243530 7.421435 2.764565 4.375361 9 N 9.348876 12.642946 13.126528 8.980530 10.104959 10 C 7.268692 5.814406 5.997397 4.048139 2.083766 11 C 6.607258 3.970494 5.091895 3.779804 1.344190 12 C 4.096421 3.020931 5.802467 2.419221 1.447644 13 C 4.035575 2.884023 4.879453 1.404452 2.488581 14 C 2.848903 2.997881 5.891242 2.441303 3.846265 15 C 3.717712 3.809035 5.631750 2.953809 5.045624 16 C 1.733276 4.215121 7.178959 2.944354 4.279865 17 C 1.718019 6.318486 9.539347 4.985440 5.939636 18 C 2.539618 6.326653 8.790705 4.078123 5.342791 19 C 8.191634 11.531820 12.233438 7.951522 9.113804 20 C 3.986087 7.607005 9.482426 4.744888 6.035333 21 C 4.704327 8.679772 10.820215 6.054667 7.004446 22 C 6.078640 9.902026 11.610929 6.935506 7.902912 23 C 6.760641 10.171884 11.196278 6.737313 7.950841 24 C 6.292520 9.279628 9.909629 5.591469 7.111863 25 C 4.975499 7.966985 8.981554 4.463034 6.105540 26 C 5.265178 2.373900 3.622769 2.358795 2.976347 27 C 6.429378 3.622440 2.346912 2.646275 3.596937 28 C 7.599730 4.074827 1.344865 4.030537 4.596270 29 C 7.843492 3.614763 2.351546 4.944188 5.069176 30 C 6.923740 2.342259 3.608190 4.795849 4.647339 31 C 5.599873 1.354631 4.065336 3.685038 3.638201 32 H 8.069181 6.889222 6.623307 4.774472 3.125357 33 H 6.765677 3.344401 4.896713 4.259878 2.133187 34 H 4.127230 4.781760 5.735787 0.974256 3.238430 35 H 2.848820 2.275474 6.230741 3.357448 4.114861 36 H 2.453914 7.229244 10.618205 6.047989 6.864900 37 H 4.432359 8.683835 11.343198 6.555976 7.250883 38 H 6.777356 10.756349 12.650028 7.952338 8.740614 39 H 7.114993 9.724816 9.754337 5.780499 7.443911 40 H 4.914951 7.361386 7.989644 3.627746 5.629875 41 H 6.571685 4.511214 2.587097 2.247710 3.718845 42 H 8.877666 4.500901 2.596492 5.987610 6.031070 43 H 7.363061 2.555091 4.506521 5.765268 5.380816 44 H 4.130913 2.333204 6.146292 3.360541 2.075384 45 H 3.541875 3.867866 6.737322 2.709474 2.045846 46 H 4.208366 4.652256 5.517079 2.615866 5.169965 47 H 3.467286 4.384671 6.609540 3.938387 5.954723 48 H 4.613208 3.474778 4.914448 3.348086 5.237616 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472955 6.431742 0.000000 9 N 9.128726 11.227042 7.624314 0.000000 10 C 1.320052 1.359440 5.759328 9.917080 0.000000 11 C 2.203405 1.321499 5.649789 11.283545 2.088229 12 C 2.438196 3.602023 3.345495 9.962266 3.474992 13 C 3.300608 4.375964 2.955664 9.967446 4.273123 14 C 4.630467 5.868199 2.474339 10.036654 5.726759 15 C 5.748302 6.878660 3.182329 10.375292 6.761136 16 C 4.756851 6.436701 1.302944 8.885055 6.015729 17 C 6.083478 8.071488 2.305141 7.760274 7.401564 18 C 5.280588 7.384507 1.379647 6.862064 6.587623 19 C 8.206466 10.360701 6.482068 1.159855 9.079925 20 C 5.645221 7.872699 2.463316 5.387470 6.875998 21 C 6.530205 8.781284 3.726328 4.831206 7.723061 22 C 7.237594 9.493031 4.871031 3.508697 8.324696 23 C 7.161656 9.377048 5.079542 2.595298 8.154349 24 C 6.362116 8.529127 4.247542 3.509283 7.352532 25 C 5.552855 7.737984 2.868478 4.832040 6.672965 26 C 3.993379 4.276020 4.420668 11.308412 4.590004 27 C 4.333479 4.331917 5.187556 11.482210 4.665399 28 C 5.395317 4.861643 6.538618 12.796728 5.476405 29 C 6.089154 5.319249 7.208929 13.881712 6.153935 30 C 5.852974 5.269921 6.681984 13.747485 6.096728 31 C 4.873564 4.766934 5.351295 12.526107 5.363477 32 H 2.099289 2.151360 6.393267 9.637172 1.080834 33 H 3.231563 2.148728 6.123922 12.219902 3.147817 34 H 3.266146 5.015225 1.926479 8.129341 4.388796 35 H 5.106421 6.101193 3.316522 10.930762 6.141726 36 H 6.955199 8.969317 3.347913 7.718617 8.262425 37 H 6.895607 9.100968 4.065793 5.634871 8.113679 38 H 8.056054 10.295291 5.827859 3.491288 9.113185 39 H 6.623228 8.677292 4.887663 3.492290 7.491544 40 H 5.165058 7.235410 2.525460 5.645564 6.255685 41 H 4.126206 4.411371 4.937806 10.681244 4.472489 42 H 7.025207 6.026033 8.283639 14.884215 6.961643 43 H 6.652020 5.947315 7.440760 14.657192 6.870204 44 H 3.262613 3.968895 4.036981 10.875180 4.124930 45 H 2.522279 4.196035 2.737364 9.113507 3.755936 46 H 5.645023 6.909831 3.002245 9.651643 6.642896 47 H 6.656202 7.875425 3.486576 10.576382 7.732210 48 H 6.074742 6.861071 4.184851 11.331586 6.938866 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345954 1.553555 0.000000 14 C 4.760582 2.549290 1.563840 0.000000 15 C 5.839111 3.921332 2.560259 1.535516 0.000000 16 C 5.442977 2.968027 2.521217 1.506478 2.487523 17 C 7.220675 4.774850 4.810234 3.917146 4.684012 18 C 6.668066 4.355197 4.256246 3.668898 4.359720 19 C 10.329561 8.891777 8.888958 8.909406 9.277222 20 C 7.372016 5.318648 5.261216 4.931408 5.495168 21 C 8.340582 6.338517 6.491885 6.137544 6.787162 22 C 9.211351 7.410094 7.553935 7.334018 7.902607 23 C 9.214791 7.603506 7.587677 7.528121 7.942638 24 C 8.347728 6.779795 6.569712 6.589210 6.879338 25 C 7.383619 5.594612 5.322162 5.229835 5.568239 26 C 3.218310 2.512407 1.526217 2.538097 3.003533 27 C 3.605549 3.567734 2.533146 3.629265 3.682350 28 C 4.237260 4.702508 3.806443 4.778973 4.685026 29 C 4.539693 5.064352 4.351015 5.133805 5.126203 30 C 4.232717 4.383402 3.849071 4.427624 4.658898 31 C 3.575768 3.107889 2.562997 3.125089 3.625092 32 H 3.131873 4.461633 5.200921 6.636301 7.615653 33 H 1.080477 2.854960 3.538749 4.813043 5.838132 34 H 4.374195 2.655155 1.924544 2.488236 3.076054 35 H 4.872968 2.750110 2.166484 1.092115 2.154508 36 H 8.144644 5.732851 5.869254 4.953820 5.683927 37 H 8.578745 6.487806 6.781098 6.303471 7.067110 38 H 10.039004 8.262390 8.510308 8.263406 8.883017 39 H 8.601303 7.243059 6.914441 7.064470 7.216424 40 H 6.851207 5.129161 4.619267 4.608389 4.789569 41 H 3.912389 3.807800 2.725391 3.871175 3.833186 42 H 5.363187 6.108928 5.433868 6.185462 6.094073 43 H 4.887638 5.066478 4.698354 5.102194 5.371931 44 H 2.733847 1.090371 2.190336 2.808000 4.226908 45 H 3.309070 1.090316 2.180519 2.761841 4.198603 46 H 6.023181 4.220464 2.781736 2.169497 1.092031 47 H 6.795345 4.715417 3.510909 2.171545 1.092350 48 H 5.800461 4.242392 2.824843 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734912 6.613675 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716938 3.034782 2.503548 3.719592 1.400245 22 C 5.972918 4.411634 3.775464 2.453552 2.420878 23 C 6.316450 5.202727 4.266777 1.435443 2.792172 24 C 5.538475 4.939342 3.764797 2.453808 2.421005 25 C 4.155860 3.756629 2.486849 3.720129 1.399857 26 C 3.866640 6.243139 5.748637 10.259115 6.749720 27 C 4.882235 7.240981 6.555130 10.498759 7.364318 28 C 6.137908 8.534836 7.909165 11.834638 8.745842 29 C 6.585734 8.991402 8.551432 12.880096 9.539437 30 C 5.874168 8.214071 7.955372 12.694340 9.080013 31 C 4.527761 6.848246 6.598237 11.451558 7.747397 32 H 6.811810 8.020808 7.118457 8.895277 7.198232 33 H 5.697800 7.609160 7.193375 11.234725 8.049608 34 H 2.453235 4.195548 3.175779 7.072212 3.772565 35 H 2.120047 4.267284 4.329110 9.790089 5.699088 36 H 3.489722 1.079778 2.208768 6.611387 2.940053 37 H 4.822891 2.753571 2.729219 4.584751 2.161129 38 H 6.859532 5.077147 4.648624 2.675348 3.403678 39 H 6.179921 5.875684 4.633382 2.675759 3.403976 40 H 3.778629 4.023008 2.686495 4.593628 2.150926 41 H 4.904165 7.143615 6.283711 9.740891 6.905843 42 H 7.650927 10.059212 9.629278 13.898765 10.611343 43 H 6.517748 8.773103 8.654862 13.586050 9.854575 44 H 3.356428 5.095774 4.951326 9.788071 6.059558 45 H 2.579359 3.930751 3.508940 8.030046 4.423314 46 H 2.771823 4.805879 4.202490 8.590646 5.102966 47 H 2.697440 4.501080 4.416733 9.468503 5.611707 48 H 3.440354 5.716494 5.412538 10.249799 6.538551 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.005996 9.042603 8.998322 7.905039 6.702829 27 C 8.679137 9.581451 9.338051 8.132272 7.057056 28 C 10.062336 10.964759 10.698587 9.472668 8.421859 29 C 10.818463 11.820573 11.681277 10.510826 9.378520 30 C 10.293850 11.396498 11.419788 10.343439 9.121517 31 C 8.937343 10.064420 10.147879 9.122156 7.867836 32 H 7.956408 8.389984 8.114243 7.365423 6.877190 33 H 9.046790 10.005095 10.067371 9.182569 8.135158 34 H 5.091934 5.978565 5.818515 4.709424 3.527067 35 H 6.793376 8.061473 8.385743 7.534706 6.162453 36 H 2.942627 4.261969 5.272390 5.281479 4.281286 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395675 3.872704 3.390759 2.142451 1.083569 41 H 8.239351 9.026737 8.651399 7.392877 6.419499 42 H 11.896469 12.887435 12.720138 11.530043 10.419661 43 H 11.021407 12.176227 12.282876 11.252869 9.998210 44 H 6.996881 8.149228 8.469592 7.717663 6.493495 45 H 5.341640 6.429123 6.724710 6.024326 4.851548 46 H 6.461703 7.448856 7.319244 6.159572 4.928087 47 H 6.817034 7.974604 8.117499 7.145010 5.828644 48 H 7.844167 8.946316 8.938178 7.824787 6.542697 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720508 2.394060 1.384308 32 H 5.560187 5.493285 6.270957 7.038437 7.091807 33 H 3.049541 3.542898 3.917705 3.899498 3.446027 34 H 3.196783 3.609135 4.993481 5.876981 5.634951 35 H 2.758419 4.040124 4.998659 5.055698 4.099467 36 H 7.296784 8.316171 9.604991 10.031187 9.209375 37 H 8.304628 9.118475 10.487289 11.129034 10.480093 38 H 10.013923 10.597583 11.981769 12.807450 12.337655 39 H 8.132130 8.174934 9.462289 10.593254 10.567486 40 H 5.898409 6.137846 7.480920 8.486484 8.320501 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752544 3.992744 4.928279 4.987522 4.058873 45 H 3.461352 4.469158 5.690073 6.121617 5.430932 46 H 3.332390 3.678431 4.770697 5.476152 5.248319 47 H 4.010198 4.743022 5.666768 5.989985 5.425557 48 H 2.668763 3.205888 3.956699 4.270963 3.875651 31 32 33 34 35 31 C 0.000000 32 H 6.400381 0.000000 33 H 2.984011 4.162694 0.000000 34 H 4.434794 5.024613 4.939225 0.000000 35 H 2.823826 7.125649 4.718245 3.491067 0.000000 36 H 7.845898 8.834834 8.538025 5.235768 5.212360 37 H 9.101430 8.414164 9.218500 5.622407 6.806255 38 H 10.990943 9.136431 10.836862 6.999284 8.928249 39 H 9.422664 7.413328 9.462684 4.996029 8.072212 40 H 7.124827 6.524312 7.562885 2.752514 5.623859 41 H 3.367017 5.155041 4.125708 3.169521 4.522620 42 H 3.386795 7.796943 4.661502 6.930392 6.062988 43 H 2.135598 7.884395 3.962096 6.556523 4.572163 44 H 2.821541 5.160971 2.696456 3.633614 2.562780 45 H 4.113802 4.605196 3.796817 2.539773 3.070241 46 H 4.258955 7.389612 6.179865 2.648059 3.061398 47 H 4.432711 8.586350 6.758259 3.889288 2.512527 48 H 3.076790 7.833449 5.640693 3.743053 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.726907 2.457403 0.000000 39 H 6.291843 4.957326 4.303442 0.000000 40 H 4.747465 4.298084 4.956549 2.472128 0.000000 41 H 8.219351 8.790197 10.065180 7.333049 5.455584 42 H 11.095113 12.212104 13.878817 11.571707 9.507924 43 H 9.719355 11.123949 13.085614 11.529313 9.238719 44 H 5.985873 7.000238 8.945428 8.242359 6.075932 45 H 4.836276 5.447285 7.241136 6.598900 4.561237 46 H 5.816742 6.899188 8.475803 6.380828 4.040735 47 H 5.393050 7.007452 8.908436 7.556026 5.157828 48 H 6.714312 8.125864 9.936821 8.085835 5.700270 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475549 5.984467 4.538677 0.000000 45 H 4.538521 7.176782 6.087467 1.771964 0.000000 46 H 3.518047 6.436035 6.082752 4.762084 4.411237 47 H 4.911899 6.909446 6.005986 4.907008 4.852959 48 H 3.563897 5.172204 4.573849 4.424166 4.756208 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319167 0.0729737 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4786302434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4361741059 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000006 0.000002 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3611 3361. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2802 2683. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000144 0.000001873 0.000001227 2 9 0.000000396 0.000001882 0.000001191 3 9 -0.000001559 -0.000000534 -0.000000703 4 8 -0.000000520 -0.000000226 -0.000000358 5 7 0.000001491 -0.000000472 0.000000093 6 7 0.000001606 -0.000001069 -0.000000409 7 7 0.000002290 -0.000001393 -0.000000390 8 7 -0.000000314 0.000000476 0.000000076 9 7 -0.000000150 -0.000003051 -0.000001999 10 6 0.000002062 -0.000001751 -0.000000545 11 6 0.000001734 -0.000000622 0.000000053 12 6 0.000001103 0.000000298 0.000000423 13 6 -0.000000124 0.000000483 0.000000220 14 6 -0.000000579 0.000001147 0.000000732 15 6 -0.000001623 0.000001336 0.000000496 16 6 -0.000000241 0.000001114 0.000000641 17 6 0.000000171 0.000001227 0.000000820 18 6 -0.000000028 0.000000435 0.000000258 19 6 0.000000053 -0.000002629 -0.000001482 20 6 -0.000000040 -0.000000355 -0.000000183 21 6 0.000000495 -0.000000384 -0.000000148 22 6 0.000000403 -0.000001111 -0.000000596 23 6 -0.000000105 -0.000001723 -0.000001160 24 6 -0.000000576 -0.000001657 -0.000001268 25 6 -0.000000608 -0.000000979 -0.000000731 26 6 -0.000000317 0.000000540 0.000000302 27 6 -0.000000916 -0.000000035 -0.000000163 28 6 -0.000001070 0.000000036 -0.000000192 29 6 -0.000000802 0.000000746 0.000000299 30 6 -0.000000339 0.000001371 0.000000775 31 6 -0.000000043 0.000001271 0.000000851 32 1 0.000002273 -0.000002392 -0.000000986 33 1 0.000001698 -0.000000028 0.000000328 34 1 -0.000000403 -0.000000380 -0.000000298 35 1 -0.000000231 0.000001777 0.000001086 36 1 0.000000413 0.000001453 0.000001023 37 1 0.000000883 0.000000120 0.000000291 38 1 0.000000859 -0.000001160 -0.000000510 39 1 -0.000001002 -0.000002208 -0.000001631 40 1 -0.000000973 -0.000000909 -0.000000842 41 1 -0.000001084 -0.000000617 -0.000000625 42 1 -0.000000984 0.000000817 0.000000271 43 1 -0.000000070 0.000001922 0.000001169 44 1 0.000001378 0.000000925 0.000000878 45 1 0.000001272 0.000000225 0.000000431 46 1 -0.000002077 0.000000803 0.000000020 47 1 -0.000002032 0.000001897 0.000000752 48 1 -0.000001914 0.000001512 0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003051 RMS 0.000001076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000251 RMS 0.000000066 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 41 DE= 4.55D-13 DEPred=-3.29D-11 R=-1.38D-02 Trust test=-1.38D-02 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00000 0.00031 0.00097 0.00240 0.00380 Eigenvalues --- 0.00709 0.00854 0.01081 0.01280 0.01449 Eigenvalues --- 0.01582 0.01796 0.01866 0.01958 0.02066 Eigenvalues --- 0.02102 0.02145 0.02147 0.02184 0.02196 Eigenvalues --- 0.02209 0.02220 0.02230 0.02242 0.02251 Eigenvalues --- 0.02257 0.02285 0.02311 0.02446 0.02523 Eigenvalues --- 0.02618 0.02931 0.03265 0.03983 0.04236 Eigenvalues --- 0.04368 0.04614 0.04962 0.05457 0.05604 Eigenvalues --- 0.05719 0.06165 0.06418 0.06791 0.07453 Eigenvalues --- 0.07891 0.08502 0.08986 0.09138 0.10939 Eigenvalues --- 0.12174 0.13921 0.14720 0.15452 0.15749 Eigenvalues --- 0.15914 0.15995 0.16000 0.16004 0.16005 Eigenvalues --- 0.16012 0.16022 0.16094 0.16222 0.17553 Eigenvalues --- 0.19010 0.19155 0.19527 0.20386 0.21533 Eigenvalues --- 0.22079 0.22392 0.22982 0.23042 0.23688 Eigenvalues --- 0.24294 0.24486 0.24680 0.24752 0.24951 Eigenvalues --- 0.25082 0.25614 0.25822 0.26899 0.28267 Eigenvalues --- 0.28451 0.29633 0.29876 0.31118 0.32273 Eigenvalues --- 0.32453 0.33070 0.33927 0.34534 0.34640 Eigenvalues --- 0.34765 0.34925 0.35050 0.35206 0.35405 Eigenvalues --- 0.35464 0.35509 0.35559 0.35608 0.35627 Eigenvalues --- 0.35825 0.36017 0.36042 0.36347 0.37669 Eigenvalues --- 0.38197 0.39848 0.41022 0.41644 0.42606 Eigenvalues --- 0.42993 0.44135 0.45033 0.45569 0.46101 Eigenvalues --- 0.46692 0.46979 0.47104 0.47700 0.47913 Eigenvalues --- 0.48300 0.50254 0.51316 0.52121 0.53102 Eigenvalues --- 0.53431 0.55298 0.56262 0.59720 0.62410 Eigenvalues --- 0.65189 0.68817 1.27757 Eigenvalue 1 is 3.64D-14 Eigenvector: D15 D14 D16 D12 D13 1 -0.30213 -0.28719 -0.26834 -0.20750 -0.19806 D9 D34 D35 D81 D37 1 0.19657 0.19398 0.17936 0.16194 0.15920 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-3.97686374D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.04289 0.13044 0.22052 0.28205 0.32410 Iteration 1 RMS(Cart)= 0.00008641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00001 0.00001 3.27543 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00001 0.00001 1.84109 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 -0.00001 -0.00001 2.73564 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46220 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00001 0.00001 2.84684 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 -0.00002 -0.00002 2.71258 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000494 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-2.356237D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992893 7.927628 6.677204 2 9 0 -2.007173 10.812279 2.835632 3 9 0 2.411892 9.469610 -0.000223 4 8 0 1.072998 8.393517 4.471089 5 7 0 1.117260 11.169645 5.084459 6 7 0 2.151553 10.906590 5.915064 7 7 0 2.699909 12.550557 4.462474 8 7 0 -0.511348 7.358218 6.486229 9 7 0 3.789699 4.281742 11.978637 10 6 0 3.071447 11.759224 5.503545 11 6 0 1.464366 12.145058 4.227178 12 6 0 -0.104914 10.396176 5.145243 13 6 0 -0.064503 9.169053 4.193373 14 6 0 -1.365179 8.319419 4.372129 15 6 0 -1.373683 7.104208 3.433514 16 6 0 -1.499345 7.859279 5.800331 17 6 0 -2.209233 7.235665 8.040529 18 6 0 -0.890906 7.007151 7.765336 19 6 0 2.997806 4.744165 11.268469 20 6 0 0.109734 6.429052 8.681415 21 6 0 -0.108351 6.398523 10.064235 22 6 0 0.832849 5.843649 10.916379 23 6 0 2.017517 5.316168 10.389653 24 6 0 2.251293 5.348941 9.010573 25 6 0 1.300647 5.902661 8.167368 26 6 0 0.062374 9.652422 2.751286 27 6 0 1.187901 9.325556 1.997049 28 6 0 1.313135 9.799787 0.701478 29 6 0 0.352766 10.600338 0.105745 30 6 0 -0.775780 10.932590 0.846819 31 6 0 -0.899405 10.457735 2.141245 32 1 0 4.042415 11.816573 5.974857 33 1 0 0.795126 12.524328 3.468427 34 1 0 0.904879 7.946786 5.320413 35 1 0 -2.219810 8.956973 4.135816 36 1 0 -2.757737 7.022023 8.945747 37 1 0 -1.011515 6.825674 10.485846 38 1 0 0.658265 5.825483 11.985932 39 1 0 3.170006 4.940423 8.605488 40 1 0 1.475471 5.924338 7.098216 41 1 0 1.961259 8.705600 2.430068 42 1 0 0.485257 10.953888 -0.909482 43 1 0 -1.559150 11.555832 0.432539 44 1 0 -0.946225 11.045212 4.900586 45 1 0 -0.210372 10.061492 6.177548 46 1 0 -0.494432 6.482393 3.614616 47 1 0 -2.270225 6.502761 3.599945 48 1 0 -1.365008 7.426622 2.389942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904134 0.000000 3 F 8.727969 5.419684 0.000000 4 O 4.649244 4.244124 4.789910 0.000000 5 N 5.471825 3.866137 5.515449 2.843426 0.000000 6 N 5.993363 5.175596 6.092890 3.092553 1.352354 7 N 7.660580 5.274926 5.430548 4.464067 2.190561 8 N 2.553188 5.243557 7.421413 2.764559 4.375420 9 N 9.348863 12.643029 13.126515 8.980559 10.105188 10 C 7.268757 5.814365 5.997399 4.048178 2.083766 11 C 6.607306 3.970425 5.091831 3.779778 1.344189 12 C 4.096468 3.020933 5.802471 2.419216 1.447639 13 C 4.035595 2.884029 4.879458 1.404454 2.488567 14 C 2.848916 2.997888 5.891237 2.441310 3.846259 15 C 3.717713 3.809010 5.631719 2.953833 5.045612 16 C 1.733281 4.215156 7.178953 2.944358 4.279909 17 C 1.718019 6.318540 9.539339 4.985435 5.939706 18 C 2.539618 6.326692 8.790682 4.078112 5.342863 19 C 8.191619 11.531893 12.233418 7.951542 9.114012 20 C 3.986086 7.607046 9.482392 4.744875 6.035430 21 C 4.704331 8.679832 10.820190 6.054658 7.004563 22 C 6.078641 9.902095 11.610907 6.935507 7.903063 23 C 6.760637 10.171952 11.196255 6.737329 7.951021 24 C 6.292514 9.279682 9.909599 5.591489 7.112032 25 C 4.975497 7.967022 8.981511 4.463034 6.105660 26 C 5.265207 2.373901 3.622769 2.358797 2.976314 27 C 6.429393 3.622439 2.346913 2.646275 3.596910 28 C 7.599748 4.074825 1.344867 4.030537 4.596238 29 C 7.843525 3.614763 2.351547 4.944190 5.069137 30 C 6.923784 2.342260 3.608191 4.795853 4.647300 31 C 5.599916 1.354631 4.065337 3.685043 3.638168 32 H 8.069247 6.889183 6.623324 4.774523 3.125356 33 H 6.765722 3.344312 4.896608 4.259829 2.133190 34 H 4.127212 4.781761 5.735787 0.974261 3.238456 35 H 2.848834 2.275490 6.230753 3.357451 4.114837 36 H 2.453917 7.229308 10.618199 6.047984 6.864978 37 H 4.432372 8.683901 11.343181 6.555962 7.250983 38 H 6.777357 10.756426 12.650011 7.952338 8.740771 39 H 7.114985 9.724871 9.754308 5.780533 7.444099 40 H 4.914946 7.361413 7.989598 3.627758 5.629989 41 H 6.571683 4.511212 2.587102 2.247703 3.718823 42 H 8.877701 4.500904 2.596489 5.987610 6.031029 43 H 7.363106 2.555084 4.506526 5.765269 5.380769 44 H 4.130926 2.333217 6.146332 3.360538 2.075395 45 H 3.541957 3.867890 6.737317 2.709462 2.045838 46 H 4.208380 4.652216 5.516996 2.615870 5.169944 47 H 3.467278 4.384668 6.609510 3.938400 5.954716 48 H 4.613202 3.474721 4.914434 3.348124 5.237585 6 7 8 9 10 6 N 0.000000 7 N 2.261269 0.000000 8 N 4.473054 6.431806 0.000000 9 N 9.129023 11.227361 7.624319 0.000000 10 C 1.320052 1.359439 5.759422 9.917432 0.000000 11 C 2.203404 1.321500 5.649831 11.283795 2.088226 12 C 2.438194 3.602022 3.345538 9.962409 3.474989 13 C 3.300630 4.375952 2.955670 9.967498 4.273139 14 C 4.630498 5.868188 2.474340 10.036661 5.726781 15 C 5.748347 6.878635 3.182329 10.375257 6.761167 16 C 4.756924 6.436745 1.302942 8.885056 6.015795 17 C 6.083564 8.071569 2.305142 7.760254 7.401652 18 C 5.280690 7.384592 1.379647 6.862057 6.587726 19 C 8.206739 10.360987 6.482071 1.159857 9.080244 20 C 5.645358 7.872819 2.463317 5.387463 6.876142 21 C 6.530349 8.781433 3.726332 4.831199 7.723220 22 C 7.237783 9.493229 4.871038 3.508690 8.324910 23 C 7.161895 9.377286 5.079551 2.595291 8.154618 24 C 6.362358 8.529345 4.247551 3.509274 7.352798 25 C 5.553038 7.738132 2.868484 4.832031 6.673157 26 C 3.993381 4.275972 4.420671 11.308455 4.589995 27 C 4.333490 4.331873 5.187543 11.482226 4.665405 28 C 5.395316 4.861581 6.538604 12.796738 5.476395 29 C 6.089138 5.319166 7.208925 13.881740 6.153899 30 C 5.852953 5.269838 6.681992 13.747536 6.096685 31 C 4.873554 4.766872 5.351307 12.526167 5.363450 32 H 2.099286 2.151361 6.393370 9.637579 1.080834 33 H 3.231563 2.148724 6.123945 12.220121 3.147812 34 H 3.266228 5.015266 1.926457 8.129371 4.388877 35 H 5.106422 6.101163 3.316519 10.930774 6.141717 36 H 6.955289 8.969411 3.347914 7.718580 8.262519 37 H 6.895718 9.101096 4.065797 5.634862 8.113805 38 H 8.056240 10.295501 5.827865 3.491285 9.113401 39 H 6.623502 8.677539 4.887674 3.492279 7.491850 40 H 5.165247 7.235548 2.525467 5.645554 6.255878 41 H 4.126229 4.411346 4.937779 10.681239 4.472516 42 H 7.025183 6.025939 8.283635 14.884235 6.961598 43 H 6.651985 5.947221 7.440768 14.657249 6.870145 44 H 3.262607 3.968916 4.036992 10.875307 4.124931 45 H 2.522256 4.196028 2.737437 9.113656 3.755916 46 H 5.645070 6.909796 3.002252 9.651605 6.642927 47 H 6.656246 7.875406 3.486559 10.576298 7.732241 48 H 6.074773 6.861024 4.184852 11.331564 6.938883 11 12 13 14 15 11 C 0.000000 12 C 2.522711 0.000000 13 C 3.345921 1.553552 0.000000 14 C 4.760551 2.549293 1.563839 0.000000 15 C 5.839057 3.921332 2.560258 1.535515 0.000000 16 C 5.443004 2.968068 2.521229 1.506483 2.487518 17 C 7.220741 4.774899 4.810246 3.917155 4.684016 18 C 6.668130 4.355245 4.256252 3.668901 4.359722 19 C 10.329783 8.891906 8.889002 8.909410 9.277189 20 C 7.372107 5.318708 5.261224 4.931409 5.495164 21 C 8.340704 6.338590 6.491902 6.137552 6.787159 22 C 9.211513 7.410190 7.553963 7.334029 7.902599 23 C 9.214978 7.603620 7.587715 7.528131 7.942619 24 C 8.347894 6.779902 6.569748 6.589217 6.879318 25 C 7.383727 5.594687 5.322179 5.229837 5.568226 26 C 3.218240 2.512407 1.526223 2.538097 3.003513 27 C 3.605482 3.567735 2.533150 3.629261 3.682327 28 C 4.237184 4.702510 3.806447 4.778968 4.684993 29 C 4.539605 5.064355 4.351021 5.133805 5.126167 30 C 4.232630 4.383407 3.849078 4.427626 4.658861 31 C 3.575694 3.107895 2.563005 3.125090 3.625057 32 H 3.131872 4.461628 5.200944 6.636332 7.615702 33 H 1.080477 2.854964 3.538698 4.812989 5.838035 34 H 4.374206 2.655161 1.924541 2.488225 3.076065 35 H 4.872923 2.750097 2.166481 1.092113 2.154506 36 H 8.144725 5.732906 5.869269 4.953831 5.683932 37 H 8.578855 6.487869 6.781112 6.303483 7.067117 38 H 10.039178 8.262488 8.510337 8.263416 8.883007 39 H 8.601487 7.243179 6.914486 7.064478 7.216398 40 H 6.851302 5.129235 4.619286 4.608390 4.789553 41 H 3.912336 3.807794 2.725388 3.871166 3.833171 42 H 5.363097 6.108931 5.433875 6.185463 6.094038 43 H 4.887547 5.066477 4.698357 5.102192 5.371890 44 H 2.733878 1.090370 2.190333 2.807977 4.226882 45 H 3.309068 1.090315 2.180522 2.761872 4.198636 46 H 6.023113 4.220455 2.781715 2.169491 1.092033 47 H 6.795300 4.715421 3.510909 2.171548 1.092348 48 H 5.800381 4.242378 2.824843 2.173971 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431321 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734910 6.613655 5.702204 0.000000 20 C 3.596571 2.537512 1.474679 4.227606 0.000000 21 C 4.716943 3.034782 2.503550 3.719582 1.400245 22 C 5.972925 4.411631 3.775466 2.453542 2.420880 23 C 6.316455 5.202718 4.266777 1.435434 2.792172 24 C 5.538478 4.939333 3.764797 2.453798 2.421005 25 C 4.155860 3.756627 2.486852 3.720119 1.399859 26 C 3.866653 6.243156 5.748643 10.259149 6.749724 27 C 4.882235 7.240982 6.555118 10.498768 7.364301 28 C 6.137909 8.534838 7.909153 11.834641 8.745823 29 C 6.585744 8.991421 8.551435 12.880116 9.539433 30 C 5.874187 8.214104 7.955389 12.694382 9.080027 31 C 4.527783 6.848280 6.598258 11.451609 7.747417 32 H 6.811882 8.020899 7.118568 8.895644 7.198390 33 H 5.697812 7.609221 7.193426 11.234918 8.049683 34 H 2.453217 4.195523 3.175753 7.072233 3.772546 35 H 2.120050 4.267293 4.329111 9.790097 5.699089 36 H 3.489727 1.079778 2.208767 6.611350 2.940047 37 H 4.822901 2.753580 2.729223 4.584740 2.161130 38 H 6.859539 5.077142 4.648624 2.675342 3.403678 39 H 6.179925 5.875673 4.633382 2.675749 3.403975 40 H 3.778628 4.023005 2.686498 4.593617 2.150928 41 H 4.904152 7.143597 6.283681 9.740879 6.905805 42 H 7.650937 10.059232 9.629279 13.898778 10.611336 43 H 6.517767 8.773139 8.654881 13.586097 9.854593 44 H 3.356434 5.095790 4.951342 9.788181 6.059591 45 H 2.579436 3.930832 3.509017 8.030184 4.423397 46 H 2.771825 4.805899 4.202504 8.590613 5.102971 47 H 2.697424 4.501073 4.416720 9.468425 5.611682 48 H 3.440348 5.716495 5.412540 10.249779 6.538550 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399683 0.000000 24 C 2.789219 2.426687 1.399138 0.000000 25 C 2.414385 2.789153 2.407577 1.386120 0.000000 26 C 8.006012 9.042628 8.998352 7.905061 6.702833 27 C 8.679130 9.581450 9.338055 8.132269 7.057037 28 C 10.062328 10.964757 10.698586 9.472658 8.421833 29 C 10.818475 11.820591 11.681293 10.510829 9.378508 30 C 10.293882 11.396537 11.419825 10.343462 9.121523 31 C 8.937380 10.064466 10.147925 9.122190 7.867852 32 H 7.956578 8.390219 8.114549 7.365729 6.877409 33 H 9.046903 10.005243 10.067531 9.182701 8.135237 34 H 5.091915 5.978562 5.818531 4.709449 3.527071 35 H 6.793385 8.061485 8.385754 7.534714 6.162455 36 H 2.942621 4.261956 5.272368 5.281458 4.281276 37 H 1.084399 2.133404 3.385690 3.873382 3.401968 38 H 2.146857 1.083861 2.157562 3.408459 3.872989 39 H 3.873193 3.408568 2.157003 1.083981 2.147640 40 H 3.395675 3.872704 3.390758 2.142450 1.083568 41 H 8.239320 9.026712 8.651382 7.392857 6.419462 42 H 11.896478 12.887449 12.720148 11.530039 10.419643 43 H 11.021445 12.176272 12.282918 11.252896 9.998219 44 H 6.996930 8.149302 8.469685 7.717747 6.493545 45 H 5.341732 6.429233 6.724836 6.024448 4.851643 46 H 6.461709 7.448853 7.319228 6.159552 4.928078 47 H 6.817010 7.974566 8.117443 7.144952 5.828602 48 H 7.844167 8.946312 8.938170 7.824779 6.542693 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405792 1.385310 0.000000 29 C 2.825200 2.428898 1.384950 0.000000 30 C 2.443016 2.785971 2.380742 1.390395 0.000000 31 C 1.394883 2.378964 2.720507 2.394061 1.384308 32 H 5.560187 5.493302 6.270958 7.038409 7.091770 33 H 3.049436 3.542792 3.917584 3.899366 3.445897 34 H 3.196783 3.609136 4.993481 5.876983 5.634953 35 H 2.758430 4.040133 4.998672 5.055717 4.099487 36 H 7.296806 8.316174 9.604997 10.031212 9.209416 37 H 8.304647 9.118472 10.487288 11.129054 10.480133 38 H 10.013952 10.597586 11.981772 12.807475 12.337702 39 H 8.132158 8.174938 9.462282 10.593257 10.567509 40 H 5.898411 6.137824 7.480890 8.486465 8.320498 41 H 2.146023 1.081634 2.146004 3.402904 3.867499 42 H 3.908179 3.404863 2.147678 1.083161 2.162235 43 H 3.410117 3.868865 3.377283 2.162218 1.083387 44 H 2.752567 3.992774 4.928316 4.987564 4.058912 45 H 3.461357 4.469155 5.690071 6.121622 5.430945 46 H 3.332335 3.678361 4.770616 5.476074 5.248249 47 H 4.010188 4.743004 5.666742 5.989962 5.425537 48 H 2.668740 3.205879 3.956675 4.270922 3.875594 31 32 33 34 35 31 C 0.000000 32 H 6.400360 0.000000 33 H 2.983900 4.162690 0.000000 34 H 4.434796 5.024707 4.939210 0.000000 35 H 2.823840 7.125647 4.718186 3.491050 0.000000 36 H 7.845940 8.834929 8.538106 5.235742 5.212373 37 H 9.101473 8.414292 9.218611 5.622380 6.806268 38 H 10.990995 9.136666 10.837027 6.999278 8.928262 39 H 9.422700 7.413687 9.462826 4.996072 8.072221 40 H 7.124836 6.524536 7.562943 2.752536 5.623858 41 H 3.367016 5.155084 4.125620 3.169516 4.522621 42 H 3.386796 7.796904 4.661372 6.930392 6.063010 43 H 2.135593 7.884339 3.961972 6.556521 4.572178 44 H 2.821575 5.160967 2.696511 3.633605 2.562740 45 H 4.113820 4.605169 3.796830 2.539773 3.070256 46 H 4.258893 7.389668 6.179750 2.648067 3.061392 47 H 4.432693 8.586398 6.758176 3.889281 2.512539 48 H 3.076732 7.833486 5.640560 3.743076 2.474012 36 37 38 39 40 36 H 0.000000 37 H 2.336611 0.000000 38 H 4.726892 2.457398 0.000000 39 H 6.291818 4.957322 4.303438 0.000000 40 H 4.747456 4.298086 4.956548 2.472126 0.000000 41 H 8.219333 8.790169 10.065158 7.333038 5.455549 42 H 11.095140 12.212124 13.878839 11.571702 9.507898 43 H 9.719402 11.123996 13.085669 11.529339 9.238718 44 H 5.985896 7.000278 8.945507 8.242457 6.075980 45 H 4.836360 5.447365 7.241246 6.599030 4.561331 46 H 5.816762 6.899205 8.475800 6.380798 4.040719 47 H 5.393043 7.007444 8.908398 7.555957 5.157782 48 H 6.714312 8.125870 9.936816 8.085825 5.700265 41 42 43 44 45 41 H 0.000000 42 H 4.287887 0.000000 43 H 4.950477 2.518523 0.000000 44 H 4.475567 5.984511 4.538707 0.000000 45 H 4.538505 7.176786 6.087477 1.771952 0.000000 46 H 3.517985 6.435955 6.082682 4.762053 4.411265 47 H 4.911880 6.909424 6.005965 4.906985 4.852999 48 H 3.563909 5.172164 4.573783 4.424127 4.756226 46 47 48 46 H 0.000000 47 H 1.775971 0.000000 48 H 1.774626 1.771170 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319166 0.0729726 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4744105702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4319543201 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000056 0.000011 -0.000025 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2597 485. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001217 0.000002658 0.000000054 2 9 0.000000268 0.000001280 0.000000851 3 9 -0.000002848 0.000000072 0.000000057 4 8 -0.000003491 -0.000002190 0.000003946 5 7 0.000003121 0.000002997 0.000000016 6 7 0.000000971 0.000000496 0.000000751 7 7 0.000000318 -0.000001042 0.000001331 8 7 0.000001028 0.000000235 0.000001284 9 7 -0.000003363 -0.000001318 -0.000004738 10 6 0.000003886 -0.000005138 -0.000001594 11 6 0.000002932 0.000000852 -0.000000784 12 6 -0.000001395 -0.000002350 0.000000856 13 6 0.000000989 0.000000724 -0.000002385 14 6 -0.000001692 -0.000001326 0.000003349 15 6 0.000001598 0.000001934 -0.000000050 16 6 -0.000000893 0.000004863 -0.000000358 17 6 0.000001309 0.000000501 0.000000236 18 6 -0.000000046 0.000000227 0.000000707 19 6 0.000007913 -0.000006458 0.000005163 20 6 0.000000595 -0.000001999 -0.000000319 21 6 0.000001202 0.000000608 -0.000000263 22 6 -0.000001556 -0.000001142 -0.000001611 23 6 -0.000002659 -0.000000194 -0.000003685 24 6 0.000000210 -0.000000701 -0.000002209 25 6 -0.000003713 -0.000002243 -0.000000527 26 6 -0.000003239 -0.000000090 0.000000976 27 6 -0.000001112 -0.000000361 0.000000774 28 6 0.000001010 -0.000000490 -0.000000925 29 6 -0.000000999 0.000000590 0.000000131 30 6 -0.000000948 0.000001287 0.000001666 31 6 0.000001883 0.000001460 0.000002614 32 1 0.000002475 -0.000001866 -0.000001056 33 1 0.000000789 -0.000000210 0.000000216 34 1 0.000001546 0.000000716 -0.000003831 35 1 -0.000001252 0.000002603 0.000000805 36 1 0.000000302 0.000001797 0.000000625 37 1 0.000000191 0.000000527 0.000000206 38 1 0.000000879 -0.000001091 0.000000389 39 1 -0.000000574 -0.000002367 -0.000001853 40 1 -0.000000578 -0.000000045 -0.000001104 41 1 -0.000000833 -0.000000556 -0.000001308 42 1 -0.000001374 0.000000903 0.000000183 43 1 0.000000322 0.000001941 0.000000362 44 1 0.000002588 0.000002780 -0.000000539 45 1 0.000001430 -0.000001706 0.000001096 46 1 -0.000003414 0.000000664 -0.000000387 47 1 -0.000002737 0.000001387 0.000000930 48 1 -0.000002256 0.000000779 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007913 RMS 0.000001988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006531 RMS 0.000000974 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 DE= 7.07D-10 DEPred=-2.36D-11 R=-3.00D+01 Trust test=-3.00D+01 RLast= 2.79D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00000 0.00052 0.00113 0.00250 0.00373 Eigenvalues --- 0.00482 0.00721 0.00850 0.01179 0.01402 Eigenvalues --- 0.01615 0.01718 0.01846 0.01906 0.02026 Eigenvalues --- 0.02062 0.02109 0.02150 0.02175 0.02197 Eigenvalues --- 0.02201 0.02206 0.02223 0.02241 0.02246 Eigenvalues --- 0.02262 0.02267 0.02296 0.02305 0.02333 Eigenvalues --- 0.02510 0.02722 0.02951 0.03429 0.04163 Eigenvalues --- 0.04364 0.04772 0.04818 0.05154 0.05395 Eigenvalues --- 0.05508 0.05687 0.06261 0.06503 0.06566 Eigenvalues --- 0.06999 0.08386 0.08439 0.09454 0.10411 Eigenvalues --- 0.12290 0.14188 0.14686 0.15292 0.15593 Eigenvalues --- 0.15916 0.15981 0.15997 0.16001 0.16009 Eigenvalues --- 0.16025 0.16059 0.16101 0.16291 0.17839 Eigenvalues --- 0.18543 0.18907 0.19283 0.20905 0.21317 Eigenvalues --- 0.22068 0.22563 0.22830 0.23019 0.23814 Eigenvalues --- 0.24048 0.24252 0.24540 0.24559 0.24873 Eigenvalues --- 0.25032 0.25472 0.25819 0.26113 0.26589 Eigenvalues --- 0.27200 0.28329 0.29402 0.30100 0.30779 Eigenvalues --- 0.32440 0.32719 0.33530 0.34461 0.34531 Eigenvalues --- 0.34705 0.34817 0.35044 0.35104 0.35220 Eigenvalues --- 0.35385 0.35496 0.35502 0.35566 0.35594 Eigenvalues --- 0.35663 0.35894 0.36069 0.36479 0.36741 Eigenvalues --- 0.37330 0.39901 0.40235 0.40763 0.41736 Eigenvalues --- 0.42677 0.43276 0.44204 0.44504 0.45922 Eigenvalues --- 0.46635 0.46753 0.47117 0.47158 0.47834 Eigenvalues --- 0.48114 0.48541 0.49479 0.51078 0.52390 Eigenvalues --- 0.52827 0.53043 0.54242 0.55402 0.59722 Eigenvalues --- 0.63133 0.66981 1.27318 Eigenvalue 1 is 2.54D-09 Eigenvector: D76 D75 D74 D73 D13 1 0.33646 0.30530 0.30222 0.27105 0.26066 D12 D18 D19 D9 D17 1 0.24381 -0.22314 -0.21753 -0.20128 -0.19634 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-4.65455716D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01954 0.22697 0.32818 -0.05397 0.47928 Iteration 1 RMS(Cart)= 0.00012468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27543 0.00000 -0.00001 -0.00001 -0.00002 3.27541 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 -0.00001 -0.00001 2.54142 R5 2.65403 0.00000 0.00000 -0.00001 -0.00001 2.65402 R6 1.84109 0.00000 -0.00001 0.00000 -0.00001 1.84108 R7 2.55558 0.00000 0.00000 -0.00001 -0.00001 2.55557 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73564 0.00000 0.00001 0.00000 0.00001 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46220 0.00000 0.00000 0.00000 0.00001 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00001 0.00000 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88414 0.00000 -0.00001 0.00000 -0.00002 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84684 0.00000 -0.00001 0.00000 -0.00001 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00001 0.00002 0.00000 0.00002 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 -0.00001 2.64534 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 -0.00001 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86066 0.00000 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-0.02215 0.00000 -0.00002 -0.00001 -0.00003 -0.02218 D106 3.10869 0.00000 0.00000 -0.00001 0.00000 3.10869 D107 -3.13279 0.00000 0.00000 -0.00001 -0.00002 -3.13281 D108 -0.00195 0.00000 0.00001 -0.00001 0.00001 -0.00194 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 -0.00001 -0.00043 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13720 0.00000 -0.00001 0.00000 -0.00001 -3.13721 D113 -3.14044 0.00000 0.00001 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00001 0.00000 0.00001 0.00061 D115 -0.00084 0.00000 0.00001 0.00000 0.00001 -0.00083 D116 3.14020 0.00000 0.00001 0.00000 0.00001 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13176 0.00000 0.00001 0.00001 0.00002 3.13178 D122 0.00073 0.00000 -0.00001 0.00000 -0.00001 0.00072 D123 -0.00874 0.00000 0.00001 0.00001 0.00001 -0.00872 D124 -3.13977 0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000773 0.000006 NO RMS Displacement 0.000125 0.000004 NO Predicted change in Energy=-8.018593D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992916 7.927612 6.677143 2 9 0 -2.007160 10.812331 2.835726 3 9 0 2.411797 9.469644 -0.000290 4 8 0 1.072966 8.393418 4.471005 5 7 0 1.117323 11.169516 5.084526 6 7 0 2.151601 10.906371 5.915115 7 7 0 2.700011 12.550427 4.462650 8 7 0 -0.511383 7.358156 6.486170 9 7 0 3.789825 4.282151 11.978713 10 6 0 3.071526 11.759001 5.503658 11 6 0 1.464465 12.144971 4.227304 12 6 0 -0.104882 10.396087 5.145264 13 6 0 -0.064511 9.168996 4.193341 14 6 0 -1.365204 8.319382 4.372079 15 6 0 -1.373710 7.104184 3.433448 16 6 0 -1.499375 7.859243 5.800275 17 6 0 -2.209272 7.235615 8.040461 18 6 0 -0.890946 7.007089 7.765274 19 6 0 2.997898 4.744469 11.268517 20 6 0 0.109697 6.429025 8.681372 21 6 0 -0.108395 6.398525 10.064191 22 6 0 0.832837 5.843743 10.916359 23 6 0 2.017554 5.316341 10.389663 24 6 0 2.251333 5.349080 9.010584 25 6 0 1.300642 5.902690 8.167352 26 6 0 0.062347 9.652415 2.751278 27 6 0 1.187845 9.325539 1.997001 28 6 0 1.313072 9.799826 0.701449 29 6 0 0.352714 10.600436 0.105777 30 6 0 -0.775802 10.932700 0.846892 31 6 0 -0.899412 10.457794 2.141301 32 1 0 4.042490 11.816299 5.974984 33 1 0 0.795236 12.524299 3.468571 34 1 0 0.904865 7.946667 5.320318 35 1 0 -2.219822 8.956953 4.135759 36 1 0 -2.757787 7.021988 8.945676 37 1 0 -1.011590 6.825639 10.485778 38 1 0 0.658253 5.825606 11.985915 39 1 0 3.170084 4.940628 8.605519 40 1 0 1.475478 5.924363 7.098201 41 1 0 1.961191 8.705532 2.429971 42 1 0 0.485189 10.954025 -0.909439 43 1 0 -1.559155 11.555986 0.432648 44 1 0 -0.946152 11.045179 4.900613 45 1 0 -0.210363 10.061357 6.177552 46 1 0 -0.494490 6.482333 3.614566 47 1 0 -2.270279 6.502764 3.599846 48 1 0 -1.364997 7.426611 2.389881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904060 0.000000 3 F 8.727938 5.419684 0.000000 4 O 4.649238 4.244108 4.789907 0.000000 5 N 5.471785 3.866145 5.515486 2.843430 0.000000 6 N 5.993308 5.175594 6.092938 3.092546 1.352351 7 N 7.660536 5.274971 5.430665 4.464087 2.190559 8 N 2.553185 5.243512 7.421424 2.764564 4.375357 9 N 9.348882 12.642883 13.126521 8.980507 10.104844 10 C 7.268704 5.814387 5.997486 4.048181 2.083764 11 C 6.607274 3.970466 5.091892 3.779790 1.344191 12 C 4.096432 3.020909 5.802474 2.419222 1.447642 13 C 4.035574 2.884018 4.879450 1.404447 2.488579 14 C 2.848904 2.997880 5.891218 2.441298 3.846268 15 C 3.717717 3.809054 5.631698 2.953789 5.045615 16 C 1.733273 4.215107 7.178943 2.944357 4.279873 17 C 1.718020 6.318466 9.539331 4.985439 5.939643 18 C 2.539619 6.326630 8.790693 4.078120 5.342785 19 C 8.191640 11.531762 12.233430 7.951501 9.113700 20 C 3.986089 7.606973 9.482419 4.744882 6.035301 21 C 4.704324 8.679730 10.820209 6.054662 7.004413 22 C 6.078638 9.901974 11.610921 6.935495 7.902851 23 C 6.760647 10.171834 11.196271 6.737296 7.950757 24 C 6.292528 9.279588 9.909623 5.591450 7.111777 25 C 4.975507 7.966955 8.981548 4.463019 6.105479 26 C 5.265168 2.373899 3.622768 2.358789 2.976343 27 C 6.429362 3.622440 2.346912 2.646270 3.596948 28 C 7.599713 4.074831 1.344862 4.030533 4.596275 29 C 7.843474 3.614765 2.351545 4.944179 5.069164 30 C 6.923725 2.342262 3.608191 4.795841 4.647316 31 C 5.599861 1.354632 4.065336 3.685030 3.638179 32 H 8.069191 6.889206 6.623431 4.774530 3.125355 33 H 6.765690 3.344361 4.896650 4.259834 2.133187 34 H 4.127231 4.781749 5.735780 0.974257 3.238440 35 H 2.848833 2.275465 6.230702 3.357442 4.114867 36 H 2.453912 7.229221 10.618189 6.047989 6.864906 37 H 4.432347 8.683789 11.343190 6.555974 7.250866 38 H 6.777353 10.756292 12.650021 7.952327 8.740554 39 H 7.115004 9.724776 9.754329 5.780473 7.443807 40 H 4.914961 7.361365 7.989636 3.627727 5.629812 41 H 6.571666 4.511213 2.587099 2.247705 3.718870 42 H 8.877647 4.500904 2.596490 5.987602 6.031057 43 H 7.363049 2.555095 4.506520 5.765260 5.380786 44 H 4.130923 2.333177 6.146298 3.360541 2.075382 45 H 3.541900 3.867848 6.737328 2.709475 2.045843 46 H 4.208365 4.652274 5.517039 2.615846 5.169952 47 H 3.467298 4.384687 6.609477 3.938372 5.954720 48 H 4.613214 3.474802 4.914374 3.348053 5.237591 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472964 6.431746 0.000000 9 N 9.128597 11.226900 7.624318 0.000000 10 C 1.320052 1.359439 5.759340 9.916934 0.000000 11 C 2.203404 1.321498 5.649783 11.283420 2.088228 12 C 2.438191 3.602023 3.345489 9.962177 3.474989 13 C 3.300625 4.375978 2.955656 9.967405 4.273147 14 C 4.630484 5.868212 2.474338 10.036654 5.726781 15 C 5.748313 6.878664 3.182329 10.375331 6.761155 16 C 4.756869 6.436714 1.302946 8.885061 6.015749 17 C 6.083482 8.071494 2.305139 7.760280 7.401569 18 C 5.280585 7.384504 1.379646 6.862068 6.587622 19 C 8.206350 10.360577 6.482072 1.159855 9.079796 20 C 5.645190 7.872668 2.463318 5.387473 6.875968 21 C 6.530167 8.781247 3.726329 4.831206 7.723021 22 C 7.237526 9.492961 4.871032 3.508695 8.324622 23 C 7.161563 9.376952 5.079546 2.595298 8.154249 24 C 6.362024 8.529033 4.247546 3.509286 7.352437 25 C 5.552795 7.737924 2.868482 4.832044 6.672907 26 C 3.993400 4.276042 4.420657 11.308376 4.590039 27 C 4.333528 4.331970 5.187544 11.482187 4.665472 28 C 5.395358 4.861692 6.538608 12.796708 5.476472 29 C 6.089170 5.319267 7.208915 13.881680 6.153968 30 C 5.852970 5.269916 6.681971 13.747442 6.096734 31 C 4.873558 4.766930 5.351282 12.526060 5.363481 32 H 2.099289 2.151360 6.393286 9.637011 1.080834 33 H 3.231562 2.148730 6.123903 12.219782 3.147817 34 H 3.266187 5.015252 1.926477 8.129323 4.388841 35 H 5.106434 6.101202 3.316527 10.930762 6.141741 36 H 6.955201 8.969321 3.347912 7.718629 8.262425 37 H 6.895586 9.100948 4.065790 5.634870 8.113656 38 H 8.055983 10.295218 5.827859 3.491282 9.113107 39 H 6.623116 8.677176 4.887666 3.492292 7.491427 40 H 5.165001 7.235353 2.525463 5.645569 6.255632 41 H 4.126278 4.411446 4.937792 10.681230 4.472591 42 H 7.025221 6.026050 8.283626 14.884185 6.961676 43 H 6.652003 5.947295 7.440748 14.657144 6.870193 44 H 3.262599 3.968890 4.036973 10.875087 4.124917 45 H 2.522260 4.196027 2.737362 9.113407 3.755919 46 H 5.645036 6.909837 3.002243 9.651689 6.642919 47 H 6.656218 7.875432 3.486586 10.576455 7.732232 48 H 6.074739 6.861061 4.184846 11.331616 6.938872 11 12 13 14 15 11 C 0.000000 12 C 2.522716 0.000000 13 C 3.345945 1.553557 0.000000 14 C 4.760579 2.549299 1.563839 0.000000 15 C 5.839090 3.921334 2.560251 1.535515 0.000000 16 C 5.442982 2.968034 2.521215 1.506478 2.487524 17 C 7.220685 4.774851 4.810228 3.917146 4.684016 18 C 6.668060 4.355187 4.256236 3.668897 4.359725 19 C 10.329450 8.891696 8.888920 8.909406 9.277258 20 C 7.371984 5.318616 5.261198 4.931408 5.495183 21 C 8.340550 6.338482 6.491865 6.137540 6.787174 22 C 9.211291 7.410040 7.553907 7.334015 7.902627 23 C 9.214703 7.603438 7.587645 7.528122 7.942668 24 C 8.347637 6.779729 6.569681 6.589215 6.879372 25 C 7.383555 5.594563 5.322139 5.229840 5.568266 26 C 3.218295 2.512406 1.526215 2.538084 3.003514 27 C 3.605546 3.567741 2.533142 3.629243 3.682304 28 C 4.237250 4.702512 3.806441 4.778954 4.684987 29 C 4.539665 5.064344 4.351009 5.133788 5.126179 30 C 4.232680 4.383388 3.849066 4.427614 4.658895 31 C 3.575736 3.107874 2.562993 3.125082 3.625094 32 H 3.131872 4.461629 5.200954 6.636330 7.615684 33 H 1.080478 2.854960 3.538717 4.813019 5.838082 34 H 4.374196 2.655163 1.924540 2.488230 3.076030 35 H 4.872967 2.750123 2.166482 1.092116 2.154507 36 H 8.144655 5.732851 5.869248 4.953818 5.683932 37 H 8.578732 6.487781 6.781080 6.303462 7.067112 38 H 10.038943 8.262334 8.510279 8.263400 8.883035 39 H 8.601189 7.242983 6.914406 7.064477 7.216464 40 H 6.851141 5.129114 4.619245 4.608398 4.789600 41 H 3.912401 3.807814 2.725388 3.871149 3.833125 42 H 5.363158 6.108921 5.433863 6.185445 6.094051 43 H 4.887596 5.066461 4.698350 5.102189 5.371940 44 H 2.733854 1.090371 2.190340 2.808010 4.226916 45 H 3.309073 1.090316 2.180522 2.761859 4.198613 46 H 6.023157 4.220462 2.781730 2.169497 1.092030 47 H 6.795330 4.715424 3.510903 2.171545 1.092351 48 H 5.800422 4.242383 2.824825 2.173971 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431316 0.000000 18 C 2.226561 1.365992 0.000000 19 C 7.734918 6.613681 5.702217 0.000000 20 C 3.596576 2.537513 1.474680 4.227618 0.000000 21 C 4.716938 3.034780 2.503549 3.719591 1.400244 22 C 5.972920 4.411635 3.775466 2.453550 2.420879 23 C 6.316457 5.202732 4.266781 1.435443 2.792175 24 C 5.538484 4.939347 3.764799 2.453809 2.421005 25 C 4.155869 3.756632 2.486850 3.720132 1.399855 26 C 3.866630 6.243127 5.748624 10.259082 6.749703 27 C 4.882220 7.240966 6.555117 10.498738 7.364306 28 C 6.137895 8.534822 7.909153 11.834619 8.745832 29 C 6.585718 8.991385 8.551417 12.880066 9.539421 30 C 5.874155 8.214055 7.955356 12.694301 9.079992 31 C 4.527750 6.848231 6.598221 11.451515 7.747375 32 H 6.811834 8.020810 7.118457 8.895136 7.198202 33 H 5.697792 7.609167 7.193363 11.234617 8.049572 34 H 2.453238 4.195548 3.175777 7.072194 3.772560 35 H 2.120053 4.267296 4.329118 9.790090 5.699094 36 H 3.489720 1.079778 2.208770 6.611399 2.940056 37 H 4.822884 2.753562 2.729216 4.584751 2.161127 38 H 6.859531 5.077148 4.648626 2.675342 3.403679 39 H 6.179932 5.875690 4.633384 2.675759 3.403975 40 H 3.778641 4.023012 2.686494 4.593631 2.150923 41 H 4.904148 7.143600 6.283698 9.740877 6.905833 42 H 7.650911 10.059195 9.629263 13.898738 10.611327 43 H 6.517738 8.773088 8.654847 13.586006 9.854554 44 H 3.356432 5.095773 4.951313 9.787987 6.059524 45 H 2.579379 3.930761 3.508932 8.029954 4.423277 46 H 2.771823 4.805877 4.202490 8.590687 5.102980 47 H 2.697447 4.501095 4.416752 9.468570 5.611741 48 H 3.440352 5.716497 5.412539 10.249826 6.538560 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399684 0.000000 24 C 2.789218 2.426686 1.399137 0.000000 25 C 2.414381 2.789150 2.407579 1.386123 0.000000 26 C 8.005976 9.042576 8.998294 7.905014 6.702811 27 C 8.679124 9.581434 9.338033 8.132255 7.057043 28 C 10.062324 10.964744 10.698571 9.472655 8.421849 29 C 10.818442 11.820547 11.681253 10.510807 9.378506 30 C 10.293822 11.396463 11.419755 10.343414 9.121499 31 C 8.937313 10.064383 10.147843 9.122127 7.867815 32 H 7.956364 8.389903 8.114136 7.365326 6.877135 33 H 9.046759 10.005038 10.067285 9.182477 8.135089 34 H 5.091932 5.978558 5.818501 4.709405 3.527050 35 H 6.793378 8.061473 8.385746 7.534712 6.162462 36 H 2.942628 4.261975 5.272401 5.281488 4.281292 37 H 1.084400 2.133408 3.385695 3.873382 3.401963 38 H 2.146859 1.083862 2.157561 3.408457 3.872987 39 H 3.873192 3.408566 2.157002 1.083981 2.147643 40 H 3.395671 3.872702 3.390761 2.142453 1.083569 41 H 8.239344 9.026727 8.651387 7.392862 6.419485 42 H 11.896448 12.887410 12.720115 11.530027 10.419649 43 H 11.021376 12.176187 12.282840 11.252843 9.998192 44 H 6.996840 8.149168 8.469522 7.717597 6.493448 45 H 5.341600 6.429060 6.724631 6.024248 4.851489 46 H 6.461715 7.448878 7.319279 6.159611 4.928118 47 H 6.817065 7.974648 8.117557 7.145072 5.828694 48 H 7.844173 8.946328 8.938200 7.824812 6.542717 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405794 1.385311 0.000000 29 C 2.825196 2.428896 1.384951 0.000000 30 C 2.443012 2.785970 2.380746 1.390395 0.000000 31 C 1.394880 2.378964 2.720512 2.394060 1.384308 32 H 5.560234 5.493380 6.271049 7.038490 7.091826 33 H 3.049484 3.542841 3.917636 3.899417 3.445946 34 H 3.196776 3.609127 4.993474 5.876972 5.634942 35 H 2.758396 4.040091 4.998626 5.055663 4.099441 36 H 7.296771 8.316156 9.604976 10.031168 9.209356 37 H 8.304607 9.118462 10.487276 11.129009 10.480061 38 H 10.013894 10.597565 11.981752 12.807420 12.337615 39 H 8.132103 8.174914 9.462274 10.593234 10.567461 40 H 5.898394 6.137831 7.480911 8.486475 8.320491 41 H 2.146027 1.081635 2.146002 3.402901 3.867498 42 H 3.908175 3.404862 2.147679 1.083162 2.162233 43 H 3.410117 3.868864 3.377283 2.162213 1.083387 44 H 2.752544 3.992751 4.928283 4.987514 4.058857 45 H 3.461352 4.469163 5.690076 6.121611 5.430920 46 H 3.332380 3.678395 4.770670 5.476142 5.248326 47 H 4.010176 4.742973 5.666721 5.989952 5.425545 48 H 2.668730 3.205821 3.956640 4.270928 3.875645 31 32 33 34 35 31 C 0.000000 32 H 6.400395 0.000000 33 H 2.983944 4.162694 0.000000 34 H 4.434786 5.024672 4.939200 0.000000 35 H 2.823804 7.125669 4.718227 3.491064 0.000000 36 H 7.845881 8.834828 8.538037 5.235769 5.212370 37 H 9.101398 8.414135 9.218489 5.622409 6.806252 38 H 10.990901 9.136342 10.836807 6.999278 8.928247 39 H 9.422635 7.413208 9.462568 4.996002 8.072219 40 H 7.124813 6.524268 7.562810 2.752486 5.623870 41 H 3.367017 5.155171 4.125665 3.169512 4.522587 42 H 3.386795 7.796998 4.661423 6.930383 6.062954 43 H 2.135598 7.884394 3.962022 6.556516 4.572142 44 H 2.821526 5.160954 2.696474 3.633620 2.562796 45 H 4.113791 4.605173 3.796827 2.539783 3.070269 46 H 4.258963 7.389651 6.179811 2.648029 3.061398 47 H 4.432707 8.586383 6.758217 3.889270 2.512527 48 H 3.076789 7.833469 5.640620 3.743019 2.474018 36 37 38 39 40 36 H 0.000000 37 H 2.336594 0.000000 38 H 4.726913 2.457407 0.000000 39 H 6.291854 4.957322 4.303436 0.000000 40 H 4.747471 4.298079 4.956546 2.472131 0.000000 41 H 8.219336 8.790191 10.065172 7.333030 5.455565 42 H 11.095094 12.212080 13.878789 11.571691 9.507916 43 H 9.719337 11.123913 13.085569 11.529288 9.238711 44 H 5.985869 7.000205 8.945365 8.242286 6.075890 45 H 4.836283 5.447260 7.241074 6.598811 4.561181 46 H 5.816741 6.899189 8.475823 6.380875 4.040770 47 H 5.393066 7.007469 8.908479 7.556096 5.157881 48 H 6.714316 8.125861 9.936832 8.085866 5.700292 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475562 5.984459 4.538657 0.000000 45 H 4.538532 7.176775 6.087453 1.771967 0.000000 46 H 3.517989 6.436026 6.082769 4.762088 4.411240 47 H 4.911835 6.909412 6.005988 4.907019 4.852979 48 H 3.563814 5.172171 4.573860 4.424165 4.756209 46 47 48 46 H 0.000000 47 H 1.775968 0.000000 48 H 1.774626 1.771170 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319158 0.0729744 0.0655468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4813828880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4389266680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000059 -0.000029 0.000052 Rot= 1.000000 0.000002 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3521 3342. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2908 1512. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000760 0.000001293 0.000001751 2 9 0.000001018 0.000002288 0.000000393 3 9 -0.000000014 -0.000000986 -0.000001706 4 8 0.000002173 -0.000001933 0.000001810 5 7 0.000002119 -0.000000179 -0.000002459 6 7 0.000002828 0.000000454 0.000001733 7 7 0.000003731 -0.000002873 -0.000002086 8 7 -0.000000740 0.000001758 -0.000001379 9 7 -0.000000232 -0.000002919 -0.000002123 10 6 0.000002243 -0.000002200 0.000000133 11 6 -0.000001178 0.000000254 0.000002383 12 6 0.000000532 -0.000001801 -0.000000933 13 6 -0.000002592 0.000002205 -0.000000261 14 6 -0.000000683 0.000001496 0.000001257 15 6 -0.000002858 0.000001280 0.000000401 16 6 0.000002386 0.000000186 0.000001591 17 6 -0.000000410 0.000001991 0.000000931 18 6 -0.000000748 0.000000144 0.000000703 19 6 0.000000131 -0.000002947 -0.000001659 20 6 -0.000000613 -0.000000114 -0.000000412 21 6 0.000000020 0.000000145 0.000000592 22 6 -0.000000397 -0.000000710 -0.000000206 23 6 -0.000000311 -0.000001626 -0.000001048 24 6 -0.000000567 -0.000001458 -0.000002718 25 6 0.000001029 -0.000001634 -0.000000874 26 6 0.000000493 0.000001184 0.000000224 27 6 0.000000385 -0.000000034 -0.000001024 28 6 -0.000003711 0.000000465 0.000001830 29 6 -0.000000632 0.000001126 -0.000000365 30 6 0.000000086 0.000001271 0.000000199 31 6 -0.000001268 0.000001217 0.000000617 32 1 0.000002564 -0.000002433 -0.000001092 33 1 0.000001972 0.000000594 0.000000788 34 1 -0.000000204 0.000000069 -0.000000474 35 1 -0.000000294 0.000001135 0.000001982 36 1 0.000000559 0.000001392 0.000001322 37 1 0.000001009 -0.000000102 0.000000597 38 1 0.000000441 -0.000001027 -0.000000335 39 1 -0.000000855 -0.000002446 -0.000002074 40 1 -0.000000647 -0.000001177 -0.000000841 41 1 -0.000001310 -0.000000271 -0.000000736 42 1 -0.000001223 0.000000860 0.000000514 43 1 -0.000000208 0.000001928 0.000001123 44 1 0.000001330 0.000000508 0.000001042 45 1 0.000001123 0.000000224 0.000000048 46 1 -0.000001873 0.000000630 0.000000059 47 1 -0.000001804 0.000001933 0.000000578 48 1 -0.000002041 0.000000840 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003731 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003366 RMS 0.000000625 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 DE= -3.47D-10 DEPred=-8.02D-10 R= 4.33D-01 Trust test= 4.33D-01 RLast= 2.97D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00000 0.00055 0.00155 0.00368 0.00428 Eigenvalues --- 0.00730 0.00835 0.00995 0.01301 0.01554 Eigenvalues --- 0.01604 0.01762 0.01850 0.01952 0.02038 Eigenvalues --- 0.02085 0.02111 0.02155 0.02164 0.02194 Eigenvalues --- 0.02204 0.02220 0.02225 0.02243 0.02249 Eigenvalues --- 0.02257 0.02276 0.02291 0.02316 0.02413 Eigenvalues --- 0.02519 0.02918 0.03017 0.03511 0.04002 Eigenvalues --- 0.04353 0.04841 0.04918 0.05087 0.05444 Eigenvalues --- 0.05577 0.05835 0.06521 0.06522 0.06652 Eigenvalues --- 0.07581 0.08351 0.08477 0.09401 0.11008 Eigenvalues --- 0.12949 0.13999 0.15006 0.15221 0.15692 Eigenvalues --- 0.15916 0.15967 0.15997 0.15998 0.16009 Eigenvalues --- 0.16015 0.16033 0.16100 0.16389 0.17862 Eigenvalues --- 0.18426 0.18839 0.19299 0.20664 0.21570 Eigenvalues --- 0.22142 0.22326 0.22914 0.23034 0.23271 Eigenvalues --- 0.24004 0.24379 0.24494 0.24562 0.24916 Eigenvalues --- 0.25028 0.25584 0.25727 0.26025 0.26770 Eigenvalues --- 0.27718 0.28889 0.29454 0.30302 0.30776 Eigenvalues --- 0.32229 0.33022 0.33869 0.34353 0.34527 Eigenvalues --- 0.34703 0.34743 0.35011 0.35063 0.35305 Eigenvalues --- 0.35455 0.35509 0.35544 0.35576 0.35606 Eigenvalues --- 0.35710 0.35936 0.36083 0.36568 0.37082 Eigenvalues --- 0.38714 0.39926 0.40083 0.40924 0.41648 Eigenvalues --- 0.42727 0.43144 0.43717 0.44468 0.45568 Eigenvalues --- 0.45933 0.46756 0.47123 0.47279 0.47813 Eigenvalues --- 0.48128 0.48296 0.49658 0.51160 0.52353 Eigenvalues --- 0.52760 0.53081 0.54187 0.55568 0.59889 Eigenvalues --- 0.63252 0.66811 1.27149 Eigenvalue 1 is 1.44D-10 Eigenvector: D18 D19 D17 D76 D15 1 0.28955 0.28691 0.24101 -0.20542 0.20128 D16 D30 D32 D36 D38 1 0.19864 0.17366 0.16819 0.16705 0.16159 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-2.16850520D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.06778 0.03868 0.53600 0.64166 -0.28411 Iteration 1 RMS(Cart)= 0.00004558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27541 0.00000 0.00001 0.00000 0.00001 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54142 0.00000 0.00001 0.00000 0.00001 2.54143 R5 2.65402 0.00000 0.00001 0.00000 0.00001 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55557 0.00000 0.00001 0.00000 0.00001 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 -0.00001 2.46220 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00001 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 0.00000 0.00001 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14436 0.00000 0.00000 0.00000 0.00001 2.14437 A14 2.20986 0.00000 0.00000 0.00000 -0.00001 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86024 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 -0.00001 -0.00001 1.93132 A19 1.91788 0.00000 0.00000 0.00001 0.00000 1.91788 A20 1.89710 0.00000 0.00000 0.00000 -0.00001 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91503 0.00000 -0.00001 0.00000 -0.00001 1.91502 A25 1.90808 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92752 0.00000 0.00001 0.00000 0.00001 1.92753 A27 1.94410 0.00000 0.00001 -0.00001 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00000 0.00001 0.00001 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88995 0.00000 -0.00001 0.00000 -0.00001 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92876 0.00000 0.00001 0.00000 0.00001 1.92877 A36 1.89868 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 -0.00001 0.00000 -0.00001 2.14636 A41 2.15196 0.00000 0.00001 0.00000 0.00000 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10974 0.00000 0.00000 0.00000 0.00001 2.10975 A44 2.24728 0.00000 0.00000 0.00000 -0.00001 2.24727 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07938 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00001 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09288 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09845 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09959 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09158 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00001 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10252 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08326 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 A85 3.14191 0.00000 0.00000 0.00000 0.00000 3.14191 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12763 0.00000 0.00000 -0.00001 -0.00001 3.12762 D3 0.00808 0.00000 -0.00001 0.00000 -0.00001 0.00807 D4 -3.11308 0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.26407 0.00000 -0.00002 0.00000 -0.00002 1.26405 D6 -0.84941 0.00000 0.00000 -0.00001 -0.00001 -0.84942 D7 -2.95041 0.00000 -0.00001 -0.00001 -0.00002 -2.95043 D8 0.00511 0.00000 -0.00002 0.00000 -0.00002 0.00509 D9 3.08669 0.00000 -0.00004 0.00000 -0.00004 3.08664 D10 -0.00613 0.00000 0.00002 0.00000 0.00002 -0.00611 D11 -3.14021 0.00000 0.00002 0.00000 0.00002 -3.14020 D12 -3.08134 0.00000 0.00005 0.00000 0.00005 -3.08129 D13 0.06776 0.00000 0.00004 0.00000 0.00004 0.06781 D14 -1.58290 0.00000 0.00003 0.00000 0.00003 -1.58287 D15 2.55866 0.00000 0.00003 0.00001 0.00003 2.55869 D16 0.51494 0.00000 0.00003 0.00001 0.00004 0.51497 D17 1.48568 0.00000 0.00000 0.00000 0.00000 1.48568 D18 -0.65595 0.00000 0.00000 0.00000 0.00000 -0.65595 D19 -2.69967 0.00000 0.00000 0.00001 0.00000 -2.69967 D20 -0.00263 0.00000 0.00000 0.00000 0.00001 -0.00262 D21 3.13199 0.00000 0.00001 0.00000 0.00001 3.13200 D22 -0.00087 0.00000 0.00001 -0.00001 0.00000 -0.00087 D23 -3.13536 0.00000 0.00001 0.00000 0.00000 -3.13535 D24 0.00416 0.00000 -0.00002 0.00001 -0.00001 0.00414 D25 3.13789 0.00000 -0.00001 0.00000 -0.00001 3.13788 D26 -0.00852 0.00000 0.00001 0.00000 0.00000 -0.00852 D27 -3.13586 0.00000 0.00001 0.00001 0.00002 -3.13584 D28 0.01516 0.00000 -0.00001 0.00000 -0.00001 0.01515 D29 -3.13628 0.00000 -0.00003 0.00000 -0.00002 -3.13631 D30 0.95245 0.00000 0.00000 -0.00002 -0.00002 0.95243 D31 3.07461 0.00000 -0.00001 -0.00002 -0.00003 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2.04343 0.00000 -0.00002 0.00000 -0.00002 2.04341 D51 -1.06625 0.00000 -0.00002 0.00000 -0.00002 -1.06626 D52 -2.13105 0.00000 -0.00002 0.00000 -0.00002 -2.13107 D53 1.04246 0.00000 -0.00002 0.00000 -0.00002 1.04244 D54 1.00701 0.00000 0.00000 0.00000 0.00000 1.00701 D55 3.10349 0.00000 0.00000 0.00000 -0.00001 3.10349 D56 -1.08917 0.00000 0.00000 0.00000 0.00000 -1.08917 D57 -1.13157 0.00000 -0.00001 0.00000 0.00000 -1.13158 D58 0.96491 0.00000 -0.00001 0.00000 -0.00001 0.96490 D59 3.05544 0.00000 -0.00001 0.00001 0.00000 3.05544 D60 3.08497 0.00000 0.00001 0.00001 0.00001 3.08498 D61 -1.10174 0.00000 0.00000 0.00001 0.00001 -1.10173 D62 0.98879 0.00000 0.00000 0.00001 0.00001 0.98880 D63 2.36967 0.00000 0.00000 0.00001 0.00001 2.36967 D64 -0.78749 0.00000 0.00000 -0.00001 -0.00001 -0.78750 D65 -1.76460 0.00000 0.00001 0.00000 0.00001 -1.76459 D66 1.36143 0.00000 0.00001 -0.00002 0.00000 1.36142 D67 0.30964 0.00000 0.00000 0.00000 0.00000 0.30964 D68 -2.84752 0.00000 0.00000 -0.00002 -0.00001 -2.84753 D69 -0.01467 0.00000 0.00001 0.00000 0.00001 -0.01466 D70 3.13762 0.00000 0.00003 0.00000 0.00003 3.13764 D71 3.10443 0.00000 0.00000 0.00000 0.00000 3.10444 D72 -0.02647 0.00000 0.00002 0.00000 0.00002 -0.02645 D73 2.83197 0.00000 0.00001 0.00004 0.00004 2.83202 D74 -0.30740 0.00000 -0.00001 0.00004 0.00003 -0.30737 D75 -0.32080 0.00000 -0.00001 0.00004 0.00003 -0.32077 D76 2.82301 0.00000 -0.00003 0.00004 0.00001 2.82303 D77 3.13259 0.00000 -0.00002 0.00000 -0.00002 3.13257 D78 -0.02756 0.00000 -0.00001 0.00000 -0.00001 -0.02757 D79 -0.01121 0.00000 -0.00001 0.00000 -0.00001 -0.01122 D80 3.11182 0.00000 0.00000 0.00000 0.00000 3.11183 D81 -3.13623 0.00000 0.00002 0.00000 0.00002 -3.13621 D82 -0.00113 0.00000 0.00001 0.00000 0.00001 -0.00112 D83 0.00754 0.00000 0.00001 0.00000 0.00001 0.00755 D84 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13920 0.00000 0.00001 0.00000 0.00001 3.13921 D87 -3.11601 0.00000 -0.00001 0.00000 -0.00001 -3.11602 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13798 0.00000 0.00001 0.00000 0.00001 3.13800 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00604 0.00000 0.00000 0.00000 0.00000 0.00605 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14158 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00403 D96 3.14072 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13509 0.00000 0.00001 0.00000 0.00001 -3.13508 D99 3.13842 0.00000 -0.00001 0.00000 -0.00001 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10963 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02718 0.00000 0.00000 0.00000 0.00000 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02218 0.00000 0.00001 0.00000 0.00001 -0.02217 D106 3.10869 0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13281 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00068 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13178 0.00000 -0.00001 0.00000 -0.00001 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00872 0.00000 -0.00001 0.00000 -0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.812565D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992908 7.927633 6.677164 2 9 0 -2.007188 10.812291 2.835670 3 9 0 2.411830 9.469672 -0.000280 4 8 0 1.072973 8.393454 4.471021 5 7 0 1.117302 11.169548 5.084525 6 7 0 2.151576 10.906392 5.915120 7 7 0 2.700023 12.550412 4.462629 8 7 0 -0.511367 7.358201 6.486197 9 7 0 3.789786 4.282017 11.978681 10 6 0 3.071522 11.758990 5.503646 11 6 0 1.464463 12.144990 4.227298 12 6 0 -0.104906 10.396119 5.145241 13 6 0 -0.064516 9.169018 4.193337 14 6 0 -1.365200 8.319392 4.372094 15 6 0 -1.373702 7.104176 3.433482 16 6 0 -1.499359 7.859274 5.800299 17 6 0 -2.209257 7.235655 8.040488 18 6 0 -0.890930 7.007132 7.765300 19 6 0 2.997872 4.744375 11.268497 20 6 0 0.109712 6.429052 8.681390 21 6 0 -0.108398 6.398500 10.064207 22 6 0 0.832822 5.843682 10.916364 23 6 0 2.017545 5.316298 10.389658 24 6 0 2.251345 5.349094 9.010582 25 6 0 1.300667 5.902738 8.167362 26 6 0 0.062348 9.652420 2.751265 27 6 0 1.187864 9.325565 1.997003 28 6 0 1.313087 9.799835 0.701445 29 6 0 0.352715 10.600411 0.105748 30 6 0 -0.775816 10.932655 0.846848 31 6 0 -0.899427 10.457765 2.141262 32 1 0 4.042491 11.816269 5.974964 33 1 0 0.795243 12.524338 3.468568 34 1 0 0.904879 7.946728 5.320347 35 1 0 -2.219833 8.956944 4.135778 36 1 0 -2.757765 7.022025 8.945707 37 1 0 -1.011598 6.825591 10.485804 38 1 0 0.658220 5.825498 11.985916 39 1 0 3.170100 4.940654 8.605511 40 1 0 1.475518 5.924450 7.098215 41 1 0 1.961223 8.705589 2.429990 42 1 0 0.485189 10.953987 -0.909472 43 1 0 -1.559184 11.555914 0.432590 44 1 0 -0.946172 11.045203 4.900558 45 1 0 -0.210418 10.061406 6.177531 46 1 0 -0.494473 6.482338 3.614608 47 1 0 -2.270261 6.502747 3.599898 48 1 0 -1.365000 7.426573 2.389904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904078 0.000000 3 F 8.727962 5.419682 0.000000 4 O 4.649241 4.244118 4.789918 0.000000 5 N 5.471777 3.866189 5.515489 2.843423 0.000000 6 N 5.993282 5.175634 6.092935 3.092518 1.352355 7 N 7.660530 5.275026 5.430614 4.464042 2.190559 8 N 2.553188 5.243526 7.421439 2.764564 4.375342 9 N 9.348878 12.642944 13.126539 8.980531 10.104932 10 C 7.268683 5.814433 5.997447 4.048129 2.083766 11 C 6.607277 3.970526 5.091880 3.779774 1.344190 12 C 4.096433 3.020925 5.802469 2.419223 1.447644 13 C 4.035581 2.884021 4.879456 1.404453 2.488581 14 C 2.848905 2.997881 5.891243 2.441302 3.846266 15 C 3.717712 3.809042 5.631744 2.953801 5.045622 16 C 1.733278 4.215119 7.178962 2.944354 4.279856 17 C 1.718020 6.318488 9.539351 4.985441 5.939632 18 C 2.539621 6.326652 8.790709 4.078122 5.342777 19 C 8.191637 11.531817 12.233446 7.951521 9.113776 20 C 3.986090 7.607003 9.482431 4.744887 6.035311 21 C 4.704328 8.679787 10.820237 6.054685 7.004461 22 C 6.078640 9.902037 11.610950 6.935521 7.902919 23 C 6.760645 10.171880 11.196284 6.737312 7.950813 24 C 6.292526 9.279610 9.909618 5.591448 7.111797 25 C 4.975507 7.966966 8.981540 4.463008 6.105473 26 C 5.265184 2.373900 3.622769 2.358797 2.976359 27 C 6.429383 3.622440 2.346912 2.646280 3.596949 28 C 7.599733 4.074825 1.344865 4.030542 4.596285 29 C 7.843497 3.614762 2.351546 4.944193 5.069194 30 C 6.923745 2.342259 3.608189 4.795852 4.647356 31 C 5.599878 1.354631 4.065335 3.685039 3.638217 32 H 8.069164 6.889249 6.623376 4.774468 3.125358 33 H 6.765714 3.344441 4.896656 4.259842 2.133189 34 H 4.127234 4.781757 5.735793 0.974255 3.238411 35 H 2.848819 2.275480 6.230743 3.357451 4.114877 36 H 2.453916 7.229248 10.618209 6.047990 6.864898 37 H 4.432360 8.683865 11.343234 6.556008 7.250930 38 H 6.777355 10.756370 12.650060 7.952362 8.740642 39 H 7.115000 9.724788 9.754312 5.780465 7.443820 40 H 4.914962 7.361353 7.989612 3.627694 5.629771 41 H 6.571691 4.511214 2.587099 2.247715 3.718851 42 H 8.877670 4.500901 2.596491 5.987614 6.031089 43 H 7.363063 2.555088 4.506521 5.765270 5.380832 44 H 4.130945 2.333188 6.146274 3.360539 2.075387 45 H 3.541874 3.867848 6.737334 2.709489 2.045845 46 H 4.208361 4.652262 5.517079 2.615854 5.169953 47 H 3.467288 4.384680 6.609530 3.938380 5.954724 48 H 4.613214 3.474795 4.914435 3.348077 5.237621 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472924 6.431712 0.000000 9 N 9.128682 11.226976 7.624316 0.000000 10 C 1.320051 1.359440 5.759292 9.917011 0.000000 11 C 2.203405 1.321498 5.649768 11.283502 2.088229 12 C 2.438197 3.602023 3.345493 9.962268 3.474992 13 C 3.300617 4.375960 2.955663 9.967447 4.273125 14 C 4.630466 5.868200 2.474339 10.036655 5.726757 15 C 5.748301 6.878654 3.182329 10.375288 6.761131 16 C 4.756831 6.436689 1.302943 8.885056 6.015709 17 C 6.083450 8.071478 2.305140 7.760274 7.401537 18 C 5.280553 7.384480 1.379646 6.862064 6.587584 19 C 8.206419 10.360636 6.482071 1.159855 9.079855 20 C 5.645178 7.872656 2.463317 5.387469 6.875945 21 C 6.530198 8.781283 3.726334 4.831205 7.723048 22 C 7.237581 9.493017 4.871036 3.508696 8.324672 23 C 7.161606 9.376986 5.079545 2.595297 8.154279 24 C 6.362027 8.529019 4.247541 3.509283 7.352418 25 C 5.552764 7.737882 2.868476 4.832039 6.672856 26 C 3.993408 4.276033 4.420668 11.308414 4.590030 27 C 4.333520 4.331925 5.187559 11.482215 4.665434 28 C 5.395363 4.861663 6.538621 12.796734 5.476451 29 C 6.089198 5.319283 7.208931 13.881718 6.153984 30 C 5.853008 5.269959 6.681984 13.747487 6.096770 31 C 4.873591 4.766965 5.351293 12.526108 5.363510 32 H 2.099290 2.151359 6.393227 9.637086 1.080835 33 H 3.231564 2.148726 6.123911 12.219868 3.147816 34 H 3.266132 5.015190 1.926479 8.129343 4.388768 35 H 5.106430 6.101216 3.316520 10.930763 6.141740 36 H 6.955170 8.969309 3.347911 7.718613 8.262397 37 H 6.895633 9.101008 4.065804 5.634868 8.113704 38 H 8.056063 10.295304 5.827866 3.491288 9.113187 39 H 6.623113 8.677146 4.887660 3.492290 7.491395 40 H 5.164930 7.235268 2.525454 5.645562 6.255536 41 H 4.126245 4.411361 4.937810 10.681251 4.472514 42 H 7.025252 6.026070 8.283641 14.884221 6.961697 43 H 6.652050 5.947360 7.440758 14.657192 6.870247 44 H 3.262614 3.968901 4.036991 10.875192 4.124933 45 H 2.522276 4.196035 2.737364 9.113523 3.755935 46 H 5.645014 6.909809 3.002240 9.651632 6.642879 47 H 6.656199 7.875423 3.486579 10.576380 7.732205 48 H 6.074751 6.861074 4.184851 11.331579 6.938873 11 12 13 14 15 11 C 0.000000 12 C 2.522715 0.000000 13 C 3.345944 1.553554 0.000000 14 C 4.760584 2.549292 1.563840 0.000000 15 C 5.839104 3.921333 2.560258 1.535517 0.000000 16 C 5.442972 2.968027 2.521217 1.506479 2.487525 17 C 7.220679 4.774859 4.810237 3.917146 4.684009 18 C 6.668053 4.355202 4.256247 3.668898 4.359717 19 C 10.329518 8.891778 8.888958 8.909407 9.277218 20 C 7.371990 5.318650 5.261216 4.931408 5.495166 21 C 8.340597 6.338549 6.491904 6.137551 6.787156 22 C 9.211355 7.410120 7.553950 7.334024 7.902601 23 C 9.214751 7.603506 7.587676 7.528122 7.942635 24 C 8.347646 6.779767 6.569694 6.589206 6.879340 25 C 7.383539 5.594580 5.322141 5.229830 5.568242 26 C 3.218309 2.512406 1.526219 2.538098 3.003532 27 C 3.605535 3.567736 2.533148 3.629266 3.682345 28 C 4.237252 4.702508 3.806445 4.778974 4.685023 29 C 4.539701 5.064350 4.351017 5.133807 5.126206 30 C 4.232736 4.383397 3.849071 4.427626 4.658905 31 C 3.575787 3.107885 2.562997 3.125090 3.625097 32 H 3.131872 4.461634 5.200927 6.636299 7.615649 33 H 1.080477 2.854964 3.538736 4.813049 5.838126 34 H 4.374162 2.655154 1.924544 2.488236 3.076050 35 H 4.872992 2.750119 2.166490 1.092115 2.154508 36 H 8.144652 5.732862 5.869258 4.953821 5.683925 37 H 8.578798 6.487863 6.781132 6.303485 7.067104 38 H 10.039032 8.262431 8.510333 8.263415 8.883009 39 H 8.601187 7.243013 6.914411 7.064463 7.216429 40 H 6.851088 5.129100 4.619225 4.608379 4.789580 41 H 3.912361 3.807804 2.725394 3.871176 3.833178 42 H 5.363196 6.108926 5.433870 6.185464 6.094077 43 H 4.887665 5.066471 4.698353 5.102195 5.371939 44 H 2.733857 1.090370 2.190332 2.808008 4.226913 45 H 3.309072 1.090316 2.180521 2.761836 4.198600 46 H 6.023159 4.220460 2.781732 2.169496 1.092031 47 H 6.795344 4.715421 3.510909 2.171548 1.092350 48 H 5.800461 4.242396 2.824844 2.173982 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734913 6.613676 5.702213 0.000000 20 C 3.596572 2.537514 1.474680 4.227615 0.000000 21 C 4.716943 3.034778 2.503550 3.719591 1.400246 22 C 5.972922 4.411631 3.775465 2.453552 2.420879 23 C 6.316452 5.202728 4.266778 1.435443 2.792172 24 C 5.538475 4.939348 3.764798 2.453807 2.421005 25 C 4.155859 3.756638 2.486852 3.720128 1.399858 26 C 3.866641 6.243142 5.748638 10.259116 6.749721 27 C 4.882237 7.240985 6.555133 10.498764 7.364321 28 C 6.137910 8.534839 7.909168 11.834643 8.745845 29 C 6.585736 8.991406 8.551435 12.880100 9.539440 30 C 5.874169 8.214074 7.955374 12.694341 9.080014 31 C 4.527761 6.848249 6.598238 11.451558 7.747397 32 H 6.811786 8.020771 7.118409 8.895190 7.198166 33 H 5.697806 7.609182 7.193376 11.234692 8.049595 34 H 2.453235 4.195549 3.175779 7.072212 3.772565 35 H 2.120046 4.267284 4.329109 9.790091 5.699089 36 H 3.489722 1.079778 2.208768 6.611384 2.940052 37 H 4.822900 2.753562 2.729222 4.584749 2.161131 38 H 6.859537 5.077141 4.648625 2.675349 3.403679 39 H 6.179920 5.875692 4.633384 2.675759 3.403977 40 H 3.778627 4.023021 2.686499 4.593626 2.150928 41 H 4.904168 7.143619 6.283715 9.740897 6.905847 42 H 7.650929 10.059215 9.629281 13.898769 10.611346 43 H 6.517747 8.773104 8.654862 13.586049 9.854574 44 H 3.356441 5.095802 4.951345 9.788083 6.059574 45 H 2.579353 3.930755 3.508946 8.030061 4.423323 46 H 2.771821 4.805870 4.202480 8.590635 5.102956 47 H 2.697447 4.501080 4.416734 9.468501 5.611708 48 H 3.440359 5.716495 5.412537 10.249793 6.538548 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407636 1.399686 0.000000 24 C 2.789223 2.426691 1.399139 0.000000 25 C 2.414387 2.789153 2.407577 1.386121 0.000000 26 C 8.006015 9.042619 8.998322 7.905022 6.702810 27 C 8.679158 9.581469 9.338054 8.132257 7.057039 28 C 10.062356 10.964778 10.698591 9.472654 8.421843 29 C 10.818483 11.820591 11.681281 10.510813 9.378505 30 C 10.293868 11.396513 11.419788 10.343423 9.121500 31 C 8.937360 10.064435 10.147879 9.122139 7.867818 32 H 7.956381 8.389946 8.114158 7.365292 6.877068 33 H 9.046818 10.005111 10.067341 9.182498 8.135091 34 H 5.091950 5.978579 5.818514 4.709406 3.527044 35 H 6.793384 8.061479 8.385744 7.534702 6.162448 36 H 2.942613 4.261959 5.272389 5.281486 4.281296 37 H 1.084399 2.133404 3.385693 3.873386 3.401970 38 H 2.146858 1.083863 2.157565 3.408463 3.872991 39 H 3.873197 3.408573 2.157006 1.083982 2.147641 40 H 3.395677 3.872705 3.390758 2.142450 1.083568 41 H 8.239372 9.026757 8.651404 7.392863 6.419482 42 H 11.896488 12.887453 12.720141 11.530030 10.419647 43 H 11.021422 12.176239 12.282875 11.252852 9.998192 44 H 6.996927 8.149267 8.469604 7.717647 6.493477 45 H 5.341679 6.429159 6.724722 6.024312 4.851528 46 H 6.461688 7.448841 7.319235 6.159569 4.928086 47 H 6.817024 7.974595 8.117499 7.145022 5.828659 48 H 7.844164 8.946310 8.938173 7.824784 6.542696 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825200 2.428899 1.384951 0.000000 30 C 2.443015 2.785971 2.380743 1.390394 0.000000 31 C 1.394881 2.378964 2.720507 2.394060 1.384308 32 H 5.560218 5.493331 6.271017 7.038499 7.091857 33 H 3.049520 3.542852 3.917658 3.899472 3.446026 34 H 3.196783 3.609139 4.993485 5.876985 5.634952 35 H 2.758426 4.040128 4.998662 5.055702 4.099473 36 H 7.296789 8.316175 9.604994 10.031191 9.209379 37 H 8.304662 9.118511 10.487324 11.129068 10.480126 38 H 10.013949 10.597611 11.981798 12.807479 12.337680 39 H 8.132101 8.174906 9.462262 10.593228 10.567459 40 H 5.898371 6.137808 7.480886 8.486453 8.320469 41 H 2.146027 1.081634 2.146002 3.402903 3.867498 42 H 3.908179 3.404865 2.147681 1.083161 2.162232 43 H 3.410119 3.868865 3.377282 2.162214 1.083387 44 H 2.752530 3.992731 4.928260 4.987500 4.058849 45 H 3.461354 4.469168 5.690079 6.121617 5.430924 46 H 3.332390 3.678429 4.770699 5.476161 5.248330 47 H 4.010197 4.743016 5.666763 5.989986 5.425563 48 H 2.668763 3.205878 3.956693 4.270967 3.875664 31 32 33 34 35 31 C 0.000000 32 H 6.400418 0.000000 33 H 2.984019 4.162692 0.000000 34 H 4.434794 5.024588 4.939192 0.000000 35 H 2.823832 7.125662 4.718279 3.491069 0.000000 36 H 7.845903 8.834793 8.538054 5.235768 5.212360 37 H 9.101463 8.414176 9.218568 5.622435 6.806271 38 H 10.990967 9.136420 10.836902 6.999305 8.928259 39 H 9.422636 7.413159 9.462579 4.996000 8.072204 40 H 7.124793 6.524153 7.562779 2.752463 5.623848 41 H 3.367016 5.155080 4.125651 3.169526 4.522623 42 H 3.386795 7.797011 4.661476 6.930396 6.062992 43 H 2.135597 7.884445 3.962113 6.556523 4.572166 44 H 2.821522 5.160974 2.696473 3.633615 2.562797 45 H 4.113793 4.605194 3.796824 2.539786 3.070235 46 H 4.258961 7.389597 6.179843 2.648050 3.061398 47 H 4.432716 8.586344 6.758263 3.889285 2.512527 48 H 3.076801 7.833457 5.640689 3.743047 2.474035 36 37 38 39 40 36 H 0.000000 37 H 2.336575 0.000000 38 H 4.726891 2.457400 0.000000 39 H 6.291854 4.957327 4.303444 0.000000 40 H 4.747482 4.298088 4.956550 2.472126 0.000000 41 H 8.219355 8.790233 10.065210 7.333020 5.455544 42 H 11.095117 12.212139 13.878846 11.571682 9.507893 43 H 9.719357 11.123979 13.085637 11.529286 9.238688 44 H 5.985905 7.000312 8.945484 8.242323 6.075886 45 H 4.836280 5.447348 7.241186 6.598870 4.561188 46 H 5.816732 6.899172 8.475785 6.380831 4.040745 47 H 5.393050 7.007436 8.908421 7.556046 5.157859 48 H 6.714313 8.125863 9.936815 8.085833 5.700272 41 42 43 44 45 41 H 0.000000 42 H 4.287887 0.000000 43 H 4.950477 2.518513 0.000000 44 H 4.475539 5.984444 4.538651 0.000000 45 H 4.538538 7.176780 6.087452 1.771962 0.000000 46 H 3.518040 6.436045 6.082764 4.762083 4.411234 47 H 4.911889 6.909447 6.005994 4.907019 4.852958 48 H 3.563882 5.172208 4.573865 4.424171 4.756208 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774625 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319167 0.0729739 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4785605107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4361043827 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000047 0.000012 -0.000017 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 3611 3361. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3672 3572. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001098 0.000001755 0.000001666 2 9 0.000000357 0.000001883 0.000001150 3 9 -0.000001462 -0.000000523 -0.000000598 4 8 -0.000000788 0.000000809 -0.000001141 5 7 0.000001527 -0.000000583 -0.000000214 6 7 0.000001163 -0.000001408 -0.000000867 7 7 0.000002943 -0.000001858 -0.000000600 8 7 0.000000813 0.000000246 0.000000138 9 7 0.000000323 -0.000003245 -0.000001641 10 6 0.000002187 -0.000001176 -0.000000241 11 6 0.000001275 -0.000000044 0.000000376 12 6 0.000001207 0.000000052 0.000000410 13 6 0.000000167 -0.000000090 -0.000000300 14 6 -0.000000599 0.000000970 0.000000464 15 6 -0.000000947 0.000000881 0.000000795 16 6 -0.000001228 0.000000498 -0.000000115 17 6 0.000000353 0.000000997 0.000000655 18 6 -0.000000401 0.000000615 0.000000863 19 6 -0.000000319 -0.000002364 -0.000001703 20 6 0.000000437 -0.000000635 -0.000000484 21 6 0.000000588 -0.000000194 -0.000001048 22 6 0.000001202 -0.000001459 -0.000000492 23 6 -0.000000407 -0.000001709 -0.000001200 24 6 -0.000000133 -0.000002137 -0.000000602 25 6 -0.000002314 -0.000000103 -0.000000243 26 6 -0.000000473 0.000000561 0.000000566 27 6 -0.000001201 0.000000297 0.000000130 28 6 -0.000001194 0.000000119 -0.000000734 29 6 -0.000000444 0.000000389 0.000000909 30 6 -0.000000696 0.000001328 0.000000712 31 6 -0.000000068 0.000001314 0.000001126 32 1 0.000002164 -0.000002504 -0.000000910 33 1 0.000001311 -0.000000146 0.000000423 34 1 -0.000000515 -0.000000725 0.000000345 35 1 0.000000197 0.000002324 0.000000802 36 1 0.000000095 0.000001565 0.000000900 37 1 0.000000824 0.000000197 0.000000091 38 1 0.000001054 -0.000001135 -0.000000800 39 1 -0.000001362 -0.000002103 -0.000001419 40 1 -0.000001145 -0.000000937 -0.000001089 41 1 -0.000000972 -0.000000796 -0.000000673 42 1 -0.000000938 0.000000849 0.000000129 43 1 0.000000130 0.000001876 0.000001093 44 1 0.000001410 0.000001537 0.000000944 45 1 0.000001510 -0.000000042 0.000000497 46 1 -0.000002396 0.000000916 -0.000000032 47 1 -0.000002308 0.000001924 0.000000996 48 1 -0.000002026 0.000002016 0.000000967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003245 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001644 RMS 0.000000301 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 DE= -3.04D-10 DEPred=-3.81D-10 R= 7.98D-01 Trust test= 7.98D-01 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00000 0.00155 0.00285 0.00321 0.00750 Eigenvalues --- 0.00831 0.00936 0.01211 0.01499 0.01570 Eigenvalues --- 0.01643 0.01794 0.01853 0.01965 0.01985 Eigenvalues --- 0.02092 0.02128 0.02154 0.02172 0.02192 Eigenvalues --- 0.02208 0.02227 0.02241 0.02249 0.02253 Eigenvalues --- 0.02272 0.02289 0.02310 0.02392 0.02473 Eigenvalues --- 0.02585 0.02708 0.03012 0.03304 0.04269 Eigenvalues --- 0.04733 0.04886 0.05139 0.05338 0.05543 Eigenvalues --- 0.05602 0.05903 0.06408 0.06561 0.07273 Eigenvalues --- 0.08224 0.08422 0.08472 0.09105 0.11583 Eigenvalues --- 0.13645 0.14286 0.15158 0.15561 0.15764 Eigenvalues --- 0.15923 0.15973 0.15998 0.16002 0.16010 Eigenvalues --- 0.16025 0.16046 0.16093 0.16974 0.17753 Eigenvalues --- 0.18586 0.19072 0.19189 0.20272 0.21817 Eigenvalues --- 0.22279 0.22419 0.22980 0.23365 0.23710 Eigenvalues --- 0.24136 0.24465 0.24537 0.24735 0.25004 Eigenvalues --- 0.25055 0.25684 0.25723 0.26331 0.26937 Eigenvalues --- 0.27518 0.28901 0.29345 0.30402 0.30695 Eigenvalues --- 0.32800 0.33324 0.34182 0.34474 0.34572 Eigenvalues --- 0.34678 0.34812 0.34978 0.35116 0.35432 Eigenvalues --- 0.35497 0.35540 0.35570 0.35595 0.35659 Eigenvalues --- 0.35890 0.36012 0.36284 0.36413 0.38594 Eigenvalues --- 0.38950 0.40058 0.40386 0.41520 0.42430 Eigenvalues --- 0.43414 0.43773 0.44215 0.45811 0.45875 Eigenvalues --- 0.46613 0.46710 0.47107 0.47688 0.47759 Eigenvalues --- 0.48155 0.48303 0.50102 0.51749 0.52410 Eigenvalues --- 0.52849 0.53662 0.55163 0.55979 0.59997 Eigenvalues --- 0.63122 0.67209 1.27500 Eigenvalue 1 is 1.82D-09 Eigenvector: D16 D15 D14 D19 D18 1 0.28217 0.27698 0.25102 0.21685 0.21166 D17 D36 D30 D38 D32 1 0.18570 0.18435 0.17712 0.17624 0.16900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-4.63624322D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.08492 0.01971 0.00947 0.46937 0.41652 Iteration 1 RMS(Cart)= 0.00003296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 -0.00001 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54142 R5 2.65403 0.00000 0.00000 0.00000 -0.00001 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46220 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00001 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00001 0.00000 0.00001 1.93132 A19 1.91788 0.00000 -0.00001 0.00000 -0.00001 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 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0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-9.381228D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927640 6.677169 2 9 0 -2.007183 10.812291 2.835656 3 9 0 2.411855 9.469658 -0.000257 4 8 0 1.072974 8.393462 4.471031 5 7 0 1.117284 11.169560 5.084534 6 7 0 2.151551 10.906415 5.915139 7 7 0 2.700000 12.550432 4.462645 8 7 0 -0.511366 7.358191 6.486191 9 7 0 3.789805 4.282021 11.978661 10 6 0 3.071495 11.759019 5.503670 11 6 0 1.464441 12.145008 4.227311 12 6 0 -0.104918 10.396123 5.145244 13 6 0 -0.064515 9.169017 4.193340 14 6 0 -1.365199 8.319393 4.372093 15 6 0 -1.373710 7.104180 3.433477 16 6 0 -1.499361 7.859269 5.800296 17 6 0 -2.209251 7.235659 8.040491 18 6 0 -0.890929 7.007127 7.765298 19 6 0 2.997885 4.744373 11.268480 20 6 0 0.109713 6.429042 8.681382 21 6 0 -0.108368 6.398541 10.064204 22 6 0 0.832854 5.843721 10.916358 23 6 0 2.017551 5.316289 10.389643 24 6 0 2.251322 5.349036 9.010560 25 6 0 1.300639 5.902678 8.167344 26 6 0 0.062353 9.652418 2.751268 27 6 0 1.187874 9.325560 1.997016 28 6 0 1.313107 9.799823 0.701455 29 6 0 0.352737 10.600392 0.105750 30 6 0 -0.775800 10.932640 0.846839 31 6 0 -0.899417 10.457760 2.141256 32 1 0 4.042459 11.816304 5.974999 33 1 0 0.795219 12.524350 3.468580 34 1 0 0.904874 7.946731 5.320354 35 1 0 -2.219826 8.956954 4.135779 36 1 0 -2.757763 7.022034 8.945710 37 1 0 -1.011549 6.825673 10.485803 38 1 0 0.658276 5.825576 11.985914 39 1 0 3.170058 4.940559 8.605482 40 1 0 1.475467 5.924355 7.098192 41 1 0 1.961230 8.705585 2.430012 42 1 0 0.485217 10.953962 -0.909472 43 1 0 -1.559164 11.555896 0.432570 44 1 0 -0.946184 11.045205 4.900561 45 1 0 -0.210432 10.061403 6.177532 46 1 0 -0.494475 6.482347 3.614587 47 1 0 -2.270264 6.502749 3.599905 48 1 0 -1.365026 7.426586 2.389903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904088 0.000000 3 F 8.727957 5.419683 0.000000 4 O 4.649234 4.244119 4.789908 0.000000 5 N 5.471760 3.866185 5.515495 2.843425 0.000000 6 N 5.993261 5.175630 6.092943 3.092525 1.352353 7 N 7.660512 5.275016 5.430626 4.464043 2.190558 8 N 2.553187 5.243537 7.421424 2.764560 4.375349 9 N 9.348875 12.642944 13.126493 8.980514 10.104927 10 C 7.268664 5.814427 5.997459 4.048136 2.083765 11 C 6.607261 3.970517 5.091898 3.779781 1.344191 12 C 4.096419 3.020928 5.802471 2.419223 1.447642 13 C 4.035575 2.884027 4.879453 1.404450 2.488583 14 C 2.848905 2.997886 5.891239 2.441304 3.846264 15 C 3.717715 3.809037 5.631743 2.953816 5.045627 16 C 1.733275 4.215129 7.178955 2.944353 4.279857 17 C 1.718020 6.318500 9.539341 4.985435 5.939621 18 C 2.539617 6.326663 8.790694 4.078117 5.342777 19 C 8.191633 11.531819 12.233405 7.951506 9.113774 20 C 3.986086 7.607012 9.482408 4.744879 6.035315 21 C 4.704326 8.679781 10.820198 6.054657 7.004424 22 C 6.078638 9.902032 11.610907 6.935494 7.902887 23 C 6.760640 10.171885 11.196249 6.737298 7.950814 24 C 6.292519 9.279627 9.909598 5.591455 7.111837 25 C 4.975498 7.966987 8.981529 4.463022 6.105520 26 C 5.265182 2.373901 3.622769 2.358794 2.976362 27 C 6.429377 3.622440 2.346912 2.646272 3.596955 28 C 7.599732 4.074828 1.344863 4.030535 4.596293 29 C 7.843498 3.614763 2.351546 4.944185 5.069199 30 C 6.923750 2.342259 3.608190 4.795848 4.647360 31 C 5.599883 1.354632 4.065336 3.685038 3.638218 32 H 8.069142 6.889244 6.623391 4.774474 3.125357 33 H 6.765696 3.344427 4.896681 4.259846 2.133188 34 H 4.127222 4.781761 5.735783 0.974257 3.238419 35 H 2.848824 2.275481 6.230741 3.357447 4.114859 36 H 2.453913 7.229259 10.618199 6.047984 6.864884 37 H 4.432356 8.683845 11.343184 6.555965 7.250861 38 H 6.777355 10.756357 12.650008 7.952326 8.740589 39 H 7.114991 9.724811 9.754300 5.780483 7.443884 40 H 4.914950 7.361385 7.989617 3.627736 5.629857 41 H 6.571679 4.511214 2.587099 2.247705 3.718858 42 H 8.877672 4.500901 2.596491 5.987607 6.031095 43 H 7.363074 2.555091 4.506520 5.765268 5.380837 44 H 4.130933 2.333195 6.146283 3.360541 2.075382 45 H 3.541852 3.867852 6.737332 2.709484 2.045846 46 H 4.208374 4.652251 5.517054 2.615866 5.169959 47 H 3.467286 4.384683 6.609536 3.938388 5.954724 48 H 4.613208 3.474775 4.914452 3.348102 5.237629 6 7 8 9 10 6 N 0.000000 7 N 2.261266 0.000000 8 N 4.472933 6.431717 0.000000 9 N 9.128679 11.226967 7.624311 0.000000 10 C 1.320052 1.359440 5.759300 9.917004 0.000000 11 C 2.203406 1.321498 5.649777 11.283497 2.088230 12 C 2.438194 3.602021 3.345500 9.962263 3.474990 13 C 3.300620 4.375961 2.955662 9.967434 4.273130 14 C 4.630465 5.868197 2.474339 10.036649 5.726758 15 C 5.748313 6.878660 3.182329 10.375290 6.761144 16 C 4.756832 6.436688 1.302945 8.885053 6.015710 17 C 6.083434 8.071465 2.305142 7.760273 7.401522 18 C 5.280551 7.384478 1.379648 6.862063 6.587583 19 C 8.206419 10.360631 6.482066 1.159855 9.079852 20 C 5.645181 7.872658 2.463315 5.387470 6.875948 21 C 6.530153 8.781239 3.726327 4.831207 7.723000 22 C 7.237542 9.492977 4.871029 3.508697 8.324629 23 C 7.161610 9.376986 5.079540 2.595298 8.154281 24 C 6.362079 8.529065 4.247539 3.509284 7.352472 25 C 5.552825 7.737935 2.868476 4.832041 6.672917 26 C 3.993412 4.276035 4.420665 11.308397 4.590035 27 C 4.333528 4.331934 5.187548 11.482185 4.665445 28 C 5.395372 4.861674 6.538611 12.796700 5.476463 29 C 6.089203 5.319290 7.208924 13.881689 6.153992 30 C 5.853011 5.269961 6.681984 13.747470 6.096775 31 C 4.873591 4.766962 5.351297 12.526097 5.363511 32 H 2.099289 2.151361 6.393232 9.637075 1.080835 33 H 3.231563 2.148729 6.123916 12.219861 3.147818 34 H 3.266145 5.015197 1.926471 8.129328 4.388780 35 H 5.106413 6.101198 3.316522 10.930758 6.141724 36 H 6.955152 8.969293 3.347914 7.718621 8.262379 37 H 6.895551 9.100928 4.065791 5.634873 8.113618 38 H 8.055998 10.295237 5.827858 3.491288 9.113115 39 H 6.623197 8.677224 4.887660 3.492291 7.491485 40 H 5.165039 7.235364 2.525458 5.645564 6.255646 41 H 4.126256 4.411375 4.937793 10.681213 4.472530 42 H 7.025258 6.026079 8.283634 14.884189 6.961706 43 H 6.652052 5.947360 7.440762 14.657181 6.870249 44 H 3.262606 3.968896 4.037000 10.875190 4.124927 45 H 2.522273 4.196036 2.737369 9.113520 3.755933 46 H 5.645031 6.909814 3.002249 9.651643 6.642895 47 H 6.656203 7.875425 3.486567 10.576371 7.732211 48 H 6.074769 6.861085 4.184853 11.331587 6.938894 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345950 1.553558 0.000000 14 C 4.760584 2.549290 1.563839 0.000000 15 C 5.839111 3.921335 2.560261 1.535518 0.000000 16 C 5.442974 2.968029 2.521216 1.506479 2.487525 17 C 7.220669 4.774851 4.810233 3.917148 4.684015 18 C 6.668054 4.355203 4.256244 3.668898 4.359721 19 C 10.329517 8.891776 8.888947 8.909401 9.277220 20 C 7.371995 5.318653 5.261211 4.931406 5.495167 21 C 8.340560 6.338520 6.491880 6.137542 6.787161 22 C 9.211323 7.410096 7.553928 7.334016 7.902606 23 C 9.214753 7.603506 7.587667 7.528117 7.942635 24 C 8.347688 6.779795 6.569701 6.589206 6.879335 25 C 7.383588 5.594615 5.322154 5.229831 5.568235 26 C 3.218316 2.512409 1.526219 2.538096 3.003532 27 C 3.605550 3.567738 2.533145 3.629262 3.682344 28 C 4.237270 4.702513 3.806444 4.778972 4.685020 29 C 4.539713 5.064354 4.351015 5.133804 5.126196 30 C 4.232742 4.383403 3.849073 4.427625 4.658895 31 C 3.575788 3.107889 2.563000 3.125092 3.625092 32 H 3.131874 4.461630 5.200930 6.636299 7.615663 33 H 1.080477 2.854961 3.538740 4.813045 5.838127 34 H 4.374173 2.655158 1.924542 2.488234 3.076059 35 H 4.872975 2.750102 2.166483 1.092115 2.154510 36 H 8.144640 5.732853 5.869253 4.953821 5.683930 37 H 8.578728 6.487809 6.781093 6.303469 7.067109 38 H 10.038977 8.262393 8.510302 8.263404 8.883016 39 H 8.601255 7.243058 6.914428 7.064464 7.216420 40 H 6.851176 5.129165 4.619258 4.608385 4.789565 41 H 3.912380 3.807804 2.725388 3.871170 3.833179 42 H 5.363209 6.108931 5.433869 6.185461 6.094066 43 H 4.887669 5.066479 4.698357 5.102197 5.371928 44 H 2.733852 1.090370 2.190338 2.808007 4.226913 45 H 3.309074 1.090316 2.180519 2.761829 4.198598 46 H 6.023165 4.220463 2.781729 2.169496 1.092031 47 H 6.795348 4.715417 3.510909 2.171546 1.092350 48 H 5.800471 4.242396 2.824851 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734910 6.613675 5.702212 0.000000 20 C 3.596571 2.537512 1.474678 4.227615 0.000000 21 C 4.716937 3.034780 2.503547 3.719592 1.400245 22 C 5.972917 4.411633 3.775462 2.453552 2.420878 23 C 6.316449 5.202726 4.266776 1.435443 2.792172 24 C 5.538474 4.939342 3.764796 2.453808 2.421004 25 C 4.155858 3.756629 2.486849 3.720129 1.399856 26 C 3.866640 6.243140 5.748635 10.259101 6.749714 27 C 4.882231 7.240976 6.555122 10.498736 7.364305 28 C 6.137907 8.534834 7.909159 11.834613 8.745830 29 C 6.585734 8.991404 8.551429 12.880075 9.539428 30 C 5.874171 8.214078 7.955374 12.694327 9.080010 31 C 4.527766 6.848253 6.598241 11.451549 7.747397 32 H 6.811785 8.020751 7.118404 8.895183 7.198166 33 H 5.697805 7.609170 7.193374 11.234688 8.049597 34 H 2.453231 4.195539 3.175770 7.072199 3.772555 35 H 2.120047 4.267288 4.329111 9.790086 5.699087 36 H 3.489722 1.079778 2.208769 6.611391 2.940055 37 H 4.822889 2.753567 2.729217 4.584752 2.161129 38 H 6.859532 5.077146 4.648623 2.675348 3.403678 39 H 6.179919 5.875684 4.633381 2.675759 3.403976 40 H 3.778628 4.023009 2.686495 4.593628 2.150927 41 H 4.904157 7.143604 6.283697 9.740861 6.905823 42 H 7.650926 10.059214 9.629275 13.898742 10.611333 43 H 6.517754 8.773114 8.654868 13.586041 9.854577 44 H 3.356445 5.095797 4.951348 9.788083 6.059579 45 H 2.579349 3.930741 3.508943 8.030060 4.423325 46 H 2.771829 4.805889 4.202496 8.590646 5.102969 47 H 2.697435 4.501076 4.416725 9.468491 5.611696 48 H 3.440355 5.716496 5.412540 10.249800 6.538552 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399686 0.000000 24 C 2.789223 2.426691 1.399139 0.000000 25 C 2.414386 2.789153 2.407577 1.386122 0.000000 26 C 8.005991 9.042595 8.998310 7.905025 6.702818 27 C 8.679125 9.581435 9.338030 8.132249 7.057038 28 C 10.062325 10.964744 10.698565 9.472644 8.421840 29 C 10.818456 11.820562 11.681259 10.510805 9.378504 30 C 10.293849 11.396494 11.419778 10.343426 9.121508 31 C 8.937344 10.064419 10.147873 9.122147 7.867830 32 H 7.956326 8.389895 8.114156 7.365349 6.877131 33 H 9.046782 10.005080 10.067341 9.182533 8.135132 34 H 5.091922 5.978553 5.818502 4.709413 3.527057 35 H 6.793376 8.061471 8.385739 7.534702 6.162450 36 H 2.942629 4.261971 5.272393 5.281482 4.281288 37 H 1.084400 2.133407 3.385695 3.873387 3.401967 38 H 2.146858 1.083863 2.157565 3.408463 3.872990 39 H 3.873197 3.408573 2.157006 1.083982 2.147642 40 H 3.395676 3.872705 3.390759 2.142451 1.083569 41 H 8.239332 9.026714 8.651372 7.392848 6.419474 42 H 11.896461 12.887423 12.720119 11.530021 10.419644 43 H 11.021411 12.176227 12.282870 11.252859 9.998204 44 H 6.996902 8.149247 8.469607 7.717674 6.493510 45 H 5.341647 6.429133 6.724723 6.024341 4.851565 46 H 6.461707 7.448859 7.319245 6.159572 4.928087 47 H 6.817024 7.974593 8.117487 7.144997 5.828630 48 H 7.844168 8.946316 8.938178 7.824788 6.542698 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405794 1.385311 0.000000 29 C 2.825199 2.428897 1.384950 0.000000 30 C 2.443015 2.785970 2.380744 1.390395 0.000000 31 C 1.394881 2.378963 2.720509 2.394060 1.384308 32 H 5.560224 5.493342 6.271031 7.038507 7.091862 33 H 3.049528 3.542871 3.917682 3.899491 3.446036 34 H 3.196781 3.609132 4.993479 5.876978 5.634949 35 H 2.758420 4.040123 4.998662 5.055700 4.099472 36 H 7.296786 8.316166 9.604989 10.031189 9.209382 37 H 8.304624 9.118465 10.487281 11.129029 10.480095 38 H 10.013917 10.597568 11.981755 12.807441 12.337653 39 H 8.132113 8.174907 9.462259 10.593227 10.567467 40 H 5.898397 6.137825 7.480899 8.486466 8.320489 41 H 2.146026 1.081635 2.146002 3.402901 3.867498 42 H 3.908178 3.404864 2.147679 1.083161 2.162233 43 H 3.410119 3.868864 3.377282 2.162213 1.083387 44 H 2.752538 3.992738 4.928272 4.987511 4.058862 45 H 3.461353 4.469165 5.690080 6.121619 5.430928 46 H 3.332376 3.678409 4.770674 5.476131 5.248303 47 H 4.010200 4.743020 5.666768 5.989987 5.425563 48 H 2.668768 3.205894 3.956703 4.270961 3.875648 31 32 33 34 35 31 C 0.000000 32 H 6.400419 0.000000 33 H 2.984020 4.162695 0.000000 34 H 4.434794 5.024599 4.939199 0.000000 35 H 2.823831 7.125646 4.718259 3.491063 0.000000 36 H 7.845907 8.834770 8.538039 5.235759 5.212363 37 H 9.101434 8.414080 9.218501 5.622394 6.806254 38 H 10.990943 9.136335 10.836850 6.999272 8.928248 39 H 9.422651 7.413258 9.462637 4.996018 8.072207 40 H 7.124820 6.524268 7.562854 2.752506 5.623855 41 H 3.367016 5.155097 4.125672 3.169515 4.522616 42 H 3.386794 7.797022 4.661497 6.930389 6.062991 43 H 2.135598 7.884448 3.962118 6.556523 4.572169 44 H 2.821531 5.160966 2.696465 3.633619 2.562781 45 H 4.113797 4.605190 3.796823 2.539783 3.070216 46 H 4.258943 7.389615 6.179841 2.648063 3.061398 47 H 4.432719 8.586351 6.758263 3.889284 2.512534 48 H 3.076789 7.833482 5.640691 3.743066 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.726909 2.457405 0.000000 39 H 6.291847 4.957327 4.303443 0.000000 40 H 4.747468 4.298085 4.956550 2.472127 0.000000 41 H 8.219340 8.790180 10.065159 7.333016 5.455558 42 H 11.095116 12.212100 13.878807 11.571679 9.507904 43 H 9.719367 11.123956 13.085617 11.529298 9.238710 44 H 5.985896 7.000261 8.945449 8.242366 6.075944 45 H 4.836266 5.447287 7.241145 6.598916 4.561254 46 H 5.816752 6.899192 8.475807 6.380826 4.040734 47 H 5.393045 7.007441 8.908426 7.556013 5.157815 48 H 6.714312 8.125863 9.936822 8.085836 5.700271 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475544 5.984456 4.538666 0.000000 45 H 4.538531 7.176784 6.087461 1.771964 0.000000 46 H 3.518024 6.436013 6.082738 4.762084 4.411237 47 H 4.911892 6.909448 6.005995 4.907016 4.852947 48 H 3.563906 5.172201 4.573843 4.424165 4.756205 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774627 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319157 0.0729740 0.0655468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4788689463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4364128361 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000039 0.000005 -0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 3670 3559. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 3670 3559. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000312 0.000002104 0.000001362 2 9 0.000000779 0.000001651 0.000000934 3 9 -0.000000732 -0.000000814 -0.000001310 4 8 -0.000000224 -0.000000931 0.000000807 5 7 0.000001068 0.000000718 -0.000000047 6 7 0.000002583 -0.000001629 -0.000000754 7 7 0.000002713 0.000000044 0.000000047 8 7 -0.000001327 0.000000639 0.000000075 9 7 -0.000000078 -0.000003062 -0.000001952 10 6 0.000001656 -0.000002318 -0.000000445 11 6 0.000001755 -0.000002488 0.000000305 12 6 0.000000376 -0.000001028 0.000000252 13 6 -0.000000691 0.000002870 -0.000000470 14 6 -0.000001028 0.000000613 0.000000825 15 6 -0.000001194 0.000002084 0.000001171 16 6 0.000001110 0.000000517 0.000000698 17 6 -0.000000668 0.000001248 0.000000285 18 6 0.000000613 0.000000630 -0.000000325 19 6 -0.000000242 -0.000002524 -0.000001747 20 6 -0.000000008 -0.000000164 0.000000487 21 6 0.000000408 -0.000000768 -0.000000736 22 6 0.000001355 -0.000001243 -0.000000744 23 6 -0.000000506 -0.000001562 -0.000000949 24 6 -0.000000703 -0.000001947 -0.000000804 25 6 -0.000000205 -0.000000704 -0.000000712 26 6 -0.000000530 0.000000564 0.000000605 27 6 -0.000000330 -0.000000012 -0.000000918 28 6 -0.000002258 0.000000100 0.000001476 29 6 -0.000000705 0.000000910 -0.000000237 30 6 0.000000076 0.000001342 0.000000374 31 6 -0.000000617 0.000001117 0.000001737 32 1 0.000002324 -0.000002273 -0.000001232 33 1 0.000001732 -0.000000005 0.000000160 34 1 -0.000000021 -0.000000408 -0.000000677 35 1 -0.000000383 0.000001762 0.000000913 36 1 0.000000617 0.000001455 0.000001110 37 1 0.000001003 0.000000113 0.000000376 38 1 0.000000879 -0.000001138 -0.000000604 39 1 -0.000001127 -0.000002202 -0.000001568 40 1 -0.000001159 -0.000000982 -0.000000768 41 1 -0.000001138 -0.000000488 -0.000000813 42 1 -0.000001082 0.000000853 0.000000344 43 1 -0.000000136 0.000001938 0.000001190 44 1 0.000001077 0.000000904 0.000000744 45 1 0.000001618 0.000000565 0.000000434 46 1 -0.000002241 0.000000707 -0.000000092 47 1 -0.000002206 0.000001730 0.000000704 48 1 -0.000001892 0.000001510 0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003062 RMS 0.000001198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001292 RMS 0.000000267 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 DE= -1.17D-10 DEPred=-9.38D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00290 0.00334 0.00478 0.00836 Eigenvalues --- 0.00865 0.00909 0.01385 0.01521 0.01572 Eigenvalues --- 0.01800 0.01851 0.01913 0.01948 0.02079 Eigenvalues --- 0.02098 0.02154 0.02168 0.02200 0.02209 Eigenvalues --- 0.02210 0.02232 0.02238 0.02246 0.02257 Eigenvalues --- 0.02283 0.02286 0.02371 0.02396 0.02451 Eigenvalues --- 0.02564 0.03027 0.03214 0.04196 0.04480 Eigenvalues --- 0.04699 0.04949 0.05034 0.05340 0.05562 Eigenvalues --- 0.05626 0.06015 0.06530 0.06676 0.07260 Eigenvalues --- 0.08392 0.08421 0.08830 0.09416 0.12143 Eigenvalues --- 0.13700 0.15181 0.15340 0.15548 0.15713 Eigenvalues --- 0.15904 0.15964 0.15986 0.16005 0.16007 Eigenvalues --- 0.16018 0.16033 0.16089 0.16580 0.18151 Eigenvalues --- 0.18748 0.19361 0.20118 0.21676 0.21919 Eigenvalues --- 0.22306 0.22651 0.22982 0.23482 0.23801 Eigenvalues --- 0.24246 0.24493 0.24631 0.24748 0.25016 Eigenvalues --- 0.25050 0.25648 0.25832 0.26645 0.26987 Eigenvalues --- 0.28904 0.29158 0.29829 0.30506 0.32359 Eigenvalues --- 0.33057 0.33223 0.34313 0.34411 0.34597 Eigenvalues --- 0.34608 0.34786 0.34996 0.35101 0.35445 Eigenvalues --- 0.35502 0.35560 0.35592 0.35610 0.35851 Eigenvalues --- 0.35940 0.36031 0.36260 0.36331 0.38586 Eigenvalues --- 0.38807 0.40148 0.40562 0.41709 0.42668 Eigenvalues --- 0.43221 0.43949 0.44548 0.45842 0.46062 Eigenvalues --- 0.46632 0.46791 0.47087 0.47662 0.47984 Eigenvalues --- 0.48214 0.48326 0.50278 0.51161 0.52281 Eigenvalues --- 0.52584 0.53086 0.54612 0.55782 0.59938 Eigenvalues --- 0.63302 0.67691 1.27252 Eigenvalue 1 is 5.06D-08 Eigenvector: D16 D15 D14 D65 D67 1 0.33208 0.32968 0.30077 0.21772 0.20510 D63 D19 D31 D18 D30 1 0.19798 0.18397 0.18252 0.18156 0.17804 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-4.02099719D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.05375 0.12730 0.02705 0.01294 0.88646 Iteration 1 RMS(Cart)= 0.00002955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54142 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00001 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-7.869347D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927618 6.677160 2 9 0 -2.007178 10.812294 2.835672 3 9 0 2.411848 9.469666 -0.000263 4 8 0 1.072983 8.393459 4.471031 5 7 0 1.117296 11.169567 5.084516 6 7 0 2.151596 10.906412 5.915079 7 7 0 2.699983 12.550458 4.462593 8 7 0 -0.511360 7.358197 6.486200 9 7 0 3.789780 4.282007 11.978689 10 6 0 3.071519 11.759029 5.503592 11 6 0 1.464420 12.145025 4.227293 12 6 0 -0.104899 10.396119 5.145252 13 6 0 -0.064507 9.169021 4.193345 14 6 0 -1.365191 8.319397 4.372100 15 6 0 -1.373704 7.104186 3.433483 16 6 0 -1.499353 7.859268 5.800300 17 6 0 -2.209259 7.235634 8.040483 18 6 0 -0.890930 7.007120 7.765301 19 6 0 2.997865 4.744361 11.268504 20 6 0 0.109709 6.429038 8.681392 21 6 0 -0.108390 6.398514 10.064210 22 6 0 0.832828 5.843694 10.916368 23 6 0 2.017537 5.316281 10.389662 24 6 0 2.251325 5.349050 9.010584 25 6 0 1.300648 5.902696 8.167363 26 6 0 0.062358 9.652422 2.751275 27 6 0 1.187876 9.325567 1.997017 28 6 0 1.313101 9.799831 0.701457 29 6 0 0.352729 10.600401 0.105755 30 6 0 -0.775804 10.932647 0.846851 31 6 0 -0.899416 10.457765 2.141268 32 1 0 4.042500 11.816314 5.974885 33 1 0 0.795171 12.524374 3.468588 34 1 0 0.904885 7.946725 5.320353 35 1 0 -2.219818 8.956958 4.135786 36 1 0 -2.757774 7.021998 8.945697 37 1 0 -1.011580 6.825630 10.485805 38 1 0 0.658236 5.825533 11.985922 39 1 0 3.170069 4.940587 8.605512 40 1 0 1.475489 5.924389 7.098213 41 1 0 1.961235 8.705592 2.430006 42 1 0 0.485205 10.953972 -0.909467 43 1 0 -1.559171 11.555902 0.432586 44 1 0 -0.946176 11.045198 4.900589 45 1 0 -0.210385 10.061397 6.177542 46 1 0 -0.494477 6.482343 3.614597 47 1 0 -2.270266 6.502761 3.599904 48 1 0 -1.365011 7.426593 2.389909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904084 0.000000 3 F 8.727956 5.419683 0.000000 4 O 4.649241 4.244119 4.789912 0.000000 5 N 5.471790 3.866171 5.515478 2.843431 0.000000 6 N 5.993318 5.175616 6.092884 3.092509 1.352354 7 N 7.660543 5.274983 5.430597 4.464061 2.190559 8 N 2.553187 5.243530 7.421432 2.764564 4.375361 9 N 9.348876 12.642947 13.126530 8.980531 10.104963 10 C 7.268714 5.814402 5.997396 4.048134 2.083766 11 C 6.607276 3.970487 5.091895 3.779798 1.344189 12 C 4.096438 3.020931 5.802470 2.419220 1.447644 13 C 4.035582 2.884023 4.879453 1.404453 2.488580 14 C 2.848902 2.997881 5.891239 2.441303 3.846264 15 C 3.717699 3.809033 5.631742 2.953813 5.045623 16 C 1.733276 4.215124 7.178956 2.944355 4.279869 17 C 1.718019 6.318495 9.539346 4.985444 5.939658 18 C 2.539618 6.326657 8.790703 4.078125 5.342803 19 C 8.191634 11.531821 12.233439 7.951523 9.113809 20 C 3.986087 7.607008 9.482425 4.744890 6.035342 21 C 4.704326 8.679781 10.820221 6.054675 7.004470 22 C 6.078639 9.902033 11.610935 6.935513 7.902932 23 C 6.760641 10.171885 11.196278 6.737314 7.950847 24 C 6.292520 9.279623 9.909622 5.591463 7.111853 25 C 4.975499 7.966980 8.981545 4.463026 6.105529 26 C 5.265183 2.373900 3.622770 2.358795 2.976346 27 C 6.429379 3.622440 2.346912 2.646275 3.596939 28 C 7.599729 4.074826 1.344866 4.030537 4.596273 29 C 7.843494 3.614763 2.351546 4.944188 5.069179 30 C 6.923744 2.342259 3.608190 4.795849 4.647340 31 C 5.599879 1.354631 4.065337 3.685039 3.638200 32 H 8.069204 6.889218 6.623305 4.774468 3.125357 33 H 6.765693 3.344392 4.896714 4.259874 2.133187 34 H 4.127232 4.781760 5.735785 0.974256 3.238433 35 H 2.848821 2.275474 6.230738 3.357448 4.114858 36 H 2.453914 7.229255 10.618204 6.047994 6.864926 37 H 4.432358 8.683849 11.343209 6.555989 7.250919 38 H 6.777355 10.756360 12.650039 7.952348 8.740643 39 H 7.114993 9.724807 9.754323 5.780487 7.443889 40 H 4.914951 7.361375 7.989626 3.627727 5.629847 41 H 6.571685 4.511215 2.587097 2.247710 3.718848 42 H 8.877667 4.500901 2.596492 5.987610 6.031074 43 H 7.363066 2.555091 4.506521 5.765269 5.380817 44 H 4.130932 2.333205 6.146297 3.360541 2.075383 45 H 3.541898 3.867868 6.737323 2.709471 2.045845 46 H 4.208354 4.652253 5.517068 2.615870 5.169965 47 H 3.467265 4.384670 6.609532 3.938389 5.954723 48 H 4.613197 3.474774 4.914442 3.348092 5.237616 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472957 6.431741 0.000000 9 N 9.128732 11.227049 7.624315 0.000000 10 C 1.320052 1.359440 5.759329 9.917088 0.000000 11 C 2.203405 1.321499 5.649787 11.283549 2.088229 12 C 2.438197 3.602022 3.345493 9.962266 3.474992 13 C 3.300608 4.375959 2.955664 9.967448 4.273120 14 C 4.630467 5.868195 2.474339 10.036655 5.726757 15 C 5.748303 6.878654 3.182333 10.375297 6.761134 16 C 4.756858 6.436704 1.302943 8.885055 6.015734 17 C 6.083503 8.071512 2.305141 7.760273 7.401590 18 C 5.280603 7.384520 1.379648 6.862064 6.587638 19 C 8.206473 10.360710 6.482069 1.159855 9.079934 20 C 5.645234 7.872710 2.463316 5.387470 6.876012 21 C 6.530235 8.781314 3.726329 4.831206 7.723094 22 C 7.237621 9.493059 4.871031 3.508697 8.324727 23 C 7.161664 9.377057 5.079543 2.595298 8.154359 24 C 6.362104 8.529115 4.247542 3.509284 7.352520 25 C 5.552843 7.737971 2.868477 4.832041 6.672953 26 C 3.993377 4.276013 4.420667 11.308413 4.589999 27 C 4.333478 4.331911 5.187554 11.482211 4.665396 28 C 5.395317 4.861639 6.538615 12.796729 5.476403 29 C 6.089155 5.319245 7.208927 13.881714 6.153932 30 C 5.852973 5.269915 6.681982 13.747486 6.096724 31 C 4.873562 4.766926 5.351294 12.526108 5.363472 32 H 2.099290 2.151359 6.393270 9.637184 1.080835 33 H 3.231564 2.148728 6.123920 12.219906 3.147817 34 H 3.266150 5.015226 1.926478 8.129343 4.388798 35 H 5.106419 6.101187 3.316521 10.930762 6.141721 36 H 6.955231 8.969348 3.347913 7.718617 8.262458 37 H 6.895651 9.101013 4.065794 5.634871 8.113728 38 H 8.056091 10.295330 5.827860 3.491288 9.113228 39 H 6.623200 8.677263 4.887662 3.492291 7.491514 40 H 5.165025 7.235377 2.525457 5.645565 6.255650 41 H 4.126206 4.411366 4.937804 10.681246 4.472487 42 H 7.025208 6.026030 8.283637 14.884216 6.961642 43 H 6.652019 5.947310 7.440759 14.657193 6.870201 44 H 3.262613 3.968895 4.036980 10.875179 4.124930 45 H 2.522279 4.196036 2.737362 9.113505 3.755937 46 H 5.645025 6.909826 3.002251 9.651651 6.642894 47 H 6.656203 7.875420 3.486578 10.576385 7.732208 48 H 6.074742 6.861064 4.184854 11.331593 6.938864 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345948 1.553554 0.000000 14 C 4.760577 2.549289 1.563839 0.000000 15 C 5.839104 3.921332 2.560260 1.535516 0.000000 16 C 5.442979 2.968030 2.521218 1.506478 2.487521 17 C 7.220696 4.774867 4.810241 3.917146 4.684002 18 C 6.668076 4.355206 4.256250 3.668898 4.359718 19 C 10.329566 8.891779 8.888960 8.909407 9.277227 20 C 7.372024 5.318653 5.261218 4.931407 5.495169 21 C 8.340606 6.338533 6.491894 6.137545 6.787159 22 C 9.211373 7.410107 7.553943 7.334019 7.902606 23 C 9.214797 7.603508 7.587678 7.528122 7.942641 24 C 8.347716 6.779786 6.569707 6.589209 6.879345 25 C 7.383606 5.594601 5.322156 5.229833 5.568245 26 C 3.218303 2.512407 1.526217 2.538095 3.003530 27 C 3.605545 3.567735 2.533145 3.629262 3.682345 28 C 4.237258 4.702510 3.806443 4.778969 4.685018 29 C 4.539691 5.064355 4.351014 5.133802 5.126194 30 C 4.232713 4.383404 3.849070 4.427621 4.658891 31 C 3.575761 3.107889 2.562997 3.125088 3.625088 32 H 3.131873 4.461633 5.200919 6.636300 7.615651 33 H 1.080478 2.854960 3.538744 4.813037 5.838124 34 H 4.374195 2.655157 1.924545 2.488235 3.076055 35 H 4.872961 2.750106 2.166483 1.092116 2.154508 36 H 8.144670 5.732871 5.869262 4.953819 5.683916 37 H 8.578782 6.487832 6.781112 6.303473 7.067104 38 H 10.039036 8.262409 8.510319 8.263408 8.883014 39 H 8.601277 7.243041 6.914430 7.064468 7.216433 40 H 6.851177 5.129138 4.619251 4.608386 4.789579 41 H 3.912386 3.807802 2.725391 3.871173 3.833182 42 H 5.363187 6.108932 5.433868 6.185458 6.094064 43 H 4.887635 5.066481 4.698354 5.102192 5.371923 44 H 2.733847 1.090371 2.190337 2.808000 4.226908 45 H 3.309070 1.090316 2.180518 2.761841 4.198603 46 H 6.023175 4.220464 2.781736 2.169497 1.092031 47 H 6.795339 4.715416 3.510909 2.171545 1.092350 48 H 5.800454 4.242392 2.824845 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734912 6.613675 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227616 0.000000 21 C 4.716938 3.034781 2.503548 3.719592 1.400245 22 C 5.972919 4.411633 3.775463 2.453552 2.420878 23 C 6.316450 5.202727 4.266777 1.435443 2.792173 24 C 5.538474 4.939342 3.764796 2.453808 2.421005 25 C 4.155859 3.756630 2.486849 3.720129 1.399856 26 C 3.866640 6.243143 5.748639 10.259116 6.749721 27 C 4.882233 7.240982 6.555130 10.498760 7.364318 28 C 6.137906 8.534836 7.909164 11.834639 8.745842 29 C 6.585732 8.991404 8.551433 12.880097 9.539437 30 C 5.874168 8.214076 7.955374 12.694342 9.080014 31 C 4.527762 6.848251 6.598240 11.451559 7.747398 32 H 6.811816 8.020836 7.118474 8.895290 7.198247 33 H 5.697801 7.609178 7.193383 11.234729 8.049614 34 H 2.453235 4.195551 3.175781 7.072213 3.772567 35 H 2.120047 4.267285 4.329110 9.790089 5.699088 36 H 3.489722 1.079778 2.208769 6.611387 2.940053 37 H 4.822891 2.753568 2.729218 4.584751 2.161129 38 H 6.859532 5.077145 4.648624 2.675348 3.403678 39 H 6.179920 5.875684 4.633382 2.675759 3.403976 40 H 3.778627 4.023009 2.686495 4.593628 2.150926 41 H 4.904163 7.143615 6.283711 9.740892 6.905842 42 H 7.650924 10.059213 9.629278 13.898766 10.611343 43 H 6.517748 8.773108 8.654864 13.586051 9.854577 44 H 3.356432 5.095791 4.951333 9.788071 6.059562 45 H 2.579365 3.930774 3.508950 8.030046 4.423319 46 H 2.771822 4.805870 4.202489 8.590653 5.102969 47 H 2.697436 4.501063 4.416727 9.468505 5.611704 48 H 3.440353 5.716486 5.412537 10.249805 6.538552 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789221 2.426689 1.399139 0.000000 25 C 2.414384 2.789152 2.407578 1.386122 0.000000 26 C 8.006004 9.042610 8.998323 7.905033 6.702822 27 C 8.679144 9.581457 9.338051 8.132265 7.057048 28 C 10.062342 10.964766 10.698587 9.472661 8.421850 29 C 10.818471 11.820580 11.681278 10.510820 9.378513 30 C 10.293858 11.396505 11.419789 10.343433 9.121510 31 C 8.937351 10.064427 10.147880 9.122151 7.867830 32 H 7.956445 8.390020 8.114257 7.365411 6.877179 33 H 9.046811 10.005115 10.067375 9.182558 8.135146 34 H 5.091941 5.978572 5.818516 4.709418 3.527059 35 H 6.793377 8.061473 8.385742 7.534704 6.162451 36 H 2.942625 4.261968 5.272390 5.281480 4.281287 37 H 1.084400 2.133407 3.385694 3.873385 3.401967 38 H 2.146858 1.083862 2.157564 3.408461 3.872989 39 H 3.873195 3.408570 2.157005 1.083981 2.147641 40 H 3.395674 3.872704 3.390760 2.142451 1.083569 41 H 8.239358 9.026743 8.651400 7.392870 6.419490 42 H 11.896476 12.887442 12.720139 11.530037 10.419653 43 H 11.021415 12.176234 12.282878 11.252864 9.998203 44 H 6.996895 8.149239 8.469593 7.717653 6.493485 45 H 5.341657 6.429136 6.724710 6.024314 4.851536 46 H 6.461702 7.448857 7.319250 6.159582 4.928097 47 H 6.817025 7.974597 8.117500 7.145018 5.828651 48 H 7.844166 8.946316 8.938182 7.824794 6.542704 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825200 2.428898 1.384950 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720508 2.394061 1.384308 32 H 5.560182 5.493281 6.270954 7.038433 7.091802 33 H 3.049534 3.542895 3.917703 3.899497 3.446022 34 H 3.196782 3.609134 4.993479 5.876981 5.634950 35 H 2.758418 4.040122 4.998657 5.055695 4.099466 36 H 7.296790 8.316173 9.604991 10.031190 9.209380 37 H 8.304641 9.118487 10.487300 11.129046 10.480106 38 H 10.013934 10.597593 11.981779 12.807461 12.337666 39 H 8.132119 8.174921 9.462275 10.593241 10.567474 40 H 5.898394 6.137828 7.480903 8.486469 8.320487 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908179 3.404864 2.147681 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752547 3.992748 4.928283 4.987527 4.058877 45 H 3.461352 4.469158 5.690074 6.121620 5.430934 46 H 3.332385 3.678423 4.770686 5.476142 5.248311 47 H 4.010196 4.743018 5.666761 5.989977 5.425551 48 H 2.668761 3.205885 3.956693 4.270954 3.875643 31 32 33 34 35 31 C 0.000000 32 H 6.400376 0.000000 33 H 2.984003 4.162694 0.000000 34 H 4.434794 5.024616 4.939224 0.000000 35 H 2.823824 7.125646 4.718238 3.491065 0.000000 36 H 7.845906 8.834869 8.538049 5.235772 5.212361 37 H 9.101443 8.414217 9.218533 5.622418 6.806257 38 H 10.990953 9.136480 10.836890 6.999293 8.928250 39 H 9.422654 7.413296 9.462660 4.996018 8.072209 40 H 7.124814 6.524277 7.562857 2.752493 5.623855 41 H 3.367017 5.155038 4.125706 3.169520 4.522618 42 H 3.386795 7.796941 4.661503 6.930391 6.062985 43 H 2.135598 7.884391 3.962092 6.556523 4.572161 44 H 2.821544 5.160971 2.696457 3.633616 2.562778 45 H 4.113803 4.605197 3.796818 2.539772 3.070240 46 H 4.258949 7.389612 6.179858 2.648061 3.061398 47 H 4.432708 8.586349 6.758251 3.889287 2.512528 48 H 3.076785 7.833447 5.640683 3.743056 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336597 0.000000 38 H 4.726904 2.457403 0.000000 39 H 6.291845 4.957325 4.303441 0.000000 40 H 4.747468 4.298084 4.956549 2.472128 0.000000 41 H 8.219352 8.790209 10.065191 7.333035 5.455565 42 H 11.095115 12.212117 13.878829 11.571695 9.507908 43 H 9.719362 11.123963 13.085626 11.529303 9.238706 44 H 5.985894 7.000262 8.945445 8.242342 6.075911 45 H 4.836302 5.447314 7.241155 6.598879 4.561211 46 H 5.816731 6.899184 8.475802 6.380841 4.040750 47 H 5.393029 7.007436 8.908426 7.556039 5.157844 48 H 6.714301 8.125860 9.936820 8.085845 5.700279 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475552 5.984473 4.538682 0.000000 45 H 4.538521 7.176785 6.087470 1.771966 0.000000 46 H 3.518041 6.436023 6.082743 4.762084 4.411239 47 H 4.911896 6.909437 6.005980 4.907007 4.852960 48 H 3.563897 5.172194 4.573840 4.424165 4.756209 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319167 0.0729737 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4784580679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4360019186 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000000 -0.000005 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1741 1638. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2932 913. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000076 0.000001971 0.000001220 2 9 0.000000252 0.000001959 0.000001303 3 9 -0.000001919 -0.000000423 -0.000000418 4 8 -0.000000832 -0.000000387 -0.000000426 5 7 0.000001810 -0.000001247 0.000000125 6 7 0.000001084 -0.000000698 -0.000000324 7 7 0.000002209 -0.000001440 -0.000000519 8 7 -0.000000258 0.000000065 0.000000382 9 7 0.000000031 -0.000003118 -0.000001925 10 6 0.000002143 -0.000001752 -0.000000551 11 6 0.000001972 -0.000000125 0.000000095 12 6 0.000001212 0.000000810 0.000000626 13 6 0.000000510 0.000000011 0.000000583 14 6 -0.000000942 0.000001172 0.000000510 15 6 -0.000001771 0.000001231 0.000000334 16 6 -0.000000283 0.000001343 0.000000644 17 6 0.000000388 0.000001430 0.000000921 18 6 -0.000000105 0.000000396 0.000000018 19 6 -0.000000144 -0.000002541 -0.000001567 20 6 -0.000000124 -0.000000276 -0.000000306 21 6 0.000000405 -0.000000390 0.000000065 22 6 0.000000155 -0.000000854 -0.000000325 23 6 0.000000057 -0.000001791 -0.000001174 24 6 -0.000000578 -0.000001780 -0.000001571 25 6 -0.000000402 -0.000001084 -0.000000834 26 6 -0.000000443 0.000000637 0.000000230 27 6 -0.000001078 -0.000000011 -0.000000053 28 6 -0.000000349 -0.000000091 -0.000000776 29 6 -0.000001157 0.000000841 0.000000497 30 6 -0.000000373 0.000001398 0.000000821 31 6 0.000000223 0.000001108 0.000000427 32 1 0.000002263 -0.000002395 -0.000000952 33 1 0.000001694 -0.000000079 0.000000288 34 1 -0.000000400 -0.000000089 -0.000000442 35 1 -0.000000239 0.000001638 0.000001151 36 1 0.000000452 0.000001494 0.000000999 37 1 0.000001014 0.000000161 0.000000302 38 1 0.000000907 -0.000001072 -0.000000472 39 1 -0.000000971 -0.000002302 -0.000001651 40 1 -0.000001020 -0.000001056 -0.000000708 41 1 -0.000001040 -0.000000648 -0.000000548 42 1 -0.000000932 0.000000813 0.000000261 43 1 -0.000000043 0.000001901 0.000001204 44 1 0.000001389 0.000000720 0.000000935 45 1 0.000001120 0.000000286 0.000000322 46 1 -0.000001954 0.000000772 0.000000048 47 1 -0.000001943 0.000001970 0.000000718 48 1 -0.000001915 0.000001524 0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003118 RMS 0.000001096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000786 RMS 0.000000191 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 DE= -7.14D-11 DEPred=-7.87D-11 R= 9.07D-01 Trust test= 9.07D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00268 0.00380 0.00635 0.00808 Eigenvalues --- 0.00870 0.00962 0.01169 0.01424 0.01615 Eigenvalues --- 0.01785 0.01846 0.01918 0.02023 0.02063 Eigenvalues --- 0.02125 0.02148 0.02170 0.02191 0.02206 Eigenvalues --- 0.02216 0.02227 0.02243 0.02248 0.02257 Eigenvalues --- 0.02259 0.02288 0.02336 0.02368 0.02476 Eigenvalues --- 0.02541 0.02760 0.03201 0.03418 0.04366 Eigenvalues --- 0.04762 0.04892 0.05101 0.05312 0.05611 Eigenvalues --- 0.05627 0.06009 0.06500 0.06706 0.07327 Eigenvalues --- 0.07795 0.08397 0.08825 0.09349 0.13061 Eigenvalues --- 0.14143 0.15292 0.15352 0.15561 0.15758 Eigenvalues --- 0.15957 0.15988 0.15993 0.16008 0.16010 Eigenvalues --- 0.16019 0.16054 0.16087 0.16709 0.18364 Eigenvalues --- 0.18576 0.19789 0.21039 0.21742 0.22007 Eigenvalues --- 0.22341 0.22943 0.23249 0.23562 0.23890 Eigenvalues --- 0.24139 0.24511 0.24640 0.24849 0.25006 Eigenvalues --- 0.25217 0.25658 0.25726 0.26136 0.26724 Eigenvalues --- 0.28282 0.29266 0.29841 0.30688 0.31267 Eigenvalues --- 0.33250 0.33503 0.34247 0.34555 0.34612 Eigenvalues --- 0.34698 0.34798 0.34971 0.35189 0.35470 Eigenvalues --- 0.35504 0.35562 0.35589 0.35635 0.35733 Eigenvalues --- 0.35966 0.36048 0.36235 0.36294 0.37609 Eigenvalues --- 0.38975 0.40547 0.41320 0.42390 0.42925 Eigenvalues --- 0.43172 0.43917 0.44258 0.45785 0.45969 Eigenvalues --- 0.46588 0.47025 0.47210 0.47737 0.47895 Eigenvalues --- 0.48231 0.48731 0.49976 0.50680 0.52414 Eigenvalues --- 0.53139 0.53969 0.54282 0.56330 0.59924 Eigenvalues --- 0.63184 0.67769 1.27062 Eigenvalue 1 is 1.65D-08 Eigenvector: D76 D17 D75 D74 D73 1 0.25618 0.23807 0.23773 0.23097 0.21252 D12 D32 D63 D27 D2 1 -0.20999 -0.19889 -0.18784 -0.17707 0.17696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-2.22461583D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.43840 0.44391 0.05852 0.02927 0.02990 Iteration 1 RMS(Cart)= 0.00002258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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0.00000 0.00000 -3.11601 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13509 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10964 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02718 0.00000 0.00000 0.00000 0.00000 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02217 0.00000 0.00000 -0.00001 -0.00001 -0.02217 D106 3.10870 0.00000 0.00000 0.00000 0.00000 3.10870 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13177 0.00000 0.00000 0.00001 0.00001 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.742030D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927632 6.677171 2 9 0 -2.007188 10.812285 2.835648 3 9 0 2.411870 9.469654 -0.000235 4 8 0 1.072973 8.393472 4.471038 5 7 0 1.117281 11.169586 5.084515 6 7 0 2.151569 10.906455 5.915101 7 7 0 2.699979 12.550459 4.462577 8 7 0 -0.511361 7.358199 6.486202 9 7 0 3.789787 4.281981 11.978672 10 6 0 3.071498 11.759061 5.503604 11 6 0 1.464416 12.145025 4.227275 12 6 0 -0.104913 10.396136 5.145252 13 6 0 -0.064517 9.169032 4.193350 14 6 0 -1.365198 8.319404 4.372105 15 6 0 -1.373707 7.104194 3.433489 16 6 0 -1.499354 7.859276 5.800306 17 6 0 -2.209254 7.235639 8.040488 18 6 0 -0.890927 7.007119 7.765303 19 6 0 2.997871 4.744337 11.268490 20 6 0 0.109712 6.429030 8.681389 21 6 0 -0.108372 6.398522 10.064210 22 6 0 0.832847 5.843698 10.916364 23 6 0 2.017542 5.316262 10.389653 24 6 0 2.251317 5.349014 9.010572 25 6 0 1.300639 5.902666 8.167354 26 6 0 0.062355 9.652423 2.751279 27 6 0 1.187881 9.325565 1.997034 28 6 0 1.313117 9.799820 0.701473 29 6 0 0.352748 10.600383 0.105756 30 6 0 -0.775793 10.932632 0.846840 31 6 0 -0.899415 10.457759 2.141260 32 1 0 4.042473 11.816359 5.974909 33 1 0 0.795179 12.524352 3.468549 34 1 0 0.904879 7.946745 5.320362 35 1 0 -2.219827 8.956964 4.135793 36 1 0 -2.757766 7.022003 8.945704 37 1 0 -1.011552 6.825655 10.485809 38 1 0 0.658265 5.825550 11.985920 39 1 0 3.170051 4.940534 8.605495 40 1 0 1.475470 5.924346 7.098203 41 1 0 1.961238 8.705595 2.430036 42 1 0 0.485231 10.953948 -0.909467 43 1 0 -1.559158 11.555882 0.432563 44 1 0 -0.946188 11.045213 4.900579 45 1 0 -0.210402 10.061422 6.177544 46 1 0 -0.494478 6.482353 3.614603 47 1 0 -2.270266 6.502766 3.599908 48 1 0 -1.365014 7.426600 2.389914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904095 0.000000 3 F 8.727951 5.419683 0.000000 4 O 4.649232 4.244119 4.789895 0.000000 5 N 5.471784 3.866183 5.515471 2.843436 0.000000 6 N 5.993305 5.175631 6.092894 3.092535 1.352354 7 N 7.660538 5.274993 5.430567 4.464052 2.190559 8 N 2.553187 5.243544 7.421414 2.764560 4.375371 9 N 9.348879 12.642969 13.126493 8.980535 10.104989 10 C 7.268703 5.814415 5.997395 4.048146 2.083766 11 C 6.607274 3.970497 5.091868 3.779788 1.344189 12 C 4.096433 3.020943 5.802465 2.419224 1.447644 13 C 4.035576 2.884026 4.879449 1.404452 2.488582 14 C 2.848900 2.997884 5.891237 2.441301 3.846267 15 C 3.717703 3.809023 5.631737 2.953809 5.045624 16 C 1.733276 4.215134 7.178947 2.944348 4.279871 17 C 1.718020 6.318512 9.539332 4.985436 5.939659 18 C 2.539620 6.326675 8.790684 4.078119 5.342813 19 C 8.191638 11.531844 12.233405 7.951527 9.113835 20 C 3.986089 7.607028 9.482401 4.744888 6.035360 21 C 4.704330 8.679799 10.820191 6.054666 7.004473 22 C 6.078642 9.902052 11.610901 6.935506 7.902940 23 C 6.760645 10.171907 11.196246 6.737317 7.950871 24 C 6.292523 9.279648 9.909596 5.591475 7.111893 25 C 4.975502 7.967005 8.981523 4.463037 6.105569 26 C 5.265180 2.373901 3.622769 2.358787 2.976347 27 C 6.429372 3.622440 2.346912 2.646260 3.596934 28 C 7.599727 4.074827 1.344865 4.030522 4.596267 29 C 7.843498 3.614763 2.351546 4.944175 5.069176 30 C 6.923753 2.342259 3.608190 4.795840 4.647340 31 C 5.599885 1.354630 4.065337 3.685032 3.638202 32 H 8.069191 6.889232 6.623310 4.774486 3.125358 33 H 6.765696 3.344397 4.896666 4.259851 2.133187 34 H 4.127225 4.781763 5.735768 0.974255 3.238432 35 H 2.848818 2.275481 6.230747 3.357446 4.114859 36 H 2.453914 7.229273 10.618190 6.047985 6.864926 37 H 4.432361 8.683863 11.343178 6.555972 7.250907 38 H 6.777358 10.756377 12.650002 7.952337 8.740641 39 H 7.114996 9.724834 9.754299 5.780506 7.443941 40 H 4.914953 7.361401 7.989610 3.627752 5.629901 41 H 6.571672 4.511215 2.587097 2.247693 3.718840 42 H 8.877672 4.500901 2.596492 5.987596 6.031071 43 H 7.363079 2.555090 4.506521 5.765260 5.380819 44 H 4.130935 2.333220 6.146293 3.360542 2.075381 45 H 3.541890 3.867881 6.737319 2.709479 2.045846 46 H 4.208357 4.652244 5.517054 2.615867 5.169968 47 H 3.467274 4.384662 6.609528 3.938386 5.954725 48 H 4.613201 3.474757 4.914442 3.348089 5.237615 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472971 6.431744 0.000000 9 N 9.128763 11.227070 7.624317 0.000000 10 C 1.320052 1.359440 5.759337 9.917115 0.000000 11 C 2.203405 1.321499 5.649792 11.283571 2.088229 12 C 2.438197 3.602023 3.345506 9.962290 3.474992 13 C 3.300621 4.375953 2.955665 9.967455 4.273126 14 C 4.630477 5.868191 2.474340 10.036658 5.726761 15 C 5.748318 6.878644 3.182329 10.375293 6.761140 16 C 4.756860 6.436701 1.302944 8.885058 6.015733 17 C 6.083497 8.071513 2.305140 7.760276 7.401585 18 C 5.280610 7.384526 1.379647 6.862066 6.587643 19 C 8.206504 10.360731 6.482072 1.159855 9.079961 20 C 5.645251 7.872722 2.463317 5.387471 6.876025 21 C 6.530230 8.781313 3.726328 4.831207 7.723088 22 C 7.237622 9.493061 4.871031 3.508697 8.324726 23 C 7.161692 9.377076 5.079546 2.595298 8.154382 24 C 6.362157 8.529148 4.247547 3.509283 7.352566 25 C 5.552894 7.738003 2.868483 4.832041 6.672996 26 C 3.993392 4.276004 4.420663 11.308412 4.590006 27 C 4.333492 4.331891 5.187540 11.482192 4.665399 28 C 5.395328 4.861615 6.538603 12.796705 5.476404 29 C 6.089165 5.319227 7.208920 13.881699 6.153934 30 C 5.852982 5.269906 6.681983 13.747486 6.096728 31 C 4.873572 4.766921 5.351297 12.526114 5.363478 32 H 2.099290 2.151359 6.393278 9.637212 1.080834 33 H 3.231564 2.148729 6.123922 12.219925 3.147817 34 H 3.266164 5.015213 1.926474 8.129347 4.388800 35 H 5.106423 6.101187 3.316523 10.930767 6.141725 36 H 6.955220 8.969349 3.347912 7.718618 8.262450 37 H 6.895625 9.100999 4.065791 5.634872 8.113702 38 H 8.056078 10.295324 5.827859 3.491287 9.113214 39 H 6.623273 8.677310 4.887668 3.492290 7.491579 40 H 5.165099 7.235421 2.525466 5.645565 6.255713 41 H 4.126219 4.411342 4.937783 10.681218 4.472489 42 H 7.025217 6.026011 8.283630 14.884199 6.961643 43 H 6.652028 5.947305 7.440764 14.657199 6.870205 44 H 3.262608 3.968897 4.036997 10.875209 4.124927 45 H 2.522274 4.196038 2.737382 9.113536 3.755934 46 H 5.645045 6.909814 3.002245 9.651643 6.642903 47 H 6.656216 7.875412 3.486575 10.576380 7.732215 48 H 6.074758 6.861052 4.184851 11.331588 6.938871 11 12 13 14 15 11 C 0.000000 12 C 2.522715 0.000000 13 C 3.345941 1.553555 0.000000 14 C 4.760574 2.549291 1.563839 0.000000 15 C 5.839094 3.921333 2.560259 1.535516 0.000000 16 C 5.442978 2.968033 2.521215 1.506477 2.487521 17 C 7.220701 4.774870 4.810237 3.917143 4.684001 18 C 6.668085 4.355217 4.256250 3.668898 4.359715 19 C 10.329588 8.891802 8.888968 8.909411 9.277223 20 C 7.372039 5.318671 5.261222 4.931410 5.495165 21 C 8.340610 6.338539 6.491890 6.137545 6.787157 22 C 9.211381 7.410117 7.553941 7.334020 7.902604 23 C 9.214817 7.603530 7.587685 7.528125 7.942637 24 C 8.347749 6.779820 6.569722 6.589216 6.879339 25 C 7.383637 5.594636 5.322171 5.229840 5.568238 26 C 3.218292 2.512408 1.526215 2.538094 3.003524 27 C 3.605524 3.567732 2.533141 3.629260 3.682339 28 C 4.237235 4.702507 3.806439 4.778969 4.685012 29 C 4.539674 5.064355 4.351012 5.133803 5.126187 30 C 4.232703 4.383406 3.849069 4.427624 4.658883 31 C 3.575755 3.107893 2.562996 3.125090 3.625081 32 H 3.131873 4.461633 5.200928 6.636307 7.615662 33 H 1.080478 2.854961 3.538727 4.813027 5.838100 34 H 4.374183 2.655157 1.924544 2.488235 3.076059 35 H 4.872962 2.750106 2.166483 1.092116 2.154509 36 H 8.144676 5.732873 5.869258 4.953817 5.683915 37 H 8.578775 6.487826 6.781101 6.303470 7.067104 38 H 10.039035 8.262412 8.510313 8.263407 8.883013 39 H 8.601320 7.243084 6.914452 7.064477 7.216426 40 H 6.851219 5.129185 4.619276 4.608395 4.789570 41 H 3.912362 3.807795 2.725387 3.871169 3.833179 42 H 5.363169 6.108932 5.433866 6.185460 6.094056 43 H 4.887630 5.066485 4.698354 5.102195 5.371915 44 H 2.733851 1.090371 2.190336 2.808003 4.226908 45 H 3.309074 1.090316 2.180520 2.761845 4.198609 46 H 6.023163 4.220467 2.781737 2.169498 1.092031 47 H 6.795331 4.715418 3.510908 2.171546 1.092351 48 H 5.800440 4.242392 2.824845 2.173979 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431316 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734915 6.613678 5.702215 0.000000 20 C 3.596573 2.537514 1.474680 4.227617 0.000000 21 C 4.716938 3.034785 2.503549 3.719592 1.400245 22 C 5.972919 4.411637 3.775465 2.453552 2.420878 23 C 6.316453 5.202729 4.266779 1.435443 2.792173 24 C 5.538479 4.939343 3.764798 2.453808 2.421005 25 C 4.155863 3.756629 2.486850 3.720130 1.399856 26 C 3.866637 6.243139 5.748636 10.259115 6.749719 27 C 4.882224 7.240970 6.555116 10.498743 7.364303 28 C 6.137900 8.534827 7.909152 11.834617 8.745826 29 C 6.585731 8.991403 8.551428 12.880085 9.539430 30 C 5.874171 8.214082 7.955378 12.694342 9.080017 31 C 4.527766 6.848258 6.598246 11.451566 7.747405 32 H 6.811816 8.020828 7.118477 8.895318 7.198259 33 H 5.697799 7.609187 7.193393 11.234749 8.049628 34 H 2.453229 4.195543 3.175775 7.072217 3.772565 35 H 2.120048 4.267284 4.329111 9.790095 5.699091 36 H 3.489721 1.079778 2.208768 6.611388 2.940053 37 H 4.822889 2.753574 2.729219 4.584751 2.161129 38 H 6.859532 5.077150 4.648625 2.675347 3.403678 39 H 6.179925 5.875684 4.633383 2.675759 3.403976 40 H 3.778633 4.023007 2.686495 4.593628 2.150925 41 H 4.904149 7.143595 6.283688 9.740865 6.905817 42 H 7.650924 10.059213 9.629273 13.898751 10.611334 43 H 6.517755 8.773121 8.654874 13.586058 9.854586 44 H 3.356441 5.095804 4.951353 9.788101 6.059586 45 H 2.579370 3.930778 3.508968 8.030077 4.423345 46 H 2.771821 4.805867 4.202483 8.590646 5.102961 47 H 2.697439 4.501064 4.416725 9.468500 5.611700 48 H 3.440353 5.716485 5.412534 10.249801 6.538549 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789221 2.426688 1.399138 0.000000 25 C 2.414384 2.789151 2.407578 1.386122 0.000000 26 C 8.005996 9.042603 8.998322 7.905038 6.702828 27 C 8.679123 9.581435 9.338034 8.132254 7.057039 28 C 10.062322 10.964743 10.698567 9.472646 8.421838 29 C 10.818460 11.820567 11.681267 10.510813 9.378508 30 C 10.293858 11.396504 11.419790 10.343438 9.121516 31 C 8.937354 10.064430 10.147887 9.122162 7.867842 32 H 7.956434 8.390015 8.114281 7.365462 6.877225 33 H 9.046820 10.005125 10.067393 9.182583 8.135170 34 H 5.091931 5.978565 5.818519 4.709432 3.527074 35 H 6.793378 8.061475 8.385748 7.534712 6.162459 36 H 2.942630 4.261972 5.272391 5.281477 4.281284 37 H 1.084400 2.133407 3.385694 3.873385 3.401966 38 H 2.146858 1.083863 2.157563 3.408460 3.872988 39 H 3.873195 3.408569 2.157004 1.083981 2.147642 40 H 3.395674 3.872703 3.390760 2.142452 1.083569 41 H 8.239326 9.026710 8.651373 7.392851 6.419473 42 H 11.896464 12.887428 12.720125 11.530027 10.419646 43 H 11.021423 12.176240 12.282885 11.252873 9.998214 44 H 6.996910 8.149257 8.469622 7.717691 6.493523 45 H 5.341668 6.429151 6.724740 6.024358 4.851581 46 H 6.461698 7.448852 7.319243 6.159572 4.928086 47 H 6.817026 7.974598 8.117495 7.145008 5.828640 48 H 7.844164 8.946314 8.938178 7.824789 6.542698 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443014 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384308 32 H 5.560193 5.493290 6.270960 7.038439 7.091809 33 H 3.049505 3.542854 3.917658 3.899459 3.445996 34 H 3.196775 3.609119 4.993465 5.876969 5.634943 35 H 2.758424 4.040128 4.998666 5.055707 4.099478 36 H 7.296786 8.316161 9.604983 10.031190 9.209388 37 H 8.304628 9.118462 10.487278 11.129034 10.480104 38 H 10.013924 10.597567 11.981754 12.807446 12.337663 39 H 8.132129 8.174916 9.462264 10.593236 10.567481 40 H 5.898407 6.137827 7.480897 8.486468 8.320496 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147681 1.083161 2.162232 43 H 3.410118 3.868864 3.377281 2.162213 1.083387 44 H 2.752546 3.992745 4.928281 4.987528 4.058880 45 H 3.461354 4.469155 5.690071 6.121620 5.430938 46 H 3.332377 3.678411 4.770673 5.476127 5.248298 47 H 4.010191 4.743014 5.666757 5.989972 5.425546 48 H 2.668756 3.205884 3.956690 4.270947 3.875632 31 32 33 34 35 31 C 0.000000 32 H 6.400384 0.000000 33 H 2.983982 4.162693 0.000000 34 H 4.434790 5.024623 4.939204 0.000000 35 H 2.823834 7.125650 4.718235 3.491065 0.000000 36 H 7.845913 8.834857 8.538061 5.235763 5.212359 37 H 9.101443 8.414185 9.218534 5.622401 6.806255 38 H 10.990954 9.136460 10.836896 6.999282 8.928251 39 H 9.422668 7.413371 9.462692 4.996039 8.072219 40 H 7.124830 6.524347 7.562888 2.752524 5.623866 41 H 3.367017 5.155047 4.125664 3.169501 4.522621 42 H 3.386795 7.796946 4.661466 6.930379 6.062998 43 H 2.135598 7.884397 3.962076 6.556518 4.572174 44 H 2.821548 5.160968 2.696465 3.633616 2.562779 45 H 4.113808 4.605194 3.796824 2.539778 3.070238 46 H 4.258940 7.389627 6.179830 2.648067 3.061399 47 H 4.432704 8.586359 6.758233 3.889291 2.512529 48 H 3.076774 7.833459 5.640653 3.743059 2.474028 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.726911 2.457404 0.000000 39 H 6.291841 4.957325 4.303440 0.000000 40 H 4.747462 4.298083 4.956548 2.472128 0.000000 41 H 8.219331 8.790173 10.065154 7.333022 5.455557 42 H 11.095116 12.212104 13.878812 11.571686 9.507905 43 H 9.719376 11.123969 13.085631 11.529313 9.238718 44 H 5.985905 7.000267 8.945457 8.242386 6.075957 45 H 4.836304 5.447309 7.241162 6.598932 4.561269 46 H 5.816729 6.899181 8.475799 6.380829 4.040735 47 H 5.393032 7.007443 8.908429 7.556025 5.157827 48 H 6.714301 8.125860 9.936818 8.085838 5.700272 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475547 5.984474 4.538687 0.000000 45 H 4.538514 7.176785 6.087476 1.771966 0.000000 46 H 3.518032 6.436008 6.082731 4.762086 4.411247 47 H 4.911892 6.909432 6.005974 4.907010 4.852966 48 H 3.563901 5.172186 4.573826 4.424163 4.756213 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319161 0.0729737 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4782126434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4357564690 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000003 0.000005 -0.000007 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1364 257. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2908 1512. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000333 0.000001480 0.000001650 2 9 0.000000562 0.000002038 0.000001752 3 9 -0.000001675 -0.000000484 -0.000000600 4 8 -0.000000011 0.000000357 0.000000428 5 7 0.000001666 -0.000000623 0.000000667 6 7 0.000001537 -0.000001428 -0.000000619 7 7 0.000001371 -0.000000277 0.000000594 8 7 0.000000165 0.000000094 -0.000000087 9 7 0.000000113 -0.000003322 -0.000001709 10 6 0.000002623 -0.000002272 -0.000001055 11 6 0.000002136 -0.000001212 -0.000001129 12 6 0.000001245 0.000000894 0.000000185 13 6 0.000000562 -0.000000376 0.000000100 14 6 -0.000000588 0.000001596 0.000000462 15 6 -0.000002082 0.000001046 0.000000334 16 6 -0.000000725 0.000001053 0.000000918 17 6 0.000000174 0.000001317 0.000001298 18 6 -0.000000355 0.000000774 0.000000200 19 6 -0.000000248 -0.000002168 -0.000001926 20 6 -0.000000307 -0.000000268 -0.000000338 21 6 0.000000300 -0.000000112 0.000000080 22 6 -0.000000124 -0.000000927 -0.000000185 23 6 0.000000063 -0.000001993 -0.000001045 24 6 -0.000000443 -0.000001710 -0.000001853 25 6 -0.000000447 -0.000000953 -0.000000850 26 6 -0.000000470 0.000001373 -0.000000316 27 6 -0.000000663 0.000000206 -0.000000575 28 6 -0.000001120 0.000000035 -0.000000528 29 6 -0.000000840 0.000000878 0.000000633 30 6 -0.000000224 0.000001463 0.000000413 31 6 -0.000000229 0.000000732 0.000000122 32 1 0.000002261 -0.000002520 -0.000000935 33 1 0.000001826 -0.000000008 0.000000564 34 1 -0.000000471 -0.000001036 0.000000526 35 1 -0.000000139 0.000001542 0.000001138 36 1 0.000000317 0.000001420 0.000001121 37 1 0.000000977 0.000000021 0.000000275 38 1 0.000000781 -0.000001129 -0.000000543 39 1 -0.000000976 -0.000002219 -0.000001708 40 1 -0.000000910 -0.000000964 -0.000000902 41 1 -0.000001288 -0.000000444 -0.000000791 42 1 -0.000000950 0.000000802 0.000000267 43 1 -0.000000071 0.000001914 0.000001201 44 1 0.000000955 0.000000569 0.000001016 45 1 0.000001111 0.000000252 0.000000226 46 1 -0.000001910 0.000000869 0.000000130 47 1 -0.000001880 0.000002099 0.000000788 48 1 -0.000001931 0.000001622 0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003322 RMS 0.000001130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001777 RMS 0.000000304 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 DE= 5.41D-11 DEPred=-4.74D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00273 0.00341 0.00498 0.00816 Eigenvalues --- 0.00872 0.00897 0.01313 0.01602 0.01724 Eigenvalues --- 0.01850 0.01890 0.01939 0.01951 0.02092 Eigenvalues --- 0.02133 0.02156 0.02174 0.02203 0.02218 Eigenvalues --- 0.02227 0.02234 0.02244 0.02251 0.02260 Eigenvalues --- 0.02286 0.02291 0.02385 0.02445 0.02523 Eigenvalues --- 0.02832 0.03051 0.03359 0.04328 0.04690 Eigenvalues --- 0.04789 0.05036 0.05403 0.05525 0.05593 Eigenvalues --- 0.05667 0.06047 0.06545 0.06607 0.07608 Eigenvalues --- 0.07812 0.08419 0.08824 0.09450 0.12604 Eigenvalues --- 0.14434 0.15090 0.15393 0.15524 0.15842 Eigenvalues --- 0.15917 0.15975 0.15996 0.16008 0.16011 Eigenvalues --- 0.16016 0.16047 0.16074 0.16842 0.18148 Eigenvalues --- 0.18525 0.19414 0.20943 0.21944 0.22008 Eigenvalues --- 0.22447 0.22910 0.23160 0.23598 0.23708 Eigenvalues --- 0.24379 0.24532 0.24662 0.24862 0.25018 Eigenvalues --- 0.25172 0.25638 0.25920 0.26088 0.26826 Eigenvalues --- 0.29127 0.29417 0.29810 0.30359 0.32905 Eigenvalues --- 0.33402 0.33646 0.34319 0.34577 0.34631 Eigenvalues --- 0.34750 0.34819 0.34975 0.35216 0.35461 Eigenvalues --- 0.35504 0.35562 0.35572 0.35623 0.35866 Eigenvalues --- 0.35985 0.36096 0.36185 0.36534 0.38774 Eigenvalues --- 0.38809 0.40079 0.41443 0.42347 0.42953 Eigenvalues --- 0.43411 0.44107 0.44728 0.45908 0.46271 Eigenvalues --- 0.46674 0.47069 0.47115 0.47666 0.48213 Eigenvalues --- 0.48256 0.49183 0.51042 0.51585 0.52554 Eigenvalues --- 0.53134 0.54108 0.54528 0.56158 0.59859 Eigenvalues --- 0.63204 0.67941 1.26903 Eigenvalue 1 is 5.24D-08 Eigenvector: D74 D76 D73 D63 D75 1 -0.27719 -0.27283 -0.25624 0.25353 -0.25188 D65 D67 D16 D15 D32 1 0.21697 0.21478 0.21141 0.20869 0.18442 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-5.66977537D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02266 0.21211 0.44907 0.24734 0.06882 Iteration 1 RMS(Cart)= 0.00002840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64534 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00001 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86024 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00001 0.00000 0.00001 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15197 0.00000 0.00000 0.00000 0.00000 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14191 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12762 0.00000 0.00001 0.00001 0.00001 3.12763 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11308 0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.26405 0.00000 0.00000 -0.00001 0.00000 1.26405 D6 -0.84942 0.00000 0.00001 0.00000 0.00000 -0.84942 D7 -2.95043 0.00000 0.00000 -0.00001 -0.00001 -2.95043 D8 0.00509 0.00000 0.00000 0.00000 0.00000 0.00509 D9 3.08664 0.00000 0.00001 0.00000 0.00001 3.08665 D10 -0.00610 0.00000 -0.00001 0.00000 -0.00001 -0.00611 D11 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14019 D12 -3.08128 0.00000 -0.00001 0.00000 -0.00002 -3.08130 D13 0.06781 0.00000 -0.00001 0.00000 -0.00001 0.06780 D14 -1.58287 0.00000 0.00001 0.00000 0.00000 -1.58287 D15 2.55868 0.00000 0.00000 -0.00001 -0.00001 2.55868 D16 0.51496 0.00000 0.00000 -0.00001 -0.00001 0.51496 D17 1.48567 0.00000 0.00001 -0.00001 0.00001 1.48568 D18 -0.65596 0.00000 0.00001 -0.00001 0.00000 -0.65596 D19 -2.69968 0.00000 0.00001 -0.00001 0.00000 -2.69968 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 -0.00001 0.00000 -0.00001 -0.00087 D23 -3.13535 0.00000 0.00000 0.00000 0.00000 -3.13535 D24 0.00413 0.00000 0.00001 0.00000 0.00001 0.00414 D25 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D26 -0.00852 0.00000 0.00000 0.00000 0.00000 -0.00852 D27 -3.13583 0.00000 -0.00001 -0.00001 -0.00001 -3.13585 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D30 0.95245 0.00000 -0.00001 0.00000 -0.00002 0.95244 D31 3.07461 0.00000 -0.00001 -0.00001 -0.00002 3.07459 D32 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0.00000 0.00001 2.04342 D51 -1.06627 0.00000 0.00001 0.00000 0.00001 -1.06626 D52 -2.13107 0.00000 0.00000 0.00000 0.00000 -2.13107 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00701 0.00000 -0.00001 0.00000 0.00000 1.00700 D55 3.10349 0.00000 -0.00001 0.00000 0.00000 3.10348 D56 -1.08917 0.00000 0.00000 0.00000 0.00000 -1.08917 D57 -1.13158 0.00000 -0.00001 0.00000 -0.00001 -1.13159 D58 0.96490 0.00000 -0.00001 0.00000 0.00000 0.96489 D59 3.05543 0.00000 0.00000 0.00000 0.00000 3.05542 D60 3.08497 0.00000 0.00000 0.00000 0.00000 3.08497 D61 -1.10174 0.00000 0.00000 0.00000 0.00000 -1.10174 D62 0.98879 0.00000 0.00000 0.00000 0.00000 0.98879 D63 2.36967 0.00000 0.00000 -0.00002 -0.00002 2.36965 D64 -0.78750 0.00000 0.00000 -0.00001 -0.00001 -0.78750 D65 -1.76459 0.00000 0.00000 -0.00001 -0.00001 -1.76460 D66 1.36143 0.00000 0.00000 0.00000 0.00000 1.36142 D67 0.30964 0.00000 0.00000 -0.00001 -0.00002 0.30963 D68 -2.84753 0.00000 0.00000 0.00000 0.00000 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10444 0.00000 0.00000 0.00000 0.00000 3.10443 D72 -0.02645 0.00000 0.00000 0.00000 0.00000 -0.02645 D73 2.83197 0.00000 0.00002 0.00001 0.00003 2.83200 D74 -0.30742 0.00000 0.00002 0.00001 0.00003 -0.30739 D75 -0.32082 0.00000 0.00002 0.00001 0.00003 -0.32080 D76 2.82298 0.00000 0.00002 0.00001 0.00003 2.82301 D77 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D78 -0.02757 0.00000 0.00000 0.00000 0.00000 -0.02757 D79 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D80 3.11182 0.00000 0.00000 0.00000 0.00000 3.11183 D81 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D82 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D83 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D84 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13920 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11601 0.00000 0.00000 0.00000 0.00000 -3.11601 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00604 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00403 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14072 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10964 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02718 0.00000 0.00000 0.00000 0.00000 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02217 0.00000 0.00001 0.00000 0.00001 -0.02217 D106 3.10870 0.00000 0.00000 0.00000 0.00000 3.10870 D107 -3.13280 0.00000 0.00000 0.00000 0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 -0.00001 0.00000 -0.00001 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.148312D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992897 7.927646 6.677168 2 9 0 -2.007186 10.812290 2.835660 3 9 0 2.411846 9.469669 -0.000267 4 8 0 1.072978 8.393462 4.471026 5 7 0 1.117289 11.169554 5.084528 6 7 0 2.151560 10.906405 5.915127 7 7 0 2.700002 12.550430 4.462639 8 7 0 -0.511364 7.358187 6.486192 9 7 0 3.789796 4.282018 11.978673 10 6 0 3.071501 11.759012 5.503659 11 6 0 1.464445 12.145000 4.227303 12 6 0 -0.104913 10.396116 5.145243 13 6 0 -0.064514 9.169016 4.193337 14 6 0 -1.365196 8.319388 4.372092 15 6 0 -1.373706 7.104175 3.433479 16 6 0 -1.499356 7.859265 5.800295 17 6 0 -2.209250 7.235666 8.040491 18 6 0 -0.890927 7.007130 7.765299 19 6 0 2.997878 4.744369 11.268489 20 6 0 0.109712 6.429045 8.681386 21 6 0 -0.108379 6.398527 10.064206 22 6 0 0.832841 5.843706 10.916361 23 6 0 2.017546 5.316288 10.389651 24 6 0 2.251327 5.349051 9.010570 25 6 0 1.300647 5.902697 8.167352 26 6 0 0.062351 9.652420 2.751266 27 6 0 1.187871 9.325565 1.997010 28 6 0 1.313099 9.799832 0.701451 29 6 0 0.352729 10.600404 0.105749 30 6 0 -0.775807 10.932648 0.846843 31 6 0 -0.899422 10.457762 2.141259 32 1 0 4.042466 11.816298 5.974985 33 1 0 0.795223 12.524340 3.468571 34 1 0 0.904887 7.946734 5.320352 35 1 0 -2.219825 8.956947 4.135778 36 1 0 -2.757760 7.022047 8.945712 37 1 0 -1.011565 6.825647 10.485804 38 1 0 0.658255 5.825549 11.985916 39 1 0 3.170068 4.940585 8.605495 40 1 0 1.475483 5.924386 7.098202 41 1 0 1.961228 8.705590 2.430000 42 1 0 0.485207 10.953978 -0.909471 43 1 0 -1.559173 11.555905 0.432578 44 1 0 -0.946184 11.045198 4.900569 45 1 0 -0.210415 10.061394 6.177531 46 1 0 -0.494476 6.482337 3.614594 47 1 0 -2.270265 6.502747 3.599903 48 1 0 -1.365015 7.426580 2.389904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904078 0.000000 3 F 8.727957 5.419683 0.000000 4 O 4.649235 4.244121 4.789912 0.000000 5 N 5.471754 3.866184 5.515490 2.843419 0.000000 6 N 5.993259 5.175629 6.092935 3.092515 1.352353 7 N 7.660507 5.275017 5.430622 4.464041 2.190559 8 N 2.553187 5.243538 7.421432 2.764566 4.375350 9 N 9.348876 12.642947 13.126518 8.980525 10.104933 10 C 7.268660 5.814427 5.997453 4.048130 2.083765 11 C 6.607254 3.970517 5.091887 3.779773 1.344190 12 C 4.096412 3.020929 5.802470 2.419219 1.447643 13 C 4.035573 2.884026 4.879453 1.404452 2.488580 14 C 2.848903 2.997888 5.891241 2.441304 3.846263 15 C 3.717715 3.809042 5.631748 2.953816 5.045624 16 C 1.733277 4.215128 7.178957 2.944355 4.279855 17 C 1.718019 6.318492 9.539345 4.985438 5.939617 18 C 2.539618 6.326659 8.790701 4.078122 5.342774 19 C 8.191634 11.531822 12.233428 7.951517 9.113780 20 C 3.986086 7.607010 9.482421 4.744886 6.035314 21 C 4.704325 8.679783 10.820215 6.054670 7.004438 22 C 6.078638 9.902035 11.610927 6.935507 7.902900 23 C 6.760641 10.171887 11.196269 6.737309 7.950818 24 C 6.292520 9.279624 9.909614 5.591458 7.111828 25 C 4.975499 7.966982 8.981540 4.463023 6.105506 26 C 5.265178 2.373901 3.622769 2.358795 2.976357 27 C 6.429376 3.622440 2.346912 2.646275 3.596949 28 C 7.599729 4.074827 1.344864 4.030537 4.596286 29 C 7.843494 3.614763 2.351545 4.944188 5.069193 30 C 6.923743 2.342259 3.608190 4.795850 4.647355 31 C 5.599876 1.354631 4.065336 3.685039 3.638214 32 H 8.069140 6.889244 6.623385 4.774470 3.125357 33 H 6.765689 3.344426 4.896665 4.259838 2.133188 34 H 4.127231 4.781764 5.735786 0.974256 3.238409 35 H 2.848818 2.275482 6.230740 3.357448 4.114861 36 H 2.453913 7.229249 10.618203 6.047987 6.864879 37 H 4.432356 8.683851 11.343204 6.555983 7.250884 38 H 6.777354 10.756362 12.650030 7.952342 8.740609 39 H 7.114993 9.724807 9.754314 5.780483 7.443868 40 H 4.914951 7.361375 7.989623 3.627726 5.629829 41 H 6.571681 4.511215 2.587098 2.247710 3.718853 42 H 8.877669 4.500901 2.596491 5.987610 6.031088 43 H 7.363066 2.555090 4.506520 5.765269 5.380832 44 H 4.130917 2.333199 6.146288 3.360540 2.075385 45 H 3.541853 3.867859 6.737328 2.709476 2.045842 46 H 4.208371 4.652260 5.517072 2.615872 5.169961 47 H 3.467290 4.384682 6.609539 3.938392 5.954722 48 H 4.613210 3.474783 4.914449 3.348095 5.237622 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472933 6.431720 0.000000 9 N 9.128686 11.226979 7.624312 0.000000 10 C 1.320052 1.359440 5.759301 9.917015 0.000000 11 C 2.203405 1.321498 5.649776 11.283504 2.088229 12 C 2.438193 3.602022 3.345498 9.962265 3.474990 13 C 3.300616 4.375961 2.955666 9.967443 4.273127 14 C 4.630463 5.868198 2.474339 10.036651 5.726756 15 C 5.748307 6.878660 3.182328 10.375290 6.761141 16 C 4.756830 6.436689 1.302943 8.885053 6.015709 17 C 6.083434 8.071462 2.305142 7.760274 7.401521 18 C 5.280550 7.384478 1.379647 6.862064 6.587582 19 C 8.206426 10.360642 6.482067 1.159855 9.079862 20 C 5.645182 7.872660 2.463315 5.387470 6.875950 21 C 6.530171 8.781256 3.726329 4.831207 7.723019 22 C 7.237560 9.492995 4.871031 3.508697 8.324649 23 C 7.161615 9.376995 5.079540 2.595298 8.154289 24 C 6.362068 8.529059 4.247537 3.509284 7.352463 25 C 5.552807 7.737923 2.868473 4.832041 6.672902 26 C 3.993406 4.276034 4.420670 11.308408 4.590031 27 C 4.333520 4.331930 5.187555 11.482202 4.665439 28 C 5.395363 4.861669 6.538617 12.796719 5.476456 29 C 6.089196 5.319284 7.208930 13.881705 6.153985 30 C 5.853005 5.269957 6.681987 13.747481 6.096769 31 C 4.873587 4.766961 5.351299 12.526105 5.363508 32 H 2.099289 2.151360 6.393235 9.637089 1.080834 33 H 3.231563 2.148729 6.123915 12.219868 3.147817 34 H 3.266130 5.015189 1.926482 8.129334 4.388768 35 H 5.106415 6.101201 3.316522 10.930759 6.141726 36 H 6.955150 8.969288 3.347914 7.718620 8.262376 37 H 6.895580 9.100955 4.065796 5.634871 8.113648 38 H 8.056024 10.295263 5.827860 3.491287 9.113144 39 H 6.623175 8.677209 4.887656 3.492292 7.491465 40 H 5.165004 7.235337 2.525451 5.645566 6.255614 41 H 4.126248 4.411372 4.937802 10.681235 4.472524 42 H 7.025250 6.026072 8.283640 14.884207 6.961698 43 H 6.652047 5.947356 7.440765 14.657189 6.870244 44 H 3.262607 3.968901 4.036994 10.875186 4.124929 45 H 2.522266 4.196032 2.737366 9.113513 3.755926 46 H 5.645028 6.909821 3.002244 9.651642 6.642896 47 H 6.656200 7.875426 3.486571 10.576377 7.732210 48 H 6.074758 6.861081 4.184850 11.331585 6.938885 11 12 13 14 15 11 C 0.000000 12 C 2.522715 0.000000 13 C 3.345945 1.553555 0.000000 14 C 4.760581 2.549289 1.563840 0.000000 15 C 5.839107 3.921333 2.560261 1.535516 0.000000 16 C 5.442971 2.968026 2.521217 1.506478 2.487523 17 C 7.220665 4.774845 4.810233 3.917146 4.684014 18 C 6.668051 4.355197 4.256246 3.668897 4.359720 19 C 10.329523 8.891777 8.888956 8.909403 9.277220 20 C 7.371993 5.318649 5.261215 4.931406 5.495167 21 C 8.340573 6.338527 6.491890 6.137545 6.787159 22 C 9.211336 7.410103 7.553939 7.334018 7.902604 23 C 9.214757 7.603506 7.587674 7.528118 7.942635 24 C 8.347679 6.779785 6.569703 6.589205 6.879336 25 C 7.383574 5.594601 5.322153 5.229829 5.568237 26 C 3.218308 2.512407 1.526218 2.538098 3.003536 27 C 3.605539 3.567736 2.533145 3.629264 3.682349 28 C 4.237258 4.702510 3.806444 4.778973 4.685026 29 C 4.539702 5.064352 4.351015 5.133808 5.126206 30 C 4.232734 4.383402 3.849072 4.427628 4.658903 31 C 3.575782 3.107888 2.562998 3.125094 3.625097 32 H 3.131873 4.461630 5.200929 6.636298 7.615660 33 H 1.080478 2.854963 3.538733 4.813043 5.838123 34 H 4.374162 2.655152 1.924546 2.488241 3.076066 35 H 4.872976 2.750105 2.166483 1.092115 2.154508 36 H 8.144633 5.732845 5.869253 4.953820 5.683930 37 H 8.578751 6.487824 6.781108 6.303474 7.067107 38 H 10.038997 8.262404 8.510315 8.263407 8.883013 39 H 8.601239 7.243043 6.914427 7.064462 7.216422 40 H 6.851147 5.129140 4.619249 4.608380 4.789569 41 H 3.912369 3.807803 2.725390 3.871172 3.833183 42 H 5.363198 6.108929 5.433869 6.185464 6.094076 43 H 4.887662 5.066477 4.698356 5.102200 5.371937 44 H 2.733858 1.090371 2.190337 2.808006 4.226913 45 H 3.309072 1.090316 2.180517 2.761832 4.198597 46 H 6.023166 4.220464 2.781736 2.169496 1.092030 47 H 6.795344 4.715416 3.510910 2.171546 1.092350 48 H 5.800463 4.242393 2.824846 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734910 6.613676 5.702213 0.000000 20 C 3.596570 2.537513 1.474678 4.227616 0.000000 21 C 4.716938 3.034779 2.503548 3.719592 1.400245 22 C 5.972918 4.411632 3.775463 2.453552 2.420878 23 C 6.316448 5.202727 4.266777 1.435443 2.792173 24 C 5.538471 4.939344 3.764796 2.453809 2.421004 25 C 4.155855 3.756631 2.486848 3.720130 1.399856 26 C 3.866641 6.243139 5.748637 10.259111 6.749719 27 C 4.882233 7.240979 6.555128 10.498753 7.364315 28 C 6.137908 8.534835 7.909164 11.834631 8.745839 29 C 6.585736 8.991403 8.551433 12.880090 9.539436 30 C 5.874172 8.214074 7.955375 12.694337 9.080014 31 C 4.527765 6.848248 6.598240 11.451556 7.747398 32 H 6.811785 8.020752 7.118406 8.895197 7.198170 33 H 5.697803 7.609165 7.193371 11.234695 8.049595 34 H 2.453238 4.195548 3.175779 7.072205 3.772563 35 H 2.120047 4.267283 4.329108 9.790087 5.699086 36 H 3.489722 1.079778 2.208769 6.611390 2.940054 37 H 4.822893 2.753564 2.729219 4.584752 2.161129 38 H 6.859532 5.077144 4.648624 2.675348 3.403678 39 H 6.179916 5.875686 4.633381 2.675759 3.403976 40 H 3.778622 4.023011 2.686494 4.593629 2.150926 41 H 4.904161 7.143611 6.283707 9.740883 6.905837 42 H 7.650929 10.059214 9.629278 13.898758 10.611341 43 H 6.517754 8.773108 8.654866 13.586048 9.854578 44 H 3.356438 5.095781 4.951336 9.788078 6.059568 45 H 2.579350 3.930738 3.508937 8.030053 4.423317 46 H 2.771824 4.805884 4.202491 8.590645 5.102966 47 H 2.697438 4.501080 4.416730 9.468497 5.611702 48 H 3.440354 5.716495 5.412538 10.249798 6.538550 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426689 1.399139 0.000000 25 C 2.414384 2.789152 2.407578 1.386121 0.000000 26 C 8.006001 9.042606 8.998319 7.905029 6.702819 27 C 8.679139 9.581451 9.338045 8.132259 7.057044 28 C 10.062338 10.964760 10.698581 9.472655 8.421847 29 C 10.818468 11.820575 11.681273 10.510814 9.378510 30 C 10.293857 11.396503 11.419786 10.343430 9.121509 31 C 8.937350 10.064426 10.147878 9.122148 7.867829 32 H 7.956349 8.389919 8.114167 7.365341 6.877116 33 H 9.046794 10.005092 10.067345 9.182525 8.135119 34 H 5.091935 5.978564 5.818509 4.709413 3.527056 35 H 6.793377 8.061473 8.385740 7.534700 6.162447 36 H 2.942622 4.261967 5.272392 5.281484 4.281291 37 H 1.084400 2.133407 3.385695 3.873385 3.401967 38 H 2.146858 1.083862 2.157564 3.408461 3.872989 39 H 3.873195 3.408571 2.157005 1.083981 2.147642 40 H 3.395674 3.872704 3.390760 2.142451 1.083569 41 H 8.239351 9.026735 8.651391 7.392862 6.419485 42 H 11.896473 12.887437 12.720133 11.530031 10.419650 43 H 11.021416 12.176233 12.282876 11.252862 9.998203 44 H 6.996901 8.149245 8.469600 7.717660 6.493492 45 H 5.341652 6.429135 6.724716 6.024323 4.851542 46 H 6.461701 7.448853 7.319243 6.159572 4.928089 47 H 6.817025 7.974595 8.117493 7.145007 5.828642 48 H 7.844165 8.946313 8.938176 7.824786 6.542697 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405794 1.385310 0.000000 29 C 2.825199 2.428897 1.384950 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378963 2.720509 2.394060 1.384308 32 H 5.560220 5.493337 6.271024 7.038500 7.091857 33 H 3.049517 3.542856 3.917665 3.899475 3.446024 34 H 3.196785 3.609135 4.993481 5.876983 5.634953 35 H 2.758420 4.040123 4.998661 5.055701 4.099473 36 H 7.296784 8.316169 9.604990 10.031188 9.209377 37 H 8.304638 9.118483 10.487297 11.129044 10.480105 38 H 10.013930 10.597587 11.981773 12.807456 12.337663 39 H 8.132115 8.174915 9.462269 10.593235 10.567470 40 H 5.898392 6.137825 7.480901 8.486467 8.320486 41 H 2.146027 1.081634 2.146001 3.402901 3.867498 42 H 3.908179 3.404864 2.147680 1.083161 2.162233 43 H 3.410119 3.868864 3.377282 2.162213 1.083387 44 H 2.752540 3.992741 4.928274 4.987515 4.058866 45 H 3.461352 4.469162 5.690076 6.121617 5.430929 46 H 3.332389 3.678426 4.770692 5.476151 5.248320 47 H 4.010202 4.743023 5.666770 5.989991 5.425566 48 H 2.668768 3.205891 3.956703 4.270968 3.875657 31 32 33 34 35 31 C 0.000000 32 H 6.400416 0.000000 33 H 2.984011 4.162694 0.000000 34 H 4.434797 5.024587 4.939190 0.000000 35 H 2.823831 7.125648 4.718260 3.491070 0.000000 36 H 7.845900 8.834769 8.538032 5.235768 5.212358 37 H 9.101443 8.414114 9.218522 5.622412 6.806259 38 H 10.990952 9.136370 10.836869 6.999285 8.928251 39 H 9.422651 7.413238 9.462622 4.996013 8.072204 40 H 7.124813 6.524236 7.562828 2.752494 5.623849 41 H 3.367017 5.155092 4.125658 3.169519 4.522617 42 H 3.386795 7.797013 4.661481 6.930393 6.062992 43 H 2.135598 7.884443 3.962108 6.556526 4.572170 44 H 2.821535 5.160968 2.696475 3.633615 2.562784 45 H 4.113798 4.605183 3.796825 2.539772 3.070226 46 H 4.258956 7.389617 6.179843 2.648072 3.061398 47 H 4.432719 8.586350 6.758258 3.889297 2.512529 48 H 3.076796 7.833472 5.640684 3.743066 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336590 0.000000 38 H 4.726902 2.457404 0.000000 39 H 6.291850 4.957325 4.303442 0.000000 40 H 4.747473 4.298084 4.956549 2.472128 0.000000 41 H 8.219347 8.790202 10.065182 7.333027 5.455561 42 H 11.095114 12.212114 13.878823 11.571688 9.507906 43 H 9.719359 11.123963 13.085625 11.529300 9.238706 44 H 5.985879 7.000267 8.945451 8.242349 6.075918 45 H 4.836261 5.447303 7.241153 6.598891 4.561220 46 H 5.816748 6.899186 8.475800 6.380829 4.040739 47 H 5.393051 7.007441 8.908425 7.556026 5.157831 48 H 6.714313 8.125862 9.936818 8.085834 5.700270 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950476 2.518512 0.000000 44 H 4.475547 5.984461 4.538670 0.000000 45 H 4.538527 7.176782 6.087463 1.771965 0.000000 46 H 3.518039 6.436033 6.082754 4.762087 4.411235 47 H 4.911896 6.909453 6.005997 4.907014 4.852950 48 H 3.563898 5.172209 4.573855 4.424168 4.756203 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319165 0.0729739 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4790972532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4366411167 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000017 0.000000 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2850 2446. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1109 589. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001781 0.000000991 2 9 0.000000606 0.000001647 0.000001142 3 9 -0.000001169 -0.000000652 -0.000000865 4 8 -0.000000249 -0.000000662 -0.000000342 5 7 0.000001870 0.000000025 -0.000000463 6 7 0.000001917 -0.000001034 -0.000000145 7 7 0.000002396 -0.000001609 -0.000000703 8 7 -0.000000412 0.000000645 0.000000314 9 7 0.000000120 -0.000003295 -0.000001812 10 6 0.000002133 -0.000001792 -0.000000468 11 6 0.000001252 -0.000000428 0.000000447 12 6 0.000000405 0.000000041 0.000000632 13 6 -0.000000321 0.000000880 0.000000266 14 6 -0.000000725 0.000001242 0.000000642 15 6 -0.000001586 0.000001697 0.000000500 16 6 -0.000000272 0.000001558 0.000000556 17 6 0.000000103 0.000001213 0.000000662 18 6 -0.000000013 0.000000313 0.000000284 19 6 -0.000000681 -0.000002114 -0.000002084 20 6 -0.000000061 -0.000000185 -0.000000103 21 6 0.000000359 -0.000000428 0.000000063 22 6 0.000000925 -0.000001176 -0.000000458 23 6 -0.000000087 -0.000001781 -0.000001037 24 6 -0.000000485 -0.000001913 -0.000000901 25 6 -0.000000214 -0.000001121 -0.000000883 26 6 -0.000000485 0.000000362 0.000000417 27 6 -0.000000810 -0.000000031 -0.000000325 28 6 -0.000001386 0.000000147 0.000000271 29 6 -0.000000904 0.000000743 0.000000048 30 6 -0.000000261 0.000001326 0.000000829 31 6 -0.000000176 0.000001247 0.000001078 32 1 0.000002358 -0.000002419 -0.000001060 33 1 0.000001787 -0.000000041 0.000000485 34 1 -0.000000678 -0.000000316 -0.000000679 35 1 -0.000000297 0.000001736 0.000001001 36 1 0.000000478 0.000001382 0.000000962 37 1 0.000001012 0.000000132 0.000000317 38 1 0.000000858 -0.000001059 -0.000000548 39 1 -0.000001089 -0.000002293 -0.000001680 40 1 -0.000001037 -0.000001053 -0.000000748 41 1 -0.000001015 -0.000000605 -0.000000622 42 1 -0.000001051 0.000000814 0.000000298 43 1 -0.000000082 0.000001886 0.000001168 44 1 0.000001570 0.000000821 0.000000881 45 1 0.000001169 0.000000357 0.000000461 46 1 -0.000001937 0.000000634 0.000000023 47 1 -0.000001973 0.000001921 0.000000701 48 1 -0.000001914 0.000001457 0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000001097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000697 RMS 0.000000167 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 DE= 4.59D-11 DEPred=-1.15D-10 R=-4.00D-01 Trust test=-4.00D-01 RLast= 9.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00280 0.00380 0.00431 0.00797 Eigenvalues --- 0.00917 0.01055 0.01409 0.01510 0.01635 Eigenvalues --- 0.01856 0.01903 0.01983 0.02031 0.02106 Eigenvalues --- 0.02127 0.02155 0.02172 0.02206 0.02218 Eigenvalues --- 0.02222 0.02242 0.02250 0.02253 0.02260 Eigenvalues --- 0.02283 0.02298 0.02405 0.02441 0.02494 Eigenvalues --- 0.02642 0.03130 0.03450 0.04339 0.04684 Eigenvalues --- 0.04916 0.04998 0.05457 0.05603 0.05680 Eigenvalues --- 0.05901 0.06068 0.06546 0.07065 0.07516 Eigenvalues --- 0.07852 0.08446 0.08805 0.09532 0.12543 Eigenvalues --- 0.14359 0.15161 0.15453 0.15572 0.15666 Eigenvalues --- 0.15906 0.15984 0.15995 0.16007 0.16011 Eigenvalues --- 0.16016 0.16069 0.16118 0.16719 0.17731 Eigenvalues --- 0.18773 0.19089 0.20301 0.22011 0.22061 Eigenvalues --- 0.22690 0.22945 0.23227 0.23642 0.23836 Eigenvalues --- 0.24176 0.24500 0.24768 0.24894 0.24995 Eigenvalues --- 0.25238 0.25690 0.25893 0.26375 0.27146 Eigenvalues --- 0.29064 0.29592 0.30075 0.30961 0.32969 Eigenvalues --- 0.33307 0.33791 0.34090 0.34515 0.34596 Eigenvalues --- 0.34650 0.34843 0.34922 0.35255 0.35489 Eigenvalues --- 0.35508 0.35560 0.35575 0.35637 0.35817 Eigenvalues --- 0.35971 0.36100 0.36358 0.36636 0.38013 Eigenvalues --- 0.38591 0.40445 0.41407 0.42431 0.42769 Eigenvalues --- 0.43287 0.44072 0.45005 0.45883 0.46310 Eigenvalues --- 0.46702 0.46886 0.47151 0.47542 0.48197 Eigenvalues --- 0.48239 0.48586 0.50246 0.51991 0.52099 Eigenvalues --- 0.53133 0.54139 0.55006 0.56935 0.59947 Eigenvalues --- 0.63571 0.66975 1.27036 Eigenvalue 1 is 9.39D-08 Eigenvector: D19 D18 D65 D17 D67 1 0.33479 0.31215 0.28885 0.28407 0.27950 D63 D73 D16 D66 D68 1 0.27580 -0.20162 0.18806 0.18617 0.17682 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-1.86847289D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.24913 0.16409 0.34400 0.24895 -0.00616 Iteration 1 RMS(Cart)= 0.00001506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 0.00000 0.00000 2.64534 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86024 0.00000 0.00000 0.00000 0.00000 1.86024 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A22 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.883262D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927626 6.677165 2 9 0 -2.007186 10.812284 2.835658 3 9 0 2.411858 9.469673 -0.000256 4 8 0 1.072979 8.393465 4.471033 5 7 0 1.117288 11.169565 5.084522 6 7 0 2.151570 10.906420 5.915110 7 7 0 2.699990 12.550449 4.462618 8 7 0 -0.511360 7.358194 6.486198 9 7 0 3.789790 4.282003 11.978674 10 6 0 3.071503 11.759031 5.503633 11 6 0 1.464431 12.145014 4.227296 12 6 0 -0.104911 10.396122 5.145246 13 6 0 -0.064512 9.169021 4.193342 14 6 0 -1.365194 8.319394 4.372097 15 6 0 -1.373707 7.104182 3.433482 16 6 0 -1.499354 7.859267 5.800299 17 6 0 -2.209254 7.235645 8.040487 18 6 0 -0.890927 7.007125 7.765301 19 6 0 2.997873 4.744358 11.268492 20 6 0 0.109712 6.429041 8.681388 21 6 0 -0.108372 6.398537 10.064209 22 6 0 0.832847 5.843715 10.916365 23 6 0 2.017543 5.316279 10.389653 24 6 0 2.251317 5.349027 9.010572 25 6 0 1.300639 5.902676 8.167354 26 6 0 0.062355 9.652421 2.751271 27 6 0 1.187877 9.325569 1.997018 28 6 0 1.313107 9.799833 0.701459 29 6 0 0.352735 10.600399 0.105752 30 6 0 -0.775804 10.932640 0.846842 31 6 0 -0.899420 10.457759 2.141259 32 1 0 4.042474 11.816320 5.974947 33 1 0 0.795198 12.524354 3.468572 34 1 0 0.904884 7.946734 5.320357 35 1 0 -2.219822 8.956954 4.135785 36 1 0 -2.757766 7.022014 8.945704 37 1 0 -1.011553 6.825670 10.485807 38 1 0 0.658265 5.825569 11.985921 39 1 0 3.170051 4.940547 8.605495 40 1 0 1.475469 5.924353 7.098202 41 1 0 1.961237 8.705598 2.430012 42 1 0 0.485214 10.953971 -0.909469 43 1 0 -1.559171 11.555893 0.432573 44 1 0 -0.946183 11.045202 4.900573 45 1 0 -0.210408 10.061404 6.177536 46 1 0 -0.494478 6.482342 3.614595 47 1 0 -2.270266 6.502756 3.599905 48 1 0 -1.365017 7.426589 2.389908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904086 0.000000 3 F 8.727959 5.419683 0.000000 4 O 4.649237 4.244121 4.789910 0.000000 5 N 5.471776 3.866184 5.515478 2.843425 0.000000 6 N 5.993290 5.175629 6.092909 3.092517 1.352353 7 N 7.660530 5.275009 5.430602 4.464051 2.190559 8 N 2.553187 5.243536 7.421430 2.764562 4.375356 9 N 9.348875 12.642952 13.126514 8.980526 10.104954 10 C 7.268689 5.814422 5.997423 4.048135 2.083766 11 C 6.607271 3.970510 5.091882 3.779784 1.344189 12 C 4.096430 3.020934 5.802467 2.419220 1.447643 13 C 4.035579 2.884026 4.879453 1.404452 2.488580 14 C 2.848903 2.997883 5.891242 2.441304 3.846264 15 C 3.717704 3.809030 5.631750 2.953816 5.045624 16 C 1.733276 4.215128 7.178957 2.944353 4.279863 17 C 1.718019 6.318499 9.539345 4.985440 5.939641 18 C 2.539617 6.326662 8.790700 4.078121 5.342791 19 C 8.191633 11.531827 12.233424 7.951518 9.113801 20 C 3.986086 7.607013 9.482418 4.744886 6.035332 21 C 4.704327 8.679782 10.820207 6.054664 7.004444 22 C 6.078639 9.902035 11.610919 6.935502 7.902910 23 C 6.760640 10.171891 11.196266 6.737310 7.950839 24 C 6.292518 9.279633 9.909617 5.591466 7.111860 25 C 4.975497 7.966991 8.981543 4.463031 6.105537 26 C 5.265183 2.373901 3.622770 2.358795 2.976351 27 C 6.429380 3.622440 2.346912 2.646274 3.596940 28 C 7.599732 4.074827 1.344865 4.030536 4.596276 29 C 7.843498 3.614763 2.351546 4.944187 5.069185 30 C 6.923749 2.342259 3.608190 4.795849 4.647350 31 C 5.599882 1.354631 4.065336 3.685039 3.638210 32 H 8.069173 6.889239 6.623346 4.774473 3.125357 33 H 6.765698 3.344417 4.896675 4.259851 2.133187 34 H 4.127229 4.781763 5.735785 0.974256 3.238421 35 H 2.848821 2.275477 6.230744 3.357447 4.114858 36 H 2.453914 7.229259 10.618203 6.047989 6.864908 37 H 4.432359 8.683845 11.343192 6.555972 7.250881 38 H 6.777356 10.756360 12.650020 7.952334 8.740612 39 H 7.114990 9.724820 9.754321 5.780496 7.443907 40 H 4.914947 7.361389 7.989632 3.627744 5.629871 41 H 6.571684 4.511215 2.587097 2.247709 3.718845 42 H 8.877672 4.500901 2.596492 5.987609 6.031080 43 H 7.363072 2.555090 4.506521 5.765269 5.380828 44 H 4.130934 2.333206 6.146288 3.360541 2.075384 45 H 3.541879 3.867866 6.737324 2.709476 2.045844 46 H 4.208360 4.652250 5.517071 2.615874 5.169964 47 H 3.467273 4.384669 6.609542 3.938392 5.954722 48 H 4.613200 3.474767 4.914454 3.348096 5.237618 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472945 6.431730 0.000000 9 N 9.128717 11.227019 7.624312 0.000000 10 C 1.320052 1.359440 5.759315 9.917058 0.000000 11 C 2.203405 1.321499 5.649781 11.283532 2.088229 12 C 2.438195 3.602023 3.345498 9.962273 3.474991 13 C 3.300615 4.375961 2.955664 9.967446 4.273126 14 C 4.630466 5.868197 2.474340 10.036652 5.726758 15 C 5.748309 6.878658 3.182331 10.375292 6.761141 16 C 4.756844 6.436697 1.302944 8.885053 6.015722 17 C 6.083469 8.071491 2.305142 7.760273 7.401557 18 C 5.280577 7.384500 1.379647 6.862063 6.587610 19 C 8.206457 10.360681 6.482067 1.159855 9.079904 20 C 5.645210 7.872687 2.463315 5.387470 6.875982 21 C 6.530189 8.781272 3.726326 4.831207 7.723041 22 C 7.237580 9.493016 4.871029 3.508697 8.324675 23 C 7.161646 9.377030 5.079541 2.595298 8.154329 24 C 6.362110 8.529107 4.247541 3.509283 7.352515 25 C 5.552849 7.737967 2.868477 4.832040 6.672950 26 C 3.993396 4.276025 4.420668 11.308409 4.590019 27 C 4.333501 4.331917 5.187553 11.482202 4.665418 28 C 5.395342 4.861651 6.538615 12.796718 5.476431 29 C 6.089179 5.319265 7.208928 13.881706 6.153962 30 C 5.852994 5.269941 6.681985 13.747483 6.096753 31 C 4.873580 4.766949 5.351297 12.526107 5.363496 32 H 2.099290 2.151360 6.393251 9.637142 1.080834 33 H 3.231563 2.148729 6.123917 12.219891 3.147817 34 H 3.266144 5.015208 1.926476 8.129337 4.388785 35 H 5.106416 6.101194 3.316522 10.930760 6.141724 36 H 6.955191 8.969323 3.347914 7.718617 8.262419 37 H 6.895588 9.100959 4.065790 5.634872 8.113659 38 H 8.056038 10.295277 5.827857 3.491288 9.113163 39 H 6.623226 8.677269 4.887661 3.492290 7.491528 40 H 5.165056 7.235392 2.525458 5.645565 6.255673 41 H 4.126227 4.411363 4.937801 10.681233 4.472504 42 H 7.025232 6.026051 8.283638 14.884207 6.961673 43 H 6.652039 5.947340 7.440763 14.657193 6.870230 44 H 3.262609 3.968898 4.036992 10.875193 4.124929 45 H 2.522272 4.196034 2.737369 9.113521 3.755932 46 H 5.645033 6.909825 3.002250 9.651645 6.642901 47 H 6.656205 7.875424 3.486575 10.576379 7.732212 48 H 6.074755 6.861074 4.184853 11.331588 6.938879 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345946 1.553555 0.000000 14 C 4.760579 2.549289 1.563839 0.000000 15 C 5.839105 3.921332 2.560261 1.535516 0.000000 16 C 5.442976 2.968030 2.521218 1.506478 2.487521 17 C 7.220685 4.774861 4.810238 3.917146 4.684006 18 C 6.668066 4.355206 4.256248 3.668897 4.359719 19 C 10.329549 8.891785 8.888958 8.909404 9.277222 20 C 7.372011 5.318656 5.261217 4.931407 5.495167 21 C 8.340579 6.338525 6.491886 6.137543 6.787160 22 C 9.211347 7.410102 7.553936 7.334017 7.902606 23 C 9.214782 7.603514 7.587677 7.528120 7.942637 24 C 8.347716 6.779803 6.569712 6.589209 6.879338 25 C 7.383608 5.594619 5.322162 5.229834 5.568238 26 C 3.218305 2.512406 1.526218 2.538097 3.003533 27 C 3.605536 3.567733 2.533145 3.629265 3.682350 28 C 4.237252 4.702508 3.806443 4.778974 4.685025 29 C 4.539695 5.064353 4.351015 5.133806 5.126200 30 C 4.232726 4.383404 3.849072 4.427625 4.658894 31 C 3.575775 3.107890 2.562998 3.125090 3.625088 32 H 3.131873 4.461632 5.200927 6.636301 7.615661 33 H 1.080478 2.854960 3.538736 4.813039 5.838119 34 H 4.374178 2.655156 1.924545 2.488237 3.076063 35 H 4.872969 2.750104 2.166483 1.092115 2.154508 36 H 8.144658 5.732864 5.869259 4.953819 5.683921 37 H 8.578746 6.487813 6.781099 6.303469 7.067107 38 H 10.039001 8.262398 8.510309 8.263405 8.883015 39 H 8.601286 7.243066 6.914441 7.064469 7.216424 40 H 6.851193 5.129167 4.619266 4.608387 4.789568 41 H 3.912369 3.807799 2.725390 3.871175 3.833188 42 H 5.363190 6.108930 5.433869 6.185463 6.094070 43 H 4.887653 5.066481 4.698356 5.102196 5.371925 44 H 2.733852 1.090371 2.190337 2.808004 4.226910 45 H 3.309071 1.090316 2.180518 2.761836 4.198602 46 H 6.023170 4.220466 2.781737 2.169497 1.092031 47 H 6.795341 4.715416 3.510910 2.171545 1.092350 48 H 5.800457 4.242391 2.824846 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734910 6.613674 5.702212 0.000000 20 C 3.596570 2.537512 1.474679 4.227615 0.000000 21 C 4.716936 3.034782 2.503548 3.719592 1.400245 22 C 5.972917 4.411634 3.775463 2.453552 2.420878 23 C 6.316449 5.202726 4.266777 1.435443 2.792172 24 C 5.538473 4.939340 3.764796 2.453808 2.421004 25 C 4.155858 3.756627 2.486848 3.720129 1.399856 26 C 3.866641 6.243142 5.748638 10.259113 6.749720 27 C 4.882233 7.240981 6.555127 10.498752 7.364314 28 C 6.137908 8.534836 7.909163 11.834629 8.745838 29 C 6.585735 8.991406 8.551433 12.880090 9.539436 30 C 5.874172 8.214079 7.955376 12.694340 9.080015 31 C 4.527765 6.848254 6.598242 11.451559 7.747400 32 H 6.811800 8.020794 7.118439 8.895249 7.198209 33 H 5.697803 7.609177 7.193380 11.234716 8.049607 34 H 2.453234 4.195547 3.175776 7.072208 3.772562 35 H 2.120047 4.267285 4.329109 9.790088 5.699087 36 H 3.489722 1.079778 2.208769 6.611386 2.940053 37 H 4.822889 2.753571 2.729218 4.584752 2.161129 38 H 6.859531 5.077147 4.648624 2.675348 3.403678 39 H 6.179919 5.875682 4.633381 2.675759 3.403975 40 H 3.778626 4.023005 2.686493 4.593628 2.150926 41 H 4.904162 7.143612 6.283706 9.740881 6.905835 42 H 7.650928 10.059216 9.629278 13.898758 10.611341 43 H 6.517753 8.773113 8.654868 13.586051 9.854580 44 H 3.356440 5.095796 4.951342 9.788085 6.059573 45 H 2.579360 3.930761 3.508949 8.030061 4.423326 46 H 2.771823 4.805876 4.202491 8.590648 5.102968 47 H 2.697436 4.501069 4.416728 9.468499 5.611702 48 H 3.440352 5.716489 5.412537 10.249801 6.538551 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426689 1.399139 0.000000 25 C 2.414384 2.789152 2.407577 1.386122 0.000000 26 C 8.005996 9.042603 8.998321 7.905037 6.702827 27 C 8.679133 9.581445 9.338044 8.132264 7.057050 28 C 10.062332 10.964754 10.698580 9.472659 8.421851 29 C 10.818463 11.820571 11.681273 10.510820 9.378515 30 C 10.293853 11.396500 11.419788 10.343437 9.121516 31 C 8.937347 10.064424 10.147881 9.122156 7.867836 32 H 7.956378 8.389954 8.114216 7.365401 6.877171 33 H 9.046795 10.005097 10.067364 9.182557 8.135148 34 H 5.091929 5.978561 5.818511 4.709422 3.527065 35 H 6.793374 8.061471 8.385741 7.534705 6.162452 36 H 2.942628 4.261970 5.272389 5.281477 4.281284 37 H 1.084400 2.133407 3.385695 3.873386 3.401966 38 H 2.146858 1.083862 2.157564 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395674 3.872704 3.390760 2.142452 1.083569 41 H 8.239344 9.026728 8.651390 7.392867 6.419490 42 H 11.896468 12.887433 12.720133 11.530036 10.419655 43 H 11.021413 12.176232 12.282879 11.252869 9.998210 44 H 6.996897 8.149244 8.469607 7.717675 6.493507 45 H 5.341651 6.429135 6.724724 6.024341 4.851562 46 H 6.461705 7.448858 7.319246 6.159574 4.928090 47 H 6.817028 7.974599 8.117494 7.145006 5.828640 48 H 7.844166 8.946315 8.938179 7.824789 6.542699 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825200 2.428897 1.384950 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378963 2.720509 2.394061 1.384308 32 H 5.560206 5.493312 6.270992 7.038472 7.091837 33 H 3.049521 3.542864 3.917673 3.899479 3.446022 34 H 3.196784 3.609134 4.993480 5.876981 5.634952 35 H 2.758421 4.040126 4.998663 5.055702 4.099472 36 H 7.296789 8.316171 9.604992 10.031192 9.209383 37 H 8.304628 9.118472 10.487286 11.129034 10.480097 38 H 10.013923 10.597578 11.981764 12.807449 12.337658 39 H 8.132126 8.174925 9.462278 10.593245 10.567481 40 H 5.898406 6.137838 7.480911 8.486477 8.320497 41 H 2.146028 1.081634 2.146001 3.402901 3.867497 42 H 3.908179 3.404864 2.147680 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752542 3.992741 4.928275 4.987519 4.058871 45 H 3.461352 4.469159 5.690074 6.121618 5.430932 46 H 3.332385 3.678425 4.770689 5.476143 5.248310 47 H 4.010199 4.743024 5.666769 5.989985 5.425555 48 H 2.668764 3.205894 3.956702 4.270961 3.875644 31 32 33 34 35 31 C 0.000000 32 H 6.400403 0.000000 33 H 2.984008 4.162694 0.000000 34 H 4.434796 5.024605 4.939204 0.000000 35 H 2.823829 7.125647 4.718248 3.491066 0.000000 36 H 7.845908 8.834819 8.538048 5.235767 5.212361 37 H 9.101435 8.414133 9.218510 5.622401 6.806252 38 H 10.990947 9.136397 10.836867 6.999279 8.928247 39 H 9.422663 7.413309 9.462665 4.996027 8.072210 40 H 7.124826 6.524300 7.562869 2.752513 5.623857 41 H 3.367017 5.155066 4.125670 3.169519 4.522621 42 H 3.386795 7.796982 4.661485 6.930392 6.062993 43 H 2.135598 7.884425 3.962103 6.556525 4.572168 44 H 2.821540 5.160969 2.696465 3.633617 2.562779 45 H 4.113802 4.605190 3.796821 2.539776 3.070229 46 H 4.258948 7.389622 6.179845 2.648071 3.061398 47 H 4.432710 8.586354 6.758251 3.889294 2.512528 48 H 3.076783 7.833466 5.640678 3.743064 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.726909 2.457404 0.000000 39 H 6.291841 4.957326 4.303441 0.000000 40 H 4.747462 4.298083 4.956549 2.472128 0.000000 41 H 8.219348 8.790190 10.065172 7.333037 5.455574 42 H 11.095118 12.212105 13.878816 11.571697 9.507916 43 H 9.719367 11.123957 13.085621 11.529311 9.238717 44 H 5.985897 7.000255 8.945445 8.242369 6.075942 45 H 4.836288 5.447294 7.241148 6.598914 4.561250 46 H 5.816738 6.899188 8.475805 6.380830 4.040737 47 H 5.393037 7.007444 8.908431 7.556023 5.157825 48 H 6.714305 8.125861 9.936820 8.085838 5.700272 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475546 5.984464 4.538676 0.000000 45 H 4.538523 7.176783 6.087467 1.771965 0.000000 46 H 3.518044 6.436025 6.082742 4.762086 4.411241 47 H 4.911902 6.909446 6.005984 4.907010 4.852955 48 H 3.563907 5.172201 4.573839 4.424162 4.756206 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319163 0.0729738 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4784434244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4359872928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000025 0.000000 -0.000005 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 3634 726. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 3.87D-15 for 3634 726. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000002030 0.000001116 2 9 0.000000487 0.000001772 0.000001263 3 9 -0.000001632 -0.000000509 -0.000000657 4 8 -0.000000492 -0.000000566 -0.000000160 5 7 0.000001552 -0.000000342 0.000000145 6 7 0.000001913 -0.000001297 -0.000000273 7 7 0.000001976 -0.000001410 -0.000000331 8 7 -0.000000560 0.000000395 0.000000142 9 7 -0.000000167 -0.000003058 -0.000002014 10 6 0.000001901 -0.000001801 -0.000000643 11 6 0.000001955 -0.000000362 -0.000000073 12 6 0.000000947 0.000000363 0.000000461 13 6 -0.000000048 0.000000537 0.000000491 14 6 -0.000000687 0.000001238 0.000000729 15 6 -0.000001725 0.000001507 0.000000380 16 6 -0.000000198 0.000001308 0.000000605 17 6 0.000000238 0.000001300 0.000000792 18 6 -0.000000037 0.000000343 0.000000331 19 6 -0.000000038 -0.000002554 -0.000001579 20 6 -0.000000149 -0.000000220 -0.000000134 21 6 0.000000436 -0.000000509 0.000000110 22 6 0.000000293 -0.000000990 -0.000000590 23 6 0.000000021 -0.000001778 -0.000001105 24 6 -0.000000647 -0.000001649 -0.000001303 25 6 -0.000000163 -0.000001166 -0.000000877 26 6 -0.000000357 0.000000374 0.000000248 27 6 -0.000000789 -0.000000119 -0.000000318 28 6 -0.000000905 -0.000000006 -0.000000098 29 6 -0.000000928 0.000000784 0.000000151 30 6 -0.000000217 0.000001371 0.000000796 31 6 -0.000000218 0.000001351 0.000000854 32 1 0.000002278 -0.000002414 -0.000001028 33 1 0.000001738 0.000000047 0.000000365 34 1 -0.000000470 -0.000000174 -0.000000692 35 1 -0.000000360 0.000001709 0.000001067 36 1 0.000000512 0.000001457 0.000000978 37 1 0.000000975 0.000000100 0.000000330 38 1 0.000000848 -0.000001130 -0.000000440 39 1 -0.000000938 -0.000002252 -0.000001673 40 1 -0.000000966 -0.000000959 -0.000000740 41 1 -0.000001083 -0.000000582 -0.000000585 42 1 -0.000000992 0.000000817 0.000000308 43 1 -0.000000105 0.000001918 0.000001208 44 1 0.000001403 0.000000823 0.000000869 45 1 0.000001203 0.000000238 0.000000422 46 1 -0.000001937 0.000000725 0.000000043 47 1 -0.000001944 0.000001924 0.000000700 48 1 -0.000001885 0.000001414 0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003058 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000427 RMS 0.000000086 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 DE= -2.77D-11 DEPred=-4.88D-11 R= 5.68D-01 Trust test= 5.68D-01 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00137 0.00280 0.00610 0.00746 Eigenvalues --- 0.00836 0.00958 0.01263 0.01453 0.01591 Eigenvalues --- 0.01798 0.01862 0.01943 0.02048 0.02090 Eigenvalues --- 0.02138 0.02152 0.02170 0.02191 0.02205 Eigenvalues --- 0.02219 0.02235 0.02238 0.02246 0.02254 Eigenvalues --- 0.02274 0.02281 0.02313 0.02411 0.02576 Eigenvalues --- 0.02935 0.03039 0.03276 0.04205 0.04490 Eigenvalues --- 0.04939 0.05092 0.05233 0.05508 0.05610 Eigenvalues --- 0.06042 0.06136 0.06223 0.06835 0.07357 Eigenvalues --- 0.08053 0.08456 0.08761 0.09473 0.12422 Eigenvalues --- 0.13132 0.14296 0.15063 0.15403 0.15747 Eigenvalues --- 0.15884 0.15891 0.15993 0.16003 0.16012 Eigenvalues --- 0.16019 0.16067 0.16093 0.16690 0.18644 Eigenvalues --- 0.18931 0.19835 0.20390 0.21751 0.22017 Eigenvalues --- 0.22395 0.22878 0.22930 0.23688 0.23787 Eigenvalues --- 0.24351 0.24458 0.24539 0.24747 0.25032 Eigenvalues --- 0.25150 0.25678 0.25868 0.25929 0.26918 Eigenvalues --- 0.28638 0.29428 0.29991 0.31057 0.32197 Eigenvalues --- 0.32522 0.33102 0.34284 0.34419 0.34518 Eigenvalues --- 0.34635 0.34829 0.34989 0.35272 0.35448 Eigenvalues --- 0.35488 0.35502 0.35565 0.35582 0.35792 Eigenvalues --- 0.35941 0.35979 0.36226 0.36457 0.37366 Eigenvalues --- 0.38582 0.39953 0.40586 0.41475 0.42754 Eigenvalues --- 0.43323 0.44178 0.44646 0.45569 0.46099 Eigenvalues --- 0.46564 0.46841 0.47064 0.47360 0.47834 Eigenvalues --- 0.48230 0.48440 0.50066 0.51306 0.52046 Eigenvalues --- 0.52767 0.53871 0.55042 0.56242 0.59704 Eigenvalues --- 0.62894 0.67197 1.27201 Eigenvalue 1 is 1.70D-08 Eigenvector: D16 D73 D38 D37 D19 1 0.21836 -0.21178 -0.20674 -0.20249 0.19970 D36 D15 D35 D77 D34 1 -0.19751 0.19061 -0.18375 0.18018 -0.17951 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-3.60893416D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.53267 0.10255 0.03164 0.13375 0.19940 Iteration 1 RMS(Cart)= 0.00006718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00001 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00001 0.00001 2.65404 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49453 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46220 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00001 0.00001 2.95524 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 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-3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000427 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-1.227660D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992936 7.927584 6.677132 2 9 0 -2.007170 10.812326 2.835688 3 9 0 2.411817 9.469639 -0.000279 4 8 0 1.072962 8.393445 4.471028 5 7 0 1.117300 11.169512 5.084574 6 7 0 2.151560 10.906316 5.915175 7 7 0 2.700060 12.550350 4.462717 8 7 0 -0.511392 7.358169 6.486169 9 7 0 3.789897 4.282229 11.978664 10 6 0 3.071527 11.758904 5.503730 11 6 0 1.464486 12.144970 4.227376 12 6 0 -0.104921 10.396100 5.145259 13 6 0 -0.064526 9.169013 4.193340 14 6 0 -1.365214 8.319384 4.372074 15 6 0 -1.373713 7.104186 3.433444 16 6 0 -1.499383 7.859243 5.800271 17 6 0 -2.209287 7.235609 8.040457 18 6 0 -0.890959 7.007095 7.765272 19 6 0 2.997942 4.744518 11.268481 20 6 0 0.109691 6.429035 8.681363 21 6 0 -0.108379 6.398556 10.064186 22 6 0 0.832867 5.843785 10.916347 23 6 0 2.017573 5.316368 10.389635 24 6 0 2.251327 5.349080 9.010547 25 6 0 1.300624 5.902685 8.167327 26 6 0 0.062348 9.652428 2.751274 27 6 0 1.187856 9.325554 1.997008 28 6 0 1.313082 9.799823 0.701451 29 6 0 0.352722 10.600416 0.105758 30 6 0 -0.775800 10.932680 0.846863 31 6 0 -0.899415 10.457789 2.141277 32 1 0 4.042493 11.816150 5.975058 33 1 0 0.795279 12.524353 3.468652 34 1 0 0.904860 7.946702 5.320343 35 1 0 -2.219843 8.956941 4.135759 36 1 0 -2.757798 7.021970 8.945673 37 1 0 -1.011562 6.825679 10.485787 38 1 0 0.658304 5.825672 11.985907 39 1 0 3.170068 4.940615 8.605471 40 1 0 1.475440 5.924339 7.098173 41 1 0 1.961203 8.705558 2.429988 42 1 0 0.485200 10.953994 -0.909461 43 1 0 -1.559158 11.555956 0.432610 44 1 0 -0.946170 11.045203 4.900574 45 1 0 -0.210454 10.061373 6.177542 46 1 0 -0.494485 6.482341 3.614551 47 1 0 -2.270274 6.502758 3.599848 48 1 0 -1.365014 7.426611 2.389875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904097 0.000000 3 F 8.727950 5.419683 0.000000 4 O 4.649241 4.244118 4.789918 0.000000 5 N 5.471780 3.866185 5.515530 2.843405 0.000000 6 N 5.993268 5.175627 6.092977 3.092484 1.352355 7 N 7.660535 5.275032 5.430672 4.464009 2.190558 8 N 2.553186 5.243527 7.421420 2.764556 4.375322 9 N 9.348886 12.642870 13.126439 8.980447 10.104748 10 C 7.268672 5.814432 5.997505 4.048092 2.083765 11 C 6.607288 3.970533 5.091945 3.779761 1.344189 12 C 4.096442 3.020913 5.802488 2.419219 1.447644 13 C 4.035586 2.884018 4.879456 1.404456 2.488575 14 C 2.848908 2.997891 5.891225 2.441307 3.846266 15 C 3.717712 3.809053 5.631701 2.953809 5.045617 16 C 1.733279 4.215128 7.178944 2.944354 4.279853 17 C 1.718019 6.318495 9.539336 4.985436 5.939615 18 C 2.539617 6.326650 8.790690 4.078111 5.342748 19 C 8.191642 11.531758 12.233366 7.951452 9.113620 20 C 3.986086 7.606987 9.482403 4.744862 6.035254 21 C 4.704331 8.679745 10.820185 6.054632 7.004345 22 C 6.078645 9.901983 11.610884 6.935456 7.902775 23 C 6.760646 10.171836 11.196223 6.737255 7.950690 24 C 6.292519 9.279588 9.909579 5.591416 7.111731 25 C 4.975495 7.966961 8.981520 4.462997 6.105444 26 C 5.265188 2.373899 3.622770 2.358798 2.976366 27 C 6.429378 3.622439 2.346912 2.646281 3.596974 28 C 7.599726 4.074825 1.344867 4.030542 4.596319 29 C 7.843495 3.614763 2.351548 4.944193 5.069226 30 C 6.923752 2.342260 3.608191 4.795853 4.647377 31 C 5.599888 1.354630 4.065337 3.685041 3.638225 32 H 8.069145 6.889248 6.623434 4.774425 3.125357 33 H 6.765737 3.344457 4.896729 4.259843 2.133189 34 H 4.127233 4.781761 5.735789 0.974255 3.238398 35 H 2.848829 2.275493 6.230727 3.357454 4.114881 36 H 2.453916 7.229257 10.618194 6.047984 6.864880 37 H 4.432368 8.683813 11.343176 6.555948 7.250796 38 H 6.777364 10.756299 12.649978 7.952283 8.740463 39 H 7.114990 9.724772 9.754278 5.780442 7.443772 40 H 4.914942 7.361370 7.989617 3.627722 5.629804 41 H 6.571679 4.511213 2.587097 2.247716 3.718880 42 H 8.877668 4.500902 2.596493 5.987615 6.031123 43 H 7.363074 2.555090 4.506523 5.765271 5.380849 44 H 4.130975 2.333176 6.146287 3.360540 2.075384 45 H 3.541871 3.867830 6.737353 2.709489 2.045845 46 H 4.208371 4.652269 5.517022 2.615867 5.169950 47 H 3.467282 4.384694 6.609484 3.938385 5.954718 48 H 4.613207 3.474793 4.914392 3.348088 5.237613 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472884 6.431681 0.000000 9 N 9.128448 11.226710 7.624302 0.000000 10 C 1.320050 1.359441 5.759250 9.916729 0.000000 11 C 2.203407 1.321500 5.649753 11.283293 2.088230 12 C 2.438195 3.602023 3.345487 9.962151 3.474990 13 C 3.300602 4.375950 2.955658 9.967372 4.273112 14 C 4.630451 5.868198 2.474337 10.036633 5.726746 15 C 5.748281 6.878643 3.182332 10.375312 6.761112 16 C 4.756810 6.436681 1.302942 8.885046 6.015689 17 C 6.083412 8.071455 2.305142 7.760292 7.401499 18 C 5.280502 7.384440 1.379647 6.862068 6.587530 19 C 8.206217 10.360413 6.482060 1.159855 9.079614 20 C 5.645092 7.872577 2.463312 5.387475 6.875851 21 C 6.530047 8.781136 3.726323 4.831212 7.722881 22 C 7.237396 9.492827 4.871023 3.508703 8.324462 23 C 7.161443 9.376814 5.079534 2.595301 8.154089 24 C 6.361930 8.528916 4.247533 3.509285 7.352302 25 C 5.552712 7.737830 2.868471 4.832043 6.672792 26 C 3.993408 4.276039 4.420661 11.308332 4.590034 27 C 4.333540 4.331950 5.187544 11.482126 4.665459 28 C 5.395396 4.861711 6.538604 12.796640 5.476496 29 C 6.089230 5.319335 7.208919 13.881626 6.154030 30 C 5.853027 5.269997 6.681977 13.747403 6.096801 31 C 4.873595 4.766982 5.351289 12.526028 5.363522 32 H 2.099288 2.151360 6.393176 9.636755 1.080835 33 H 3.231566 2.148729 6.123908 12.219683 3.147818 34 H 3.266099 5.015161 1.926471 8.129270 4.388731 35 H 5.106422 6.101224 3.316520 10.930739 6.141737 36 H 6.955131 8.969285 3.347914 7.718647 8.262357 37 H 6.895465 9.100844 4.065791 5.634875 8.113521 38 H 8.055839 10.295068 5.827851 3.491295 9.112931 39 H 6.623039 8.677061 4.887653 3.492290 7.491301 40 H 5.164951 7.235284 2.525454 5.645567 6.255549 41 H 4.126270 4.411385 4.937791 10.681160 4.472542 42 H 7.025289 6.026131 8.283628 14.884127 6.961751 43 H 6.652066 5.947396 7.440753 14.657109 6.870275 44 H 3.262612 3.968902 4.037000 10.875086 4.124931 45 H 2.522275 4.196036 2.737358 9.113415 3.755933 46 H 5.644996 6.909792 3.002258 9.651674 6.642857 47 H 6.656176 7.875413 3.486581 10.576435 7.732184 48 H 6.074733 6.861064 4.184851 11.331598 6.938858 11 12 13 14 15 11 C 0.000000 12 C 2.522716 0.000000 13 C 3.345946 1.553552 0.000000 14 C 4.760594 2.549295 1.563843 0.000000 15 C 5.839110 3.921332 2.560258 1.535515 0.000000 16 C 5.442975 2.968032 2.521218 1.506478 2.487524 17 C 7.220667 4.774854 4.810235 3.917150 4.684019 18 C 6.668027 4.355189 4.256239 3.668897 4.359726 19 C 10.329343 8.891680 8.888897 8.909389 9.277241 20 C 7.371932 5.318617 5.261196 4.931403 5.495177 21 C 8.340475 6.338471 6.491856 6.137537 6.787174 22 C 9.211201 7.410026 7.553892 7.334007 7.902623 23 C 9.214616 7.603430 7.587627 7.528107 7.942652 24 C 8.347573 6.779732 6.569669 6.589196 6.879345 25 C 7.383508 5.594572 5.322134 5.229826 5.568244 26 C 3.218328 2.512407 1.526218 2.538096 3.003525 27 C 3.605575 3.567748 2.533148 3.629254 3.682317 28 C 4.237309 4.702522 3.806444 4.778959 4.684987 29 C 4.539757 5.064361 4.351015 5.133796 5.126177 30 C 4.232777 4.383402 3.849070 4.427623 4.658891 31 C 3.575810 3.107882 2.562995 3.125092 3.625094 32 H 3.131874 4.461631 5.200909 6.636281 7.615621 33 H 1.080478 2.854966 3.538748 4.813072 5.838147 34 H 4.374153 2.655158 1.924549 2.488241 3.076055 35 H 4.873008 2.750121 2.166491 1.092115 2.154503 36 H 8.144638 5.732857 5.869256 4.953824 5.683935 37 H 8.578659 6.487769 6.781075 6.303468 7.067126 38 H 10.038837 8.262311 8.510259 8.263393 8.883035 39 H 8.601131 7.242992 6.914395 7.064454 7.216429 40 H 6.851120 5.129138 4.619249 4.608381 4.789567 41 H 3.912401 3.807820 2.725395 3.871160 3.833142 42 H 5.363256 6.108938 5.433869 6.185452 6.094046 43 H 4.887700 5.066472 4.698352 5.102195 5.371931 44 H 2.733852 1.090370 2.190335 2.808025 4.226923 45 H 3.309071 1.090315 2.180518 2.761831 4.198595 46 H 6.023162 4.220466 2.781738 2.169501 1.092031 47 H 6.795350 4.715417 3.510908 2.171542 1.092350 48 H 5.800465 4.242386 2.824840 2.173973 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431320 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734905 6.613691 5.702217 0.000000 20 C 3.596568 2.537515 1.474678 4.227620 0.000000 21 C 4.716935 3.034791 2.503550 3.719596 1.400245 22 C 5.972914 4.411646 3.775466 2.453555 2.420880 23 C 6.316444 5.202737 4.266779 1.435446 2.792175 24 C 5.538467 4.939346 3.764796 2.453812 2.421006 25 C 4.155853 3.756629 2.486847 3.720133 1.399857 26 C 3.866639 6.243140 5.748630 10.259049 6.749700 27 C 4.882226 7.240976 6.555119 10.498691 7.364296 28 C 6.137897 8.534828 7.909152 11.834568 8.745819 29 C 6.585727 8.991400 8.551423 12.880028 9.539417 30 C 5.874168 8.214075 7.955367 12.694274 9.079995 31 C 4.527763 6.848250 6.598232 11.451494 7.747378 32 H 6.811759 8.020722 7.118343 8.894908 7.198057 33 H 5.697822 7.609180 7.193362 11.234540 8.049552 34 H 2.453236 4.195544 3.175768 7.072151 3.772540 35 H 2.120048 4.267290 4.329110 9.790072 5.699083 36 H 3.489726 1.079778 2.208768 6.611412 2.940055 37 H 4.822892 2.753585 2.729224 4.584753 2.161130 38 H 6.859527 5.077162 4.648627 2.675351 3.403679 39 H 6.179912 5.875687 4.633381 2.675762 3.403977 40 H 3.778621 4.023002 2.686490 4.593632 2.150925 41 H 4.904152 7.143605 6.283697 9.740822 6.905819 42 H 7.650919 10.059209 9.629268 13.898695 10.611322 43 H 6.517749 8.773107 8.654857 13.585983 9.854557 44 H 3.356463 5.095816 4.951349 9.787997 6.059556 45 H 2.579351 3.930742 3.508929 8.029969 4.423290 46 H 2.771831 4.805893 4.202504 8.590676 5.102984 47 H 2.697440 4.501089 4.416743 9.468550 5.611725 48 H 3.440352 5.716499 5.412542 10.249812 6.538557 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407638 1.399687 0.000000 24 C 2.789223 2.426692 1.399141 0.000000 25 C 2.414385 2.789154 2.407579 1.386122 0.000000 26 C 8.005967 9.042559 8.998271 7.904994 6.702800 27 C 8.679108 9.581407 9.337998 8.132223 7.057024 28 C 10.062305 10.964714 10.698533 9.472619 8.421826 29 C 10.818435 11.820530 11.681225 10.510780 9.378491 30 C 10.293823 11.396455 11.419738 10.343396 9.121491 31 C 8.937315 10.064377 10.147830 9.122114 7.867810 32 H 7.956194 8.389707 8.113936 7.365152 6.876988 33 H 9.046715 10.004977 10.067227 9.182441 8.135073 34 H 5.091901 5.978520 5.818463 4.709376 3.527032 35 H 6.793369 8.061461 8.385728 7.534692 6.162444 36 H 2.942642 4.261990 5.272407 5.281486 4.281286 37 H 1.084399 2.133405 3.385694 3.873386 3.401967 38 H 2.146860 1.083862 2.157565 3.408464 3.872991 39 H 3.873197 3.408573 2.157006 1.083981 2.147642 40 H 3.395674 3.872705 3.390761 2.142451 1.083568 41 H 8.239321 9.026692 8.651345 7.392826 6.419464 42 H 11.896440 12.887391 12.720085 11.529997 10.419632 43 H 11.021379 12.176183 12.282826 11.252827 9.998184 44 H 6.996864 8.149187 8.469541 7.717622 6.493478 45 H 5.341596 6.429063 6.724650 6.024283 4.851525 46 H 6.461725 7.448882 7.319269 6.159589 4.928102 47 H 6.817061 7.974641 8.117534 7.145034 5.828659 48 H 7.844175 8.946326 8.938187 7.824791 6.542700 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405792 1.385309 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443015 2.785971 2.380743 1.390394 0.000000 31 C 1.394881 2.378964 2.720508 2.394061 1.384309 32 H 5.560218 5.493351 6.271060 7.038544 7.091887 33 H 3.049552 3.542904 3.917727 3.899543 3.446083 34 H 3.196786 3.609138 4.993483 5.876985 5.634954 35 H 2.758423 4.040117 4.998648 5.055691 4.099469 36 H 7.296787 8.316166 9.604984 10.031186 9.209381 37 H 8.304606 9.118453 10.487266 11.129012 10.480072 38 H 10.013873 10.597533 11.981717 12.807400 12.337604 39 H 8.132080 8.174879 9.462232 10.593201 10.567437 40 H 5.898390 6.137822 7.480895 8.486463 8.320484 41 H 2.146028 1.081634 2.146001 3.402902 3.867498 42 H 3.908179 3.404864 2.147681 1.083161 2.162232 43 H 3.410118 3.868865 3.377282 2.162214 1.083387 44 H 2.752531 3.992738 4.928269 4.987506 4.058850 45 H 3.461354 4.469180 5.690092 6.121625 5.430924 46 H 3.332380 3.678393 4.770653 5.476123 5.248309 47 H 4.010190 4.742988 5.666726 5.989956 5.425550 48 H 2.668751 3.205850 3.956654 4.270931 3.875640 31 32 33 34 35 31 C 0.000000 32 H 6.400428 0.000000 33 H 2.984056 4.162694 0.000000 34 H 4.434797 5.024541 4.939195 0.000000 35 H 2.823833 7.125654 4.718306 3.491073 0.000000 36 H 7.845906 8.834742 8.538051 5.235762 5.212367 37 H 9.101409 8.413973 9.218446 5.622382 6.806253 38 H 10.990893 9.136129 10.836730 6.999235 8.928235 39 H 9.422617 7.413041 9.462537 4.995978 8.072196 40 H 7.124811 6.524154 7.562818 2.752489 5.623850 41 H 3.367017 5.155102 4.125699 3.169523 4.522609 42 H 3.386796 7.797067 4.661550 6.930395 6.062980 43 H 2.135597 7.884474 3.962160 6.556526 4.572166 44 H 2.821517 5.160972 2.696466 3.633625 2.562816 45 H 4.113787 4.605192 3.796821 2.539793 3.070227 46 H 4.258954 7.389565 6.179860 2.648064 3.061399 47 H 4.432714 8.586314 6.758286 3.889287 2.512521 48 H 3.076789 7.833436 5.640709 3.743056 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336627 0.000000 38 H 4.726934 2.457401 0.000000 39 H 6.291849 4.957326 4.303444 0.000000 40 H 4.747458 4.298084 4.956550 2.472129 0.000000 41 H 8.219342 8.790175 10.065131 7.332990 5.455556 42 H 11.095112 12.212083 13.878766 11.571654 9.507902 43 H 9.719362 11.123927 13.085563 11.529266 9.238703 44 H 5.985918 7.000233 8.945377 8.242310 6.075927 45 H 4.836267 5.447244 7.241064 6.598858 4.561234 46 H 5.816755 6.899213 8.475832 6.380842 4.040742 47 H 5.393060 7.007481 8.908479 7.556049 5.157831 48 H 6.714318 8.125875 9.936832 8.085838 5.700269 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518514 0.000000 44 H 4.475551 5.984451 4.538649 0.000000 45 H 4.538556 7.176790 6.087448 1.771961 0.000000 46 H 3.517994 6.436004 6.082749 4.762099 4.411243 47 H 4.911852 6.909415 6.005988 4.907031 4.852948 48 H 3.563850 5.172170 4.573846 4.424167 4.756197 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319142 0.0729750 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4815597499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4391036444 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000048 -0.000018 0.000024 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1828. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3654 3594. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 1828. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3655 3595. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000293 0.000002742 0.000000552 2 9 -0.000000124 0.000002191 0.000001362 3 9 -0.000002606 -0.000000108 -0.000000097 4 8 -0.000001830 0.000000964 -0.000002336 5 7 0.000001035 -0.000000412 0.000001700 6 7 0.000000129 -0.000000944 -0.000001117 7 7 0.000000784 -0.000000207 0.000001716 8 7 0.000000587 0.000000344 0.000001262 9 7 -0.000000698 -0.000003229 -0.000002112 10 6 0.000003462 -0.000001860 -0.000002379 11 6 0.000003499 -0.000001660 -0.000001153 12 6 0.000001453 0.000001354 0.000000870 13 6 0.000000747 -0.000002166 0.000000545 14 6 0.000001025 0.000001554 0.000001269 15 6 -0.000001876 0.000000587 -0.000000081 16 6 -0.000002085 0.000000804 0.000000501 17 6 0.000001049 0.000000489 0.000000199 18 6 -0.000000310 0.000000576 0.000000590 19 6 -0.000000690 -0.000001942 -0.000002787 20 6 0.000000841 -0.000000399 0.000000018 21 6 0.000001391 -0.000000605 0.000000510 22 6 0.000001494 -0.000001320 -0.000002010 23 6 -0.000000130 -0.000001528 -0.000000976 24 6 -0.000000809 -0.000001420 0.000000288 25 6 -0.000000728 -0.000001558 -0.000000137 26 6 -0.000000462 0.000000303 0.000000350 27 6 -0.000001257 -0.000000225 0.000000823 28 6 -0.000000143 0.000000105 -0.000001823 29 6 -0.000000229 0.000000669 0.000000802 30 6 -0.000000673 0.000001164 0.000001455 31 6 0.000000750 0.000001124 0.000000140 32 1 0.000002300 -0.000002342 -0.000000975 33 1 0.000001786 -0.000000469 0.000000500 34 1 -0.000001026 -0.000000123 0.000000144 35 1 -0.000000238 0.000002542 0.000001141 36 1 0.000000358 0.000001627 0.000001026 37 1 0.000000183 0.000000436 0.000000212 38 1 0.000000662 -0.000001399 -0.000000472 39 1 -0.000001111 -0.000002274 -0.000001688 40 1 -0.000000738 -0.000000904 -0.000001021 41 1 -0.000000984 -0.000000447 -0.000000570 42 1 -0.000001033 0.000000766 0.000000198 43 1 -0.000000077 0.000001836 0.000000892 44 1 0.000000901 0.000001190 0.000000643 45 1 0.000001502 -0.000000102 0.000000786 46 1 -0.000002334 0.000001339 0.000000388 47 1 -0.000002090 0.000001630 0.000000677 48 1 -0.000001953 0.000001303 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003499 RMS 0.000001302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002733 RMS 0.000000484 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 DE= 1.93D-10 DEPred=-1.23D-11 R=-1.57D+01 Trust test=-1.57D+01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00192 0.00272 0.00338 0.00487 Eigenvalues --- 0.00874 0.01002 0.01410 0.01554 0.01728 Eigenvalues --- 0.01825 0.01877 0.01984 0.02067 0.02114 Eigenvalues --- 0.02143 0.02158 0.02163 0.02183 0.02206 Eigenvalues --- 0.02224 0.02239 0.02244 0.02251 0.02252 Eigenvalues --- 0.02280 0.02288 0.02352 0.02413 0.02512 Eigenvalues --- 0.02642 0.03058 0.03284 0.04424 0.04605 Eigenvalues --- 0.04953 0.05168 0.05363 0.05491 0.05609 Eigenvalues --- 0.05825 0.06050 0.06562 0.06864 0.07169 Eigenvalues --- 0.08161 0.08381 0.08745 0.09505 0.12365 Eigenvalues --- 0.12891 0.14679 0.15030 0.15532 0.15775 Eigenvalues --- 0.15920 0.15962 0.15996 0.16004 0.16011 Eigenvalues --- 0.16018 0.16078 0.16207 0.16690 0.18433 Eigenvalues --- 0.18908 0.19806 0.20938 0.21856 0.21998 Eigenvalues --- 0.22352 0.22900 0.23059 0.23559 0.23822 Eigenvalues --- 0.24370 0.24483 0.24737 0.24811 0.25002 Eigenvalues --- 0.25073 0.25711 0.25904 0.26431 0.26760 Eigenvalues --- 0.28634 0.29551 0.29917 0.30958 0.32222 Eigenvalues --- 0.32607 0.33477 0.34268 0.34460 0.34560 Eigenvalues --- 0.34663 0.34836 0.34861 0.35326 0.35494 Eigenvalues --- 0.35506 0.35525 0.35568 0.35614 0.35733 Eigenvalues --- 0.35929 0.35993 0.36304 0.36657 0.37689 Eigenvalues --- 0.38634 0.40584 0.40742 0.42422 0.42768 Eigenvalues --- 0.43670 0.44359 0.44876 0.45742 0.46127 Eigenvalues --- 0.46673 0.46759 0.47120 0.47255 0.48149 Eigenvalues --- 0.48374 0.48555 0.50450 0.51559 0.52092 Eigenvalues --- 0.52659 0.53071 0.54512 0.56072 0.59855 Eigenvalues --- 0.63552 0.67704 1.27184 Eigenvalue 1 is 1.69D-08 Eigenvector: D19 D18 D16 D15 D17 1 0.31016 0.29779 0.26456 0.25219 0.22987 D75 D73 D76 D74 D67 1 -0.22116 -0.21597 -0.21545 -0.21025 0.19875 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-1.23190247D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03690 0.55842 0.16703 0.10205 0.13559 Iteration 1 RMS(Cart)= 0.00006842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 -0.00001 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65404 0.00000 -0.00001 0.00000 -0.00001 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49453 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46220 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95524 0.00000 -0.00001 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00001 0.00000 0.00001 3.13765 D71 3.10443 0.00000 0.00000 0.00000 0.00000 3.10443 D72 -0.02647 0.00000 0.00002 0.00000 0.00002 -0.02645 D73 2.83194 0.00000 0.00003 0.00000 0.00003 2.83198 D74 -0.30742 0.00000 0.00001 0.00000 0.00001 -0.30741 D75 -0.32083 0.00000 0.00001 0.00000 0.00002 -0.32082 D76 2.82299 0.00000 0.00000 0.00000 0.00000 2.82298 D77 3.13260 0.00000 -0.00003 0.00000 -0.00003 3.13257 D78 -0.02756 0.00000 -0.00002 0.00000 -0.00002 -0.02757 D79 -0.01121 0.00000 -0.00001 0.00000 -0.00001 -0.01122 D80 3.11182 0.00000 0.00000 0.00000 0.00000 3.11182 D81 -3.13623 0.00000 0.00002 0.00000 0.00002 -3.13621 D82 -0.00114 0.00000 0.00002 0.00000 0.00002 -0.00112 D83 0.00754 0.00000 0.00000 0.00000 0.00001 0.00755 D84 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14054 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13919 0.00000 0.00002 0.00000 0.00002 3.13921 D87 -3.11601 0.00000 -0.00001 0.00000 -0.00001 -3.11601 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13797 0.00000 0.00002 0.00000 0.00002 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00604 0.00000 0.00001 0.00000 0.00001 0.00605 D92 -3.13153 0.00000 -0.00001 0.00000 -0.00001 -3.13153 D93 -3.14158 0.00000 -0.00002 0.00000 -0.00002 3.14158 D94 0.00316 0.00000 -0.00001 0.00000 -0.00001 0.00315 D95 -0.00402 0.00000 -0.00001 0.00000 -0.00001 -0.00403 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13509 0.00000 0.00001 0.00000 0.00001 -3.13508 D99 3.13842 0.00000 0.00000 0.00000 -0.00001 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10965 0.00000 0.00001 0.00000 0.00001 -3.10964 D102 0.02717 0.00000 0.00000 0.00000 0.00000 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13858 0.00000 -0.00001 0.00000 -0.00001 3.13857 D105 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02216 D106 3.10870 0.00000 -0.00001 0.00000 0.00000 3.10870 D107 -3.13281 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00194 0.00000 0.00001 0.00000 0.00000 -0.00194 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14020 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13178 0.00000 -0.00001 0.00000 -0.00001 3.13177 D122 0.00072 0.00000 -0.00001 0.00000 -0.00001 0.00072 D123 -0.00872 0.00000 -0.00001 0.00000 -0.00001 -0.00873 D124 -3.13977 0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000437 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.294945D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992899 7.927633 6.677164 2 9 0 -2.007186 10.812288 2.835663 3 9 0 2.411849 9.469668 -0.000261 4 8 0 1.072980 8.393466 4.471032 5 7 0 1.117289 11.169566 5.084522 6 7 0 2.151572 10.906419 5.915107 7 7 0 2.699989 12.550450 4.462616 8 7 0 -0.511361 7.358194 6.486196 9 7 0 3.789783 4.281998 11.978676 10 6 0 3.071505 11.759030 5.503629 11 6 0 1.464429 12.145018 4.227298 12 6 0 -0.104910 10.396123 5.145249 13 6 0 -0.064511 9.169023 4.193343 14 6 0 -1.365192 8.319391 4.372096 15 6 0 -1.373694 7.104179 3.433482 16 6 0 -1.499354 7.859268 5.800298 17 6 0 -2.209253 7.235653 8.040488 18 6 0 -0.890928 7.007127 7.765301 19 6 0 2.997868 4.744354 11.268493 20 6 0 0.109711 6.429042 8.681389 21 6 0 -0.108376 6.398535 10.064210 22 6 0 0.832843 5.843712 10.916365 23 6 0 2.017540 5.316277 10.389654 24 6 0 2.251316 5.349028 9.010573 25 6 0 1.300639 5.902679 8.167355 26 6 0 0.062355 9.652424 2.751272 27 6 0 1.187875 9.325570 1.997017 28 6 0 1.313102 9.799831 0.701456 29 6 0 0.352728 10.600398 0.105751 30 6 0 -0.775807 10.932642 0.846844 31 6 0 -0.899421 10.457761 2.141262 32 1 0 4.042477 11.816317 5.974939 33 1 0 0.795195 12.524359 3.468576 34 1 0 0.904885 7.946734 5.320353 35 1 0 -2.219823 8.956946 4.135778 36 1 0 -2.757765 7.022025 8.945705 37 1 0 -1.011557 6.825667 10.485808 38 1 0 0.658259 5.825564 11.985921 39 1 0 3.170051 4.940549 8.605497 40 1 0 1.475471 5.924359 7.098203 41 1 0 1.961234 8.705597 2.430009 42 1 0 0.485205 10.953968 -0.909471 43 1 0 -1.559175 11.555895 0.432577 44 1 0 -0.946185 11.045201 4.900579 45 1 0 -0.210403 10.061402 6.177538 46 1 0 -0.494464 6.482343 3.614599 47 1 0 -2.270252 6.502749 3.599900 48 1 0 -1.365000 7.426585 2.389907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904079 0.000000 3 F 8.727955 5.419683 0.000000 4 O 4.649236 4.244119 4.789910 0.000000 5 N 5.471771 3.866181 5.515484 2.843425 0.000000 6 N 5.993286 5.175626 6.092912 3.092514 1.352354 7 N 7.660524 5.275005 5.430609 4.464050 2.190559 8 N 2.553187 5.243534 7.421429 2.764564 4.375357 9 N 9.348875 12.642952 13.126521 8.980530 10.104958 10 C 7.268685 5.814418 5.997427 4.048132 2.083766 11 C 6.607265 3.970507 5.091891 3.779785 1.344190 12 C 4.096424 3.020933 5.802471 2.419220 1.447644 13 C 4.035576 2.884025 4.879453 1.404452 2.488579 14 C 2.848903 2.997885 5.891238 2.441303 3.846266 15 C 3.717711 3.809038 5.631738 2.953809 5.045622 16 C 1.733276 4.215125 7.178954 2.944354 4.279863 17 C 1.718019 6.318493 9.539343 4.985440 5.939637 18 C 2.539618 6.326659 8.790700 4.078122 5.342790 19 C 8.191633 11.531826 12.233431 7.951522 9.113804 20 C 3.986086 7.607011 9.482420 4.744888 6.035332 21 C 4.704327 8.679780 10.820211 6.054667 7.004447 22 C 6.078639 9.902033 11.610924 6.935506 7.902913 23 C 6.760641 10.171889 11.196271 6.737313 7.950841 24 C 6.292519 9.279631 9.909620 5.591468 7.111860 25 C 4.975498 7.966988 8.981545 4.463032 6.105536 26 C 5.265179 2.373901 3.622770 2.358794 2.976351 27 C 6.429376 3.622440 2.346912 2.646274 3.596943 28 C 7.599728 4.074827 1.344865 4.030536 4.596280 29 C 7.843492 3.614763 2.351546 4.944187 5.069188 30 C 6.923742 2.342259 3.608190 4.795849 4.647350 31 C 5.599876 1.354631 4.065336 3.685038 3.638209 32 H 8.069170 6.889235 6.623347 4.774469 3.125357 33 H 6.765691 3.344414 4.896686 4.259853 2.133187 34 H 4.127230 4.781762 5.735783 0.974255 3.238423 35 H 2.848820 2.275480 6.230738 3.357448 4.114865 36 H 2.453914 7.229252 10.618201 6.047989 6.864902 37 H 4.432360 8.683844 11.343196 6.555976 7.250885 38 H 6.777356 10.756358 12.650025 7.952338 8.740616 39 H 7.114991 9.724818 9.754325 5.780497 7.443907 40 H 4.914949 7.361386 7.989632 3.627744 5.629868 41 H 6.571681 4.511215 2.587097 2.247709 3.718848 42 H 8.877666 4.500901 2.596492 5.987609 6.031084 43 H 7.363065 2.555091 4.506520 5.765268 5.380828 44 H 4.130923 2.333206 6.146294 3.360541 2.075385 45 H 3.541875 3.867866 6.737326 2.709473 2.045844 46 H 4.208367 4.652257 5.517063 2.615865 5.169960 47 H 3.467285 4.384676 6.609527 3.938386 5.954722 48 H 4.613207 3.474778 4.914436 3.348087 5.237616 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472947 6.431732 0.000000 9 N 9.128721 11.227026 7.624313 0.000000 10 C 1.320052 1.359440 5.759316 9.917065 0.000000 11 C 2.203405 1.321498 5.649784 11.283537 2.088229 12 C 2.438195 3.602023 3.345498 9.962273 3.474991 13 C 3.300613 4.375960 2.955665 9.967447 4.273123 14 C 4.630467 5.868198 2.474338 10.036652 5.726758 15 C 5.748304 6.878654 3.182328 10.375286 6.761135 16 C 4.756845 6.436697 1.302944 8.885054 6.015722 17 C 6.083467 8.071487 2.305142 7.760273 7.401554 18 C 5.280577 7.384500 1.379647 6.862063 6.587611 19 C 8.206461 10.360686 6.482068 1.159855 9.079910 20 C 5.645212 7.872688 2.463316 5.387470 6.875984 21 C 6.530194 8.781277 3.726328 4.831206 7.723046 22 C 7.237585 9.493021 4.871030 3.508697 8.324681 23 C 7.161649 9.377034 5.079542 2.595298 8.154333 24 C 6.362110 8.529108 4.247541 3.509283 7.352516 25 C 5.552848 7.737966 2.868477 4.832040 6.672949 26 C 3.993393 4.276023 4.420668 11.308412 4.590016 27 C 4.333501 4.331919 5.187553 11.482206 4.665417 28 C 5.395343 4.861655 6.538614 12.796723 5.476432 29 C 6.089179 5.319268 7.208926 13.881710 6.153963 30 C 5.852993 5.269941 6.681984 13.747486 6.096751 31 C 4.873578 4.766947 5.351296 12.526109 5.363493 32 H 2.099289 2.151359 6.393253 9.637151 1.080834 33 H 3.231563 2.148729 6.123919 12.219896 3.147817 34 H 3.266144 5.015208 1.926479 8.129341 4.388785 35 H 5.106423 6.101200 3.316522 10.930762 6.141729 36 H 6.955188 8.969318 3.347914 7.718617 8.262415 37 H 6.895595 9.100965 4.065793 5.634871 8.113666 38 H 8.056044 10.295284 5.827858 3.491288 9.113171 39 H 6.623224 8.677270 4.887661 3.492291 7.491527 40 H 5.165051 7.235389 2.525458 5.645565 6.255668 41 H 4.126228 4.411366 4.937801 10.681239 4.472504 42 H 7.025234 6.026056 8.283637 14.884212 6.961675 43 H 6.652038 5.947339 7.440761 14.657194 6.870228 44 H 3.262611 3.968900 4.036988 10.875190 4.124931 45 H 2.522271 4.196034 2.737367 9.113517 3.755931 46 H 5.645024 6.909819 3.002245 9.651636 6.642891 47 H 6.656202 7.875422 3.486573 10.576372 7.732208 48 H 6.074748 6.861068 4.184850 11.331580 6.938870 11 12 13 14 15 11 C 0.000000 12 C 2.522716 0.000000 13 C 3.345947 1.553555 0.000000 14 C 4.760582 2.549292 1.563840 0.000000 15 C 5.839105 3.921333 2.560259 1.535516 0.000000 16 C 5.442976 2.968029 2.521217 1.506478 2.487522 17 C 7.220680 4.774855 4.810235 3.917146 4.684010 18 C 6.668065 4.355202 4.256247 3.668897 4.359718 19 C 10.329554 8.891785 8.888960 8.909404 9.277216 20 C 7.372012 5.318654 5.261217 4.931406 5.495164 21 C 8.340583 6.338525 6.491888 6.137543 6.787158 22 C 9.211351 7.410102 7.553937 7.334017 7.902602 23 C 9.214785 7.603513 7.587678 7.528119 7.942632 24 C 8.347717 6.779800 6.569712 6.589208 6.879332 25 C 7.383608 5.594616 5.322162 5.229832 5.568233 26 C 3.218306 2.512407 1.526217 2.538097 3.003531 27 C 3.605541 3.567736 2.533145 3.629262 3.682342 28 C 4.237259 4.702512 3.806443 4.778970 4.685016 29 C 4.539700 5.064355 4.351015 5.133803 5.126195 30 C 4.232728 4.383405 3.849071 4.427624 4.658894 31 C 3.575775 3.107890 2.562998 3.125090 3.625091 32 H 3.131873 4.461632 5.200924 6.636301 7.615653 33 H 1.080478 2.854962 3.538737 4.813042 5.838121 34 H 4.374180 2.655156 1.924545 2.488236 3.076054 35 H 4.872976 2.750112 2.166486 1.092115 2.154507 36 H 8.144652 5.732857 5.869256 4.953819 5.683925 37 H 8.578750 6.487815 6.781101 6.303471 7.067108 38 H 10.039006 8.262399 8.510311 8.263405 8.883012 39 H 8.601287 7.243063 6.914440 7.064467 7.216416 40 H 6.851191 5.129163 4.619265 4.608385 4.789562 41 H 3.912375 3.807802 2.725391 3.871172 3.833177 42 H 5.363196 6.108933 5.433869 6.185460 6.094065 43 H 4.887654 5.066482 4.698355 5.102195 5.371928 44 H 2.733855 1.090371 2.190337 2.808006 4.226913 45 H 3.309072 1.090316 2.180518 2.761840 4.198602 46 H 6.023168 4.220464 2.781736 2.169497 1.092030 47 H 6.795342 4.715418 3.510909 2.171545 1.092350 48 H 5.800456 4.242392 2.824844 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734911 6.613675 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716938 3.034782 2.503548 3.719592 1.400245 22 C 5.972918 4.411634 3.775464 2.453552 2.420878 23 C 6.316449 5.202727 4.266777 1.435443 2.792172 24 C 5.538474 4.939342 3.764796 2.453808 2.421005 25 C 4.155858 3.756629 2.486849 3.720129 1.399857 26 C 3.866640 6.243140 5.748637 10.259115 6.749720 27 C 4.882232 7.240979 6.555127 10.498756 7.364315 28 C 6.137905 8.534834 7.909162 11.834634 8.745839 29 C 6.585732 8.991402 8.551431 12.880094 9.539436 30 C 5.874168 8.214074 7.955373 12.694341 9.080014 31 C 4.527762 6.848249 6.598239 11.451560 7.747399 32 H 6.811801 8.020792 7.118440 8.895256 7.198212 33 H 5.697802 7.609172 7.193378 11.234720 8.049608 34 H 2.453235 4.195549 3.175779 7.072211 3.772565 35 H 2.120047 4.267285 4.329110 9.790089 5.699088 36 H 3.489722 1.079778 2.208769 6.611387 2.940053 37 H 4.822891 2.753571 2.729219 4.584751 2.161129 38 H 6.859532 5.077147 4.648624 2.675348 3.403678 39 H 6.179919 5.875683 4.633381 2.675759 3.403976 40 H 3.778626 4.023008 2.686494 4.593628 2.150926 41 H 4.904161 7.143611 6.283707 9.740886 6.905838 42 H 7.650924 10.059212 9.629276 13.898762 10.611341 43 H 6.517750 8.773107 8.654865 13.586052 9.854578 44 H 3.356435 5.095785 4.951335 9.788082 6.059568 45 H 2.579360 3.930756 3.508945 8.030057 4.423322 46 H 2.771824 4.805879 4.202488 8.590639 5.102963 47 H 2.697439 4.501076 4.416729 9.468493 5.611701 48 H 3.440354 5.716493 5.412536 10.249794 6.538548 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386121 0.000000 26 C 8.005998 9.042604 8.998322 7.905037 6.702827 27 C 8.679136 9.581449 9.338047 8.132266 7.057051 28 C 10.062334 10.964757 10.698583 9.472662 8.421852 29 C 10.818464 11.820573 11.681275 10.510822 9.378515 30 C 10.293854 11.396501 11.419788 10.343437 9.121515 31 C 8.937347 10.064424 10.147881 9.122156 7.867835 32 H 7.956386 8.389962 8.114222 7.365402 6.877170 33 H 9.046797 10.005100 10.067367 9.182558 8.135148 34 H 5.091934 5.978565 5.818514 4.709423 3.527066 35 H 6.793377 8.061473 8.385743 7.534705 6.162452 36 H 2.942628 4.261970 5.272390 5.281479 4.281286 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147641 40 H 3.395675 3.872704 3.390759 2.142451 1.083569 41 H 8.239347 9.026732 8.651394 7.392870 6.419492 42 H 11.896469 12.887435 12.720135 11.530038 10.419656 43 H 11.021413 12.176231 12.282879 11.252869 9.998209 44 H 6.996893 8.149240 8.469603 7.717671 6.493502 45 H 5.341649 6.429133 6.724720 6.024335 4.851556 46 H 6.461700 7.448851 7.319238 6.159565 4.928082 47 H 6.817028 7.974596 8.117489 7.145000 5.828635 48 H 7.844164 8.946312 8.938173 7.824782 6.542693 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405794 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384308 32 H 5.560202 5.493309 6.270991 7.038471 7.091834 33 H 3.049523 3.542871 3.917682 3.899486 3.446026 34 H 3.196782 3.609133 4.993478 5.876980 5.634950 35 H 2.758420 4.040122 4.998658 5.055697 4.099469 36 H 7.296786 8.316169 9.604989 10.031187 9.209378 37 H 8.304631 9.118475 10.487289 11.129036 10.480098 38 H 10.013925 10.597582 11.981768 12.807452 12.337659 39 H 8.132127 8.174927 9.462280 10.593247 10.567482 40 H 5.898405 6.137838 7.480911 8.486477 8.320496 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908179 3.404864 2.147681 1.083161 2.162232 43 H 3.410119 3.868864 3.377282 2.162213 1.083387 44 H 2.752545 3.992746 4.928281 4.987524 4.058875 45 H 3.461353 4.469160 5.690076 6.121620 5.430934 46 H 3.332386 3.678420 4.770684 5.476142 5.248313 47 H 4.010196 4.743015 5.666759 5.989978 5.425554 48 H 2.668761 3.205882 3.956690 4.270954 3.875645 31 32 33 34 35 31 C 0.000000 32 H 6.400399 0.000000 33 H 2.984009 4.162694 0.000000 34 H 4.434795 5.024604 4.939206 0.000000 35 H 2.823828 7.125652 4.718254 3.491067 0.000000 36 H 7.845902 8.834817 8.538041 5.235769 5.212360 37 H 9.101436 8.414142 9.218513 5.622407 6.806257 38 H 10.990948 9.136408 10.836870 6.999284 8.928250 39 H 9.422662 7.413308 9.462667 4.996027 8.072210 40 H 7.124824 6.524294 7.562868 2.752512 5.623855 41 H 3.367017 5.155064 4.125677 3.169517 4.522617 42 H 3.386795 7.796983 4.661493 6.930390 6.062987 43 H 2.135598 7.884422 3.962105 6.556524 4.572165 44 H 2.821543 5.160971 2.696469 3.633617 2.562788 45 H 4.113803 4.605189 3.796822 2.539775 3.070240 46 H 4.258951 7.389609 6.179846 2.648059 3.061398 47 H 4.432711 8.586348 6.758254 3.889286 2.512527 48 H 3.076787 7.833455 5.640680 3.743054 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726907 2.457403 0.000000 39 H 6.291843 4.957326 4.303442 0.000000 40 H 4.747465 4.298084 4.956549 2.472128 0.000000 41 H 8.219347 8.790195 10.065177 7.333040 5.455574 42 H 11.095113 12.212107 13.878819 11.571699 9.507915 43 H 9.719360 11.123956 13.085621 11.529311 9.238715 44 H 5.985885 7.000252 8.945441 8.242365 6.075936 45 H 4.836281 5.447294 7.241147 6.598908 4.561241 46 H 5.816742 6.899186 8.475799 6.380820 4.040729 47 H 5.393046 7.007447 8.908428 7.556015 5.157820 48 H 6.714310 8.125862 9.936817 8.085829 5.700265 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475550 5.984470 4.538680 0.000000 45 H 4.538523 7.176785 6.087469 1.771965 0.000000 46 H 3.518035 6.436023 6.082747 4.762087 4.411237 47 H 4.911890 6.909438 6.005985 4.907014 4.852958 48 H 3.563891 5.172194 4.573844 4.424168 4.756207 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319165 0.0729738 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4785415402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4360854030 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000065 0.000019 -0.000023 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3024 2997. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000102 0.000001977 0.000001134 2 9 0.000000442 0.000001823 0.000001302 3 9 -0.000001305 -0.000000593 -0.000000830 4 8 -0.000000034 -0.000000285 -0.000000641 5 7 0.000001438 -0.000000132 -0.000000014 6 7 0.000001855 -0.000001309 -0.000000391 7 7 0.000002203 -0.000001346 -0.000000327 8 7 -0.000000486 0.000000293 0.000000250 9 7 0.000000032 -0.000003083 -0.000001894 10 6 0.000002124 -0.000001638 -0.000000544 11 6 0.000001371 -0.000000779 -0.000000083 12 6 0.000001073 0.000000268 0.000000424 13 6 -0.000000516 0.000000403 0.000000208 14 6 -0.000000428 0.000001641 0.000000460 15 6 -0.000001928 0.000001293 0.000000318 16 6 -0.000000188 0.000001057 0.000000808 17 6 0.000000362 0.000001200 0.000000683 18 6 0.000000121 0.000000424 0.000000385 19 6 -0.000000170 -0.000002536 -0.000001656 20 6 -0.000000078 -0.000000306 -0.000000303 21 6 0.000000363 -0.000000331 -0.000000217 22 6 0.000000605 -0.000001163 -0.000000451 23 6 -0.000000128 -0.000001719 -0.000001015 24 6 -0.000000543 -0.000001707 -0.000001266 25 6 -0.000000682 -0.000000986 -0.000000808 26 6 -0.000000445 0.000000483 0.000000112 27 6 -0.000000925 -0.000000030 -0.000000233 28 6 -0.000001423 0.000000199 0.000000025 29 6 -0.000000782 0.000000714 0.000000236 30 6 -0.000000288 0.000001339 0.000000816 31 6 0.000000064 0.000001266 0.000000793 32 1 0.000002313 -0.000002450 -0.000000982 33 1 0.000001820 0.000000038 0.000000510 34 1 -0.000000587 -0.000000482 0.000000026 35 1 -0.000000181 0.000001886 0.000001109 36 1 0.000000442 0.000001463 0.000001037 37 1 0.000000924 0.000000111 0.000000256 38 1 0.000000922 -0.000001124 -0.000000513 39 1 -0.000001002 -0.000002230 -0.000001603 40 1 -0.000000997 -0.000000974 -0.000000764 41 1 -0.000001065 -0.000000615 -0.000000608 42 1 -0.000000990 0.000000818 0.000000317 43 1 -0.000000080 0.000001929 0.000001206 44 1 0.000001524 0.000000848 0.000000849 45 1 0.000001111 0.000000247 0.000000471 46 1 -0.000001884 0.000000714 0.000000083 47 1 -0.000001967 0.000001928 0.000000723 48 1 -0.000001906 0.000001455 0.000000603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003083 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000386 RMS 0.000000080 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 DE= -1.50D-10 DEPred=-2.29D-10 R= 6.54D-01 Trust test= 6.54D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00295 0.00337 0.00593 0.00745 Eigenvalues --- 0.00901 0.01020 0.01584 0.01629 0.01831 Eigenvalues --- 0.01868 0.01959 0.01990 0.02094 0.02101 Eigenvalues --- 0.02126 0.02157 0.02175 0.02200 0.02208 Eigenvalues --- 0.02222 0.02232 0.02241 0.02251 0.02254 Eigenvalues --- 0.02268 0.02296 0.02361 0.02458 0.02506 Eigenvalues --- 0.02653 0.03157 0.03910 0.04339 0.04737 Eigenvalues --- 0.04901 0.05066 0.05343 0.05594 0.05664 Eigenvalues --- 0.05855 0.06224 0.06518 0.06940 0.07334 Eigenvalues --- 0.08378 0.08574 0.09130 0.09462 0.12423 Eigenvalues --- 0.14163 0.14728 0.15064 0.15343 0.15755 Eigenvalues --- 0.15943 0.15956 0.15995 0.16000 0.16012 Eigenvalues --- 0.16023 0.16079 0.16160 0.17098 0.18437 Eigenvalues --- 0.18846 0.19281 0.20365 0.21700 0.22042 Eigenvalues --- 0.22278 0.22861 0.22977 0.23386 0.23745 Eigenvalues --- 0.24008 0.24334 0.24682 0.24884 0.25012 Eigenvalues --- 0.25441 0.25668 0.25780 0.26414 0.26728 Eigenvalues --- 0.29187 0.29626 0.30048 0.30742 0.32280 Eigenvalues --- 0.32509 0.33342 0.34166 0.34477 0.34551 Eigenvalues --- 0.34624 0.34758 0.35000 0.35233 0.35501 Eigenvalues --- 0.35520 0.35533 0.35564 0.35591 0.35655 Eigenvalues --- 0.35949 0.36016 0.36104 0.36381 0.37241 Eigenvalues --- 0.38557 0.40675 0.41412 0.42160 0.42787 Eigenvalues --- 0.43194 0.44001 0.44594 0.45305 0.45853 Eigenvalues --- 0.46353 0.46946 0.47065 0.47394 0.48000 Eigenvalues --- 0.48333 0.48669 0.49869 0.51675 0.52128 Eigenvalues --- 0.52970 0.53654 0.54706 0.55909 0.59937 Eigenvalues --- 0.63089 0.67021 1.27601 Eigenvalue 1 is 2.55D-08 Eigenvector: D50 D65 D48 D67 D63 1 -0.25198 -0.24563 -0.23103 -0.22777 -0.21913 D66 D52 D68 D64 D75 1 -0.20487 -0.19179 -0.18701 -0.17837 0.17221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-3.70968199D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.79629 0.08187 0.05363 -0.02613 0.09434 Iteration 1 RMS(Cart)= 0.00001663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86024 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00001 1.91788 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91355 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92284 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 0.00000 0.00000 0.00000 0.00000 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07938 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09959 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 A85 3.14191 0.00000 0.00000 0.00001 0.00001 3.14191 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12763 0.00000 0.00000 0.00000 0.00000 3.12763 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11308 0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.26406 0.00000 0.00000 0.00001 0.00001 1.26406 D6 -0.84941 0.00000 0.00000 0.00000 0.00000 -0.84941 D7 -2.95042 0.00000 0.00000 0.00000 0.00000 -2.95042 D8 0.00509 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08665 0.00000 0.00000 0.00000 0.00000 3.08664 D10 -0.00610 0.00000 0.00000 0.00000 0.00001 -0.00610 D11 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D12 -3.08129 0.00000 0.00000 0.00000 0.00000 -3.08129 D13 0.06780 0.00000 0.00000 -0.00001 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-1.06627 0.00000 0.00000 -0.00001 -0.00001 -1.06628 D52 -2.13107 0.00000 0.00000 -0.00002 -0.00002 -2.13109 D53 1.04244 0.00000 0.00000 -0.00001 -0.00001 1.04243 D54 1.00700 0.00000 0.00000 0.00001 0.00001 1.00701 D55 3.10348 0.00000 0.00000 0.00001 0.00001 3.10350 D56 -1.08917 0.00000 0.00000 0.00001 0.00001 -1.08916 D57 -1.13158 0.00000 0.00000 0.00001 0.00001 -1.13157 D58 0.96490 0.00000 0.00000 0.00001 0.00001 0.96491 D59 3.05543 0.00000 0.00000 0.00001 0.00001 3.05544 D60 3.08497 0.00000 0.00000 0.00001 0.00001 3.08498 D61 -1.10174 0.00000 0.00000 0.00001 0.00001 -1.10173 D62 0.98879 0.00000 0.00000 0.00001 0.00001 0.98880 D63 2.36966 0.00000 0.00000 -0.00001 -0.00001 2.36965 D64 -0.78750 0.00000 0.00000 -0.00001 -0.00001 -0.78751 D65 -1.76460 0.00000 0.00000 -0.00002 -0.00001 -1.76461 D66 1.36142 0.00000 0.00000 -0.00001 -0.00001 1.36141 D67 0.30963 0.00000 0.00000 -0.00001 -0.00001 0.30962 D68 -2.84753 0.00000 0.00000 -0.00001 -0.00001 -2.84754 D69 -0.01466 0.00000 0.00000 -0.00001 -0.00001 -0.01466 D70 3.13765 0.00000 0.00000 -0.00001 -0.00001 3.13764 D71 3.10443 0.00000 0.00000 0.00000 0.00000 3.10443 D72 -0.02645 0.00000 0.00000 0.00000 0.00000 -0.02645 D73 2.83198 0.00000 0.00000 0.00002 0.00001 2.83199 D74 -0.30741 0.00000 0.00000 0.00001 0.00001 -0.30740 D75 -0.32082 0.00000 0.00000 0.00002 0.00001 -0.32080 D76 2.82298 0.00000 0.00000 0.00001 0.00001 2.82300 D77 3.13257 0.00000 0.00000 0.00000 0.00001 3.13257 D78 -0.02757 0.00000 0.00000 0.00000 0.00000 -0.02757 D79 -0.01122 0.00000 0.00000 0.00001 0.00001 -0.01121 D80 3.11182 0.00000 0.00000 0.00000 0.00000 3.11183 D81 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D82 -0.00112 0.00000 0.00000 0.00000 -0.00001 -0.00112 D83 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D84 -3.14054 0.00000 0.00000 -0.00001 -0.00001 -3.14055 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13921 0.00000 0.00000 0.00000 -0.00001 3.13920 D87 -3.11601 0.00000 0.00000 0.00000 0.00000 -3.11602 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00604 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13508 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10964 0.00000 0.00000 0.00001 0.00001 -3.10963 D102 0.02718 0.00000 0.00000 0.00001 0.00001 0.02719 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02216 0.00000 0.00000 -0.00001 -0.00001 -0.02217 D106 3.10870 0.00000 0.00000 -0.00001 -0.00001 3.10869 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13177 0.00000 0.00000 -0.00001 -0.00001 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.504735D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927646 6.677168 2 9 0 -2.007203 10.812259 2.835659 3 9 0 2.411871 9.469725 -0.000243 4 8 0 1.072974 8.393454 4.471025 5 7 0 1.117293 11.169552 5.084516 6 7 0 2.151583 10.906395 5.915089 7 7 0 2.699994 12.550435 4.462606 8 7 0 -0.511368 7.358181 6.486192 9 7 0 3.789789 4.282015 11.978683 10 6 0 3.071517 11.759004 5.503608 11 6 0 1.464428 12.145010 4.227298 12 6 0 -0.104909 10.396114 5.145246 13 6 0 -0.064516 9.169015 4.193340 14 6 0 -1.365197 8.319384 4.372092 15 6 0 -1.373697 7.104171 3.433481 16 6 0 -1.499358 7.859263 5.800296 17 6 0 -2.209254 7.235662 8.040489 18 6 0 -0.890930 7.007126 7.765300 19 6 0 2.997873 4.744370 11.268499 20 6 0 0.109708 6.429042 8.681390 21 6 0 -0.108379 6.398534 10.064210 22 6 0 0.832843 5.843718 10.916368 23 6 0 2.017541 5.316285 10.389659 24 6 0 2.251315 5.349031 9.010578 25 6 0 1.300638 5.902681 8.167358 26 6 0 0.062350 9.652419 2.751271 27 6 0 1.187880 9.325588 1.997022 28 6 0 1.313111 9.799864 0.701468 29 6 0 0.352731 10.600422 0.105762 30 6 0 -0.775815 10.932643 0.846848 31 6 0 -0.899431 10.457750 2.141262 32 1 0 4.042495 11.816281 5.974908 33 1 0 0.795191 12.524358 3.468584 34 1 0 0.904877 7.946718 5.320346 35 1 0 -2.219827 8.956938 4.135773 36 1 0 -2.757764 7.022042 8.945710 37 1 0 -1.011560 6.825662 10.485809 38 1 0 0.658262 5.825575 11.985924 39 1 0 3.170050 4.940552 8.605503 40 1 0 1.475468 5.924355 7.098207 41 1 0 1.961247 8.705624 2.430015 42 1 0 0.485212 10.954005 -0.909456 43 1 0 -1.559188 11.555890 0.432582 44 1 0 -0.946180 11.045195 4.900575 45 1 0 -0.210405 10.061399 6.177537 46 1 0 -0.494471 6.482328 3.614606 47 1 0 -2.270260 6.502747 3.599890 48 1 0 -1.364990 7.426577 2.389906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904057 0.000000 3 F 8.727966 5.419683 0.000000 4 O 4.649235 4.244117 4.789910 0.000000 5 N 5.471763 3.866198 5.515443 2.843423 0.000000 6 N 5.993282 5.175641 6.092859 3.092506 1.352354 7 N 7.660516 5.275028 5.430544 4.464051 2.190560 8 N 2.553188 5.243526 7.421441 2.764567 4.375361 9 N 9.348881 12.642946 13.126525 8.980531 10.104946 10 C 7.268680 5.814437 5.997359 4.048126 2.083766 11 C 6.607254 3.970530 5.091847 3.779790 1.344189 12 C 4.096415 3.020942 5.802451 2.419220 1.447644 13 C 4.035571 2.884021 4.879453 1.404453 2.488577 14 C 2.848904 2.997869 5.891251 2.441302 3.846266 15 C 3.717719 3.809021 5.631770 2.953803 5.045619 16 C 1.733278 4.215111 7.178966 2.944353 4.279862 17 C 1.718019 6.318475 9.539351 4.985437 5.939629 18 C 2.539620 6.326647 8.790708 4.078122 5.342786 19 C 8.191638 11.531819 12.233435 7.951523 9.113792 20 C 3.986089 7.607001 9.482429 4.744889 6.035327 21 C 4.704329 8.679773 10.820217 6.054670 7.004445 22 C 6.078642 9.902026 11.610929 6.935508 7.902906 23 C 6.760645 10.171883 11.196278 6.737315 7.950832 24 C 6.292524 9.279626 9.909631 5.591470 7.111852 25 C 4.975502 7.966981 8.981557 4.463033 6.105527 26 C 5.265175 2.373900 3.622769 2.358794 2.976345 27 C 6.429381 3.622439 2.346912 2.646274 3.596916 28 C 7.599732 4.074826 1.344866 4.030535 4.596248 29 C 7.843492 3.614762 2.351546 4.944186 5.069167 30 C 6.923734 2.342259 3.608190 4.795848 4.647344 31 C 5.599865 1.354631 4.065336 3.685036 3.638211 32 H 8.069166 6.889252 6.623269 4.774459 3.125358 33 H 6.765679 3.344442 4.896652 4.259861 2.133187 34 H 4.127227 4.781758 5.735787 0.974257 3.238425 35 H 2.848820 2.275460 6.230747 3.357447 4.114869 36 H 2.453913 7.229232 10.618209 6.047986 6.864891 37 H 4.432361 8.683838 11.343203 6.555981 7.250887 38 H 6.777358 10.756350 12.650027 7.952339 8.740609 39 H 7.114996 9.724814 9.754339 5.780500 7.443898 40 H 4.914953 7.361380 7.989649 3.627746 5.629861 41 H 6.571691 4.511214 2.587097 2.247709 3.718813 42 H 8.877667 4.500901 2.596491 5.987608 6.031059 43 H 7.363051 2.555090 4.506522 5.765266 5.380826 44 H 4.130915 2.333218 6.146270 3.360540 2.075385 45 H 3.541866 3.867870 6.737312 2.709480 2.045845 46 H 4.208370 4.652248 5.517110 2.615864 5.169960 47 H 3.467302 4.384649 6.609560 3.938384 5.954721 48 H 4.613217 3.474763 4.914464 3.348071 5.237606 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472951 6.431737 0.000000 9 N 9.128707 11.227014 7.624316 0.000000 10 C 1.320051 1.359440 5.759321 9.917050 0.000000 11 C 2.203404 1.321499 5.649788 11.283526 2.088229 12 C 2.438196 3.602024 3.345502 9.962266 3.474992 13 C 3.300608 4.375960 2.955667 9.967447 4.273120 14 C 4.630466 5.868199 2.474340 10.036656 5.726757 15 C 5.748295 6.878652 3.182323 10.375289 6.761126 16 C 4.756844 6.436697 1.302943 8.885057 6.015721 17 C 6.083462 8.071479 2.305140 7.760278 7.401549 18 C 5.280575 7.384497 1.379646 6.862067 6.587608 19 C 8.206446 10.360674 6.482071 1.159855 9.079895 20 C 5.645207 7.872685 2.463316 5.387472 6.875980 21 C 6.530195 8.781276 3.726330 4.831207 7.723048 22 C 7.237580 9.493016 4.871033 3.508697 8.324676 23 C 7.161639 9.377027 5.079545 2.595298 8.154323 24 C 6.362098 8.529102 4.247543 3.509284 7.352504 25 C 5.552835 7.737960 2.868478 4.832042 6.672938 26 C 3.993382 4.276018 4.420669 11.308412 4.590005 27 C 4.333466 4.331886 5.187560 11.482208 4.665378 28 C 5.395303 4.861609 6.538622 12.796725 5.476383 29 C 6.089152 5.319237 7.208931 13.881711 6.153930 30 C 5.852984 5.269934 6.681984 13.747485 6.096741 31 C 4.873576 4.766952 5.351293 12.526106 5.363494 32 H 2.099290 2.151360 6.393257 9.637134 1.080835 33 H 3.231562 2.148728 6.123924 12.219887 3.147817 34 H 3.266143 5.015214 1.926480 8.129343 4.388786 35 H 5.106426 6.101203 3.316524 10.930766 6.141732 36 H 6.955182 8.969307 3.347912 7.718622 8.262408 37 H 6.895603 9.100969 4.065797 5.634871 8.113674 38 H 8.056040 10.295277 5.827861 3.491288 9.113166 39 H 6.623209 8.677262 4.887663 3.492290 7.491512 40 H 5.165038 7.235384 2.525457 5.645565 6.255657 41 H 4.126180 4.411320 4.937813 10.681242 4.472449 42 H 7.025203 6.026018 8.283642 14.884213 6.961637 43 H 6.652034 5.947339 7.440758 14.657191 6.870225 44 H 3.262613 3.968898 4.036994 10.875184 4.124932 45 H 2.522278 4.196035 2.737377 9.113513 3.755936 46 H 5.645015 6.909821 3.002234 9.651634 6.642884 47 H 6.656198 7.875420 3.486576 10.576389 7.732203 48 H 6.074730 6.861057 4.184843 11.331577 6.938851 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345949 1.553554 0.000000 14 C 4.760584 2.549294 1.563840 0.000000 15 C 5.839107 3.921333 2.560258 1.535515 0.000000 16 C 5.442975 2.968028 2.521216 1.506478 2.487523 17 C 7.220670 4.774847 4.810230 3.917145 4.684013 18 C 6.668060 4.355198 4.256245 3.668898 4.359717 19 C 10.329542 8.891777 8.888959 8.909407 9.277219 20 C 7.372007 5.318649 5.261217 4.931408 5.495165 21 C 8.340579 6.338523 6.491888 6.137546 6.787159 22 C 9.211343 7.410097 7.553937 7.334020 7.902605 23 C 9.214777 7.603508 7.587679 7.528123 7.942635 24 C 8.347711 6.779795 6.569713 6.589211 6.879334 25 C 7.383602 5.594610 5.322162 5.229835 5.568235 26 C 3.218306 2.512404 1.526217 2.538096 3.003533 27 C 3.605517 3.567722 2.533145 3.629271 3.682361 28 C 4.237226 4.702495 3.806441 4.778979 4.685039 29 C 4.539679 5.064344 4.351013 5.133808 5.126211 30 C 4.232726 4.383401 3.849069 4.427622 4.658898 31 C 3.575784 3.107891 2.562995 3.125084 3.625086 32 H 3.131873 4.461634 5.200918 6.636297 7.615640 33 H 1.080477 2.854961 3.538742 4.813046 5.838128 34 H 4.374187 2.655159 1.924546 2.488233 3.076044 35 H 4.872979 2.750117 2.166485 1.092115 2.154507 36 H 8.144638 5.732846 5.869250 4.953819 5.683930 37 H 8.578749 6.487816 6.781104 6.303475 7.067110 38 H 10.038996 8.262393 8.510310 8.263408 8.883015 39 H 8.601282 7.243058 6.914442 7.064471 7.216419 40 H 6.851189 5.129159 4.619266 4.608389 4.789564 41 H 3.912343 3.807785 2.725391 3.871185 3.833203 42 H 5.363171 6.108919 5.433867 6.185466 6.094084 43 H 4.887657 5.066479 4.698352 5.102189 5.371927 44 H 2.733849 1.090371 2.190335 2.808009 4.226915 45 H 3.309069 1.090316 2.180521 2.761845 4.198605 46 H 6.023176 4.220466 2.781740 2.169498 1.092031 47 H 6.795343 4.715419 3.510908 2.171545 1.092350 48 H 5.800451 4.242387 2.824835 2.173974 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431316 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734914 6.613680 5.702215 0.000000 20 C 3.596572 2.537514 1.474679 4.227618 0.000000 21 C 4.716940 3.034783 2.503550 3.719592 1.400244 22 C 5.972920 4.411637 3.775466 2.453552 2.420879 23 C 6.316452 5.202731 4.266780 1.435443 2.792175 24 C 5.538476 4.939345 3.764797 2.453808 2.421005 25 C 4.155860 3.756631 2.486849 3.720130 1.399856 26 C 3.866638 6.243135 5.748635 10.259114 6.749720 27 C 4.882238 7.240981 6.555131 10.498758 7.364320 28 C 6.137912 8.534836 7.909166 11.834636 8.745843 29 C 6.585735 8.991400 8.551432 12.880095 9.539438 30 C 5.874166 8.214066 7.955370 12.694339 9.080012 31 C 4.527756 6.848239 6.598233 11.451557 7.747395 32 H 6.811800 8.020790 7.118439 8.895239 7.198208 33 H 5.697802 7.609160 7.193374 11.234710 8.049603 34 H 2.453232 4.195545 3.175777 7.072213 3.772566 35 H 2.120048 4.267284 4.329111 9.790093 5.699090 36 H 3.489721 1.079778 2.208769 6.611392 2.940053 37 H 4.822894 2.753572 2.729222 4.584750 2.161129 38 H 6.859534 5.077150 4.648627 2.675347 3.403679 39 H 6.179922 5.875686 4.633382 2.675758 3.403976 40 H 3.778628 4.023009 2.686493 4.593628 2.150925 41 H 4.904172 7.143618 6.283715 9.740889 6.905846 42 H 7.650929 10.059212 9.629278 13.898763 10.611343 43 H 6.517743 8.773095 8.654858 13.586048 9.854573 44 H 3.356437 5.095779 4.951334 9.788075 6.059565 45 H 2.579363 3.930748 3.508944 8.030052 4.423321 46 H 2.771820 4.805875 4.202481 8.590637 5.102957 47 H 2.697445 4.501089 4.416739 9.468510 5.611713 48 H 3.440353 5.716495 5.412534 10.249791 6.538545 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407636 1.399684 0.000000 24 C 2.789220 2.426688 1.399139 0.000000 25 C 2.414383 2.789151 2.407578 1.386122 0.000000 26 C 8.005998 9.042604 8.998323 7.905039 6.702828 27 C 8.679139 9.581451 9.338052 8.132273 7.057057 28 C 10.062337 10.964759 10.698587 9.472669 8.421859 29 C 10.818465 11.820573 11.681278 10.510827 9.378520 30 C 10.293852 11.396498 11.419788 10.343438 9.121515 31 C 8.937344 10.064420 10.147879 9.122155 7.867833 32 H 7.956390 8.389959 8.114211 7.365388 6.877157 33 H 9.046793 10.005092 10.067361 9.182555 8.135144 34 H 5.091936 5.978567 5.818517 4.709425 3.527066 35 H 6.793381 8.061477 8.385747 7.534708 6.162455 36 H 2.942627 4.261972 5.272394 5.281481 4.281288 37 H 1.084399 2.133406 3.385693 3.873384 3.401965 38 H 2.146859 1.083862 2.157563 3.408460 3.872988 39 H 3.873194 3.408569 2.157004 1.083981 2.147642 40 H 3.395672 3.872703 3.390760 2.142451 1.083568 41 H 8.239353 9.026737 8.651400 7.392879 6.419501 42 H 11.896470 12.887435 12.720138 11.530044 10.419661 43 H 11.021408 12.176226 12.282876 11.252868 9.998207 44 H 6.996893 8.149237 8.469599 7.717667 6.493498 45 H 5.341649 6.429130 6.724717 6.024333 4.851553 46 H 6.461693 7.448847 7.319236 6.159563 4.928079 47 H 6.817039 7.974611 8.117505 7.145015 5.828650 48 H 7.844162 8.946310 8.938171 7.824778 6.542689 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405792 1.385309 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443014 2.785970 2.380743 1.390394 0.000000 31 C 1.394880 2.378963 2.720507 2.394060 1.384309 32 H 5.560188 5.493265 6.270937 7.038434 7.091821 33 H 3.049530 3.542857 3.917658 3.899471 3.446029 34 H 3.196782 3.609135 4.993480 5.876980 5.634949 35 H 2.758418 4.040127 4.998663 5.055698 4.099464 36 H 7.296780 8.316171 9.604991 10.031185 9.209369 37 H 8.304632 9.118480 10.487293 11.129038 10.480097 38 H 10.013924 10.597582 11.981768 12.807450 12.337655 39 H 8.132130 8.174935 9.462289 10.593254 10.567485 40 H 5.898408 6.137848 7.480922 8.486485 8.320499 41 H 2.146028 1.081634 2.146000 3.402901 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162233 43 H 3.410118 3.868864 3.377282 2.162213 1.083387 44 H 2.752538 3.992729 4.928260 4.987507 4.058866 45 H 3.461352 4.469153 5.690064 6.121611 5.430930 46 H 3.332397 3.678452 4.770720 5.476170 5.248327 47 H 4.010195 4.743032 5.666779 5.989989 5.425550 48 H 2.668755 3.205893 3.956709 4.270969 3.875649 31 32 33 34 35 31 C 0.000000 32 H 6.400397 0.000000 33 H 2.984024 4.162694 0.000000 34 H 4.434792 5.024601 4.939215 0.000000 35 H 2.823819 7.125654 4.718259 3.491065 0.000000 36 H 7.845891 8.834813 8.538026 5.235765 5.212360 37 H 9.101434 8.414154 9.218511 5.622411 6.806262 38 H 10.990943 9.136406 10.836860 6.999286 8.928254 39 H 9.422663 7.413289 9.462665 4.996029 8.072214 40 H 7.124824 6.524279 7.562869 2.752511 5.623859 41 H 3.367016 5.155002 4.125656 3.169521 4.522626 42 H 3.386795 7.796938 4.661473 6.930391 6.062990 43 H 2.135597 7.884417 3.962113 6.556521 4.572156 44 H 2.821540 5.160974 2.696460 3.633619 2.562794 45 H 4.113802 4.605196 3.796817 2.539784 3.070246 46 H 4.258956 7.389597 6.179861 2.648048 3.061399 47 H 4.432699 8.586340 6.758257 3.889282 2.512523 48 H 3.076780 7.833431 5.640683 3.743036 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336600 0.000000 38 H 4.726909 2.457402 0.000000 39 H 6.291846 4.957323 4.303439 0.000000 40 H 4.747466 4.298082 4.956547 2.472129 0.000000 41 H 8.219354 8.790202 10.065180 7.333051 5.455589 42 H 11.095112 12.212109 13.878817 11.571708 9.507925 43 H 9.719346 11.123952 13.085614 11.529312 9.238716 44 H 5.985876 7.000255 8.945437 8.242362 6.075934 45 H 4.836270 5.447297 7.241143 6.598907 4.561242 46 H 5.816739 6.899180 8.475794 6.380819 4.040727 47 H 5.393061 7.007459 8.908443 7.556030 5.157832 48 H 6.714315 8.125863 9.936816 8.085824 5.700260 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950476 2.518513 0.000000 44 H 4.475532 5.984451 4.538672 0.000000 45 H 4.538514 7.176774 6.087464 1.771963 0.000000 46 H 3.518075 6.436055 6.082756 4.762091 4.411241 47 H 4.911917 6.909452 6.005974 4.907016 4.852965 48 H 3.563905 5.172213 4.573845 4.424167 4.756206 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319171 0.0729739 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4795727974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4371166253 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000015 0.000002 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3653 3593. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3665 3557. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000818 0.000001487 0.000001013 2 9 0.000000485 0.000001965 0.000001165 3 9 -0.000002093 -0.000000441 -0.000000396 4 8 -0.000000725 -0.000000600 0.000000407 5 7 0.000001535 0.000000209 0.000000969 6 7 0.000001943 -0.000002109 -0.000000156 7 7 0.000001359 -0.000001808 -0.000000059 8 7 0.000000694 0.000000923 -0.000000419 9 7 -0.000000349 -0.000002689 -0.000002282 10 6 0.000001568 -0.000001255 -0.000000999 11 6 0.000002979 -0.000000218 -0.000001131 12 6 0.000000946 0.000000692 0.000000436 13 6 0.000000416 -0.000001103 0.000000270 14 6 -0.000000131 0.000001348 0.000001584 15 6 -0.000001803 0.000001071 0.000000244 16 6 -0.000001299 0.000001435 0.000000323 17 6 0.000000497 0.000001219 0.000001350 18 6 -0.000001215 0.000000164 0.000001096 19 6 -0.000000024 -0.000003149 -0.000001342 20 6 -0.000000049 -0.000000617 -0.000000451 21 6 0.000000725 0.000000105 0.000000769 22 6 -0.000000218 -0.000001077 -0.000000871 23 6 0.000000255 -0.000001548 -0.000001402 24 6 -0.000000474 -0.000001307 -0.000001379 25 6 -0.000000444 -0.000001807 -0.000000785 26 6 -0.000000202 0.000000937 0.000000514 27 6 -0.000000544 -0.000000322 0.000000089 28 6 -0.000000484 -0.000000036 -0.000001175 29 6 -0.000000733 0.000000712 0.000000320 30 6 -0.000000463 0.000001400 0.000001079 31 6 -0.000000430 0.000001862 0.000000318 32 1 0.000002145 -0.000002378 -0.000000827 33 1 0.000001478 0.000000124 0.000000422 34 1 -0.000000235 0.000000139 -0.000000973 35 1 -0.000000365 0.000001784 0.000001266 36 1 0.000000458 0.000001514 0.000001025 37 1 0.000000669 0.000000222 0.000000272 38 1 0.000000670 -0.000001115 -0.000000379 39 1 -0.000000932 -0.000002236 -0.000001853 40 1 -0.000000721 -0.000000803 -0.000001076 41 1 -0.000001199 -0.000000613 -0.000000627 42 1 -0.000001054 0.000000779 0.000000249 43 1 -0.000000006 0.000001906 0.000001082 44 1 0.000001287 0.000001126 0.000000815 45 1 0.000001281 -0.000000147 0.000000462 46 1 -0.000002122 0.000000955 0.000000075 47 1 -0.000001924 0.000001950 0.000000770 48 1 -0.000001968 0.000001351 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003149 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000938 RMS 0.000000253 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 DE= -3.64D-12 DEPred=-8.50D-12 R= 4.28D-01 Trust test= 4.28D-01 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00284 0.00371 0.00618 0.00775 Eigenvalues --- 0.00957 0.01061 0.01433 0.01564 0.01722 Eigenvalues --- 0.01859 0.01900 0.02027 0.02090 0.02132 Eigenvalues --- 0.02153 0.02167 0.02200 0.02212 0.02221 Eigenvalues --- 0.02236 0.02241 0.02251 0.02262 0.02273 Eigenvalues --- 0.02280 0.02286 0.02405 0.02427 0.02515 Eigenvalues --- 0.02740 0.02980 0.03791 0.04395 0.04903 Eigenvalues --- 0.05057 0.05257 0.05483 0.05538 0.05636 Eigenvalues --- 0.05747 0.06094 0.06220 0.06619 0.07525 Eigenvalues --- 0.08326 0.08439 0.08879 0.09502 0.12712 Eigenvalues --- 0.14560 0.15236 0.15299 0.15489 0.15744 Eigenvalues --- 0.15907 0.15968 0.15998 0.16004 0.16011 Eigenvalues --- 0.16016 0.16089 0.16328 0.17063 0.17799 Eigenvalues --- 0.19093 0.19515 0.21151 0.21998 0.22128 Eigenvalues --- 0.22841 0.22923 0.23493 0.23601 0.23871 Eigenvalues --- 0.24169 0.24357 0.24490 0.24886 0.24987 Eigenvalues --- 0.25042 0.25590 0.25789 0.25950 0.26698 Eigenvalues --- 0.29331 0.29675 0.29763 0.30761 0.32441 Eigenvalues --- 0.32848 0.33254 0.34134 0.34499 0.34599 Eigenvalues --- 0.34711 0.34828 0.34906 0.35106 0.35489 Eigenvalues --- 0.35506 0.35537 0.35566 0.35586 0.35624 Eigenvalues --- 0.35930 0.36049 0.36117 0.36447 0.38020 Eigenvalues --- 0.38574 0.40838 0.41384 0.42503 0.43110 Eigenvalues --- 0.43928 0.44140 0.45630 0.45760 0.46207 Eigenvalues --- 0.46666 0.46765 0.47260 0.47478 0.48193 Eigenvalues --- 0.48336 0.48706 0.50790 0.51916 0.52331 Eigenvalues --- 0.52972 0.53768 0.54617 0.56139 0.59913 Eigenvalues --- 0.63185 0.67808 1.27507 Eigenvalue 1 is 3.30D-08 Eigenvector: D63 D65 D67 D16 D15 1 0.27388 0.26372 0.26346 0.22943 0.22815 D14 D64 D7 D6 D66 1 0.21041 0.18286 -0.18079 -0.17845 0.17270 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-3.42337498D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05401 -0.29275 0.05024 1.20954 -0.02104 Iteration 1 RMS(Cart)= 0.00002982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91502 0.00000 -0.00001 0.00000 0.00000 1.91502 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00001 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92284 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14635 A41 2.15196 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-3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-9.347818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992917 7.927587 6.677154 2 9 0 -2.007164 10.812325 2.835673 3 9 0 2.411859 9.469654 -0.000244 4 8 0 1.072966 8.393449 4.471031 5 7 0 1.117289 11.169562 5.084514 6 7 0 2.151597 10.906396 5.915062 7 7 0 2.699973 12.550454 4.462586 8 7 0 -0.511365 7.358193 6.486196 9 7 0 3.789799 4.282045 11.978694 10 6 0 3.071519 11.759013 5.503572 11 6 0 1.464407 12.145025 4.227294 12 6 0 -0.104907 10.396116 5.145256 13 6 0 -0.064520 9.169016 4.193347 14 6 0 -1.365206 8.319395 4.372099 15 6 0 -1.373722 7.104188 3.433475 16 6 0 -1.499362 7.859259 5.800298 17 6 0 -2.209263 7.235608 8.040475 18 6 0 -0.890932 7.007107 7.765295 19 6 0 2.997875 4.744381 11.268508 20 6 0 0.109712 6.429034 8.681387 21 6 0 -0.108382 6.398525 10.064207 22 6 0 0.832840 5.843715 10.916369 23 6 0 2.017546 5.316295 10.389664 24 6 0 2.251329 5.349047 9.010584 25 6 0 1.300650 5.902685 8.167360 26 6 0 0.062354 9.652421 2.751279 27 6 0 1.187873 9.325557 1.997027 28 6 0 1.313113 9.799828 0.701471 29 6 0 0.352753 10.600412 0.105767 30 6 0 -0.775779 10.932669 0.846858 31 6 0 -0.899404 10.457782 2.141273 32 1 0 4.042506 11.816289 5.974854 33 1 0 0.795153 12.524381 3.468598 34 1 0 0.904875 7.946730 5.320362 35 1 0 -2.219834 8.956957 4.135794 36 1 0 -2.757775 7.021961 8.945688 37 1 0 -1.011569 6.825647 10.485801 38 1 0 0.658252 5.825567 11.985924 39 1 0 3.170071 4.940578 8.605514 40 1 0 1.475487 5.924365 7.098210 41 1 0 1.961222 8.705571 2.430019 42 1 0 0.485240 10.953988 -0.909452 43 1 0 -1.559136 11.555938 0.432594 44 1 0 -0.946185 11.045193 4.900595 45 1 0 -0.210392 10.061395 6.177546 46 1 0 -0.494495 6.482344 3.614585 47 1 0 -2.270283 6.502763 3.599892 48 1 0 -1.365028 7.426599 2.389902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904121 0.000000 3 F 8.727956 5.419683 0.000000 4 O 4.649237 4.244121 4.789902 0.000000 5 N 5.471809 3.866149 5.515466 2.843436 0.000000 6 N 5.993339 5.175595 6.092849 3.092503 1.352354 7 N 7.660562 5.274949 5.430579 4.464070 2.190559 8 N 2.553189 5.243545 7.421416 2.764552 4.375357 9 N 9.348879 12.642950 13.126499 8.980525 10.104945 10 C 7.268735 5.814373 5.997358 4.048133 2.083766 11 C 6.607294 3.970454 5.091891 3.779809 1.344190 12 C 4.096455 3.020925 5.802466 2.419222 1.447643 13 C 4.035586 2.884027 4.879451 1.404453 2.488580 14 C 2.848901 2.997902 5.891239 2.441301 3.846266 15 C 3.717692 3.809055 5.631739 2.953811 5.045624 16 C 1.733277 4.215147 7.178949 2.944347 4.279872 17 C 1.718020 6.318522 9.539334 4.985434 5.939667 18 C 2.539621 6.326677 8.790686 4.078113 5.342805 19 C 8.191637 11.531828 12.233413 7.951519 9.113799 20 C 3.986090 7.607022 9.482404 4.744879 6.035338 21 C 4.704328 8.679788 10.820196 6.054661 7.004456 22 C 6.078641 9.902038 11.610907 6.935501 7.902916 23 C 6.760644 10.171894 11.196253 6.737308 7.950838 24 C 6.292525 9.279639 9.909601 5.591463 7.111854 25 C 4.975505 7.967000 8.981526 4.463025 6.105534 26 C 5.265190 2.373901 3.622769 2.358791 2.976338 27 C 6.429379 3.622440 2.346913 2.646267 3.596931 28 C 7.599735 4.074826 1.344865 4.030529 4.596258 29 C 7.843509 3.614762 2.351546 4.944181 5.069158 30 C 6.923768 2.342258 3.608190 4.795845 4.647316 31 C 5.599902 1.354631 4.065336 3.685036 3.638179 32 H 8.069226 6.889188 6.623254 4.774462 3.125358 33 H 6.765709 3.344355 4.896729 4.259888 2.133188 34 H 4.127230 4.781766 5.735778 0.974256 3.238424 35 H 2.848819 2.275508 6.230751 3.357448 4.114860 36 H 2.453914 7.229285 10.618193 6.047983 6.864938 37 H 4.432358 8.683851 11.343182 6.555970 7.250899 38 H 6.777356 10.756361 12.650009 7.952334 8.740621 39 H 7.114999 9.724826 9.754306 5.780494 7.443897 40 H 4.914959 7.361403 7.989613 3.627736 5.629864 41 H 6.571675 4.511215 2.587098 2.247699 3.718846 42 H 8.877684 4.500901 2.596491 5.987602 6.031052 43 H 7.363097 2.555088 4.506521 5.765265 5.380789 44 H 4.130949 2.333197 6.146300 3.360542 2.075384 45 H 3.541919 3.867868 6.737318 2.709473 2.045847 46 H 4.208345 4.652269 5.517056 2.615866 5.169965 47 H 3.467256 4.384699 6.609530 3.938387 5.954725 48 H 4.613192 3.474793 4.914443 3.348091 5.237614 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472953 6.431739 0.000000 9 N 9.128711 11.227029 7.624319 0.000000 10 C 1.320052 1.359440 5.759325 9.917066 0.000000 11 C 2.203404 1.321499 5.649785 11.283532 2.088228 12 C 2.438196 3.602023 3.345489 9.962252 3.474991 13 C 3.300601 4.375961 2.955656 9.967441 4.273116 14 C 4.630466 5.868197 2.474341 10.036661 5.726756 15 C 5.748299 6.878654 3.182340 10.375318 6.761129 16 C 4.756860 6.436707 1.302943 8.885058 6.015736 17 C 6.083517 8.071523 2.305140 7.760274 7.401604 18 C 5.280606 7.384523 1.379647 6.862065 6.587642 19 C 8.206461 10.360700 6.482074 1.159855 9.079922 20 C 5.645230 7.872708 2.463318 5.387470 6.876009 21 C 6.530223 8.781302 3.726328 4.831207 7.723083 22 C 7.237605 9.493042 4.871033 3.508697 8.324711 23 C 7.161653 9.377048 5.079548 2.595298 8.154348 24 C 6.362102 8.529117 4.247550 3.509282 7.352518 25 C 5.552845 7.737977 2.868486 4.832039 6.672955 26 C 3.993359 4.276003 4.420661 11.308403 4.589981 27 C 4.333453 4.331904 5.187540 11.482191 4.665372 28 C 5.395284 4.861616 6.538604 12.796705 5.476365 29 C 6.089120 5.319208 7.208922 13.881695 6.153888 30 C 5.852941 5.269874 6.681985 13.747475 6.096682 31 C 4.873536 4.766895 5.351298 12.526101 5.363440 32 H 2.099289 2.151360 6.393264 9.637157 1.080834 33 H 3.231563 2.148728 6.123918 12.219891 3.147816 34 H 3.266131 5.015220 1.926468 8.129335 4.388784 35 H 5.106419 6.101190 3.316520 10.930763 6.141722 36 H 6.955247 8.969362 3.347911 7.718613 8.262475 37 H 6.895636 9.100994 4.065790 5.634872 8.113712 38 H 8.056070 10.295307 5.827860 3.491289 9.113207 39 H 6.623203 8.677273 4.887673 3.492288 7.491517 40 H 5.165037 7.235395 2.525472 5.645562 6.255663 41 H 4.126185 4.411372 4.937781 10.681221 4.472471 42 H 7.025169 6.025989 8.283633 14.884194 6.961593 43 H 6.651985 5.947261 7.440765 14.657184 6.870155 44 H 3.262616 3.968896 4.036974 10.875164 4.124933 45 H 2.522285 4.196038 2.737361 9.113491 3.755941 46 H 5.645018 6.909826 3.002257 9.651674 6.642888 47 H 6.656202 7.875421 3.486590 10.576413 7.732206 48 H 6.074734 6.861060 4.184860 11.331611 6.938855 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345953 1.553555 0.000000 14 C 4.760580 2.549293 1.563839 0.000000 15 C 5.839106 3.921335 2.560260 1.535517 0.000000 16 C 5.442982 2.968034 2.521215 1.506478 2.487523 17 C 7.220705 4.774874 4.810237 3.917144 4.683999 18 C 6.668079 4.355206 4.256244 3.668899 4.359722 19 C 10.329557 8.891770 8.888957 8.909414 9.277246 20 C 7.372021 5.318649 5.261213 4.931411 5.495179 21 C 8.340593 6.338519 6.491883 6.137544 6.787169 22 C 9.211357 7.410092 7.553933 7.334021 7.902620 23 C 9.214788 7.603500 7.587675 7.528128 7.942659 24 C 8.347720 6.779787 6.569710 6.589221 6.879365 25 C 7.383613 5.594606 5.322160 5.229845 5.568262 26 C 3.218299 2.512406 1.526217 2.538098 3.003530 27 C 3.605546 3.567733 2.533143 3.629261 3.682340 28 C 4.237248 4.702506 3.806442 4.778973 4.685019 29 C 4.539669 5.064350 4.351014 5.133810 5.126201 30 C 4.232681 4.383398 3.849071 4.427634 4.658904 31 C 3.575735 3.107884 2.562998 3.125101 3.625101 32 H 3.131873 4.461632 5.200912 6.636297 7.615644 33 H 1.080477 2.854961 3.538753 4.813042 5.838128 34 H 4.374192 2.655148 1.924545 2.488242 3.076073 35 H 4.872964 2.750110 2.166486 1.092115 2.154510 36 H 8.144682 5.732880 5.869260 4.953817 5.683912 37 H 8.578762 6.487812 6.781095 6.303467 7.067110 38 H 10.039012 8.262388 8.510305 8.263407 8.883027 39 H 8.601288 7.243049 6.914440 7.064485 7.216457 40 H 6.851197 5.129155 4.619266 4.608404 4.789599 41 H 3.912399 3.807800 2.725388 3.871166 3.833171 42 H 5.363161 6.108926 5.433868 6.185467 6.094072 43 H 4.887595 5.066473 4.698355 5.102207 5.371940 44 H 2.733847 1.090371 2.190336 2.807999 4.226907 45 H 3.309071 1.090316 2.180519 2.761847 4.198611 46 H 6.023177 4.220466 2.781735 2.169497 1.092031 47 H 6.795341 4.715421 3.510909 2.171547 1.092350 48 H 5.800453 4.242394 2.824846 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431315 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734916 6.613674 5.702214 0.000000 20 C 3.596573 2.537513 1.474680 4.227616 0.000000 21 C 4.716937 3.034782 2.503549 3.719591 1.400245 22 C 5.972919 4.411634 3.775465 2.453551 2.420879 23 C 6.316454 5.202727 4.266779 1.435443 2.792173 24 C 5.538482 4.939342 3.764798 2.453807 2.421005 25 C 4.155867 3.756630 2.486852 3.720129 1.399857 26 C 3.866640 6.243143 5.748634 10.259110 6.749715 27 C 4.882226 7.240973 6.555116 10.498744 7.364302 28 C 6.137904 8.534831 7.909154 11.834620 8.745827 29 C 6.585737 8.991409 8.551430 12.880083 9.539430 30 C 5.874180 8.214089 7.955379 12.694335 9.080015 31 C 4.527774 6.848265 6.598247 11.451557 7.747401 32 H 6.811817 8.020851 7.118477 8.895274 7.198244 33 H 5.697805 7.609185 7.193385 11.234721 8.049612 34 H 2.453232 4.195541 3.175769 7.072208 3.772556 35 H 2.120046 4.267281 4.329108 9.790091 5.699087 36 H 3.489720 1.079778 2.208767 6.611381 2.940050 37 H 4.822886 2.753572 2.729219 4.584751 2.161130 38 H 6.859531 5.077147 4.648625 2.675347 3.403679 39 H 6.179931 5.875684 4.633384 2.675758 3.403977 40 H 3.778640 4.023010 2.686498 4.593627 2.150926 41 H 4.904148 7.143595 6.283687 9.740871 6.905818 42 H 7.650930 10.059219 9.629276 13.898750 10.611335 43 H 6.517765 8.773128 8.654875 13.586047 9.854582 44 H 3.356433 5.095797 4.951333 9.788061 6.059557 45 H 2.579372 3.930784 3.508953 8.030037 4.423317 46 H 2.771821 4.805865 4.202490 8.590674 5.102978 47 H 2.697441 4.501062 4.416736 9.468530 5.611721 48 H 3.440355 5.716484 5.412540 10.249823 6.538561 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386121 0.000000 26 C 8.005993 9.042598 8.998317 7.905033 6.702823 27 C 8.679124 9.581437 9.338035 8.132254 7.057038 28 C 10.062323 10.964745 10.698570 9.472648 8.421840 29 C 10.818458 11.820565 11.681266 10.510813 9.378509 30 C 10.293853 11.396497 11.419784 10.343435 9.121515 31 C 8.937348 10.064422 10.147880 9.122156 7.867838 32 H 7.956435 8.390004 8.114243 7.365405 6.877177 33 H 9.046798 10.005098 10.067368 9.182563 8.135155 34 H 5.091925 5.978558 5.818510 4.709420 3.527060 35 H 6.793371 8.061469 8.385744 7.534712 6.162460 36 H 2.942625 4.261966 5.272386 5.281474 4.281283 37 H 1.084400 2.133406 3.385694 3.873385 3.401967 38 H 2.146858 1.083863 2.157564 3.408462 3.872990 39 H 3.873196 3.408571 2.157005 1.083982 2.147642 40 H 3.395675 3.872704 3.390759 2.142451 1.083568 41 H 8.239330 9.026716 8.651377 7.392852 6.419471 42 H 11.896463 12.887426 12.720125 11.530028 10.419648 43 H 11.021415 12.176230 12.282877 11.252869 9.998212 44 H 6.996880 8.149223 8.469584 7.717654 6.493489 45 H 5.341644 6.429120 6.724702 6.024317 4.851543 46 H 6.461713 7.448873 7.319270 6.159603 4.928114 47 H 6.817042 7.974619 8.117524 7.145042 5.828673 48 H 7.844174 8.946328 8.938199 7.824813 6.542720 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443014 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378963 2.720508 2.394060 1.384308 32 H 5.560160 5.493249 6.270907 7.038382 7.091756 33 H 3.049540 3.542912 3.917712 3.899488 3.445997 34 H 3.196782 3.609128 4.993474 5.876978 5.634950 35 H 2.758430 4.040131 4.998672 5.055716 4.099491 36 H 7.296790 8.316164 9.604988 10.031196 9.209396 37 H 8.304625 9.118464 10.487279 11.129031 10.480098 38 H 10.013919 10.597570 11.981756 12.807443 12.337654 39 H 8.132124 8.174916 9.462267 10.593238 10.567480 40 H 5.898404 6.137825 7.480899 8.486472 8.320500 41 H 2.146027 1.081635 2.146001 3.402902 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162233 43 H 3.410118 3.868864 3.377282 2.162213 1.083387 44 H 2.752549 3.992751 4.928286 4.987529 4.058877 45 H 3.461352 4.469155 5.690069 6.121616 5.430931 46 H 3.332381 3.678412 4.770679 5.476141 5.248317 47 H 4.010197 4.743014 5.666763 5.989988 5.425569 48 H 2.668763 3.205884 3.956697 4.270964 3.875658 31 32 33 34 35 31 C 0.000000 32 H 6.400341 0.000000 33 H 2.983982 4.162693 0.000000 34 H 4.434796 5.024597 4.939226 0.000000 35 H 2.823850 7.125646 4.718242 3.491070 0.000000 36 H 7.845921 8.834888 8.538058 5.235761 5.212357 37 H 9.101436 8.414204 9.218511 5.622397 6.806245 38 H 10.990945 9.136459 10.836867 6.999276 8.928243 39 H 9.422664 7.413293 9.462674 4.996027 8.072222 40 H 7.124831 6.524284 7.562880 2.752509 5.623871 41 H 3.367016 5.155014 4.125733 3.169510 4.522620 42 H 3.386795 7.796883 4.661492 6.930388 6.063008 43 H 2.135597 7.884341 3.962055 6.556524 4.572189 44 H 2.821542 5.160975 2.696455 3.633607 2.562778 45 H 4.113802 4.605202 3.796817 2.539762 3.070243 46 H 4.258956 7.389602 6.179863 2.648081 3.061399 47 H 4.432725 8.586344 6.758255 3.889304 2.512529 48 H 3.076799 7.833434 5.640686 3.743073 2.474031 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726905 2.457403 0.000000 39 H 6.291838 4.957326 4.303442 0.000000 40 H 4.747463 4.298085 4.956549 2.472128 0.000000 41 H 8.219332 8.790178 10.065161 7.333023 5.455553 42 H 11.095123 12.212102 13.878809 11.571689 9.507910 43 H 9.719385 11.123959 13.085618 11.529311 9.238723 44 H 5.985902 7.000240 8.945423 8.242349 6.075927 45 H 4.836313 5.447294 7.241134 6.598888 4.561231 46 H 5.816724 6.899190 8.475818 6.380866 4.040769 47 H 5.393028 7.007450 8.908448 7.556066 5.157865 48 H 6.714299 8.125864 9.936831 8.085868 5.700299 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518512 0.000000 44 H 4.475555 5.984475 4.538679 0.000000 45 H 4.538516 7.176780 6.087466 1.771963 0.000000 46 H 3.518022 6.436023 6.082753 4.762083 4.411245 47 H 4.911884 6.909449 6.006004 4.907008 4.852969 48 H 3.563891 5.172204 4.573857 4.424164 4.756215 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319164 0.0729739 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4789013392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4364451564 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000026 -0.000013 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3673 3572. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2802 2683. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001352 0.000001803 0.000001774 2 9 0.000000427 0.000001355 0.000001508 3 9 -0.000001552 -0.000000499 -0.000000684 4 8 -0.000000395 0.000000017 -0.000000141 5 7 0.000002049 -0.000000667 -0.000000383 6 7 0.000001861 -0.000001107 0.000000043 7 7 0.000002169 -0.000002041 -0.000000838 8 7 0.000000083 0.000000255 0.000000278 9 7 -0.000000479 -0.000003601 -0.000002022 10 6 0.000001929 -0.000001711 -0.000000248 11 6 0.000001460 0.000000354 0.000000372 12 6 0.000000605 -0.000000211 0.000000331 13 6 0.000000729 0.000000431 -0.000000067 14 6 -0.000000258 0.000000792 0.000000694 15 6 -0.000001284 0.000001630 0.000000719 16 6 -0.000001060 0.000000716 0.000000082 17 6 -0.000000101 0.000000956 0.000001273 18 6 -0.000000529 0.000000852 0.000000629 19 6 0.000000804 -0.000001539 -0.000001389 20 6 0.000000026 -0.000000500 -0.000000330 21 6 0.000000535 0.000000012 -0.000000358 22 6 0.000000499 -0.000001356 -0.000000638 23 6 -0.000000589 -0.000002178 -0.000001250 24 6 -0.000000428 -0.000001761 -0.000001097 25 6 -0.000001228 -0.000000755 -0.000000627 26 6 -0.000000350 0.000001124 0.000000476 27 6 -0.000000573 -0.000000070 -0.000000646 28 6 -0.000001336 -0.000000143 -0.000000209 29 6 -0.000000572 0.000000883 0.000000375 30 6 -0.000000223 0.000001381 0.000000519 31 6 -0.000000646 0.000000891 0.000000891 32 1 0.000002217 -0.000002349 -0.000000936 33 1 0.000001618 0.000000007 0.000000407 34 1 -0.000000570 -0.000000616 -0.000000416 35 1 -0.000000376 0.000002242 0.000000589 36 1 0.000000307 0.000001444 0.000001083 37 1 0.000000823 0.000000108 0.000000252 38 1 0.000000853 -0.000001135 -0.000000608 39 1 -0.000001138 -0.000002208 -0.000001657 40 1 -0.000000974 -0.000000859 -0.000001115 41 1 -0.000001219 -0.000000487 -0.000000805 42 1 -0.000001033 0.000000828 0.000000278 43 1 -0.000000012 0.000001901 0.000001119 44 1 0.000001484 0.000001107 0.000000758 45 1 0.000001414 0.000000190 0.000000501 46 1 -0.000002180 0.000000899 0.000000043 47 1 -0.000002176 0.000001909 0.000000882 48 1 -0.000001966 0.000001706 0.000000585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003601 RMS 0.000001124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001354 RMS 0.000000292 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 DE= 2.27D-12 DEPred=-9.35D-11 R=-2.43D-02 Trust test=-2.43D-02 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00295 0.00362 0.00466 0.00740 Eigenvalues --- 0.00894 0.01046 0.01508 0.01559 0.01752 Eigenvalues --- 0.01855 0.01901 0.02003 0.02095 0.02104 Eigenvalues --- 0.02153 0.02158 0.02170 0.02198 0.02220 Eigenvalues --- 0.02228 0.02234 0.02249 0.02257 0.02262 Eigenvalues --- 0.02284 0.02299 0.02397 0.02427 0.02533 Eigenvalues --- 0.02736 0.02950 0.03440 0.04458 0.04769 Eigenvalues --- 0.04966 0.05212 0.05376 0.05613 0.05694 Eigenvalues --- 0.05799 0.06026 0.06432 0.06929 0.07680 Eigenvalues --- 0.07819 0.08454 0.08968 0.09425 0.12775 Eigenvalues --- 0.13545 0.14933 0.15302 0.15554 0.15738 Eigenvalues --- 0.15911 0.15952 0.15998 0.16002 0.16013 Eigenvalues --- 0.16018 0.16085 0.16298 0.17409 0.17966 Eigenvalues --- 0.19261 0.19701 0.20357 0.21934 0.22073 Eigenvalues --- 0.22327 0.22937 0.23349 0.23729 0.24003 Eigenvalues --- 0.24304 0.24372 0.24520 0.24825 0.25019 Eigenvalues --- 0.25059 0.25485 0.25802 0.26054 0.27094 Eigenvalues --- 0.29368 0.29902 0.30187 0.30979 0.31611 Eigenvalues --- 0.33017 0.33771 0.34170 0.34472 0.34608 Eigenvalues --- 0.34750 0.34846 0.34856 0.35430 0.35496 Eigenvalues --- 0.35513 0.35559 0.35568 0.35625 0.35702 Eigenvalues --- 0.35990 0.36092 0.36352 0.37531 0.37741 Eigenvalues --- 0.38746 0.40821 0.41893 0.42349 0.42997 Eigenvalues --- 0.43158 0.44462 0.45776 0.45833 0.46335 Eigenvalues --- 0.46574 0.46905 0.47411 0.47605 0.48168 Eigenvalues --- 0.48522 0.49548 0.51104 0.52098 0.52354 Eigenvalues --- 0.52997 0.54244 0.55165 0.57023 0.59822 Eigenvalues --- 0.63326 0.67041 1.27531 Eigenvalue 1 is 4.72D-07 Eigenvector: D16 D15 D14 D6 D7 1 0.36701 0.35101 0.29828 -0.25106 -0.20429 D5 D19 D13 D18 D48 1 -0.20151 0.17859 0.17656 0.16260 -0.14779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-4.40116382D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.17369 0.17027 0.23985 0.02523 0.39096 Iteration 1 RMS(Cart)= 0.00002067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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0.00000 3.10870 D107 -3.13279 0.00000 0.00000 0.00000 -0.00001 -3.13280 D108 -0.00193 0.00000 -0.00001 0.00000 -0.00001 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.882476D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927621 6.677160 2 9 0 -2.007185 10.812288 2.835666 3 9 0 2.411855 9.469678 -0.000256 4 8 0 1.072976 8.393455 4.471026 5 7 0 1.117292 11.169557 5.084524 6 7 0 2.151583 10.906399 5.915097 7 7 0 2.699990 12.550443 4.462616 8 7 0 -0.511365 7.358189 6.486194 9 7 0 3.789793 4.282027 11.978683 10 6 0 3.071513 11.759013 5.503618 11 6 0 1.464427 12.145015 4.227305 12 6 0 -0.104907 10.396115 5.145251 13 6 0 -0.064513 9.169017 4.193342 14 6 0 -1.365197 8.319392 4.372094 15 6 0 -1.373707 7.104182 3.433476 16 6 0 -1.499358 7.859262 5.800295 17 6 0 -2.209258 7.235640 8.040483 18 6 0 -0.890931 7.007119 7.765297 19 6 0 2.997875 4.744377 11.268498 20 6 0 0.109709 6.429039 8.681387 21 6 0 -0.108378 6.398534 10.064208 22 6 0 0.832843 5.843719 10.916366 23 6 0 2.017544 5.316291 10.389657 24 6 0 2.251321 5.349039 9.010576 25 6 0 1.300641 5.902682 8.167355 26 6 0 0.062354 9.652421 2.751273 27 6 0 1.187876 9.325570 1.997018 28 6 0 1.313105 9.799838 0.701460 29 6 0 0.352734 10.600408 0.105757 30 6 0 -0.775803 10.932650 0.846850 31 6 0 -0.899419 10.457764 2.141265 32 1 0 4.042490 11.816293 5.974921 33 1 0 0.795188 12.524365 3.468593 34 1 0 0.904882 7.946725 5.320350 35 1 0 -2.219825 8.956952 4.135782 36 1 0 -2.757769 7.022009 8.945700 37 1 0 -1.011562 6.825662 10.485804 38 1 0 0.658260 5.825574 11.985921 39 1 0 3.170059 4.940565 8.605502 40 1 0 1.475474 5.924359 7.098204 41 1 0 1.961234 8.705596 2.430010 42 1 0 0.485213 10.953983 -0.909463 43 1 0 -1.559170 11.555906 0.432585 44 1 0 -0.946179 11.045196 4.900581 45 1 0 -0.210403 10.061394 6.177540 46 1 0 -0.494478 6.482342 3.614590 47 1 0 -2.270267 6.502755 3.599895 48 1 0 -1.365013 7.426590 2.389902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904082 0.000000 3 F 8.727959 5.419683 0.000000 4 O 4.649239 4.244119 4.789908 0.000000 5 N 5.471779 3.866182 5.515476 2.843429 0.000000 6 N 5.993298 5.175626 6.092890 3.092511 1.352354 7 N 7.660531 5.275002 5.430595 4.464056 2.190559 8 N 2.553187 5.243532 7.421431 2.764564 4.375355 9 N 9.348877 12.642943 13.126516 8.980526 10.104937 10 C 7.268696 5.814416 5.997403 4.048133 2.083765 11 C 6.607270 3.970505 5.091887 3.779793 1.344190 12 C 4.096431 3.020934 5.802466 2.419222 1.447643 13 C 4.035579 2.884025 4.879453 1.404452 2.488580 14 C 2.848903 2.997881 5.891241 2.441303 3.846265 15 C 3.717706 3.809032 5.631747 2.953810 5.045623 16 C 1.733277 4.215125 7.178957 2.944354 4.279864 17 C 1.718020 6.318494 9.539345 4.985441 5.939641 18 C 2.539619 6.326658 8.790700 4.078122 5.342789 19 C 8.191635 11.531818 12.233426 7.951518 9.113784 20 C 3.986088 7.607008 9.482420 4.744887 6.035325 21 C 4.704328 8.679776 10.820209 6.054667 7.004440 22 C 6.078640 9.902027 11.610921 6.935504 7.902900 23 C 6.760643 10.171883 11.196268 6.737310 7.950825 24 C 6.292521 9.279627 9.909618 5.591465 7.111844 25 C 4.975501 7.966985 8.981544 4.463030 6.105525 26 C 5.265182 2.373901 3.622769 2.358793 2.976350 27 C 6.429379 3.622440 2.346912 2.646272 3.596938 28 C 7.599731 4.074827 1.344865 4.030534 4.596273 29 C 7.843496 3.614763 2.351546 4.944185 5.069182 30 C 6.923746 2.342259 3.608190 4.795847 4.647346 31 C 5.599879 1.354631 4.065336 3.685037 3.638207 32 H 8.069182 6.889232 6.623316 4.774467 3.125357 33 H 6.765694 3.344413 4.896697 4.259866 2.133188 34 H 4.127232 4.781761 5.735783 0.974256 3.238422 35 H 2.848821 2.275476 6.230743 3.357448 4.114862 36 H 2.453914 7.229254 10.618203 6.047990 6.864906 37 H 4.432359 8.683839 11.343194 6.555976 7.250880 38 H 6.777356 10.756351 12.650022 7.952336 8.740603 39 H 7.114994 9.724813 9.754323 5.780493 7.443889 40 H 4.914952 7.361385 7.989633 3.627741 5.629858 41 H 6.571684 4.511214 2.587098 2.247706 3.718843 42 H 8.877670 4.500901 2.596491 5.987607 6.031076 43 H 7.363068 2.555090 4.506521 5.765266 5.380823 44 H 4.130931 2.333207 6.146288 3.360541 2.075383 45 H 3.541882 3.867866 6.737324 2.709478 2.045845 46 H 4.208362 4.652251 5.517070 2.615864 5.169961 47 H 3.467277 4.384671 6.609537 3.938386 5.954723 48 H 4.613204 3.474772 4.914448 3.348088 5.237617 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472945 6.431731 0.000000 9 N 9.128697 11.227004 7.624314 0.000000 10 C 1.320052 1.359440 5.759316 9.917041 0.000000 11 C 2.203405 1.321498 5.649782 11.283517 2.088229 12 C 2.438196 3.602022 3.345494 9.962256 3.474991 13 C 3.300609 4.375960 2.955663 9.967441 4.273121 14 C 4.630465 5.868197 2.474340 10.036654 5.726756 15 C 5.748301 6.878655 3.182332 10.375300 6.761133 16 C 4.756847 6.436698 1.302943 8.885055 6.015724 17 C 6.083475 8.071491 2.305141 7.760275 7.401562 18 C 5.280580 7.384501 1.379647 6.862064 6.587614 19 C 8.206438 10.360667 6.482069 1.159855 9.079888 20 C 5.645207 7.872684 2.463316 5.387470 6.875981 21 C 6.530191 8.781272 3.726328 4.831207 7.723044 22 C 7.237575 9.493011 4.871030 3.508697 8.324673 23 C 7.161631 9.377020 5.079543 2.595298 8.154317 24 C 6.362090 8.529095 4.247543 3.509283 7.352498 25 C 5.552833 7.737958 2.868479 4.832041 6.672938 26 C 3.993385 4.276020 4.420666 11.308405 4.590008 27 C 4.333485 4.331913 5.187552 11.482200 4.665402 28 C 5.395325 4.861643 6.538615 12.796717 5.476412 29 C 6.089164 5.319254 7.208927 13.881703 6.153945 30 C 5.852983 5.269930 6.681983 13.747478 6.096738 31 C 4.873571 4.766940 5.351295 12.526101 5.363485 32 H 2.099289 2.151360 6.393253 9.637125 1.080834 33 H 3.231564 2.148728 6.123918 12.219878 3.147817 34 H 3.266138 5.015210 1.926479 8.129337 4.388783 35 H 5.106419 6.101195 3.316522 10.930761 6.141725 36 H 6.955198 8.969323 3.347913 7.718618 8.262425 37 H 6.895597 9.100963 4.065792 5.634871 8.113669 38 H 8.056035 10.295273 5.827859 3.491288 9.113163 39 H 6.623198 8.677252 4.887664 3.492290 7.491504 40 H 5.165035 7.235382 2.525461 5.645564 6.255656 41 H 4.126209 4.411360 4.937801 10.681233 4.472487 42 H 7.025217 6.026040 8.283637 14.884205 6.961655 43 H 6.652029 5.947327 7.440760 14.657186 6.870216 44 H 3.262612 3.968896 4.036985 10.875174 4.124930 45 H 2.522278 4.196036 2.737364 9.113501 3.755936 46 H 5.645020 6.909821 3.002249 9.651653 6.642889 47 H 6.656200 7.875422 3.486577 10.576391 7.732207 48 H 6.074745 6.861069 4.184854 11.331594 6.938868 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345949 1.553555 0.000000 14 C 4.760581 2.549291 1.563839 0.000000 15 C 5.839107 3.921333 2.560259 1.535516 0.000000 16 C 5.442977 2.968029 2.521217 1.506478 2.487522 17 C 7.220682 4.774858 4.810236 3.917146 4.684009 18 C 6.668064 4.355201 4.256246 3.668898 4.359721 19 C 10.329536 8.891769 8.888954 8.909406 9.277229 20 C 7.372007 5.318647 5.261214 4.931408 5.495171 21 C 8.340575 6.338517 6.491884 6.137544 6.787164 22 C 9.211339 7.410091 7.553933 7.334018 7.902611 23 C 9.214770 7.603500 7.587673 7.528122 7.942644 24 C 8.347704 6.779788 6.569708 6.589211 6.879345 25 C 7.383600 5.594607 5.322159 5.229836 5.568245 26 C 3.218307 2.512407 1.526217 2.538096 3.003531 27 C 3.605541 3.567733 2.533145 3.629264 3.682347 28 C 4.237255 4.702508 3.806443 4.778972 4.685022 29 C 4.539695 5.064352 4.351014 5.133805 5.126199 30 C 4.232722 4.383403 3.849071 4.427624 4.658894 31 C 3.575772 3.107890 2.562997 3.125089 3.625089 32 H 3.131873 4.461632 5.200920 6.636298 7.615650 33 H 1.080478 2.854961 3.538744 4.813043 5.838127 34 H 4.374183 2.655154 1.924544 2.488238 3.076059 35 H 4.872970 2.750109 2.166484 1.092115 2.154508 36 H 8.144654 5.732860 5.869257 4.953820 5.683924 37 H 8.578744 6.487809 6.781098 6.303470 7.067110 38 H 10.038993 8.262387 8.510306 8.263405 8.883020 39 H 8.601273 7.243049 6.914436 7.064472 7.216433 40 H 6.851186 5.129155 4.619263 4.608391 4.789577 41 H 3.912376 3.807798 2.725390 3.871174 3.833185 42 H 5.363189 6.108929 5.433868 6.185462 6.094069 43 H 4.887647 5.066480 4.698354 5.102194 5.371926 44 H 2.733849 1.090371 2.190336 2.808003 4.226910 45 H 3.309071 1.090316 2.180519 2.761839 4.198603 46 H 6.023172 4.220463 2.781734 2.169497 1.092031 47 H 6.795343 4.715417 3.510909 2.171546 1.092350 48 H 5.800458 4.242393 2.824845 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734912 6.613676 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227616 0.000000 21 C 4.716937 3.034782 2.503548 3.719592 1.400245 22 C 5.972918 4.411635 3.775464 2.453552 2.420878 23 C 6.316450 5.202728 4.266778 1.435443 2.792173 24 C 5.538476 4.939343 3.764797 2.453808 2.421005 25 C 4.155860 3.756630 2.486850 3.720129 1.399857 26 C 3.866640 6.243140 5.748636 10.259109 6.749718 27 C 4.882233 7.240980 6.555127 10.498751 7.364313 28 C 6.137907 8.534835 7.909162 11.834628 8.745838 29 C 6.585734 8.991404 8.551432 12.880088 9.539434 30 C 5.874170 8.214075 7.955373 12.694334 9.080012 31 C 4.527763 6.848250 6.598239 11.451553 7.747397 32 H 6.811803 8.020803 7.118444 8.895233 7.198210 33 H 5.697803 7.609171 7.193377 11.234704 8.049602 34 H 2.453236 4.195549 3.175779 7.072208 3.772564 35 H 2.120047 4.267285 4.329110 9.790088 5.699088 36 H 3.489722 1.079778 2.208768 6.611388 2.940052 37 H 4.822890 2.753571 2.729219 4.584751 2.161129 38 H 6.859531 5.077148 4.648625 2.675348 3.403678 39 H 6.179922 5.875684 4.633382 2.675758 3.403976 40 H 3.778630 4.023008 2.686495 4.593628 2.150926 41 H 4.904162 7.143611 6.283706 9.740880 6.905836 42 H 7.650927 10.059214 9.629277 13.898756 10.611339 43 H 6.517750 8.773108 8.654864 13.586045 9.854575 44 H 3.356436 5.095789 4.951335 9.788067 6.059562 45 H 2.579360 3.930758 3.508944 8.030042 4.423315 46 H 2.771823 4.805877 4.202492 8.590655 5.102971 47 H 2.697439 4.501074 4.416732 9.468510 5.611709 48 H 3.440354 5.716491 5.412539 10.249806 6.538555 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426689 1.399139 0.000000 25 C 2.414385 2.789152 2.407578 1.386121 0.000000 26 C 8.005995 9.042600 8.998317 7.905033 6.702824 27 C 8.679133 9.581445 9.338043 8.132263 7.057049 28 C 10.062332 10.964754 10.698579 9.472659 8.421851 29 C 10.818461 11.820569 11.681271 10.510819 9.378514 30 C 10.293850 11.396496 11.419783 10.343433 9.121513 31 C 8.937343 10.064419 10.147876 9.122152 7.867833 32 H 7.956387 8.389955 8.114206 7.365383 6.877158 33 H 9.046788 10.005087 10.067354 9.182549 8.135143 34 H 5.091932 5.978563 5.818512 4.709420 3.527064 35 H 6.793375 8.061471 8.385742 7.534706 6.162454 36 H 2.942627 4.261970 5.272391 5.281479 4.281286 37 H 1.084400 2.133407 3.385694 3.873385 3.401967 38 H 2.146858 1.083862 2.157564 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395675 3.872704 3.390760 2.142451 1.083568 41 H 8.239345 9.026729 8.651390 7.392866 6.419489 42 H 11.896466 12.887431 12.720131 11.530035 10.419655 43 H 11.021408 12.176225 12.282873 11.252865 9.998207 44 H 6.996886 8.149229 8.469590 7.717659 6.493494 45 H 5.341642 6.429122 6.724707 6.024322 4.851547 46 H 6.461707 7.448862 7.319253 6.159582 4.928096 47 H 6.817034 7.974607 8.117505 7.145018 5.828650 48 H 7.844169 8.946320 8.938184 7.824795 6.542704 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443014 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720508 2.394060 1.384308 32 H 5.560192 5.493290 6.270967 7.038449 7.091818 33 H 3.049534 3.542884 3.917692 3.899493 3.446028 34 H 3.196781 3.609132 4.993477 5.876979 5.634949 35 H 2.758421 4.040125 4.998661 5.055700 4.099470 36 H 7.296787 8.316170 9.604990 10.031189 9.209380 37 H 8.304628 9.118473 10.487287 11.129033 10.480094 38 H 10.013920 10.597577 11.981764 12.807447 12.337653 39 H 8.132123 8.174924 9.462277 10.593244 10.567478 40 H 5.898404 6.137837 7.480911 8.486477 8.320496 41 H 2.146027 1.081634 2.146001 3.402902 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162233 43 H 3.410118 3.868864 3.377282 2.162213 1.083387 44 H 2.752542 3.992741 4.928275 4.987519 4.058871 45 H 3.461353 4.469159 5.690074 6.121618 5.430932 46 H 3.332384 3.678423 4.770688 5.476144 5.248312 47 H 4.010197 4.743021 5.666766 5.989983 5.425556 48 H 2.668762 3.205889 3.956698 4.270960 3.875647 31 32 33 34 35 31 C 0.000000 32 H 6.400389 0.000000 33 H 2.984013 4.162694 0.000000 34 H 4.434794 5.024600 4.939213 0.000000 35 H 2.823828 7.125648 4.718250 3.491068 0.000000 36 H 7.845904 8.834830 8.538040 5.235769 5.212360 37 H 9.101432 8.414149 9.218504 5.622406 6.806253 38 H 10.990942 9.136403 10.836855 6.999282 8.928247 39 H 9.422658 7.413281 9.462657 4.996024 8.072213 40 H 7.124824 6.524280 7.562866 2.752509 5.623860 41 H 3.367017 5.155042 4.125690 3.169516 4.522620 42 H 3.386795 7.796957 4.661498 6.930389 6.062991 43 H 2.135597 7.884408 3.962103 6.556522 4.572165 44 H 2.821540 5.160971 2.696459 3.633614 2.562782 45 H 4.113802 4.605196 3.796819 2.539775 3.070236 46 H 4.258949 7.389606 6.179855 2.648064 3.061398 47 H 4.432710 8.586346 6.758258 3.889291 2.512529 48 H 3.076786 7.833451 5.640688 3.743059 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726908 2.457404 0.000000 39 H 6.291843 4.957325 4.303441 0.000000 40 H 4.747465 4.298084 4.956549 2.472128 0.000000 41 H 8.219347 8.790192 10.065173 7.333036 5.455573 42 H 11.095116 12.212104 13.878814 11.571697 9.507916 43 H 9.719362 11.123952 13.085614 11.529307 9.238716 44 H 5.985890 7.000247 8.945430 8.242352 6.075930 45 H 4.836284 5.447289 7.241135 6.598894 4.561234 46 H 5.816740 6.899190 8.475809 6.380839 4.040745 47 H 5.393043 7.007449 8.908439 7.556036 5.157837 48 H 6.714308 8.125864 9.936824 8.085845 5.700278 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518512 0.000000 44 H 4.475545 5.984464 4.538675 0.000000 45 H 4.538521 7.176783 6.087467 1.771964 0.000000 46 H 3.518041 6.436026 6.082744 4.762084 4.411238 47 H 4.911898 6.909444 6.005985 4.907011 4.852958 48 H 3.563901 5.172200 4.573843 4.424165 4.756208 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319164 0.0729739 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4789275425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4364713982 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000021 0.000007 -0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2953 902. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3023 2996. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000207 0.000001758 0.000001290 2 9 0.000000488 0.000001947 0.000001304 3 9 -0.000001524 -0.000000571 -0.000000710 4 8 -0.000000527 -0.000000258 -0.000000029 5 7 0.000001923 -0.000000238 -0.000000195 6 7 0.000001482 -0.000001156 -0.000000550 7 7 0.000002154 -0.000001191 -0.000000386 8 7 -0.000000103 0.000000490 0.000000303 9 7 -0.000000018 -0.000002986 -0.000001939 10 6 0.000002325 -0.000001985 -0.000000493 11 6 0.000001484 -0.000000552 0.000000279 12 6 0.000000792 0.000000222 0.000000460 13 6 0.000000093 0.000000368 -0.000000052 14 6 -0.000000690 0.000001047 0.000000732 15 6 -0.000001491 0.000001414 0.000000541 16 6 -0.000000276 0.000001151 0.000000667 17 6 0.000000091 0.000001160 0.000000917 18 6 0.000000002 0.000000599 -0.000000111 19 6 -0.000000148 -0.000002696 -0.000001598 20 6 -0.000000021 -0.000000375 -0.000000164 21 6 0.000000457 -0.000000304 -0.000000116 22 6 0.000000479 -0.000001118 -0.000000514 23 6 -0.000000156 -0.000001673 -0.000001215 24 6 -0.000000440 -0.000001720 -0.000001232 25 6 -0.000000678 -0.000000945 -0.000000732 26 6 -0.000000596 0.000000753 0.000000320 27 6 -0.000000844 0.000000009 -0.000000292 28 6 -0.000001157 0.000000061 -0.000000225 29 6 -0.000000808 0.000000780 0.000000386 30 6 -0.000000309 0.000001402 0.000000769 31 6 0.000000025 0.000001069 0.000000717 32 1 0.000002339 -0.000002414 -0.000001026 33 1 0.000001714 -0.000000060 0.000000484 34 1 -0.000000431 -0.000000462 -0.000000240 35 1 -0.000000227 0.000001746 0.000001074 36 1 0.000000342 0.000001423 0.000001030 37 1 0.000000878 0.000000087 0.000000290 38 1 0.000000829 -0.000001145 -0.000000536 39 1 -0.000001051 -0.000002211 -0.000001657 40 1 -0.000000976 -0.000000935 -0.000000856 41 1 -0.000001111 -0.000000629 -0.000000717 42 1 -0.000001012 0.000000829 0.000000275 43 1 -0.000000009 0.000001939 0.000001141 44 1 0.000001330 0.000000905 0.000000892 45 1 0.000001306 0.000000223 0.000000412 46 1 -0.000002127 0.000000791 0.000000017 47 1 -0.000002065 0.000001906 0.000000764 48 1 -0.000001942 0.000001546 0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002986 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000433 RMS 0.000000115 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 DE= -5.28D-11 DEPred=-7.88D-11 R= 6.69D-01 Trust test= 6.69D-01 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00018 0.00245 0.00293 0.00503 Eigenvalues --- 0.00649 0.00957 0.01261 0.01366 0.01566 Eigenvalues --- 0.01764 0.01821 0.01876 0.01982 0.02022 Eigenvalues --- 0.02130 0.02156 0.02162 0.02182 0.02191 Eigenvalues --- 0.02218 0.02227 0.02232 0.02246 0.02254 Eigenvalues --- 0.02271 0.02288 0.02339 0.02389 0.02471 Eigenvalues --- 0.02564 0.02753 0.03464 0.04216 0.04595 Eigenvalues --- 0.04814 0.05016 0.05133 0.05609 0.05723 Eigenvalues --- 0.05910 0.05980 0.06442 0.06818 0.07535 Eigenvalues --- 0.08227 0.08680 0.08955 0.09457 0.11592 Eigenvalues --- 0.14259 0.14605 0.15029 0.15067 0.15391 Eigenvalues --- 0.15645 0.15925 0.15980 0.15992 0.16008 Eigenvalues --- 0.16020 0.16031 0.16074 0.17112 0.17995 Eigenvalues --- 0.18538 0.19284 0.20334 0.20914 0.22037 Eigenvalues --- 0.22414 0.22715 0.23118 0.23487 0.23613 Eigenvalues --- 0.24045 0.24290 0.24666 0.24836 0.25011 Eigenvalues --- 0.25206 0.25667 0.25723 0.26367 0.27015 Eigenvalues --- 0.28136 0.29126 0.29554 0.30619 0.31457 Eigenvalues --- 0.32448 0.33477 0.34222 0.34320 0.34556 Eigenvalues --- 0.34750 0.34801 0.34931 0.34982 0.35369 Eigenvalues --- 0.35497 0.35521 0.35535 0.35566 0.35638 Eigenvalues --- 0.35740 0.36026 0.36114 0.36402 0.37651 Eigenvalues --- 0.38113 0.39742 0.40408 0.42665 0.43344 Eigenvalues --- 0.43358 0.44008 0.44842 0.45622 0.46209 Eigenvalues --- 0.46849 0.47159 0.47394 0.48034 0.48304 Eigenvalues --- 0.48774 0.49206 0.50038 0.51714 0.52128 Eigenvalues --- 0.52951 0.54464 0.55275 0.57881 0.60617 Eigenvalues --- 0.63542 0.66447 1.26377 Eigenvalue 1 is 8.10D-12 Eigenvector: D15 D16 D14 D13 D6 1 0.35611 0.35072 0.29553 0.23324 -0.18154 D5 A85 D18 D19 D7 1 -0.16630 0.14927 0.14884 0.14345 -0.13946 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-8.48365019D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.60332 0.43378 -0.37735 -0.89936 0.23962 Iteration 1 RMS(Cart)= 0.00007321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00001 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 -0.00001 -0.00001 2.73564 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 -0.00001 -0.00001 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00001 0.00001 2.90171 R24 2.84683 0.00000 0.00000 0.00001 0.00001 2.84684 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 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0.00000 3.13921 D87 -3.11601 0.00000 0.00000 0.00001 0.00001 -3.11600 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13799 0.00000 0.00000 -0.00001 -0.00001 3.13798 D90 0.00041 0.00000 0.00000 -0.00001 -0.00001 0.00040 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00604 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00403 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14072 D97 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D98 -3.13509 0.00000 0.00000 -0.00001 -0.00001 -3.13509 D99 3.13841 0.00000 0.00000 0.00001 0.00001 3.13843 D100 0.00334 0.00000 0.00000 -0.00001 -0.00001 0.00333 D101 -3.10964 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02718 0.00000 0.00000 0.00000 0.00000 0.02717 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13856 D105 -0.02217 0.00000 0.00000 -0.00001 -0.00001 -0.02218 D106 3.10870 0.00000 0.00000 0.00000 0.00000 3.10870 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13720 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13177 0.00000 0.00000 0.00001 0.00001 3.13178 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00001 0.00001 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000375 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-4.922040D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992948 7.927514 6.677116 2 9 0 -2.007156 10.812326 2.835703 3 9 0 2.411829 9.469656 -0.000277 4 8 0 1.072967 8.393389 4.470985 5 7 0 1.117331 11.169505 5.084554 6 7 0 2.151652 10.906292 5.915074 7 7 0 2.700018 12.550397 4.462645 8 7 0 -0.511383 7.358184 6.486185 9 7 0 3.789851 4.282225 11.978726 10 6 0 3.071570 11.758923 5.503602 11 6 0 1.464443 12.144994 4.227362 12 6 0 -0.104868 10.396070 5.145271 13 6 0 -0.064508 9.168987 4.193337 14 6 0 -1.365213 8.319406 4.372087 15 6 0 -1.373786 7.104212 3.433442 16 6 0 -1.499380 7.859239 5.800280 17 6 0 -2.209298 7.235528 8.040439 18 6 0 -0.890958 7.007067 7.765274 19 6 0 2.997921 4.744537 11.268530 20 6 0 0.109693 6.429023 8.681371 21 6 0 -0.108411 6.398514 10.064190 22 6 0 0.832825 5.843747 10.916363 23 6 0 2.017565 5.316387 10.389673 24 6 0 2.251359 5.349145 9.010594 25 6 0 1.300657 5.902723 8.167357 26 6 0 0.062359 9.652415 2.751275 27 6 0 1.187863 9.325544 1.997006 28 6 0 1.313094 9.799833 0.701455 29 6 0 0.352740 10.600440 0.105774 30 6 0 -0.775781 10.932700 0.846883 31 6 0 -0.899398 10.457795 2.141290 32 1 0 4.042563 11.816174 5.974876 33 1 0 0.795179 12.524401 3.468702 34 1 0 0.904875 7.946673 5.320318 35 1 0 -2.219819 8.957009 4.135806 36 1 0 -2.757815 7.021858 8.945642 37 1 0 -1.011624 6.825599 10.485769 38 1 0 0.658231 5.825595 11.985917 39 1 0 3.170129 4.940726 8.605537 40 1 0 1.475509 5.924412 7.098209 41 1 0 1.961209 8.705543 2.429984 42 1 0 0.485221 10.954029 -0.909440 43 1 0 -1.559137 11.555983 0.432637 44 1 0 -0.946126 11.045171 4.900607 45 1 0 -0.210381 10.061330 6.177554 46 1 0 -0.494561 6.482354 3.614522 47 1 0 -2.270351 6.502800 3.599880 48 1 0 -1.365116 7.426633 2.389872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904119 0.000000 3 F 8.727967 5.419683 0.000000 4 O 4.649271 4.244121 4.789894 0.000000 5 N 5.471851 3.866178 5.515498 2.843457 0.000000 6 N 5.993392 5.175620 6.092864 3.092513 1.352355 7 N 7.660600 5.274971 5.430625 4.464087 2.190555 8 N 2.553186 5.243515 7.421433 2.764569 4.375322 9 N 9.348880 12.642878 13.126496 8.980495 10.104780 10 C 7.268784 5.814395 5.997390 4.048151 2.083762 11 C 6.607328 3.970481 5.091945 3.779834 1.344190 12 C 4.096501 3.020939 5.802471 2.419233 1.447639 13 C 4.035613 2.884027 4.879451 1.404454 2.488591 14 C 2.848905 2.997868 5.891238 2.441306 3.846258 15 C 3.717652 3.809010 5.631752 2.953824 5.045636 16 C 1.733277 4.215124 7.178959 2.944369 4.279871 17 C 1.718022 6.318514 9.539352 4.985469 5.939687 18 C 2.539621 6.326655 8.790707 4.078140 5.342787 19 C 8.191639 11.531758 12.233408 7.951490 9.113637 20 C 3.986088 7.606986 9.482421 4.744890 6.035279 21 C 4.704324 8.679746 10.820214 6.054678 7.004396 22 C 6.078638 9.901986 11.610921 6.935505 7.902824 23 C 6.760645 10.171833 11.196256 6.737290 7.950704 24 C 6.292525 9.279579 9.909600 5.591429 7.111709 25 C 4.975504 7.966954 8.981534 4.463006 6.105429 26 C 5.265208 2.373902 3.622768 2.358788 2.976361 27 C 6.429394 3.622441 2.346913 2.646259 3.596960 28 C 7.599744 4.074826 1.344866 4.030522 4.596290 29 C 7.843513 3.614763 2.351545 4.944175 5.069190 30 C 6.923770 2.342259 3.608190 4.795841 4.647344 31 C 5.599910 1.354632 4.065336 3.685034 3.638205 32 H 8.069278 6.889211 6.623284 4.774478 3.125354 33 H 6.765737 3.344394 4.896819 4.259929 2.133191 34 H 4.127263 4.781758 5.735776 0.974257 3.238420 35 H 2.848833 2.275454 6.230742 3.357448 4.114831 36 H 2.453918 7.229280 10.618211 6.048020 6.864964 37 H 4.432347 8.683812 11.343202 6.555998 7.250868 38 H 6.777355 10.756309 12.650025 7.952344 8.740535 39 H 7.115001 9.724760 9.754295 5.780440 7.443721 40 H 4.914961 7.361359 7.989615 3.627698 5.629750 41 H 6.571692 4.511215 2.587102 2.247688 3.718868 42 H 8.877685 4.500902 2.596490 5.987596 6.031083 43 H 7.363092 2.555088 4.506522 5.765260 5.380816 44 H 4.131011 2.333202 6.146281 3.360544 2.075367 45 H 3.541951 3.867863 6.737333 2.709499 2.045854 46 H 4.208315 4.652221 5.517051 2.615861 5.169969 47 H 3.467180 4.384661 6.609552 3.938392 5.954728 48 H 4.613153 3.474751 4.914476 3.348119 5.237647 6 7 8 9 10 6 N 0.000000 7 N 2.261269 0.000000 8 N 4.472918 6.431709 0.000000 9 N 9.128517 11.226837 7.624313 0.000000 10 C 1.320052 1.359439 5.759299 9.916862 0.000000 11 C 2.203409 1.321497 5.649754 11.283364 2.088228 12 C 2.438198 3.602012 3.345452 9.962130 3.474987 13 C 3.300603 4.375965 2.955648 9.967387 4.273120 14 C 4.630457 5.868184 2.474345 10.036656 5.726748 15 C 5.748306 6.878668 3.182370 10.375386 6.761145 16 C 4.756863 6.436705 1.302943 8.885054 6.015741 17 C 6.083549 8.071543 2.305139 7.760276 7.401635 18 C 5.280594 7.384509 1.379648 6.862063 6.587634 19 C 8.206271 10.360515 6.482068 1.159854 9.079726 20 C 5.645170 7.872653 2.463315 5.387471 6.875956 21 C 6.530170 8.781244 3.726322 4.831209 7.723032 22 C 7.237510 9.492947 4.871026 3.508699 8.324618 23 C 7.161498 9.376903 5.079541 2.595299 8.154194 24 C 6.361924 8.528961 4.247543 3.509285 7.352346 25 C 5.552718 7.737872 2.868483 4.832042 6.672840 26 C 3.993368 4.276019 4.420659 11.308359 4.589993 27 C 4.333464 4.331935 5.187549 11.482165 4.665394 28 C 5.395300 4.861657 6.538613 12.796685 5.476394 29 C 6.089138 5.319245 7.208923 13.881662 6.153915 30 C 5.852959 5.269901 6.681975 13.747426 6.096703 31 C 4.873552 4.766914 5.351285 12.526047 5.363457 32 H 2.099287 2.151361 6.393242 9.636932 1.080835 33 H 3.231568 2.148723 6.123896 12.219739 3.147814 34 H 3.266119 5.015218 1.926486 8.129308 4.388782 35 H 5.106394 6.101152 3.316516 10.930743 6.141693 36 H 6.955289 8.969390 3.347911 7.718622 8.262515 37 H 6.895623 9.100968 4.065779 5.634876 8.113701 38 H 8.055987 10.295216 5.827854 3.491288 9.113122 39 H 6.622980 8.677076 4.887667 3.492288 7.491296 40 H 5.164891 7.235281 2.525473 5.645565 6.255533 41 H 4.126187 4.411400 4.937798 10.681205 4.472489 42 H 7.025189 6.026029 8.283634 14.884165 6.961622 43 H 6.652005 5.947287 7.440749 14.657127 6.870176 44 H 3.262615 3.968864 4.036946 10.875048 4.124915 45 H 2.522312 4.196044 2.737308 9.113370 3.755960 46 H 5.645017 6.909833 3.002300 9.651769 6.642898 47 H 6.656199 7.875428 3.486604 10.576486 7.732213 48 H 6.074763 6.861098 4.184892 11.331686 6.938893 11 12 13 14 15 11 C 0.000000 12 C 2.522704 0.000000 13 C 3.345964 1.553557 0.000000 14 C 4.760570 2.549277 1.563832 0.000000 15 C 5.839122 3.921331 2.560262 1.535521 0.000000 16 C 5.442979 2.968031 2.521222 1.506482 2.487521 17 C 7.220719 4.774897 4.810257 3.917151 4.683988 18 C 6.668061 4.355191 4.256248 3.668906 4.359739 19 C 10.329394 8.891650 8.888903 8.909409 9.277311 20 C 7.371966 5.318600 5.261198 4.931412 5.495212 21 C 8.340532 6.338472 6.491869 6.137541 6.787194 22 C 9.211265 7.410021 7.553907 7.334017 7.902658 23 C 9.214657 7.603398 7.587631 7.528124 7.942716 24 C 8.347582 6.779674 6.569658 6.589218 6.879431 25 C 7.383518 5.594521 5.322122 5.229846 5.568318 26 C 3.218327 2.512410 1.526218 2.538091 3.003531 27 C 3.605590 3.567737 2.533143 3.629259 3.682351 28 C 4.237299 4.702511 3.806441 4.778968 4.685024 29 C 4.539716 5.064356 4.351014 5.133800 5.126195 30 C 4.232718 4.383404 3.849071 4.427618 4.658886 31 C 3.575763 3.107891 2.562999 3.125084 3.625082 32 H 3.131873 4.461629 5.200915 6.636291 7.615662 33 H 1.080477 2.854954 3.538780 4.813043 5.838159 34 H 4.374194 2.655140 1.924537 2.488247 3.076092 35 H 4.872927 2.750079 2.166474 1.092117 2.154517 36 H 8.144702 5.732910 5.869282 4.953825 5.683895 37 H 8.578726 6.487787 6.781091 6.303459 7.067114 38 H 10.038922 8.262324 8.510283 8.263403 8.883061 39 H 8.601120 7.242916 6.914375 7.064482 7.216537 40 H 6.851097 5.129062 4.619220 4.608409 4.789668 41 H 3.912437 3.807800 2.725385 3.871169 3.833195 42 H 5.363209 6.108932 5.433867 6.185457 6.094065 43 H 4.887628 5.066479 4.698354 5.102186 5.371913 44 H 2.733809 1.090370 2.190331 2.807982 4.226893 45 H 3.309070 1.090317 2.180522 2.761820 4.198596 46 H 6.023186 4.220453 2.781720 2.169493 1.092033 47 H 6.795350 4.715411 3.510910 2.171552 1.092349 48 H 5.800492 4.242406 2.824865 2.173987 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431319 0.000000 18 C 2.226562 1.365990 0.000000 19 C 7.734911 6.613679 5.702213 0.000000 20 C 3.596571 2.537511 1.474677 4.227617 0.000000 21 C 4.716931 3.034779 2.503544 3.719594 1.400245 22 C 5.972914 4.411633 3.775461 2.453554 2.420879 23 C 6.316450 5.202728 4.266776 1.435444 2.792173 24 C 5.538478 4.939342 3.764795 2.453810 2.421003 25 C 4.155865 3.756628 2.486850 3.720132 1.399856 26 C 3.866644 6.243157 5.748640 10.259066 6.749707 27 C 4.882234 7.240990 6.555131 10.498719 7.364307 28 C 6.137909 8.534845 7.909167 11.834600 8.745834 29 C 6.585736 8.991416 8.551436 12.880051 9.539427 30 C 5.874172 8.214091 7.955375 12.694287 9.079999 31 C 4.527767 6.848269 6.598242 11.451504 7.747383 32 H 6.811825 8.020887 7.118474 8.895061 7.198194 33 H 5.697806 7.609194 7.193369 11.234575 8.049562 34 H 2.453253 4.195575 3.175797 7.072181 3.772566 35 H 2.120049 4.267290 4.329109 9.790072 5.699080 36 H 3.489724 1.079778 2.208765 6.611392 2.940050 37 H 4.822875 2.753562 2.729209 4.584756 2.161128 38 H 6.859526 5.077148 4.648622 2.675347 3.403680 39 H 6.179928 5.875686 4.633383 2.675758 3.403975 40 H 3.778642 4.023011 2.686500 4.593629 2.150927 41 H 4.904161 7.143617 6.283709 9.740855 6.905831 42 H 7.650929 10.059225 9.629281 13.898720 10.611332 43 H 6.517751 8.773123 8.654864 13.585991 9.854559 44 H 3.356436 5.095834 4.951328 9.787949 6.059518 45 H 2.579353 3.930797 3.508927 8.029915 4.423258 46 H 2.771825 4.805864 4.202522 8.590767 5.103031 47 H 2.697421 4.501019 4.416731 9.468599 5.611738 48 H 3.440357 5.716473 5.412560 10.249893 6.538597 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407637 1.399686 0.000000 24 C 2.789221 2.426689 1.399139 0.000000 25 C 2.414385 2.789154 2.407579 1.386122 0.000000 26 C 8.005983 9.042579 8.998283 7.904994 6.702799 27 C 8.679129 9.581434 9.338019 8.132231 7.057028 28 C 10.062329 10.964744 10.698558 9.472633 8.421835 29 C 10.818451 11.820551 11.681243 10.510789 9.378497 30 C 10.293832 11.396468 11.419746 10.343396 9.121491 31 C 8.937324 10.064390 10.147836 9.122112 7.867808 32 H 7.956389 8.389911 8.114080 7.365221 6.877058 33 H 9.046736 10.005009 10.067251 9.182447 8.135078 34 H 5.091941 5.978562 5.818491 4.709385 3.527039 35 H 6.793356 8.061451 8.385727 7.534699 6.162452 36 H 2.942626 4.261970 5.272392 5.281478 4.281283 37 H 1.084400 2.133410 3.385697 3.873385 3.401966 38 H 2.146861 1.083863 2.157563 3.408461 3.872991 39 H 3.873195 3.408570 2.157004 1.083982 2.147642 40 H 3.395676 3.872706 3.390761 2.142451 1.083569 41 H 8.239345 9.026724 8.651371 7.392837 6.419469 42 H 11.896457 12.887414 12.720105 11.530007 10.419639 43 H 11.021384 12.176191 12.282831 11.252825 9.998183 44 H 6.996841 8.149159 8.469491 7.717553 6.493416 45 H 5.341588 6.429043 6.724595 6.024199 4.851450 46 H 6.461761 7.448936 7.319353 6.159694 4.928192 47 H 6.817049 7.974645 8.117579 7.145111 5.828724 48 H 7.844201 8.946369 8.938260 7.824884 6.542780 26 27 28 29 30 26 C 0.000000 27 C 1.393745 0.000000 28 C 2.405791 1.385311 0.000000 29 C 2.825199 2.428899 1.384949 0.000000 30 C 2.443014 2.785971 2.380742 1.390396 0.000000 31 C 1.394882 2.378965 2.720507 2.394060 1.384307 32 H 5.560170 5.493268 6.270933 7.038406 7.091775 33 H 3.049596 3.542990 3.917801 3.899572 3.446065 34 H 3.196776 3.609123 4.993470 5.876972 5.634943 35 H 2.758414 4.040121 4.998659 5.055698 4.099464 36 H 7.296807 8.316182 9.605002 10.031205 9.209400 37 H 8.304621 9.118473 10.487286 11.129025 10.480077 38 H 10.013902 10.597570 11.981757 12.807430 12.337625 39 H 8.132075 8.174881 9.462242 10.593206 10.567435 40 H 5.898375 6.137809 7.480891 8.486459 8.320476 41 H 2.146026 1.081635 2.146005 3.402904 3.867499 42 H 3.908177 3.404865 2.147679 1.083161 2.162234 43 H 3.410117 3.868865 3.377282 2.162215 1.083387 44 H 2.752533 3.992734 4.928267 4.987511 4.058860 45 H 3.461356 4.469166 5.690080 6.121622 5.430931 46 H 3.332363 3.678402 4.770665 5.476118 5.248285 47 H 4.010204 4.743030 5.666778 5.989995 5.425565 48 H 2.668783 3.205918 3.956721 4.270970 3.875647 31 32 33 34 35 31 C 0.000000 32 H 6.400356 0.000000 33 H 2.984036 4.162691 0.000000 34 H 4.434790 5.024597 4.939242 0.000000 35 H 2.823820 7.125618 4.718212 3.491069 0.000000 36 H 7.845928 8.834935 8.538069 5.235796 5.212368 37 H 9.101416 8.414203 9.218465 5.622424 6.806224 38 H 10.990913 9.136376 10.836776 6.999286 8.928223 39 H 9.422611 7.413050 9.462537 4.995974 8.072210 40 H 7.124801 6.524148 7.562805 2.752463 5.623871 41 H 3.367017 5.155028 4.125802 3.169504 4.522616 42 H 3.386794 7.796909 4.661574 6.930382 6.062989 43 H 2.135595 7.884361 3.962111 6.556516 4.572157 44 H 2.821529 5.160961 2.696408 3.633601 2.562740 45 H 4.113801 4.605224 3.796807 2.539769 3.070196 46 H 4.258925 7.389615 6.179889 2.648092 3.061401 47 H 4.432718 8.586352 6.758281 3.889311 2.512551 48 H 3.076790 7.833475 5.640744 3.743103 2.474036 36 37 38 39 40 36 H 0.000000 37 H 2.336599 0.000000 38 H 4.726911 2.457410 0.000000 39 H 6.291845 4.957325 4.303440 0.000000 40 H 4.747465 4.298084 4.956551 2.472128 0.000000 41 H 8.219354 8.790199 10.065173 7.332994 5.455540 42 H 11.095130 12.212095 13.878797 11.571661 9.507900 43 H 9.719381 11.123927 13.085577 11.529262 9.238696 44 H 5.985948 7.000222 8.945365 8.242227 6.075849 45 H 4.836334 5.447262 7.241065 6.598753 4.561131 46 H 5.816720 6.899218 8.475878 6.380972 4.040859 47 H 5.392978 7.007428 8.908468 7.556156 5.157935 48 H 6.714281 8.125869 9.936867 8.085955 5.700373 41 42 43 44 45 41 H 0.000000 42 H 4.287888 0.000000 43 H 4.950478 2.518515 0.000000 44 H 4.475537 5.984456 4.538664 0.000000 45 H 4.538529 7.176786 6.087463 1.771964 0.000000 46 H 3.518026 6.435999 6.082716 4.762061 4.411232 47 H 4.911908 6.909457 6.005990 4.906995 4.852939 48 H 3.563939 5.172208 4.573833 4.424157 4.756215 46 47 48 46 H 0.000000 47 H 1.775968 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319148 0.0729748 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4795395652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4370834752 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000103 -0.000038 0.000034 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3665 3343. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000816 0.000001581 0.000002446 2 9 0.000001289 0.000002520 0.000001075 3 9 -0.000001926 -0.000000488 -0.000000488 4 8 -0.000003030 -0.000000761 0.000003526 5 7 0.000002425 -0.000002852 -0.000001628 6 7 -0.000000102 0.000001698 -0.000001244 7 7 0.000003586 0.000000809 0.000000517 8 7 0.000001103 0.000000117 -0.000000127 9 7 0.000001038 -0.000002963 -0.000001155 10 6 0.000004286 -0.000004001 -0.000000489 11 6 0.000002295 -0.000000538 0.000002102 12 6 -0.000000891 -0.000000591 0.000000600 13 6 0.000002704 0.000002835 -0.000001077 14 6 -0.000003865 -0.000002395 0.000001230 15 6 0.000000815 0.000002286 0.000001948 16 6 0.000000189 0.000001601 -0.000000059 17 6 -0.000001769 0.000001822 0.000000614 18 6 0.000000137 0.000001300 -0.000002338 19 6 -0.000002255 -0.000002888 -0.000003080 20 6 0.000000177 0.000000031 0.000001041 21 6 0.000000420 -0.000001490 -0.000000311 22 6 0.000001018 -0.000000475 -0.000000167 23 6 -0.000000040 -0.000001261 -0.000001382 24 6 0.000000045 -0.000002796 -0.000000827 25 6 0.000000409 0.000000078 -0.000000400 26 6 -0.000001646 0.000001596 0.000000940 27 6 -0.000000501 0.000000962 -0.000001019 28 6 0.000000129 -0.000000802 0.000000008 29 6 -0.000001629 0.000001275 0.000001046 30 6 -0.000000201 0.000001709 -0.000000442 31 6 -0.000000498 -0.000000513 0.000001658 32 1 0.000002309 -0.000002208 -0.000001475 33 1 0.000001037 -0.000000977 -0.000000305 34 1 0.000000557 -0.000000372 -0.000001158 35 1 0.000000004 0.000000458 0.000000945 36 1 0.000000113 0.000001419 0.000000873 37 1 0.000001267 -0.000000046 0.000000581 38 1 0.000000601 -0.000001045 -0.000000885 39 1 -0.000001420 -0.000002166 -0.000001746 40 1 -0.000001330 -0.000001303 -0.000000844 41 1 -0.000001180 -0.000000510 -0.000001258 42 1 -0.000001020 0.000000937 -0.000000041 43 1 0.000000163 0.000001868 0.000000942 44 1 -0.000000133 0.000000671 0.000001180 45 1 0.000002201 0.000000834 -0.000000268 46 1 -0.000003213 0.000000893 -0.000000393 47 1 -0.000002462 0.000001907 0.000000851 48 1 -0.000002022 0.000002233 0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004286 RMS 0.000001560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002667 RMS 0.000000706 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 DE= 4.69D-10 DEPred=-4.92D-11 R=-9.53D+00 Trust test=-9.53D+00 RLast= 2.82D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00123 0.00271 0.00336 0.00416 Eigenvalues --- 0.00772 0.00909 0.01286 0.01410 0.01539 Eigenvalues --- 0.01613 0.01865 0.01877 0.01920 0.02003 Eigenvalues --- 0.02102 0.02154 0.02160 0.02178 0.02203 Eigenvalues --- 0.02209 0.02223 0.02230 0.02246 0.02249 Eigenvalues --- 0.02269 0.02303 0.02327 0.02396 0.02479 Eigenvalues --- 0.02584 0.02951 0.03165 0.04074 0.04594 Eigenvalues --- 0.04787 0.04991 0.05032 0.05102 0.05564 Eigenvalues --- 0.05633 0.06023 0.06358 0.06457 0.06707 Eigenvalues --- 0.07762 0.08417 0.08431 0.09382 0.12134 Eigenvalues --- 0.12966 0.14428 0.14692 0.15099 0.15566 Eigenvalues --- 0.15774 0.15877 0.15978 0.15992 0.16006 Eigenvalues --- 0.16012 0.16035 0.16058 0.16333 0.17716 Eigenvalues --- 0.18914 0.19086 0.20321 0.21672 0.21913 Eigenvalues --- 0.22191 0.22824 0.22917 0.23242 0.23629 Eigenvalues --- 0.24032 0.24266 0.24497 0.24683 0.24886 Eigenvalues --- 0.25025 0.25444 0.25670 0.26099 0.26797 Eigenvalues --- 0.27479 0.27816 0.29347 0.29856 0.30706 Eigenvalues --- 0.31378 0.32360 0.33185 0.34072 0.34543 Eigenvalues --- 0.34560 0.34809 0.34860 0.35054 0.35380 Eigenvalues --- 0.35498 0.35519 0.35555 0.35557 0.35592 Eigenvalues --- 0.35709 0.36013 0.36052 0.36191 0.37061 Eigenvalues --- 0.37857 0.39089 0.40156 0.40728 0.42577 Eigenvalues --- 0.43256 0.43962 0.44139 0.45243 0.45961 Eigenvalues --- 0.46319 0.46825 0.47225 0.47388 0.47877 Eigenvalues --- 0.48360 0.48689 0.49315 0.50773 0.52094 Eigenvalues --- 0.52313 0.53642 0.54736 0.55924 0.59295 Eigenvalues --- 0.62980 0.66482 1.26355 Eigenvalue 1 is 7.61D-09 Eigenvector: D18 D19 D17 D15 D16 1 0.33524 0.32870 0.30684 0.30256 0.29602 D14 D76 D74 D75 D73 1 0.27415 -0.21058 -0.20654 -0.19513 -0.19109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-2.59196664D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.08234 -0.29208 0.11991 0.33782 0.75201 Iteration 1 RMS(Cart)= 0.00008148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 -0.00001 0.00000 -0.00001 3.24658 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73564 0.00000 0.00001 0.00000 0.00001 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00001 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95521 0.00000 0.00001 0.00000 0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 -0.00001 0.00000 -0.00001 2.90170 R24 2.84684 0.00000 -0.00001 0.00000 -0.00001 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 0.00000 0.00000 2.64534 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86066 0.00000 0.00001 0.00000 0.00001 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11295 0.00000 -0.00001 0.00000 0.00000 2.11294 A5 2.25556 0.00000 0.00001 0.00000 0.00001 2.25557 A6 1.78836 0.00000 0.00001 0.00000 0.00001 1.78837 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 -0.00001 1.95767 A9 2.00895 0.00000 0.00000 0.00000 -0.00001 2.00894 A10 2.12276 0.00000 0.00001 0.00000 0.00001 2.12276 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14438 0.00000 -0.00001 0.00000 -0.00001 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00001 2.20985 A15 1.95451 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90066 0.00000 0.00002 0.00000 0.00001 1.90068 A17 1.86026 0.00000 -0.00002 0.00000 -0.00001 1.86025 A18 1.93131 0.00000 0.00001 0.00000 0.00001 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91357 0.00000 -0.00001 0.00000 -0.00001 1.91356 A22 1.92946 0.00000 -0.00001 0.00000 -0.00001 1.92945 A23 1.86961 0.00000 0.00001 0.00000 0.00001 1.86963 A24 1.91501 0.00000 0.00001 -0.00001 0.00001 1.91502 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90808 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 -0.00001 0.00000 0.00000 1.94411 A28 1.92664 0.00000 -0.00001 0.00000 -0.00001 1.92663 A29 1.88489 0.00000 0.00001 0.00000 0.00000 1.88489 A30 1.91483 0.00000 0.00001 0.00000 0.00001 1.91484 A31 1.90224 0.00000 -0.00001 0.00000 -0.00001 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00001 1.88994 A33 1.92282 0.00000 0.00001 0.00000 0.00002 1.92284 A34 1.92533 0.00000 0.00000 0.00000 -0.00001 1.92533 A35 1.92877 0.00000 -0.00001 0.00000 -0.00001 1.92876 A36 1.89868 0.00000 0.00000 0.00000 0.00000 1.89868 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15197 0.00000 0.00000 0.00000 0.00000 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99294 0.00000 0.00000 0.00000 0.00001 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00001 0.00000 0.00001 2.11337 A49 2.09043 0.00000 0.00000 0.00000 -0.00001 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07646 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 -0.00001 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08326 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 A85 3.14192 0.00000 -0.00002 -0.00001 -0.00003 3.14190 D1 0.00025 0.00000 0.00000 0.00000 -0.00001 0.00025 D2 3.12762 0.00000 0.00000 0.00000 0.00001 3.12763 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00001 0.00000 0.00001 -3.11307 D5 1.26402 0.00000 0.00004 0.00000 0.00003 1.26405 D6 -0.84945 0.00000 0.00003 0.00000 0.00004 -0.84941 D7 -2.95046 0.00000 0.00004 0.00000 0.00003 -2.95043 D8 0.00510 0.00000 -0.00002 0.00000 -0.00002 0.00509 D9 3.08664 0.00000 0.00001 0.00001 0.00002 3.08666 D10 -0.00611 0.00000 0.00001 0.00000 0.00001 -0.00610 D11 -3.14018 0.00000 -0.00002 0.00000 -0.00001 -3.14019 D12 -3.08127 0.00000 -0.00002 -0.00002 -0.00003 -3.08131 D13 0.06785 0.00000 -0.00004 -0.00002 -0.00006 0.06779 D14 -1.58281 0.00000 -0.00005 0.00000 -0.00005 -1.58285 D15 2.55876 0.00000 -0.00007 0.00001 -0.00006 2.55871 D16 0.51505 0.00000 -0.00007 0.00001 -0.00006 0.51499 D17 1.48571 0.00000 -0.00002 0.00003 0.00001 1.48572 D18 -0.65590 0.00000 -0.00004 0.00003 -0.00001 -0.65591 D19 -2.69962 0.00000 -0.00004 0.00003 -0.00001 -2.69963 D20 -0.00264 0.00000 0.00002 0.00000 0.00002 -0.00262 D21 3.13199 0.00000 0.00001 0.00000 0.00001 3.13200 D22 -0.00085 0.00000 -0.00001 0.00000 -0.00001 -0.00086 D23 -3.13535 0.00000 0.00000 0.00000 0.00000 -3.13535 D24 0.00413 0.00000 0.00000 0.00000 0.00000 0.00413 D25 3.13785 0.00000 0.00003 0.00000 0.00002 3.13788 D26 -0.00852 0.00000 0.00001 0.00000 0.00001 -0.00852 D27 -3.13584 0.00000 0.00000 0.00000 -0.00001 -3.13585 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13629 0.00000 -0.00002 0.00000 -0.00002 -3.13631 D30 0.95245 0.00000 0.00000 0.00001 0.00000 0.95246 D31 3.07462 0.00000 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0.00000 -0.00001 0.00000 -0.00001 -3.11601 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13798 0.00000 0.00001 -0.00001 0.00001 3.13798 D90 0.00040 0.00000 0.00001 0.00000 0.00001 0.00041 D91 0.00604 0.00000 0.00000 0.00000 0.00000 0.00604 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D94 0.00315 0.00000 0.00000 0.00000 0.00001 0.00315 D95 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14072 0.00000 0.00000 0.00000 0.00000 3.14073 D97 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 D98 -3.13509 0.00000 0.00001 0.00000 0.00001 -3.13509 D99 3.13843 0.00000 -0.00001 0.00000 -0.00001 3.13842 D100 0.00333 0.00000 0.00001 0.00000 0.00001 0.00334 D101 -3.10964 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02717 0.00000 0.00001 0.00000 0.00001 0.02719 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13856 0.00000 0.00000 0.00000 0.00001 3.13857 D105 -0.02218 0.00000 0.00001 0.00000 0.00001 -0.02217 D106 3.10870 0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13281 0.00000 0.00001 0.00000 0.00002 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 -0.00001 0.00239 D112 -3.13720 0.00000 0.00000 0.00000 -0.00001 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13178 0.00000 -0.00001 0.00000 -0.00002 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00872 0.00000 -0.00001 0.00000 -0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000384 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-4.164658D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.927628 6.677167 2 9 0 -2.007172 10.812289 2.835660 3 9 0 2.411872 9.469662 -0.000247 4 8 0 1.072975 8.393449 4.471040 5 7 0 1.117285 11.169561 5.084517 6 7 0 2.151578 10.906413 5.915090 7 7 0 2.699963 12.550476 4.462626 8 7 0 -0.511364 7.358186 6.486196 9 7 0 3.789810 4.282030 11.978665 10 6 0 3.071498 11.759043 5.503622 11 6 0 1.464404 12.145034 4.227311 12 6 0 -0.104911 10.396113 5.145246 13 6 0 -0.064511 9.169011 4.193343 14 6 0 -1.365198 8.319389 4.372097 15 6 0 -1.373718 7.104181 3.433480 16 6 0 -1.499358 7.859262 5.800299 17 6 0 -2.209256 7.235645 8.040489 18 6 0 -0.890931 7.007121 7.765300 19 6 0 2.997884 4.744370 11.268483 20 6 0 0.109708 6.429036 8.681386 21 6 0 -0.108366 6.398549 10.064208 22 6 0 0.832857 5.843729 10.916363 23 6 0 2.017546 5.316281 10.389647 24 6 0 2.251309 5.349012 9.010562 25 6 0 1.300625 5.902657 8.167347 26 6 0 0.062362 9.652413 2.751274 27 6 0 1.187884 9.325558 1.997022 28 6 0 1.313120 9.799826 0.701465 29 6 0 0.352755 10.600401 0.105760 30 6 0 -0.775783 10.932646 0.846847 31 6 0 -0.899406 10.457759 2.141262 32 1 0 4.042473 11.816333 5.974927 33 1 0 0.795158 12.524381 3.468604 34 1 0 0.904873 7.946722 5.320366 35 1 0 -2.219821 8.956956 4.135785 36 1 0 -2.757767 7.022014 8.945707 37 1 0 -1.011541 6.825691 10.485808 38 1 0 0.658286 5.825596 11.985920 39 1 0 3.170037 4.940523 8.605483 40 1 0 1.475445 5.924322 7.098193 41 1 0 1.961238 8.705577 2.430014 42 1 0 0.485240 10.953977 -0.909459 43 1 0 -1.559145 11.555906 0.432579 44 1 0 -0.946183 11.045192 4.900569 45 1 0 -0.210410 10.061399 6.177538 46 1 0 -0.494497 6.482329 3.614592 47 1 0 -2.270286 6.502765 3.599897 48 1 0 -1.365021 7.426594 2.389908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904092 0.000000 3 F 8.727962 5.419683 0.000000 4 O 4.649231 4.244121 4.789915 0.000000 5 N 5.471773 3.866166 5.515473 2.843434 0.000000 6 N 5.993296 5.175611 6.092883 3.092515 1.352353 7 N 7.660524 5.274982 5.430621 4.464083 2.190558 8 N 2.553187 5.243537 7.421427 2.764553 4.375360 9 N 9.348874 12.642936 13.126484 8.980501 10.104937 10 C 7.268693 5.814400 5.997411 4.048152 2.083767 11 C 6.607261 3.970484 5.091911 3.779816 1.344188 12 C 4.096425 3.020925 5.802466 2.419222 1.447644 13 C 4.035577 2.884025 4.879453 1.404452 2.488581 14 C 2.848903 2.997885 5.891245 2.441303 3.846263 15 C 3.717705 3.809031 5.631756 2.953820 5.045625 16 C 1.733276 4.215131 7.178958 2.944348 4.279865 17 C 1.718018 6.318502 9.539345 4.985431 5.939642 18 C 2.539616 6.326662 8.790696 4.078110 5.342793 19 C 8.191631 11.531814 12.233400 7.951496 9.113790 20 C 3.986083 7.607010 9.482411 4.744873 6.035334 21 C 4.704326 8.679774 10.820194 6.054645 7.004434 22 C 6.078638 9.902026 11.610902 6.935482 7.902899 23 C 6.760638 10.171881 11.196247 6.737290 7.950833 24 C 6.292514 9.279627 9.909602 5.591451 7.111865 25 C 4.975491 7.966988 8.981535 4.463020 6.105549 26 C 5.265184 2.373900 3.622770 2.358798 2.976345 27 C 6.429381 3.622439 2.346912 2.646279 3.596937 28 C 7.599735 4.074826 1.344866 4.030541 4.596267 29 C 7.843503 3.614762 2.351547 4.944191 5.069169 30 C 6.923755 2.342259 3.608190 4.795853 4.647331 31 C 5.599886 1.354631 4.065336 3.685041 3.638194 32 H 8.069181 6.889217 6.623324 4.774487 3.125359 33 H 6.765679 3.344388 4.896734 4.259889 2.133185 34 H 4.127218 4.781762 5.735792 0.974258 3.238430 35 H 2.848823 2.275480 6.230747 3.357446 4.114851 36 H 2.453914 7.229263 10.618203 6.047980 6.864908 37 H 4.432358 8.683836 11.343178 6.555952 7.250865 38 H 6.777357 10.756348 12.649999 7.952311 8.740595 39 H 7.114985 9.724813 9.754307 5.780483 7.443917 40 H 4.914939 7.361388 7.989629 3.627740 5.629893 41 H 6.571683 4.511215 2.587096 2.247715 3.718852 42 H 8.877678 4.500901 2.596492 5.987613 6.031063 43 H 7.363080 2.555091 4.506521 5.765272 5.380806 44 H 4.130928 2.333194 6.146286 3.360541 2.075381 45 H 3.541874 3.867859 6.737324 2.709478 2.045847 46 H 4.208359 4.652255 5.517083 2.615884 5.169977 47 H 3.467275 4.384664 6.609547 3.938397 5.954722 48 H 4.613202 3.474764 4.914457 3.348096 5.237611 6 7 8 9 10 6 N 0.000000 7 N 2.261266 0.000000 8 N 4.472956 6.431744 0.000000 9 N 9.128702 11.227013 7.624307 0.000000 10 C 1.320052 1.359441 5.759330 9.917050 0.000000 11 C 2.203404 1.321500 5.649791 11.283521 2.088231 12 C 2.438197 3.602023 3.345497 9.962253 3.474994 13 C 3.300611 4.375973 2.955662 9.967428 4.273131 14 C 4.630468 5.868204 2.474340 10.036646 5.726764 15 C 5.748310 6.878674 3.182334 10.375295 6.761151 16 C 4.756852 6.436704 1.302944 8.885049 6.015732 17 C 6.083480 8.071491 2.305143 7.760275 7.401566 18 C 5.280588 7.384508 1.379647 6.862063 6.587624 19 C 8.206450 10.360683 6.482062 1.159855 9.079905 20 C 5.645221 7.872699 2.463313 5.387470 6.875998 21 C 6.530189 8.781267 3.726323 4.831208 7.723042 22 C 7.237577 9.493011 4.871026 3.508698 8.324675 23 C 7.161647 9.377038 5.079536 2.595299 8.154338 24 C 6.362122 8.529133 4.247537 3.509284 7.352539 25 C 5.552868 7.737997 2.868473 4.832041 6.672980 26 C 3.993379 4.276030 4.420666 11.308388 4.590012 27 C 4.333482 4.331938 5.187550 11.482177 4.665414 28 C 5.395315 4.861660 6.538613 12.796691 5.476416 29 C 6.089148 5.319254 7.208927 13.881680 6.153936 30 C 5.852967 5.269919 6.681986 13.747462 6.096725 31 C 4.873558 4.766933 5.351297 12.526088 5.363476 32 H 2.099290 2.151361 6.393270 9.637138 1.080835 33 H 3.231562 2.148730 6.123923 12.219879 3.147819 34 H 3.266150 5.015238 1.926464 8.129316 4.388807 35 H 5.106412 6.101188 3.316523 10.930753 6.141720 36 H 6.955204 8.969321 3.347915 7.718622 8.262428 37 H 6.895583 9.100942 4.065787 5.634874 8.113651 38 H 8.056028 10.295262 5.827854 3.491288 9.113153 39 H 6.623241 8.677305 4.887657 3.492290 7.491560 40 H 5.165086 7.235439 2.525454 5.645566 6.255717 41 H 4.126217 4.411403 4.937797 10.681208 4.472515 42 H 7.025199 6.026036 8.283638 14.884181 6.961643 43 H 6.652010 5.947306 7.440764 14.657172 6.870196 44 H 3.262611 3.968886 4.036990 10.875175 4.124926 45 H 2.522283 4.196034 2.737372 9.113504 3.755939 46 H 5.645043 6.909858 3.002252 9.651648 6.642925 47 H 6.656208 7.875435 3.486584 10.576397 7.732223 48 H 6.074744 6.861081 4.184852 11.331586 6.938878 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345961 1.553555 0.000000 14 C 4.760585 2.549287 1.563840 0.000000 15 C 5.839118 3.921331 2.560261 1.535515 0.000000 16 C 5.442979 2.968028 2.521216 1.506479 2.487522 17 C 7.220679 4.774857 4.810236 3.917147 4.684010 18 C 6.668067 4.355201 4.256244 3.668897 4.359722 19 C 10.329545 8.891770 8.888943 8.909399 9.277224 20 C 7.372016 5.318651 5.261211 4.931405 5.495170 21 C 8.340568 6.338511 6.491875 6.137540 6.787164 22 C 9.211336 7.410088 7.553923 7.334014 7.902610 23 C 9.214782 7.603502 7.587665 7.528116 7.942639 24 C 8.347732 6.779798 6.569704 6.589205 6.879338 25 C 7.383629 5.594620 5.322158 5.229831 5.568237 26 C 3.218318 2.512404 1.526218 2.538099 3.003534 27 C 3.605565 3.567733 2.533146 3.629267 3.682354 28 C 4.237272 4.702506 3.806443 4.778976 4.685030 29 C 4.539696 5.064348 4.351015 5.133810 5.126206 30 C 4.232713 4.383397 3.849072 4.427629 4.658899 31 C 3.575765 3.107884 2.562998 3.125093 3.625091 32 H 3.131876 4.461635 5.200930 6.636308 7.615672 33 H 1.080477 2.854956 3.538755 4.813043 5.838135 34 H 4.374204 2.655155 1.924545 2.488236 3.076068 35 H 4.872960 2.750097 2.166481 1.092115 2.154507 36 H 8.144650 5.732861 5.869257 4.953821 5.683924 37 H 8.578724 6.487796 6.781086 6.303465 7.067111 38 H 10.038981 8.262379 8.510294 8.263401 8.883020 39 H 8.601311 7.243065 6.914433 7.064464 7.216422 40 H 6.851229 5.129175 4.619266 4.608384 4.789564 41 H 3.912414 3.807804 2.725392 3.871176 3.833190 42 H 5.363188 6.108924 5.433869 6.185467 6.094077 43 H 4.887628 5.066473 4.698356 5.102201 5.371931 44 H 2.733836 1.090371 2.190335 2.807998 4.226902 45 H 3.309067 1.090316 2.180521 2.761838 4.198604 46 H 6.023200 4.220472 2.781743 2.169498 1.092031 47 H 6.795348 4.715412 3.510909 2.171543 1.092350 48 H 5.800463 4.242383 2.824840 2.173973 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.226557 1.365992 0.000000 19 C 7.734906 6.613675 5.702211 0.000000 20 C 3.596568 2.537511 1.474678 4.227615 0.000000 21 C 4.716934 3.034783 2.503547 3.719593 1.400244 22 C 5.972915 4.411636 3.775463 2.453552 2.420878 23 C 6.316445 5.202726 4.266775 1.435444 2.792172 24 C 5.538470 4.939338 3.764794 2.453808 2.421004 25 C 4.155854 3.756623 2.486845 3.720130 1.399855 26 C 3.866641 6.243142 5.748634 10.259095 6.749714 27 C 4.882234 7.240980 6.555124 10.498732 7.364307 28 C 6.137909 8.534837 7.909160 11.834607 8.745831 29 C 6.585738 8.991408 8.551431 12.880070 9.539430 30 C 5.874175 8.214082 7.955375 12.694322 9.080011 31 C 4.527767 6.848256 6.598240 11.451543 7.747395 32 H 6.811813 8.020809 7.118457 8.895255 7.198231 33 H 5.697801 7.609163 7.193375 11.234709 8.049606 34 H 2.453225 4.195534 3.175762 7.072189 3.772547 35 H 2.120048 4.267287 4.329109 9.790082 5.699085 36 H 3.489723 1.079778 2.208769 6.611390 2.940052 37 H 4.822886 2.753573 2.729217 4.584753 2.161128 38 H 6.859529 5.077150 4.648624 2.675348 3.403678 39 H 6.179915 5.875678 4.633378 2.675759 3.403975 40 H 3.778621 4.022998 2.686489 4.593629 2.150924 41 H 4.904161 7.143610 6.283701 9.740859 6.905828 42 H 7.650931 10.059219 9.629277 13.898737 10.611335 43 H 6.517758 8.773118 8.654869 13.586035 9.854577 44 H 3.356436 5.095792 4.951338 9.788071 6.059569 45 H 2.579362 3.930758 3.508947 8.030048 4.423324 46 H 2.771823 4.805876 4.202492 8.590650 5.102970 47 H 2.697439 4.501077 4.416738 9.468515 5.611714 48 H 3.440351 5.716491 5.412538 10.249799 6.538551 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414384 2.789152 2.407578 1.386122 0.000000 26 C 8.005985 9.042589 8.998307 7.905027 6.702821 27 C 8.679121 9.581430 9.338029 8.132252 7.057043 28 C 10.062319 10.964738 10.698563 9.472647 8.421844 29 C 10.818452 11.820557 11.681258 10.510809 9.378509 30 C 10.293844 11.396488 11.419775 10.343428 9.121511 31 C 8.937338 10.064412 10.147869 9.122148 7.867832 32 H 7.956385 8.389959 8.114231 7.365432 6.877208 33 H 9.046777 10.005081 10.067361 9.182570 8.135165 34 H 5.091909 5.978540 5.818493 4.709409 3.527055 35 H 6.793371 8.061468 8.385737 7.534701 6.162449 36 H 2.942632 4.261975 5.272391 5.281476 4.281280 37 H 1.084400 2.133409 3.385695 3.873386 3.401965 38 H 2.146859 1.083862 2.157563 3.408461 3.872989 39 H 3.873195 3.408571 2.157005 1.083981 2.147642 40 H 3.395673 3.872704 3.390760 2.142453 1.083569 41 H 8.239330 9.026712 8.651373 7.392854 6.419483 42 H 11.896457 12.887418 12.720117 11.530025 10.419650 43 H 11.021406 12.176221 12.282867 11.252861 9.998207 44 H 6.996885 8.149231 8.469597 7.717672 6.493508 45 H 5.341638 6.429122 6.724715 6.024341 4.851567 46 H 6.461707 7.448861 7.319248 6.159574 4.928088 47 H 6.817043 7.974616 8.117509 7.145016 5.828647 48 H 7.844167 8.946316 8.938177 7.824785 6.542695 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825200 2.428897 1.384950 0.000000 30 C 2.443015 2.785969 2.380743 1.390394 0.000000 31 C 1.394881 2.378963 2.720508 2.394060 1.384309 32 H 5.560196 5.493302 6.270970 7.038440 7.091805 33 H 3.049549 3.542916 3.917721 3.899505 3.446025 34 H 3.196786 3.609140 4.993486 5.876986 5.634955 35 H 2.758422 4.040127 4.998666 5.055706 4.099477 36 H 7.296789 8.316170 9.604993 10.031195 9.209388 37 H 8.304616 9.118458 10.487273 11.129022 10.480087 38 H 10.013908 10.597560 11.981746 12.807432 12.337644 39 H 8.132117 8.174914 9.462265 10.593234 10.567472 40 H 5.898404 6.137836 7.480909 8.486476 8.320496 41 H 2.146028 1.081634 2.146000 3.402900 3.867497 42 H 3.908179 3.404864 2.147680 1.083161 2.162232 43 H 3.410119 3.868863 3.377281 2.162212 1.083387 44 H 2.752538 3.992739 4.928272 4.987512 4.058863 45 H 3.461352 4.469161 5.690073 6.121615 5.430928 46 H 3.332393 3.678435 4.770699 5.476154 5.248319 47 H 4.010198 4.743027 5.666773 5.989988 5.425556 48 H 2.668760 3.205892 3.956704 4.270965 3.875647 31 32 33 34 35 31 C 0.000000 32 H 6.400381 0.000000 33 H 2.984009 4.162697 0.000000 34 H 4.434797 5.024626 4.939232 0.000000 35 H 2.823832 7.125645 4.718236 3.491063 0.000000 36 H 7.845911 8.834834 8.538031 5.235754 5.212363 37 H 9.101425 8.414132 9.218480 5.622379 6.806249 38 H 10.990933 9.136394 10.836841 6.999256 8.928243 39 H 9.422654 7.413349 9.462689 4.996018 8.072206 40 H 7.124825 6.524350 7.562901 2.752512 5.623853 41 H 3.367016 5.155070 4.125733 3.169527 4.522621 42 H 3.386795 7.796945 4.661508 6.930397 6.062998 43 H 2.135599 7.884388 3.962087 6.556528 4.572174 44 H 2.821532 5.160968 2.696441 3.633614 2.562768 45 H 4.113798 4.605199 3.796810 2.539775 3.070225 46 H 4.258954 7.389646 6.179879 2.648084 3.061399 47 H 4.432708 8.586367 6.758257 3.889301 2.512523 48 H 3.076781 7.833464 5.640691 3.743066 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336613 0.000000 38 H 4.726916 2.457407 0.000000 39 H 6.291838 4.957325 4.303441 0.000000 40 H 4.747455 4.298081 4.956549 2.472130 0.000000 41 H 8.219346 8.790177 10.065154 7.333025 5.455572 42 H 11.095122 12.212093 13.878799 11.571685 9.507914 43 H 9.719373 11.123948 13.085608 11.529303 9.238716 44 H 5.985894 7.000239 8.945428 8.242368 6.075947 45 H 4.836285 5.447276 7.241130 6.598918 4.561263 46 H 5.816737 6.899191 8.475809 6.380828 4.040732 47 H 5.393045 7.007459 8.908449 7.556031 5.157826 48 H 6.714308 8.125862 9.936821 8.085832 5.700265 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950476 2.518510 0.000000 44 H 4.475549 5.984457 4.538666 0.000000 45 H 4.538529 7.176779 6.087461 1.771964 0.000000 46 H 3.518052 6.436036 6.082751 4.762087 4.411251 47 H 4.911904 6.909450 6.005985 4.906998 4.852957 48 H 3.563903 5.172207 4.573843 4.424149 4.756203 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774627 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319157 0.0729739 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4788406042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4363844891 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000083 0.000039 -0.000036 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3661 3659. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 3634 726. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000431 0.000002038 0.000000688 2 9 0.000000358 0.000001770 0.000001135 3 9 -0.000002067 -0.000000390 -0.000000468 4 8 -0.000000711 -0.000000412 -0.000000196 5 7 0.000001382 -0.000000417 0.000001281 6 7 0.000002001 -0.000001997 0.000000250 7 7 0.000001563 -0.000001132 -0.000000251 8 7 -0.000001339 0.000000834 -0.000000014 9 7 -0.000000708 -0.000003031 -0.000002442 10 6 0.000000790 -0.000001622 -0.000001704 11 6 0.000003581 -0.000000349 -0.000000200 12 6 0.000001384 0.000000666 0.000000260 13 6 -0.000000045 0.000000518 0.000001053 14 6 -0.000000178 0.000001448 0.000001160 15 6 -0.000002068 0.000001425 0.000000359 16 6 -0.000000177 0.000001426 0.000000731 17 6 0.000000319 0.000001452 0.000000722 18 6 -0.000000159 -0.000000176 0.000000535 19 6 0.000000351 -0.000002429 -0.000001261 20 6 -0.000000124 -0.000000055 0.000000067 21 6 0.000000765 -0.000001113 0.000000785 22 6 -0.000000188 -0.000000529 -0.000001191 23 6 0.000000290 -0.000001944 -0.000001214 24 6 -0.000001253 -0.000001479 -0.000001346 25 6 0.000000932 -0.000001512 -0.000000866 26 6 0.000000036 0.000000103 0.000000205 27 6 -0.000000850 -0.000000437 0.000000093 28 6 -0.000000361 -0.000000124 -0.000000408 29 6 -0.000000906 0.000000852 -0.000000117 30 6 -0.000000243 0.000001262 0.000001210 31 6 -0.000000312 0.000001541 0.000000654 32 1 0.000002114 -0.000002435 -0.000001142 33 1 0.000001768 0.000000234 0.000000121 34 1 -0.000000212 0.000000056 -0.000001486 35 1 -0.000000645 0.000001641 0.000001122 36 1 0.000000620 0.000001523 0.000000898 37 1 0.000000990 0.000000231 0.000000505 38 1 0.000000752 -0.000001131 -0.000000249 39 1 -0.000000747 -0.000002336 -0.000001774 40 1 -0.000000861 -0.000001047 -0.000000627 41 1 -0.000001100 -0.000000460 -0.000000472 42 1 -0.000000971 0.000000796 0.000000296 43 1 -0.000000221 0.000001935 0.000001216 44 1 0.000001083 0.000000856 0.000000963 45 1 0.000001408 0.000000086 0.000000372 46 1 -0.000001950 0.000000908 0.000000082 47 1 -0.000001821 0.000001792 0.000000597 48 1 -0.000001840 0.000001168 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003581 RMS 0.000001154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001344 RMS 0.000000307 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 DE= -4.64D-10 DEPred=-4.16D-10 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.84D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00277 0.00367 0.00563 0.00630 Eigenvalues --- 0.00754 0.00997 0.01122 0.01518 0.01571 Eigenvalues --- 0.01809 0.01840 0.01904 0.01957 0.02022 Eigenvalues --- 0.02040 0.02153 0.02166 0.02175 0.02200 Eigenvalues --- 0.02215 0.02222 0.02234 0.02247 0.02262 Eigenvalues --- 0.02282 0.02315 0.02338 0.02410 0.02499 Eigenvalues --- 0.02685 0.03212 0.03325 0.04276 0.04372 Eigenvalues --- 0.04785 0.05056 0.05247 0.05559 0.05596 Eigenvalues --- 0.06014 0.06102 0.06353 0.06671 0.07229 Eigenvalues --- 0.07773 0.08428 0.08555 0.09330 0.12482 Eigenvalues --- 0.12682 0.14189 0.14919 0.15401 0.15600 Eigenvalues --- 0.15831 0.15937 0.15973 0.15988 0.16008 Eigenvalues --- 0.16010 0.16040 0.16089 0.16307 0.17290 Eigenvalues --- 0.18794 0.19652 0.20258 0.21179 0.21977 Eigenvalues --- 0.22231 0.22522 0.22924 0.23225 0.23596 Eigenvalues --- 0.23934 0.24422 0.24538 0.24745 0.24949 Eigenvalues --- 0.25019 0.25564 0.25687 0.26333 0.26588 Eigenvalues --- 0.27486 0.29405 0.29748 0.30118 0.31242 Eigenvalues --- 0.32254 0.32803 0.33231 0.34458 0.34552 Eigenvalues --- 0.34739 0.34769 0.34902 0.35044 0.35455 Eigenvalues --- 0.35494 0.35514 0.35556 0.35579 0.35672 Eigenvalues --- 0.35911 0.36006 0.36225 0.36247 0.37489 Eigenvalues --- 0.38772 0.39117 0.41007 0.42372 0.42693 Eigenvalues --- 0.43650 0.43898 0.44742 0.45528 0.45876 Eigenvalues --- 0.46246 0.46983 0.47206 0.47685 0.48058 Eigenvalues --- 0.48374 0.48790 0.50256 0.51783 0.52146 Eigenvalues --- 0.52632 0.53631 0.54447 0.55955 0.59885 Eigenvalues --- 0.62833 0.70077 1.26610 Eigenvalue 1 is 5.06D-08 Eigenvector: D65 D63 D67 D13 D75 1 0.32723 0.30682 0.29861 -0.24200 -0.17506 D16 D73 D27 D2 D76 1 -0.17477 -0.17313 0.16527 -0.16007 -0.15614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-4.42505820D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.09288 0.06046 0.37925 0.30847 0.15895 Iteration 1 RMS(Cart)= 0.00003147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24658 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00001 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86963 0.00000 -0.00001 0.00000 0.00000 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90808 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92284 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92876 0.00000 0.00000 0.00000 0.00001 1.92877 A36 1.89868 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 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Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-7.968603D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992915 7.927591 6.677146 2 9 0 -2.007174 10.812311 2.835685 3 9 0 2.411836 9.469674 -0.000269 4 8 0 1.072973 8.393444 4.471019 5 7 0 1.117304 11.169543 5.084527 6 7 0 2.151599 10.906377 5.915093 7 7 0 2.700002 12.550430 4.462621 8 7 0 -0.511366 7.358190 6.486191 9 7 0 3.789798 4.282072 11.978701 10 6 0 3.071529 11.758991 5.503615 11 6 0 1.464437 12.145007 4.227314 12 6 0 -0.104898 10.396105 5.145256 13 6 0 -0.064513 9.169011 4.193341 14 6 0 -1.365199 8.319390 4.372091 15 6 0 -1.373713 7.104183 3.433469 16 6 0 -1.499362 7.859256 5.800290 17 6 0 -2.209267 7.235610 8.040469 18 6 0 -0.890936 7.007108 7.765290 19 6 0 2.997880 4.744412 11.268511 20 6 0 0.109707 6.429038 8.681384 21 6 0 -0.108386 6.398534 10.064204 22 6 0 0.832837 5.843731 10.916367 23 6 0 2.017546 5.316314 10.389664 24 6 0 2.251328 5.349061 9.010584 25 6 0 1.300646 5.902691 8.167358 26 6 0 0.062352 9.652423 2.751273 27 6 0 1.187867 9.325565 1.997011 28 6 0 1.313094 9.799839 0.701455 29 6 0 0.352726 10.600422 0.105761 30 6 0 -0.775803 10.932670 0.846862 31 6 0 -0.899417 10.457777 2.141275 32 1 0 4.042509 11.816265 5.974912 33 1 0 0.795195 12.524363 3.468607 34 1 0 0.904875 7.946709 5.320340 35 1 0 -2.219826 8.956953 4.135781 36 1 0 -2.757782 7.021967 8.945682 37 1 0 -1.011576 6.825654 10.485796 38 1 0 0.658249 5.825587 11.985922 39 1 0 3.170072 4.940594 8.605515 40 1 0 1.475484 5.924368 7.098208 41 1 0 1.961222 8.705582 2.429995 42 1 0 0.485203 10.954002 -0.909458 43 1 0 -1.559166 11.555935 0.432603 44 1 0 -0.946170 11.045190 4.900595 45 1 0 -0.210389 10.061377 6.177544 46 1 0 -0.494485 6.482340 3.614582 47 1 0 -2.270274 6.502757 3.599885 48 1 0 -1.365017 7.426593 2.389895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904092 0.000000 3 F 8.727957 5.419683 0.000000 4 O 4.649243 4.244119 4.789911 0.000000 5 N 5.471800 3.866170 5.515481 2.843429 0.000000 6 N 5.993322 5.175615 6.092893 3.092509 1.352354 7 N 7.660552 5.274987 5.430607 4.464059 2.190559 8 N 2.553187 5.243528 7.421431 2.764561 4.375345 9 N 9.348876 12.642929 13.126527 8.980523 10.104905 10 C 7.268720 5.814403 5.997409 4.048134 2.083766 11 C 6.607289 3.970491 5.091899 3.779797 1.344190 12 C 4.096449 3.020927 5.802470 2.419221 1.447644 13 C 4.035586 2.884024 4.879453 1.404452 2.488580 14 C 2.848902 2.997887 5.891238 2.441302 3.846266 15 C 3.717695 3.809046 5.631739 2.953807 5.045623 16 C 1.733276 4.215126 7.178956 2.944355 4.279867 17 C 1.718020 6.318498 9.539346 4.985444 5.939655 18 C 2.539618 6.326655 8.790702 4.078123 5.342788 19 C 8.191635 11.531804 12.233436 7.951515 9.113755 20 C 3.986087 7.607001 9.482424 4.744886 6.035314 21 C 4.704326 8.679765 10.820215 6.054667 7.004429 22 C 6.078638 9.902013 11.610928 6.935503 7.902882 23 C 6.760641 10.171871 11.196275 6.737307 7.950799 24 C 6.292522 9.279618 9.909626 5.591461 7.111817 25 C 4.975501 7.966980 8.981550 4.463026 6.105505 26 C 5.265186 2.373900 3.622769 2.358794 2.976349 27 C 6.429380 3.622440 2.346912 2.646274 3.596942 28 C 7.599731 4.074827 1.344865 4.030537 4.596276 29 C 7.843497 3.614763 2.351546 4.944187 5.069181 30 C 6.923749 2.342259 3.608190 4.795848 4.647341 31 C 5.599884 1.354631 4.065336 3.685038 3.638202 32 H 8.069208 6.889219 6.623320 4.774468 3.125357 33 H 6.765709 3.344397 4.896709 4.259870 2.133188 34 H 4.127233 4.781758 5.735785 0.974256 3.238425 35 H 2.848823 2.275483 6.230737 3.357448 4.114865 36 H 2.453914 7.229258 10.618204 6.047994 6.864924 37 H 4.432356 8.683827 11.343199 6.555978 7.250876 38 H 6.777354 10.756335 12.650029 7.952336 8.740587 39 H 7.114995 9.724807 9.754332 5.780488 7.443857 40 H 4.914955 7.361385 7.989638 3.627736 5.629837 41 H 6.571684 4.511214 2.587097 2.247709 3.718850 42 H 8.877670 4.500901 2.596492 5.987609 6.031075 43 H 7.363072 2.555090 4.506520 5.765268 5.380817 44 H 4.130947 2.333199 6.146294 3.360541 2.075385 45 H 3.541906 3.867863 6.737325 2.709473 2.045846 46 H 4.208349 4.652263 5.517066 2.615861 5.169959 47 H 3.467260 4.384686 6.609528 3.938384 5.954724 48 H 4.613196 3.474792 4.914437 3.348086 5.237618 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472937 6.431724 0.000000 9 N 9.128661 11.226970 7.624315 0.000000 10 C 1.320052 1.359439 5.759309 9.917004 0.000000 11 C 2.203405 1.321498 5.649774 11.283486 2.088229 12 C 2.438197 3.602023 3.345482 9.962230 3.474992 13 C 3.300609 4.375962 2.955658 9.967433 4.273122 14 C 4.630467 5.868198 2.474339 10.036655 5.726758 15 C 5.748300 6.878656 3.182338 10.375314 6.761133 16 C 4.756852 6.436702 1.302944 8.885056 6.015729 17 C 6.083495 8.071507 2.305141 7.760273 7.401582 18 C 5.280582 7.384502 1.379647 6.862064 6.587617 19 C 8.206405 10.360636 6.482070 1.159855 9.079855 20 C 5.645197 7.872675 2.463317 5.387470 6.875973 21 C 6.530184 8.781264 3.726327 4.831206 7.723039 22 C 7.237559 9.492994 4.871029 3.508697 8.324658 23 C 7.161604 9.376994 5.079543 2.595298 8.154290 24 C 6.362057 8.529067 4.247545 3.509284 7.352467 25 C 5.552809 7.737939 2.868482 4.832041 6.672915 26 C 3.993383 4.276021 4.420664 11.308402 4.590007 27 C 4.333487 4.331921 5.187552 11.482204 4.665406 28 C 5.395325 4.861649 6.538615 12.796722 5.476414 29 C 6.089161 5.319254 7.208926 13.881704 6.153942 30 C 5.852977 5.269923 6.681981 13.747473 6.096731 31 C 4.873565 4.766934 5.351291 12.526094 5.363478 32 H 2.099290 2.151359 6.393248 9.637085 1.080834 33 H 3.231563 2.148728 6.123909 12.219849 3.147817 34 H 3.266142 5.015218 1.926474 8.129337 4.388790 35 H 5.106423 6.101197 3.316520 10.930759 6.141729 36 H 6.955223 8.969344 3.347913 7.718616 8.262450 37 H 6.895600 9.100961 4.065789 5.634871 8.113673 38 H 8.056022 10.295257 5.827857 3.491287 9.113151 39 H 6.623158 8.677219 4.887667 3.492291 7.491464 40 H 5.165008 7.235361 2.525467 5.645565 6.255631 41 H 4.126215 4.411374 4.937802 10.681241 4.472497 42 H 7.025214 6.026039 8.283636 14.884207 6.961652 43 H 6.652021 5.947317 7.440757 14.657178 6.870206 44 H 3.262614 3.968896 4.036972 10.875144 4.124931 45 H 2.522279 4.196036 2.737347 9.113467 3.755936 46 H 5.645017 6.909821 3.002256 9.651671 6.642887 47 H 6.656200 7.875423 3.486586 10.576411 7.732208 48 H 6.074743 6.861070 4.184859 11.331608 6.938867 11 12 13 14 15 11 C 0.000000 12 C 2.522715 0.000000 13 C 3.345952 1.553555 0.000000 14 C 4.760583 2.549292 1.563839 0.000000 15 C 5.839109 3.921334 2.560259 1.535517 0.000000 16 C 5.442979 2.968030 2.521218 1.506478 2.487523 17 C 7.220695 4.774867 4.810240 3.917146 4.684003 18 C 6.668063 4.355196 4.256245 3.668898 4.359722 19 C 10.329507 8.891744 8.888946 8.909407 9.277243 20 C 7.371997 5.318635 5.261211 4.931408 5.495177 21 C 8.340564 6.338504 6.491880 6.137542 6.787168 22 C 9.211321 7.410073 7.553927 7.334016 7.902618 23 C 9.214746 7.603477 7.587666 7.528122 7.942655 24 C 8.347680 6.779765 6.569701 6.589214 6.879360 25 C 7.383582 5.594589 5.322154 5.229839 5.568257 26 C 3.218310 2.512408 1.526218 2.538096 3.003531 27 C 3.605551 3.567737 2.533145 3.629261 3.682341 28 C 4.237263 4.702510 3.806443 4.778970 4.685018 29 C 4.539696 5.064353 4.351015 5.133804 5.126199 30 C 4.232718 4.383402 3.849071 4.427625 4.658899 31 C 3.575767 3.107888 2.562997 3.125091 3.625095 32 H 3.131873 4.461633 5.200921 6.636300 7.615649 33 H 1.080477 2.854961 3.538746 4.813043 5.838129 34 H 4.374189 2.655153 1.924542 2.488233 3.076052 35 H 4.872973 2.750113 2.166485 1.092116 2.154508 36 H 8.144671 5.732873 5.869262 4.953819 5.683916 37 H 8.578738 6.487800 6.781095 6.303466 7.067110 38 H 10.038975 8.262369 8.510300 8.263403 8.883026 39 H 8.601244 7.243026 6.914429 7.064476 7.216450 40 H 6.851168 5.129139 4.619259 4.608397 4.789593 41 H 3.912391 3.807803 2.725391 3.871170 3.833174 42 H 5.363191 6.108930 5.433869 6.185461 6.094069 43 H 4.887639 5.066478 4.698355 5.102197 5.371935 44 H 2.733849 1.090371 2.190337 2.808004 4.226913 45 H 3.309071 1.090316 2.180518 2.761841 4.198603 46 H 6.023174 4.220462 2.781734 2.169497 1.092031 47 H 6.795345 4.715419 3.510909 2.171547 1.092350 48 H 5.800462 4.242396 2.824846 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734913 6.613675 5.702213 0.000000 20 C 3.596572 2.537513 1.474679 4.227615 0.000000 21 C 4.716936 3.034782 2.503548 3.719592 1.400245 22 C 5.972917 4.411634 3.775463 2.453552 2.420878 23 C 6.316451 5.202726 4.266777 1.435444 2.792172 24 C 5.538478 4.939342 3.764797 2.453808 2.421005 25 C 4.155864 3.756629 2.486851 3.720129 1.399857 26 C 3.866640 6.243143 5.748636 10.259105 6.749716 27 C 4.882232 7.240982 6.555128 10.498753 7.364315 28 C 6.137907 8.534837 7.909163 11.834633 8.745840 29 C 6.585733 8.991405 8.551432 12.880088 9.539434 30 C 5.874169 8.214077 7.955372 12.694329 9.080009 31 C 4.527763 6.848253 6.598237 11.451546 7.747393 32 H 6.811810 8.020825 7.118450 8.895198 7.198204 33 H 5.697804 7.609180 7.193374 11.234677 8.049592 34 H 2.453234 4.195551 3.175778 7.072207 3.772564 35 H 2.120047 4.267286 4.329109 9.790087 5.699087 36 H 3.489722 1.079778 2.208769 6.611387 2.940053 37 H 4.822886 2.753571 2.729218 4.584751 2.161130 38 H 6.859529 5.077146 4.648624 2.675348 3.403678 39 H 6.179926 5.875684 4.633383 2.675759 3.403976 40 H 3.778636 4.023009 2.686497 4.593628 2.150927 41 H 4.904162 7.143614 6.283708 9.740888 6.905840 42 H 7.650926 10.059215 9.629277 13.898758 10.611340 43 H 6.517751 8.773110 8.654863 13.586037 9.854572 44 H 3.356434 5.095795 4.951327 9.788038 6.059546 45 H 2.579362 3.930772 3.508938 8.030009 4.423298 46 H 2.771822 4.805869 4.202491 8.590672 5.102977 47 H 2.697439 4.501065 4.416734 9.468529 5.611718 48 H 3.440355 5.716487 5.412541 10.249819 6.538560 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407636 1.399686 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414386 2.789153 2.407577 1.386121 0.000000 26 C 8.005992 9.042596 8.998313 7.905031 6.702823 27 C 8.679135 9.581447 9.338045 8.132265 7.057051 28 C 10.062334 10.964756 10.698582 9.472663 8.421854 29 C 10.818460 11.820567 11.681271 10.510821 9.378516 30 C 10.293845 11.396489 11.419778 10.343431 9.121513 31 C 8.937337 10.064411 10.147869 9.122148 7.867831 32 H 7.956385 8.389943 8.114178 7.365349 6.877135 33 H 9.046775 10.005068 10.067331 9.182527 8.135126 34 H 5.091934 5.978564 5.818511 4.709418 3.527061 35 H 6.793371 8.061467 8.385740 7.534707 6.162455 36 H 2.942628 4.261969 5.272389 5.281478 4.281285 37 H 1.084400 2.133406 3.385694 3.873386 3.401968 38 H 2.146858 1.083863 2.157564 3.408462 3.872990 39 H 3.873197 3.408572 2.157005 1.083982 2.147642 40 H 3.395676 3.872704 3.390759 2.142451 1.083569 41 H 8.239351 9.026736 8.651396 7.392871 6.419493 42 H 11.896465 12.887430 12.720132 11.530038 10.419658 43 H 11.021401 12.176217 12.282866 11.252862 9.998206 44 H 6.996868 8.149206 8.469564 7.717635 6.493475 45 H 5.341625 6.429098 6.724677 6.024292 4.851521 46 H 6.461712 7.448871 7.319266 6.159598 4.928110 47 H 6.817040 7.974617 8.117521 7.145037 5.828667 48 H 7.844173 8.946326 8.938195 7.824808 6.542715 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443014 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384308 32 H 5.560190 5.493293 6.270967 7.038444 7.091810 33 H 3.049536 3.542894 3.917701 3.899495 3.446023 34 H 3.196781 3.609133 4.993479 5.876980 5.634949 35 H 2.758419 4.040121 4.998657 5.055697 4.099469 36 H 7.296790 8.316172 9.604992 10.031191 9.209382 37 H 8.304624 9.118474 10.487288 11.129030 10.480087 38 H 10.013916 10.597579 11.981766 12.807444 12.337645 39 H 8.132121 8.174927 9.462283 10.593247 10.567478 40 H 5.898404 6.137839 7.480916 8.486482 8.320499 41 H 2.146027 1.081634 2.146001 3.402902 3.867498 42 H 3.908179 3.404865 2.147681 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752545 3.992746 4.928281 4.987523 4.058872 45 H 3.461353 4.469160 5.690075 6.121618 5.430931 46 H 3.332386 3.678420 4.770687 5.476147 5.248319 47 H 4.010196 4.743014 5.666760 5.989982 5.425560 48 H 2.668763 3.205881 3.956692 4.270960 3.875655 31 32 33 34 35 31 C 0.000000 32 H 6.400382 0.000000 33 H 2.984007 4.162693 0.000000 34 H 4.434793 5.024607 4.939217 0.000000 35 H 2.823829 7.125652 4.718251 3.491064 0.000000 36 H 7.845907 8.834858 8.538053 5.235772 5.212361 37 H 9.101425 8.414158 9.218495 5.622409 6.806247 38 H 10.990932 9.136394 10.836836 6.999284 8.928242 39 H 9.422656 7.413236 9.462632 4.996020 8.072215 40 H 7.124825 6.524252 7.562852 2.752503 5.623865 41 H 3.367017 5.155050 4.125703 3.169519 4.522616 42 H 3.386795 7.796953 4.661500 6.930390 6.062987 43 H 2.135598 7.884397 3.962094 6.556522 4.572166 44 H 2.821540 5.160973 2.696460 3.633613 2.562787 45 H 4.113801 4.605196 3.796819 2.539770 3.070242 46 H 4.258956 7.389603 6.179857 2.648055 3.061398 47 H 4.432716 8.586346 6.758259 3.889284 2.512529 48 H 3.076796 7.833449 5.640692 3.743052 2.474029 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.726908 2.457403 0.000000 39 H 6.291842 4.957327 4.303443 0.000000 40 H 4.747465 4.298085 4.956550 2.472127 0.000000 41 H 8.219351 8.790198 10.065180 7.333041 5.455575 42 H 11.095116 12.212101 13.878812 11.571702 9.507922 43 H 9.719364 11.123942 13.085603 11.529306 9.238719 44 H 5.985899 7.000231 8.945406 8.242328 6.075914 45 H 4.836301 5.447278 7.241113 6.598861 4.561210 46 H 5.816729 6.899191 8.475817 6.380860 4.040763 47 H 5.393031 7.007450 8.908447 7.556060 5.157858 48 H 6.714302 8.125864 9.936829 8.085861 5.700293 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475552 5.984468 4.538675 0.000000 45 H 4.538523 7.176783 6.087466 1.771965 0.000000 46 H 3.518032 6.436030 6.082754 4.762085 4.411235 47 H 4.911887 6.909443 6.005993 4.907015 4.852960 48 H 3.563887 5.172200 4.573855 4.424172 4.756211 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319164 0.0729740 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4790881476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4366320095 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000003 -0.000007 0.000009 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3245 386. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3662 3660. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001967 0.000001575 2 9 0.000000327 0.000001670 0.000001206 3 9 -0.000001258 -0.000000612 -0.000000828 4 8 -0.000000258 -0.000000333 -0.000000563 5 7 0.000001290 -0.000000097 -0.000000385 6 7 0.000001710 -0.000001207 -0.000000375 7 7 0.000002190 -0.000000889 -0.000000520 8 7 -0.000000290 0.000000080 0.000000152 9 7 0.000000546 -0.000003332 -0.000001568 10 6 0.000002161 -0.000002055 -0.000000215 11 6 0.000001440 -0.000001084 -0.000000023 12 6 0.000001389 0.000000094 0.000000368 13 6 -0.000000308 0.000000864 -0.000000075 14 6 -0.000000932 0.000001126 0.000000125 15 6 -0.000001599 0.000001311 0.000000587 16 6 0.000000123 0.000000822 0.000000489 17 6 0.000000309 0.000001414 0.000000773 18 6 -0.000000069 0.000000503 0.000000465 19 6 -0.000001206 -0.000002128 -0.000002346 20 6 -0.000000092 -0.000000307 -0.000000347 21 6 0.000000399 -0.000000071 -0.000000662 22 6 0.000001132 -0.000001473 -0.000000322 23 6 0.000000095 -0.000001851 -0.000000728 24 6 -0.000000401 -0.000001914 -0.000000877 25 6 -0.000001130 -0.000000767 -0.000000711 26 6 -0.000000355 0.000000743 0.000000340 27 6 -0.000000932 0.000000154 -0.000000416 28 6 -0.000001441 0.000000145 0.000000077 29 6 -0.000000839 0.000000644 0.000000417 30 6 -0.000000284 0.000001400 0.000000445 31 6 0.000000023 0.000001187 0.000001102 32 1 0.000002271 -0.000002380 -0.000000909 33 1 0.000001713 0.000000029 0.000000548 34 1 -0.000000237 -0.000000518 0.000000239 35 1 -0.000000119 0.000001852 0.000001046 36 1 0.000000447 0.000001474 0.000001036 37 1 0.000000951 0.000000149 0.000000223 38 1 0.000000944 -0.000001089 -0.000000697 39 1 -0.000001185 -0.000002230 -0.000001577 40 1 -0.000001099 -0.000000959 -0.000000869 41 1 -0.000001046 -0.000000655 -0.000000614 42 1 -0.000000957 0.000000824 0.000000281 43 1 -0.000000075 0.000001893 0.000001216 44 1 0.000001531 0.000000869 0.000000921 45 1 0.000001184 0.000000340 0.000000435 46 1 -0.000002028 0.000000716 -0.000000011 47 1 -0.000002068 0.000001991 0.000000809 48 1 -0.000001918 0.000001692 0.000000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003332 RMS 0.000001107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000987 RMS 0.000000221 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 DE= 4.14D-11 DEPred=-7.97D-11 R=-5.19D-01 Trust test=-5.19D-01 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00283 0.00357 0.00476 0.00568 Eigenvalues --- 0.00671 0.00911 0.01021 0.01486 0.01579 Eigenvalues --- 0.01805 0.01870 0.01920 0.01969 0.02013 Eigenvalues --- 0.02123 0.02145 0.02155 0.02169 0.02181 Eigenvalues --- 0.02207 0.02227 0.02238 0.02247 0.02259 Eigenvalues --- 0.02269 0.02327 0.02350 0.02383 0.02518 Eigenvalues --- 0.02564 0.03113 0.03378 0.04359 0.04677 Eigenvalues --- 0.04857 0.05030 0.05373 0.05509 0.05602 Eigenvalues --- 0.05886 0.06158 0.06531 0.06948 0.07875 Eigenvalues --- 0.08309 0.08467 0.08763 0.09384 0.11332 Eigenvalues --- 0.12723 0.14588 0.15162 0.15635 0.15688 Eigenvalues --- 0.15865 0.15953 0.15986 0.15988 0.16009 Eigenvalues --- 0.16012 0.16062 0.16318 0.17128 0.17986 Eigenvalues --- 0.19154 0.19742 0.20241 0.21966 0.22114 Eigenvalues --- 0.22344 0.22931 0.23106 0.23571 0.23835 Eigenvalues --- 0.24192 0.24436 0.24716 0.24753 0.24989 Eigenvalues --- 0.25081 0.25506 0.25760 0.26098 0.26702 Eigenvalues --- 0.28255 0.29306 0.29716 0.30115 0.30550 Eigenvalues --- 0.32240 0.33221 0.33861 0.34419 0.34564 Eigenvalues --- 0.34604 0.34686 0.34859 0.35211 0.35308 Eigenvalues --- 0.35489 0.35505 0.35555 0.35574 0.35616 Eigenvalues --- 0.35999 0.36101 0.36258 0.36464 0.37364 Eigenvalues --- 0.38262 0.40033 0.40433 0.41859 0.42642 Eigenvalues --- 0.43428 0.43828 0.44383 0.45367 0.46013 Eigenvalues --- 0.46415 0.46699 0.47155 0.47527 0.47855 Eigenvalues --- 0.48124 0.48325 0.50346 0.51630 0.52436 Eigenvalues --- 0.53222 0.53912 0.55245 0.57231 0.59530 Eigenvalues --- 0.62515 0.69507 1.26154 Eigenvalue 1 is 6.77D-08 Eigenvector: D32 D38 D5 D35 D13 1 0.19878 0.19560 0.19376 0.19149 -0.19120 D30 D31 D36 D37 D33 1 0.18818 0.18776 0.18500 0.18459 0.18089 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-2.79968869D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.21164 0.08980 0.03249 0.65002 0.01605 Iteration 1 RMS(Cart)= 0.00001828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84107 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00001 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 0.00000 -0.00001 -0.00001 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.033863D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992908 7.927591 6.677137 2 9 0 -2.007177 10.812302 2.835686 3 9 0 2.411821 9.469666 -0.000291 4 8 0 1.072977 8.393443 4.471005 5 7 0 1.117297 11.169534 5.084542 6 7 0 2.151585 10.906355 5.915115 7 7 0 2.700005 12.550420 4.462662 8 7 0 -0.511360 7.358188 6.486186 9 7 0 3.789795 4.282074 11.978706 10 6 0 3.071521 11.758967 5.503650 11 6 0 1.464441 12.145005 4.227339 12 6 0 -0.104906 10.396096 5.145252 13 6 0 -0.064511 9.169008 4.193331 14 6 0 -1.365197 8.319381 4.372079 15 6 0 -1.373707 7.104182 3.433450 16 6 0 -1.499357 7.859242 5.800277 17 6 0 -2.209260 7.235623 8.040467 18 6 0 -0.890930 7.007116 7.765290 19 6 0 2.997878 4.744418 11.268515 20 6 0 0.109715 6.429050 8.681388 21 6 0 -0.108373 6.398559 10.064210 22 6 0 0.832849 5.843753 10.916373 23 6 0 2.017549 5.316321 10.389670 24 6 0 2.251327 5.349053 9.010590 25 6 0 1.300647 5.902685 8.167362 26 6 0 0.062353 9.652426 2.751266 27 6 0 1.187864 9.325566 1.996998 28 6 0 1.313085 9.799838 0.701440 29 6 0 0.352715 10.600423 0.105753 30 6 0 -0.775808 10.932677 0.846861 31 6 0 -0.899418 10.457781 2.141274 32 1 0 4.042497 11.816232 5.974956 33 1 0 0.795199 12.524377 3.468639 34 1 0 0.904887 7.946721 5.320332 35 1 0 -2.219823 8.956944 4.135769 36 1 0 -2.757770 7.021990 8.945684 37 1 0 -1.011558 6.825690 10.485799 38 1 0 0.658265 5.825618 11.985928 39 1 0 3.170064 4.940573 8.605519 40 1 0 1.475476 5.924346 7.098210 41 1 0 1.961218 8.705577 2.429977 42 1 0 0.485188 10.954005 -0.909466 43 1 0 -1.559170 11.555947 0.432609 44 1 0 -0.946174 11.045183 4.900586 45 1 0 -0.210409 10.061364 6.177537 46 1 0 -0.494479 6.482338 3.614553 47 1 0 -2.270268 6.502756 3.599864 48 1 0 -1.365017 7.426604 2.389880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904077 0.000000 3 F 8.727952 5.419684 0.000000 4 O 4.649243 4.244113 4.789911 0.000000 5 N 5.471776 3.866174 5.515512 2.843426 0.000000 6 N 5.993289 5.175618 6.092932 3.092502 1.352356 7 N 7.660529 5.275003 5.430658 4.464050 2.190558 8 N 2.553187 5.243522 7.421435 2.764567 4.375327 9 N 9.348876 12.642926 13.126549 8.980536 10.104892 10 C 7.268687 5.814411 5.997455 4.048121 2.083765 11 C 6.607272 3.970506 5.091937 3.779793 1.344191 12 C 4.096431 3.020920 5.802482 2.419222 1.447643 13 C 4.035581 2.884019 4.879455 1.404452 2.488579 14 C 2.848901 2.997882 5.891234 2.441304 3.846264 15 C 3.717704 3.809037 5.631724 2.953808 5.045621 16 C 1.733277 4.215121 7.178953 2.944357 4.279858 17 C 1.718020 6.318482 9.539346 4.985448 5.939624 18 C 2.539619 6.326646 8.790709 4.078131 5.342762 19 C 8.191633 11.531799 12.233454 7.951526 9.113738 20 C 3.986090 7.606994 9.482436 4.744896 6.035289 21 C 4.704332 8.679755 10.820224 6.054675 7.004396 22 C 6.078645 9.902007 11.610941 6.935514 7.902854 23 C 6.760644 10.171868 11.196295 6.737321 7.950782 24 C 6.292524 9.279622 9.909651 5.591480 7.111812 25 C 4.975503 7.966982 8.981571 4.463044 6.105497 26 C 5.265182 2.373898 3.622771 2.358792 2.976356 27 C 6.429377 3.622439 2.346913 2.646273 3.596960 28 C 7.599726 4.074828 1.344865 4.030535 4.596301 29 C 7.843489 3.614763 2.351548 4.944185 5.069202 30 C 6.923741 2.342260 3.608192 4.795846 4.647353 31 C 5.599876 1.354630 4.065338 3.685035 3.638208 32 H 8.069170 6.889226 6.623371 4.774452 3.125356 33 H 6.765697 3.344419 4.896754 4.259873 2.133188 34 H 4.127238 4.781750 5.735786 0.974254 3.238400 35 H 2.848821 2.275475 6.230731 3.357447 4.114862 36 H 2.453917 7.229242 10.618204 6.047996 6.864887 37 H 4.432363 8.683811 11.343202 6.555981 7.250833 38 H 6.777360 10.756325 12.650039 7.952345 8.740554 39 H 7.114995 9.724813 9.754362 5.780510 7.443862 40 H 4.914952 7.361392 7.989665 3.627761 5.629844 41 H 6.571681 4.511213 2.587098 2.247709 3.718871 42 H 8.877662 4.500902 2.596494 5.987607 6.031098 43 H 7.363063 2.555092 4.506522 5.765264 5.380824 44 H 4.130936 2.333189 6.146298 3.360541 2.075383 45 H 3.541876 3.867848 6.737340 2.709482 2.045845 46 H 4.208364 4.652255 5.517047 2.615866 5.169961 47 H 3.467271 4.384674 6.609511 3.938385 5.954719 48 H 4.613197 3.474775 4.914420 3.348086 5.237615 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472905 6.431702 0.000000 9 N 9.128634 11.226936 7.624315 0.000000 10 C 1.320051 1.359440 5.759277 9.916965 0.000000 11 C 2.203408 1.321498 5.649760 11.283467 2.088229 12 C 2.438196 3.602022 3.345473 9.962231 3.474990 13 C 3.300604 4.375960 2.955660 9.967440 4.273116 14 C 4.630458 5.868199 2.474344 10.036661 5.726750 15 C 5.748292 6.878656 3.182351 10.375329 6.761125 16 C 4.756833 6.436692 1.302944 8.885057 6.015710 17 C 6.083450 8.071471 2.305142 7.760273 7.401536 18 C 5.280540 7.384469 1.379650 6.862062 6.587574 19 C 8.206373 10.360599 6.482068 1.159856 9.079812 20 C 5.645154 7.872638 2.463320 5.387467 6.875925 21 C 6.530132 8.781214 3.726331 4.831202 7.722980 22 C 7.237512 9.492947 4.871034 3.508692 8.324601 23 C 7.161570 9.376959 5.079547 2.595295 8.154247 24 C 6.362037 8.529047 4.247550 3.509279 7.352438 25 C 5.552785 7.737919 2.868486 4.832036 6.672886 26 C 3.993389 4.276032 4.420667 11.308410 4.590013 27 C 4.333508 4.331946 5.187557 11.482219 4.665427 28 C 5.395356 4.861691 6.538618 12.796739 5.476450 29 C 6.089188 5.319296 7.208927 13.881717 6.153976 30 C 5.852992 5.269951 6.681982 13.747480 6.096752 31 C 4.873572 4.766951 5.351292 12.526098 5.363489 32 H 2.099287 2.151360 6.393209 9.637033 1.080834 33 H 3.231566 2.148731 6.123904 12.219836 3.147819 34 H 3.266107 5.015186 1.926484 8.129346 4.388751 35 H 5.106415 6.101199 3.316523 10.930763 6.141722 36 H 6.955171 8.969299 3.347913 7.718611 8.262396 37 H 6.895539 9.100902 4.065792 5.634868 8.113604 38 H 8.055971 10.295202 5.827861 3.491284 9.113088 39 H 6.623151 8.677211 4.887670 3.492288 7.491449 40 H 5.165002 7.235360 2.525469 5.645562 6.255620 41 H 4.126238 4.411398 4.937806 10.681259 4.472519 42 H 7.025244 6.026086 8.283639 14.884222 6.961691 43 H 6.652033 5.947342 7.440758 14.657182 6.870224 44 H 3.262614 3.968896 4.036969 10.875147 4.124931 45 H 2.522278 4.196034 2.737333 9.113472 3.755935 46 H 5.645012 6.909822 3.002277 9.651694 6.642880 47 H 6.656188 7.875422 3.486599 10.576425 7.732197 48 H 6.074737 6.861073 4.184869 11.331625 6.938862 11 12 13 14 15 11 C 0.000000 12 C 2.522716 0.000000 13 C 3.345953 1.553554 0.000000 14 C 4.760587 2.549289 1.563841 0.000000 15 C 5.839113 3.921329 2.560258 1.535515 0.000000 16 C 5.442976 2.968026 2.521219 1.506479 2.487524 17 C 7.220668 4.774847 4.810237 3.917148 4.684019 18 C 6.668041 4.355183 4.256247 3.668904 4.359741 19 C 10.329485 8.891742 8.888950 8.909411 9.277256 20 C 7.371972 5.318625 5.261215 4.931416 5.495198 21 C 8.340530 6.338490 6.491881 6.137550 6.787190 22 C 9.211290 7.410064 7.553931 7.334026 7.902640 23 C 9.214726 7.603476 7.587673 7.528130 7.942674 24 C 8.347673 6.779772 6.569714 6.589224 6.879378 25 C 7.383574 5.594593 5.322166 5.229849 5.568275 26 C 3.218321 2.512407 1.526217 2.538098 3.003530 27 C 3.605572 3.567743 2.533147 3.629261 3.682334 28 C 4.237296 4.702519 3.806445 4.778967 4.685007 29 C 4.539729 5.064358 4.351014 5.133800 5.126188 30 C 4.232740 4.383400 3.849069 4.427624 4.658894 31 C 3.575782 3.107884 2.562995 3.125091 3.625092 32 H 3.131873 4.461630 5.200912 6.636289 7.615637 33 H 1.080478 2.854961 3.538754 4.813055 5.838142 34 H 4.374165 2.655141 1.924539 2.488240 3.076067 35 H 4.872978 2.750107 2.166485 1.092115 2.154505 36 H 8.144638 5.732849 5.869258 4.953822 5.683934 37 H 8.578695 6.487778 6.781091 6.303472 7.067131 38 H 10.038938 8.262357 8.510301 8.263411 8.883047 39 H 8.601247 7.243038 6.914444 7.064485 7.216465 40 H 6.851176 5.129152 4.619276 4.608406 4.789606 41 H 3.912411 3.807813 2.725393 3.871168 3.833165 42 H 5.363225 6.108935 5.433868 6.185457 6.094058 43 H 4.887657 5.066473 4.698352 5.102196 5.371932 44 H 2.733850 1.090371 2.190335 2.808005 4.226909 45 H 3.309071 1.090316 2.180517 2.761832 4.198595 46 H 6.023178 4.220463 2.781736 2.169498 1.092031 47 H 6.795347 4.715412 3.510907 2.171542 1.092350 48 H 5.800465 4.242386 2.824841 2.173974 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431319 0.000000 18 C 2.226562 1.365992 0.000000 19 C 7.734912 6.613674 5.702211 0.000000 20 C 3.596576 2.537515 1.474681 4.227611 0.000000 21 C 4.716943 3.034788 2.503551 3.719587 1.400246 22 C 5.972924 4.411640 3.775467 2.453546 2.420879 23 C 6.316455 5.202729 4.266779 1.435439 2.792172 24 C 5.538482 4.939344 3.764800 2.453802 2.421006 25 C 4.155867 3.756631 2.486853 3.720124 1.399858 26 C 3.866641 6.243141 5.748639 10.259111 6.749721 27 C 4.882232 7.240983 6.555134 10.498766 7.364325 28 C 6.137905 8.534836 7.909169 11.834646 8.745849 29 C 6.585731 8.991400 8.551434 12.880098 9.539440 30 C 5.874168 8.214071 7.955372 12.694334 9.080012 31 C 4.527763 6.848246 6.598236 11.451548 7.747394 32 H 6.811785 8.020772 7.118398 8.895141 7.198144 33 H 5.697807 7.609160 7.193359 11.234661 8.049575 34 H 2.453240 4.195558 3.175789 7.072216 3.772575 35 H 2.120049 4.267285 4.329112 9.790089 5.699092 36 H 3.489725 1.079778 2.208765 6.611381 2.940051 37 H 4.822893 2.753577 2.729219 4.584748 2.161128 38 H 6.859536 5.077152 4.648626 2.675344 3.403678 39 H 6.179927 5.875684 4.633384 2.675756 3.403976 40 H 3.778635 4.023006 2.686496 4.593624 2.150926 41 H 4.904160 7.143616 6.283716 9.740903 6.905851 42 H 7.650923 10.059210 9.629280 13.898769 10.611347 43 H 6.517750 8.773102 8.654861 13.586039 9.854573 44 H 3.356438 5.095781 4.951320 9.788039 6.059542 45 H 2.579351 3.930741 3.508917 8.030010 4.423285 46 H 2.771829 4.805895 4.202521 8.590695 5.103009 47 H 2.697439 4.501085 4.416755 9.468543 5.611741 48 H 3.440353 5.716498 5.412556 10.249835 6.538579 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407636 1.399684 0.000000 24 C 2.789222 2.426689 1.399138 0.000000 25 C 2.414386 2.789152 2.407577 1.386122 0.000000 26 C 8.005994 9.042601 8.998323 7.905046 6.702837 27 C 8.679142 9.581457 9.338060 8.132286 7.057069 28 C 10.062340 10.964766 10.698598 9.472684 8.421873 29 C 10.818462 11.820573 11.681282 10.510839 9.378532 30 C 10.293843 11.396491 11.419786 10.343446 9.121525 31 C 8.937334 10.064411 10.147874 9.122160 7.867841 32 H 7.956312 8.389872 8.114121 7.365308 6.877094 33 H 9.046748 10.005044 10.067318 9.182527 8.135127 34 H 5.091943 5.978574 5.818523 4.709436 3.527080 35 H 6.793377 8.061474 8.385746 7.534716 6.162463 36 H 2.942630 4.261972 5.272388 5.281475 4.281282 37 H 1.084399 2.133408 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157563 3.408461 3.872989 39 H 3.873196 3.408570 2.157005 1.083981 2.147640 40 H 3.395675 3.872704 3.390759 2.142452 1.083568 41 H 8.239360 9.026748 8.651413 7.392894 6.419513 42 H 11.896468 12.887436 12.720145 11.530058 10.419675 43 H 11.021397 12.176216 12.282871 11.252874 9.998216 44 H 6.996859 8.149202 8.469567 7.717645 6.493483 45 H 5.341608 6.429090 6.724678 6.024301 4.851526 46 H 6.461746 7.448904 7.319295 6.159626 4.928138 47 H 6.817067 7.974643 8.117541 7.145054 5.828684 48 H 7.844193 8.946347 8.938215 7.824830 6.542736 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405794 1.385310 0.000000 29 C 2.825199 2.428897 1.384951 0.000000 30 C 2.443014 2.785970 2.380745 1.390395 0.000000 31 C 1.394881 2.378964 2.720511 2.394061 1.384309 32 H 5.560195 5.493313 6.271005 7.038481 7.091832 33 H 3.049555 3.542923 3.917743 3.899537 3.446055 34 H 3.196778 3.609132 4.993478 5.876977 5.634945 35 H 2.758418 4.040118 4.998652 5.055690 4.099465 36 H 7.296787 8.316172 9.604991 10.031185 9.209374 37 H 8.304621 9.118475 10.487288 11.129026 10.480079 38 H 10.013918 10.597586 11.981773 12.807447 12.337643 39 H 8.132140 8.174951 9.462309 10.593271 10.567497 40 H 5.898425 6.137864 7.480940 8.486504 8.320518 41 H 2.146028 1.081635 2.146001 3.402902 3.867498 42 H 3.908178 3.404864 2.147681 1.083161 2.162233 43 H 3.410118 3.868864 3.377282 2.162213 1.083386 44 H 2.752540 3.992746 4.928282 4.987519 4.058863 45 H 3.461352 4.469169 5.690085 6.121622 5.430927 46 H 3.332385 3.678411 4.770673 5.476134 5.248313 47 H 4.010195 4.743007 5.666747 5.989969 5.425554 48 H 2.668758 3.205872 3.956678 4.270945 3.875644 31 32 33 34 35 31 C 0.000000 32 H 6.400393 0.000000 33 H 2.984031 4.162696 0.000000 34 H 4.434788 5.024564 4.939204 0.000000 35 H 2.823826 7.125643 4.718262 3.491068 0.000000 36 H 7.845899 8.834795 8.538025 5.235777 5.212362 37 H 9.101416 8.414077 9.218457 5.622413 6.806250 38 H 10.990929 9.136316 10.836805 6.999291 8.928247 39 H 9.422671 7.413210 9.462643 4.996039 8.072223 40 H 7.124842 6.524233 7.562868 2.752530 5.623873 41 H 3.367017 5.155072 4.125730 3.169519 4.522612 42 H 3.386796 7.796996 4.661542 6.930388 6.062980 43 H 2.135598 7.884417 3.962119 6.556517 4.572162 44 H 2.821530 5.160972 2.696455 3.633604 2.562785 45 H 4.113794 4.605194 3.796816 2.539764 3.070229 46 H 4.258953 7.389592 6.179871 2.648079 3.061398 47 H 4.432712 8.586331 6.758271 3.889300 2.512524 48 H 3.076787 7.833442 5.640704 3.743065 2.474018 36 37 38 39 40 36 H 0.000000 37 H 2.336610 0.000000 38 H 4.726910 2.457405 0.000000 39 H 6.291837 4.957326 4.303441 0.000000 40 H 4.747458 4.298084 4.956549 2.472128 0.000000 41 H 8.219352 8.790202 10.065191 7.333068 5.455602 42 H 11.095111 12.212097 13.878815 11.571727 9.507945 43 H 9.719354 11.123931 13.085598 11.529323 9.238736 44 H 5.985882 7.000215 8.945399 8.242342 6.075929 45 H 4.836267 5.447251 7.241101 6.598878 4.561224 46 H 5.816757 6.899223 8.475849 6.380882 4.040785 47 H 5.393056 7.007477 8.908473 7.556071 5.157866 48 H 6.714316 8.125881 9.936849 8.085882 5.700312 41 42 43 44 45 41 H 0.000000 42 H 4.287887 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475555 5.984464 4.538663 0.000000 45 H 4.538538 7.176787 6.087457 1.771964 0.000000 46 H 3.518020 6.436016 6.082750 4.762086 4.411236 47 H 4.911877 6.909429 6.005989 4.907009 4.852948 48 H 3.563877 5.172185 4.573847 4.424159 4.756198 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774627 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319167 0.0729740 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4789412301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4364851438 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000008 -0.000003 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3637. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3654 3594. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 3042 2472. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001356 0.000001361 2 9 -0.000000133 0.000002645 0.000001417 3 9 -0.000001729 -0.000000389 -0.000000671 4 8 -0.000000445 0.000000371 -0.000000765 5 7 0.000002421 -0.000000185 0.000000352 6 7 0.000000311 -0.000000977 -0.000002238 7 7 0.000002791 -0.000001422 -0.000000778 8 7 -0.000000698 -0.000000680 0.000000195 9 7 -0.000001650 -0.000002047 -0.000003483 10 6 0.000002328 -0.000001235 -0.000000138 11 6 0.000000476 -0.000001377 0.000001453 12 6 0.000001349 0.000000766 0.000000673 13 6 -0.000000772 0.000000203 -0.000000450 14 6 0.000000833 0.000001169 0.000000779 15 6 -0.000001810 0.000001148 0.000000259 16 6 0.000000069 0.000002199 0.000002514 17 6 0.000000270 0.000001446 0.000001051 18 6 0.000001486 0.000000948 -0.000001455 19 6 0.000003570 -0.000004872 0.000001918 20 6 -0.000000069 -0.000000803 -0.000000542 21 6 0.000000928 -0.000000346 -0.000000890 22 6 -0.000001217 -0.000000265 -0.000001172 23 6 -0.000000827 -0.000001256 -0.000002082 24 6 -0.000001371 -0.000001159 -0.000002604 25 6 -0.000001701 -0.000000520 -0.000000411 26 6 -0.000000243 0.000000311 -0.000000050 27 6 -0.000001146 -0.000000160 0.000000064 28 6 -0.000001869 0.000000407 0.000000038 29 6 0.000000015 0.000000988 0.000000446 30 6 -0.000000424 0.000001052 0.000000818 31 6 0.000000638 0.000000761 -0.000000019 32 1 0.000002611 -0.000002180 -0.000001016 33 1 0.000002496 -0.000000337 0.000000518 34 1 -0.000000162 -0.000001588 0.000001252 35 1 -0.000000498 0.000001749 0.000001449 36 1 -0.000000077 0.000001416 0.000000976 37 1 0.000000782 0.000000161 0.000000585 38 1 0.000000967 -0.000001190 -0.000000129 39 1 -0.000000658 -0.000002376 -0.000001596 40 1 -0.000000744 -0.000000783 -0.000000892 41 1 -0.000001102 -0.000000405 -0.000000666 42 1 -0.000001081 0.000000687 0.000000444 43 1 -0.000000268 0.000001876 0.000000985 44 1 0.000001279 0.000000891 0.000000820 45 1 0.000001334 0.000000262 0.000000627 46 1 -0.000002183 0.000001004 0.000000094 47 1 -0.000002200 0.000001492 0.000000640 48 1 -0.000001821 0.000001246 0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004872 RMS 0.000001328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003178 RMS 0.000000487 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 DE= 2.36D-11 DEPred=-5.03D-11 R=-4.70D-01 Trust test=-4.70D-01 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00277 0.00313 0.00469 0.00819 Eigenvalues --- 0.00838 0.00950 0.01341 0.01574 0.01796 Eigenvalues --- 0.01856 0.01934 0.01970 0.02022 0.02116 Eigenvalues --- 0.02149 0.02158 0.02176 0.02186 0.02189 Eigenvalues --- 0.02219 0.02230 0.02246 0.02247 0.02272 Eigenvalues --- 0.02282 0.02299 0.02358 0.02418 0.02548 Eigenvalues --- 0.02741 0.03229 0.03396 0.04399 0.04736 Eigenvalues --- 0.04943 0.05124 0.05346 0.05528 0.05592 Eigenvalues --- 0.05847 0.06146 0.06627 0.07048 0.07396 Eigenvalues --- 0.08236 0.08381 0.08711 0.09396 0.12605 Eigenvalues --- 0.14277 0.14878 0.15223 0.15632 0.15806 Eigenvalues --- 0.15900 0.15963 0.15985 0.15987 0.16003 Eigenvalues --- 0.16008 0.16070 0.16299 0.17215 0.17864 Eigenvalues --- 0.18854 0.19462 0.20291 0.21782 0.22008 Eigenvalues --- 0.22652 0.22897 0.23391 0.23517 0.24062 Eigenvalues --- 0.24073 0.24474 0.24686 0.24853 0.25022 Eigenvalues --- 0.25312 0.25619 0.25927 0.26416 0.27089 Eigenvalues --- 0.28469 0.29618 0.29996 0.30211 0.31770 Eigenvalues --- 0.33161 0.33478 0.34361 0.34527 0.34602 Eigenvalues --- 0.34659 0.34833 0.35125 0.35247 0.35493 Eigenvalues --- 0.35501 0.35557 0.35567 0.35583 0.35807 Eigenvalues --- 0.35962 0.36136 0.36326 0.36418 0.37982 Eigenvalues --- 0.38649 0.39680 0.40707 0.42014 0.42825 Eigenvalues --- 0.43366 0.43707 0.44619 0.45764 0.46171 Eigenvalues --- 0.46266 0.46760 0.47268 0.47361 0.48061 Eigenvalues --- 0.48282 0.48577 0.50351 0.51338 0.52551 Eigenvalues --- 0.53019 0.53455 0.54708 0.56195 0.59433 Eigenvalues --- 0.63339 0.68314 1.28061 Eigenvalue 1 is 9.01D-08 Eigenvector: D18 D19 D17 D15 D16 1 0.37202 0.37130 0.29219 0.28858 0.28786 D76 D14 D75 D74 D63 1 -0.21502 0.20874 -0.19418 -0.18532 0.18247 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-1.01851711D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.05434 0.28286 0.50026 0.00629 0.15624 Iteration 1 RMS(Cart)= 0.00005353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84107 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 -0.00001 0.00000 -0.00001 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 -0.00001 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00001 0.00000 0.00001 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00001 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D69 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01465 D70 3.13764 0.00000 0.00000 0.00001 0.00001 3.13765 D71 3.10444 0.00000 -0.00001 0.00000 0.00000 3.10443 D72 -0.02645 0.00000 0.00000 0.00001 0.00000 -0.02645 D73 2.83196 0.00000 0.00000 -0.00002 -0.00002 2.83194 D74 -0.30743 0.00000 0.00001 -0.00002 -0.00002 -0.30744 D75 -0.32083 0.00000 0.00000 -0.00002 -0.00002 -0.32085 D76 2.82297 0.00000 0.00001 -0.00003 -0.00002 2.82295 D77 3.13257 0.00000 0.00000 -0.00001 0.00000 3.13256 D78 -0.02758 0.00000 0.00001 -0.00001 -0.00001 -0.02758 D79 -0.01121 0.00000 0.00000 0.00000 -0.00001 -0.01122 D80 3.11183 0.00000 0.00000 -0.00001 -0.00001 3.11182 D81 -3.13621 0.00000 -0.00001 0.00001 0.00001 -3.13620 D82 -0.00112 0.00000 0.00000 0.00001 0.00001 -0.00111 D83 0.00754 0.00000 0.00000 0.00001 0.00001 0.00755 D84 -3.14055 0.00000 0.00001 0.00000 0.00001 -3.14054 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D87 -3.11601 0.00000 0.00000 0.00000 0.00000 -3.11601 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13799 0.00000 0.00000 0.00001 0.00000 3.13800 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00042 D91 0.00605 0.00000 0.00000 0.00001 0.00000 0.00605 D92 -3.13153 0.00000 0.00000 0.00000 0.00001 -3.13153 D93 3.14158 0.00000 0.00000 -0.00001 0.00000 3.14158 D94 0.00315 0.00000 0.00000 -0.00001 0.00000 0.00315 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00403 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14072 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13508 0.00000 -0.00001 0.00000 -0.00001 -3.13509 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10965 0.00000 0.00001 0.00000 0.00001 -3.10964 D102 0.02718 0.00000 0.00001 0.00000 0.00000 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 -0.00001 3.13857 D105 -0.02217 0.00000 0.00000 0.00000 0.00000 -0.02217 D106 3.10870 0.00000 0.00000 0.00001 0.00000 3.10870 D107 -3.13281 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00001 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14020 0.00000 0.00000 0.00000 0.00001 3.14021 D117 0.00068 0.00000 0.00001 0.00000 0.00000 0.00068 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13178 0.00000 -0.00002 0.00001 -0.00001 3.13177 D122 0.00073 0.00000 -0.00001 0.00000 -0.00001 0.00072 D123 -0.00872 0.00000 -0.00001 0.00000 -0.00001 -0.00873 D124 -3.13977 0.00000 0.00000 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.719938D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927602 6.677158 2 9 0 -2.007174 10.812285 2.835663 3 9 0 2.411871 9.469657 -0.000241 4 8 0 1.072978 8.393453 4.471046 5 7 0 1.117291 11.169578 5.084504 6 7 0 2.151619 10.906413 5.915029 7 7 0 2.699932 12.550529 4.462594 8 7 0 -0.511361 7.358202 6.486203 9 7 0 3.789774 4.281972 11.978675 10 6 0 3.071513 11.759066 5.503551 11 6 0 1.464372 12.145077 4.227310 12 6 0 -0.104899 10.396122 5.145252 13 6 0 -0.064506 9.169020 4.193353 14 6 0 -1.365193 8.319399 4.372104 15 6 0 -1.373702 7.104186 3.433491 16 6 0 -1.499355 7.859272 5.800304 17 6 0 -2.209261 7.235625 8.040481 18 6 0 -0.890930 7.007118 7.765301 19 6 0 2.997855 4.744331 11.268497 20 6 0 0.109709 6.429034 8.681391 21 6 0 -0.108369 6.398547 10.064212 22 6 0 0.832847 5.843721 10.916369 23 6 0 2.017532 5.316262 10.389658 24 6 0 2.251300 5.348994 9.010575 25 6 0 1.300627 5.902649 8.167356 26 6 0 0.062367 9.652419 2.751282 27 6 0 1.187890 9.325563 1.997033 28 6 0 1.313122 9.799824 0.701473 29 6 0 0.352752 10.600389 0.105761 30 6 0 -0.775786 10.932636 0.846850 31 6 0 -0.899404 10.457759 2.141269 32 1 0 4.042506 11.816354 5.974819 33 1 0 0.795099 12.524435 3.468632 34 1 0 0.904890 7.946734 5.320376 35 1 0 -2.219821 8.956958 4.135788 36 1 0 -2.757770 7.021980 8.945696 37 1 0 -1.011540 6.825701 10.485810 38 1 0 0.658272 5.825590 11.985926 39 1 0 3.170027 4.940497 8.605500 40 1 0 1.475452 5.924316 7.098203 41 1 0 1.961248 8.705592 2.430029 42 1 0 0.485233 10.953957 -0.909461 43 1 0 -1.559153 11.555888 0.432579 44 1 0 -0.946178 11.045194 4.900579 45 1 0 -0.210385 10.061414 6.177547 46 1 0 -0.494478 6.482341 3.614612 47 1 0 -2.270266 6.502762 3.599905 48 1 0 -1.365000 7.426590 2.389916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904096 0.000000 3 F 8.727958 5.419683 0.000000 4 O 4.649236 4.244121 4.789912 0.000000 5 N 5.471810 3.866163 5.515460 2.843442 0.000000 6 N 5.993358 5.175607 6.092817 3.092495 1.352355 7 N 7.660561 5.274964 5.430621 4.464116 2.190560 8 N 2.553188 5.243528 7.421421 2.764549 4.375369 9 N 9.348877 12.642953 13.126505 8.980521 10.104993 10 C 7.268748 5.814386 5.997353 4.048156 2.083767 11 C 6.607284 3.970472 5.091936 3.779851 1.344189 12 C 4.096454 3.020935 5.802463 2.419222 1.447643 13 C 4.035586 2.884025 4.879453 1.404453 2.488579 14 C 2.848901 2.997878 5.891241 2.441301 3.846266 15 C 3.717690 3.809027 5.631744 2.953807 5.045622 16 C 1.733277 4.215123 7.178953 2.944346 4.279875 17 C 1.718020 6.318503 9.539339 4.985432 5.939675 18 C 2.539620 6.326660 8.790690 4.078109 5.342817 19 C 8.191635 11.531829 12.233420 7.951515 9.113841 20 C 3.986089 7.607011 9.482409 4.744875 6.035360 21 C 4.704331 8.679774 10.820192 6.054646 7.004461 22 C 6.078643 9.902028 11.610905 6.935488 7.902931 23 C 6.760643 10.171892 11.196259 6.737304 7.950875 24 C 6.292519 9.279639 9.909615 5.591467 7.111906 25 C 4.975499 7.966996 8.981539 4.463030 6.105581 26 C 5.265188 2.373901 3.622769 2.358795 2.976333 27 C 6.429382 3.622441 2.346912 2.646275 3.596922 28 C 7.599732 4.074826 1.344866 4.030537 4.596252 29 C 7.843500 3.614763 2.351545 4.944189 5.069159 30 C 6.923754 2.342259 3.608189 4.795850 4.647321 31 C 5.599888 1.354631 4.065336 3.685039 3.638183 32 H 8.069247 6.889200 6.623239 4.774482 3.125359 33 H 6.765687 3.344374 4.896806 4.259937 2.133187 34 H 4.127235 4.781767 5.735788 0.974256 3.238436 35 H 2.848824 2.275474 6.230744 3.357449 4.114859 36 H 2.453917 7.229268 10.618197 6.047980 6.864945 37 H 4.432364 8.683830 11.343171 6.555948 7.250883 38 H 6.777360 10.756349 12.650002 7.952316 8.740626 39 H 7.114991 9.724831 9.754326 5.780505 7.443963 40 H 4.914946 7.361397 7.989633 3.627751 5.629923 41 H 6.571685 4.511215 2.587097 2.247710 3.718834 42 H 8.877674 4.500902 2.596491 5.987611 6.031053 43 H 7.363075 2.555088 4.506521 5.765269 5.380798 44 H 4.130947 2.333203 6.146287 3.360539 2.075380 45 H 3.541922 3.867874 6.737320 2.709477 2.045848 46 H 4.208341 4.652249 5.517072 2.615864 5.169967 47 H 3.467257 4.384663 6.609533 3.938385 5.954724 48 H 4.613193 3.474768 4.914441 3.348083 5.237607 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472975 6.431769 0.000000 9 N 9.128777 11.227122 7.624316 0.000000 10 C 1.320052 1.359440 5.759358 9.917160 0.000000 11 C 2.203404 1.321499 5.649804 11.283597 2.088228 12 C 2.438201 3.602023 3.345492 9.962277 3.474995 13 C 3.300593 4.375981 2.955656 9.967445 4.273123 14 C 4.630467 5.868211 2.474336 10.036654 5.726766 15 C 5.748291 6.878678 3.182327 10.375285 6.761139 16 C 4.756873 6.436720 1.302943 8.885056 6.015754 17 C 6.083544 8.071534 2.305140 7.760274 7.401629 18 C 5.280636 7.384549 1.379646 6.862065 6.587677 19 C 8.206522 10.360782 6.482072 1.159855 9.080008 20 C 5.645271 7.872751 2.463317 5.387470 6.876060 21 C 6.530247 8.781319 3.726324 4.831208 7.723112 22 C 7.237639 9.493076 4.871029 3.508699 8.324755 23 C 7.161710 9.377120 5.079546 2.595298 8.154426 24 C 6.362174 8.529215 4.247549 3.509281 7.352619 25 C 5.552911 7.738063 2.868485 4.832039 6.673044 26 C 3.993340 4.276024 4.420659 11.308405 4.589979 27 C 4.333423 4.331935 5.187544 11.482194 4.665366 28 C 5.395255 4.861651 6.538605 12.796709 5.476360 29 C 6.089102 5.319238 7.208918 13.881700 6.153887 30 C 5.852933 5.269896 6.681976 13.747480 6.096684 31 C 4.873530 4.766913 5.351288 12.526104 5.363443 32 H 2.099290 2.151358 6.393304 9.637275 1.080834 33 H 3.231563 2.148728 6.123931 12.219947 3.147816 34 H 3.266136 5.015266 1.926470 8.129328 4.388814 35 H 5.106424 6.101191 3.316520 10.930764 6.141727 36 H 6.955277 8.969369 3.347911 7.718610 8.262499 37 H 6.895639 9.100979 4.065784 5.634875 8.113713 38 H 8.056094 10.295325 5.827855 3.491291 9.113236 39 H 6.623289 8.677399 4.887672 3.492284 7.491641 40 H 5.165114 7.235502 2.525470 5.645564 6.255769 41 H 4.126146 4.411407 4.937793 10.681224 4.472464 42 H 7.025152 6.026020 8.283628 14.884201 6.961593 43 H 6.651984 5.947280 7.440752 14.657189 6.870160 44 H 3.262624 3.968877 4.036977 10.875195 4.124928 45 H 2.522301 4.196034 2.737373 9.113523 3.755949 46 H 5.645012 6.909865 3.002241 9.651632 6.642907 47 H 6.656201 7.875442 3.486580 10.576378 7.732219 48 H 6.074718 6.861080 4.184847 11.331576 6.938856 11 12 13 14 15 11 C 0.000000 12 C 2.522711 0.000000 13 C 3.345973 1.553552 0.000000 14 C 4.760590 2.549290 1.563840 0.000000 15 C 5.839126 3.921331 2.560259 1.535516 0.000000 16 C 5.442987 2.968031 2.521214 1.506477 2.487519 17 C 7.220704 4.774875 4.810238 3.917143 4.683993 18 C 6.668092 4.355209 4.256243 3.668895 4.359709 19 C 10.329614 8.891791 8.888960 8.909407 9.277217 20 C 7.372048 5.318658 5.261213 4.931406 5.495160 21 C 8.340596 6.338516 6.491874 6.137538 6.787153 22 C 9.211374 7.410095 7.553926 7.334014 7.902600 23 C 9.214838 7.603518 7.587676 7.528122 7.942632 24 C 8.347791 6.779815 6.569718 6.589214 6.879332 25 C 7.383676 5.594632 5.322167 5.229838 5.568231 26 C 3.218326 2.512402 1.526217 2.538096 3.003530 27 C 3.605584 3.567728 2.533145 3.629265 3.682348 28 C 4.237289 4.702502 3.806442 4.778971 4.685020 29 C 4.539706 5.064350 4.351015 5.133803 5.126195 30 C 4.232710 4.383401 3.849071 4.427622 4.658890 31 C 3.575759 3.107886 2.562997 3.125087 3.625086 32 H 3.131872 4.461637 5.200918 6.636309 7.615654 33 H 1.080478 2.854955 3.538778 4.813051 5.838154 34 H 4.374231 2.655154 1.924550 2.488247 3.076070 35 H 4.872962 2.750111 2.166487 1.092116 2.154508 36 H 8.144677 5.732882 5.869260 4.953818 5.683907 37 H 8.578737 6.487794 6.781079 6.303460 7.067101 38 H 10.039015 8.262385 8.510295 8.263400 8.883010 39 H 8.601382 7.243086 6.914453 7.064477 7.216419 40 H 6.851278 5.129188 4.619278 4.608394 4.789559 41 H 3.912437 3.807793 2.725391 3.871177 3.833188 42 H 5.363199 6.108927 5.433868 6.185459 6.094064 43 H 4.887620 5.066478 4.698353 5.102190 5.371920 44 H 2.733822 1.090372 2.190329 2.807992 4.226898 45 H 3.309061 1.090316 2.180522 2.761852 4.198613 46 H 6.023210 4.220464 2.781737 2.169498 1.092030 47 H 6.795356 4.715418 3.510910 2.171547 1.092351 48 H 5.800473 4.242388 2.824842 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431316 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734914 6.613675 5.702214 0.000000 20 C 3.596571 2.537513 1.474680 4.227616 0.000000 21 C 4.716934 3.034787 2.503548 3.719592 1.400244 22 C 5.972916 4.411638 3.775465 2.453551 2.420878 23 C 6.316452 5.202727 4.266778 1.435443 2.792173 24 C 5.538479 4.939338 3.764796 2.453808 2.421004 25 C 4.155864 3.756625 2.486850 3.720130 1.399857 26 C 3.866637 6.243141 5.748632 10.259111 6.749714 27 C 4.882230 7.240977 6.555120 10.498748 7.364306 28 C 6.137902 8.534831 7.909154 11.834624 8.745828 29 C 6.585730 8.991403 8.551426 12.880088 9.539429 30 C 5.874167 8.214078 7.955370 12.694339 9.080009 31 C 4.527760 6.848254 6.598237 11.451558 7.747395 32 H 6.811840 8.020887 7.118523 8.895383 7.198308 33 H 5.697803 7.609172 7.193389 11.234770 8.049629 34 H 2.453237 4.195543 3.175768 7.072202 3.772552 35 H 2.120047 4.267286 4.329110 9.790093 5.699089 36 H 3.489721 1.079778 2.208766 6.611378 2.940047 37 H 4.822883 2.753581 2.729218 4.584752 2.161128 38 H 6.859529 5.077152 4.648625 2.675346 3.403677 39 H 6.179927 5.875678 4.633382 2.675757 3.403976 40 H 3.778633 4.023000 2.686492 4.593630 2.150925 41 H 4.904160 7.143607 6.283697 9.740876 6.905826 42 H 7.650923 10.059213 9.629271 13.898755 10.611333 43 H 6.517746 8.773112 8.654862 13.586050 9.854574 44 H 3.356428 5.095801 4.951338 9.788088 6.059569 45 H 2.579377 3.930790 3.508964 8.030065 4.423333 46 H 2.771817 4.805855 4.202474 8.590637 5.102953 47 H 2.697440 4.501059 4.416725 9.468500 5.611703 48 H 3.440351 5.716479 5.412528 10.249791 6.538542 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407636 1.399684 0.000000 24 C 2.789220 2.426687 1.399138 0.000000 25 C 2.414384 2.789151 2.407578 1.386121 0.000000 26 C 8.005984 9.042591 8.998317 7.905039 6.702828 27 C 8.679118 9.581432 9.338039 8.132264 7.057049 28 C 10.062316 10.964739 10.698573 9.472658 8.421848 29 C 10.818450 11.820560 11.681269 10.510821 9.378515 30 C 10.293842 11.396490 11.419785 10.343439 9.121517 31 C 8.937336 10.064414 10.147879 9.122159 7.867839 32 H 7.956477 8.390064 8.114341 7.365526 6.877283 33 H 9.046792 10.005107 10.067409 9.182626 8.135208 34 H 5.091911 5.978544 5.818503 4.709421 3.527064 35 H 6.793372 8.061471 8.385745 7.534712 6.162458 36 H 2.942630 4.261969 5.272382 5.281465 4.281273 37 H 1.084400 2.133408 3.385694 3.873384 3.401966 38 H 2.146859 1.083862 2.157562 3.408459 3.872988 39 H 3.873194 3.408568 2.157004 1.083981 2.147642 40 H 3.395673 3.872703 3.390761 2.142453 1.083569 41 H 8.239328 9.026713 8.651383 7.392866 6.419488 42 H 11.896455 12.887421 12.720128 11.530036 10.419654 43 H 11.021402 12.176221 12.282876 11.252871 9.998211 44 H 6.996882 8.149232 8.469607 7.717683 6.493515 45 H 5.341645 6.429129 6.724728 6.024354 4.851579 46 H 6.461691 7.448845 7.319234 6.159561 4.928075 47 H 6.817032 7.974603 8.117496 7.145005 5.828638 48 H 7.844158 8.946307 8.938170 7.824778 6.542688 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405792 1.385309 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380742 1.390395 0.000000 31 C 1.394881 2.378964 2.720508 2.394061 1.384309 32 H 5.560154 5.493237 6.270894 7.038373 7.091753 33 H 3.049584 3.542975 3.917783 3.899554 3.446048 34 H 3.196787 3.609137 4.993482 5.876985 5.634955 35 H 2.758424 4.040129 4.998663 5.055701 4.099471 36 H 7.296790 8.316168 9.604988 10.031192 9.209387 37 H 8.304609 9.118451 10.487264 11.129016 10.480079 38 H 10.013909 10.597561 11.981746 12.807434 12.337644 39 H 8.132135 8.174932 9.462283 10.593252 10.567489 40 H 5.898413 6.137842 7.480913 8.486481 8.320502 41 H 2.146027 1.081634 2.146000 3.402902 3.867497 42 H 3.908179 3.404864 2.147681 1.083161 2.162233 43 H 3.410118 3.868864 3.377281 2.162214 1.083387 44 H 2.752537 3.992738 4.928273 4.987519 4.058870 45 H 3.461353 4.469155 5.690069 6.121618 5.430934 46 H 3.332387 3.678428 4.770690 5.476144 5.248311 47 H 4.010196 4.743021 5.666762 5.989976 5.425548 48 H 2.668759 3.205886 3.956692 4.270953 3.875641 31 32 33 34 35 31 C 0.000000 32 H 6.400341 0.000000 33 H 2.984022 4.162692 0.000000 34 H 4.434799 5.024628 4.939267 0.000000 35 H 2.823829 7.125652 4.718234 3.491077 0.000000 36 H 7.845912 8.834924 8.538040 5.235761 5.212365 37 H 9.101417 8.414217 9.218477 5.622377 6.806246 38 H 10.990934 9.136504 10.836861 6.999259 8.928245 39 H 9.422672 7.413441 9.462760 4.996033 8.072221 40 H 7.124833 6.524406 7.562952 2.752523 5.623865 41 H 3.367017 5.154999 4.125793 3.169521 4.522625 42 H 3.386796 7.796874 4.661558 6.930395 6.062991 43 H 2.135597 7.884342 3.962095 6.556528 4.572163 44 H 2.821535 5.160974 2.696418 3.633612 2.562772 45 H 4.113804 4.605214 3.796800 2.539774 3.070250 46 H 4.258949 7.389620 6.179904 2.648076 3.061399 47 H 4.432706 8.586359 6.758272 3.889304 2.512527 48 H 3.076783 7.833433 5.640717 3.743066 2.474028 36 37 38 39 40 36 H 0.000000 37 H 2.336621 0.000000 38 H 4.726911 2.457405 0.000000 39 H 6.291827 4.957324 4.303438 0.000000 40 H 4.747448 4.298082 4.956548 2.472131 0.000000 41 H 8.219343 8.790169 10.065154 7.333044 5.455579 42 H 11.095118 12.212086 13.878801 11.571703 9.507918 43 H 9.719370 11.123938 13.085607 11.529318 9.238721 44 H 5.985908 7.000229 8.945428 8.242385 6.075955 45 H 4.836319 5.447277 7.241135 6.598934 4.561275 46 H 5.816714 6.899175 8.475793 6.380819 4.040720 47 H 5.393026 7.007451 8.908437 7.556020 5.157818 48 H 6.714296 8.125854 9.936812 8.085828 5.700259 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518513 0.000000 44 H 4.475542 5.984465 4.538674 0.000000 45 H 4.538517 7.176783 6.087469 1.771966 0.000000 46 H 3.518048 6.436025 6.082741 4.762076 4.411248 47 H 4.911901 6.909435 6.005973 4.907000 4.852974 48 H 3.563899 5.172192 4.573835 4.424154 4.756216 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774625 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319159 0.0729736 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4777281533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4352720565 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000006 0.000011 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3639. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3664 3567. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3639. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3664 3567. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000734 0.000002456 0.000001873 2 9 0.000000594 0.000002036 0.000001416 3 9 -0.000001751 -0.000000411 -0.000000343 4 8 0.000000226 0.000000605 -0.000001775 5 7 0.000002691 0.000000003 0.000000138 6 7 0.000000809 -0.000001153 0.000000503 7 7 0.000001968 -0.000002062 -0.000000888 8 7 0.000000515 0.000000200 0.000000980 9 7 -0.000000075 -0.000003441 -0.000001494 10 6 0.000002029 -0.000001717 -0.000000680 11 6 0.000001630 0.000000363 -0.000000883 12 6 0.000000707 0.000001226 0.000000578 13 6 0.000000685 -0.000001501 0.000000599 14 6 -0.000000535 0.000001667 0.000000359 15 6 -0.000001927 0.000000952 -0.000000164 16 6 -0.000001247 0.000000152 0.000000148 17 6 0.000001017 0.000000518 0.000001170 18 6 -0.000000899 0.000000838 0.000000998 19 6 0.000000345 -0.000001978 -0.000002206 20 6 -0.000000199 -0.000000123 -0.000001153 21 6 0.000000237 -0.000000099 0.000000731 22 6 -0.000000646 -0.000000727 0.000000041 23 6 -0.000000058 -0.000002091 -0.000001271 24 6 0.000000026 -0.000001783 -0.000001939 25 6 -0.000000755 -0.000000911 -0.000000764 26 6 -0.000000370 0.000000770 0.000000293 27 6 -0.000001273 0.000000068 0.000000378 28 6 -0.000000418 -0.000000067 -0.000001597 29 6 -0.000001066 0.000000843 0.000000908 30 6 -0.000000651 0.000001421 0.000001174 31 6 0.000000078 0.000000804 -0.000000066 32 1 0.000002230 -0.000002569 -0.000000790 33 1 0.000001622 0.000000055 0.000000804 34 1 -0.000001491 -0.000000236 -0.000000399 35 1 0.000000028 0.000001743 0.000001113 36 1 -0.000000014 0.000001495 0.000000949 37 1 0.000000944 -0.000000106 0.000000316 38 1 0.000000698 -0.000001121 -0.000000446 39 1 -0.000000958 -0.000002258 -0.000001829 40 1 -0.000000737 -0.000001134 -0.000000759 41 1 -0.000000976 -0.000000766 -0.000000560 42 1 -0.000000958 0.000000838 0.000000186 43 1 0.000000143 0.000001878 0.000001106 44 1 0.000001649 0.000000868 0.000001503 45 1 0.000001159 -0.000000184 0.000000156 46 1 -0.000001873 0.000000837 0.000000252 47 1 -0.000001842 0.000002203 0.000000823 48 1 -0.000002045 0.000001596 0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003441 RMS 0.000001188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001844 RMS 0.000000353 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 DE= 1.16D-10 DEPred=-1.72D-10 R=-6.74D-01 Trust test=-6.74D-01 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00287 0.00347 0.00483 0.00717 Eigenvalues --- 0.00873 0.00918 0.01206 0.01584 0.01776 Eigenvalues --- 0.01814 0.01886 0.01980 0.02019 0.02095 Eigenvalues --- 0.02153 0.02161 0.02177 0.02190 0.02212 Eigenvalues --- 0.02222 0.02235 0.02246 0.02251 0.02279 Eigenvalues --- 0.02283 0.02304 0.02359 0.02424 0.02453 Eigenvalues --- 0.02575 0.03309 0.03503 0.04090 0.04804 Eigenvalues --- 0.05012 0.05179 0.05436 0.05518 0.05614 Eigenvalues --- 0.05958 0.06238 0.06598 0.06859 0.07121 Eigenvalues --- 0.07825 0.08424 0.08744 0.09320 0.12622 Eigenvalues --- 0.14079 0.14669 0.14997 0.15601 0.15743 Eigenvalues --- 0.15906 0.15949 0.15986 0.15997 0.16003 Eigenvalues --- 0.16009 0.16087 0.16222 0.17157 0.18133 Eigenvalues --- 0.18277 0.19482 0.20121 0.21564 0.22030 Eigenvalues --- 0.22572 0.22974 0.23357 0.23589 0.24058 Eigenvalues --- 0.24118 0.24489 0.24652 0.24843 0.25033 Eigenvalues --- 0.25480 0.25577 0.26090 0.26495 0.26859 Eigenvalues --- 0.28862 0.29473 0.29723 0.30019 0.31550 Eigenvalues --- 0.33308 0.33563 0.34273 0.34495 0.34598 Eigenvalues --- 0.34747 0.34825 0.34911 0.35401 0.35485 Eigenvalues --- 0.35502 0.35552 0.35567 0.35597 0.35700 Eigenvalues --- 0.35965 0.36072 0.36302 0.36604 0.37924 Eigenvalues --- 0.38402 0.39346 0.39718 0.42351 0.42707 Eigenvalues --- 0.43718 0.43831 0.45531 0.45833 0.46043 Eigenvalues --- 0.46450 0.46829 0.47326 0.47446 0.48150 Eigenvalues --- 0.48286 0.48772 0.50678 0.51342 0.51619 Eigenvalues --- 0.52644 0.53417 0.54965 0.55568 0.59369 Eigenvalues --- 0.63713 0.68154 1.27859 Eigenvalue 1 is 4.98D-07 Eigenvector: D16 D15 D76 D75 D14 1 0.30764 0.28539 -0.27085 -0.23709 0.23232 D32 D30 D31 D74 D13 1 0.22942 0.21535 0.21234 -0.18502 0.17236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-6.62458225D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.08309 0.12200 0.37119 0.42564 -0.00191 Iteration 1 RMS(Cart)= 0.00002663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86068 0.00000 -0.00001 0.00000 -0.00001 1.86067 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11295 0.00000 -0.00001 0.00000 -0.00001 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90067 0.00000 0.00000 0.00000 0.00001 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93131 0.00000 0.00001 0.00000 0.00001 1.93132 A19 1.91788 0.00000 -0.00001 0.00000 -0.00001 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90808 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 0.00000 0.00000 0.00000 0.00000 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00001 0.00000 0.00001 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09959 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08326 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 -0.00001 0.00000 -0.00001 3.14149 A85 3.14190 0.00000 0.00000 0.00000 0.00001 3.14191 D1 0.00026 0.00000 -0.00001 0.00000 -0.00001 0.00025 D2 3.12762 0.00000 0.00001 0.00000 0.00001 3.12763 D3 0.00806 0.00000 0.00001 0.00000 0.00001 0.00807 D4 -3.11308 0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.26404 0.00000 0.00001 0.00001 0.00002 1.26406 D6 -0.84943 0.00000 0.00001 0.00001 0.00002 -0.84941 D7 -2.95044 0.00000 0.00001 0.00001 0.00002 -2.95042 D8 0.00509 0.00000 0.00000 0.00000 0.00000 0.00509 D9 3.08666 0.00000 -0.00001 0.00000 -0.00001 3.08665 D10 -0.00611 0.00000 0.00001 0.00000 0.00001 -0.00610 D11 -3.14020 0.00000 0.00001 0.00000 0.00001 -3.14019 D12 -3.08131 0.00000 0.00001 0.00000 0.00002 -3.08130 D13 0.06778 0.00000 0.00002 0.00000 0.00002 0.06780 D14 -1.58281 0.00000 -0.00003 0.00000 -0.00004 -1.58285 D15 2.55875 0.00000 -0.00004 -0.00001 -0.00005 2.55870 D16 0.51503 0.00000 -0.00004 -0.00001 -0.00005 0.51498 D17 1.48576 0.00000 -0.00004 -0.00001 -0.00005 1.48571 D18 -0.65586 0.00000 -0.00005 -0.00001 -0.00006 -0.65593 D19 -2.69958 0.00000 -0.00005 -0.00001 -0.00006 -2.69964 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13535 D24 0.00414 0.00000 0.00000 0.00000 0.00000 0.00413 D25 3.13789 0.00000 -0.00001 0.00000 -0.00001 3.13788 D26 -0.00853 0.00000 0.00001 0.00000 0.00001 -0.00852 D27 -3.13583 0.00000 -0.00001 0.00000 -0.00001 -3.13585 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D30 0.95247 0.00000 -0.00002 0.00000 -0.00002 0.95246 D31 3.07462 0.00000 -0.00002 0.00000 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-2.84753 D69 -0.01465 0.00000 -0.00001 0.00000 -0.00001 -0.01466 D70 3.13765 0.00000 -0.00001 0.00000 -0.00001 3.13764 D71 3.10443 0.00000 0.00000 0.00000 0.00000 3.10443 D72 -0.02645 0.00000 0.00000 0.00000 0.00000 -0.02645 D73 2.83194 0.00000 0.00002 0.00001 0.00003 2.83197 D74 -0.30744 0.00000 0.00002 0.00001 0.00003 -0.30741 D75 -0.32085 0.00000 0.00002 0.00001 0.00003 -0.32082 D76 2.82295 0.00000 0.00002 0.00001 0.00003 2.82298 D77 3.13256 0.00000 0.00001 0.00000 0.00001 3.13257 D78 -0.02758 0.00000 0.00001 0.00000 0.00001 -0.02757 D79 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D80 3.11182 0.00000 0.00001 0.00000 0.00001 3.11183 D81 -3.13620 0.00000 -0.00001 0.00000 -0.00001 -3.13621 D82 -0.00111 0.00000 -0.00001 0.00000 -0.00001 -0.00112 D83 0.00755 0.00000 -0.00001 0.00000 0.00000 0.00755 D84 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D87 -3.11601 0.00000 0.00000 0.00000 0.00000 -3.11601 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13800 0.00000 -0.00001 0.00000 -0.00001 3.13799 D90 0.00042 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 -0.00001 0.00000 -0.00001 0.00604 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D94 0.00315 0.00000 0.00001 0.00000 0.00001 0.00315 D95 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14072 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10964 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02718 0.00000 0.00000 0.00000 0.00000 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02217 0.00000 0.00000 0.00000 0.00000 -0.02217 D106 3.10870 0.00000 0.00000 0.00000 0.00000 3.10870 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 -0.00001 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.678163D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992899 7.927634 6.677165 2 9 0 -2.007179 10.812288 2.835667 3 9 0 2.411859 9.469677 -0.000256 4 8 0 1.072981 8.393454 4.471028 5 7 0 1.117289 11.169563 5.084517 6 7 0 2.151588 10.906411 5.915082 7 7 0 2.699968 12.550471 4.462610 8 7 0 -0.511362 7.358186 6.486195 9 7 0 3.789785 4.282008 11.978681 10 6 0 3.071507 11.759037 5.503604 11 6 0 1.464407 12.145032 4.227304 12 6 0 -0.104905 10.396112 5.145251 13 6 0 -0.064509 9.169014 4.193342 14 6 0 -1.365192 8.319387 4.372095 15 6 0 -1.373701 7.104175 3.433480 16 6 0 -1.499354 7.859263 5.800297 17 6 0 -2.209254 7.235652 8.040488 18 6 0 -0.890929 7.007123 7.765300 19 6 0 2.997868 4.744359 11.268497 20 6 0 0.109709 6.429038 8.681389 21 6 0 -0.108375 6.398541 10.064211 22 6 0 0.832844 5.843720 10.916368 23 6 0 2.017538 5.316278 10.389657 24 6 0 2.251311 5.349018 9.010575 25 6 0 1.300633 5.902667 8.167356 26 6 0 0.062358 9.652419 2.751273 27 6 0 1.187879 9.325568 1.997018 28 6 0 1.313109 9.799837 0.701460 29 6 0 0.352738 10.600408 0.105758 30 6 0 -0.775798 10.932649 0.846850 31 6 0 -0.899415 10.457762 2.141265 32 1 0 4.042486 11.816324 5.974900 33 1 0 0.795158 12.524380 3.468600 34 1 0 0.904884 7.946721 5.320350 35 1 0 -2.219820 8.956946 4.135780 36 1 0 -2.757765 7.022027 8.945706 37 1 0 -1.011553 6.825679 10.485808 38 1 0 0.658264 5.825581 11.985924 39 1 0 3.170043 4.940533 8.605499 40 1 0 1.475463 5.924338 7.098204 41 1 0 1.961237 8.705593 2.430008 42 1 0 0.485218 10.953984 -0.909462 43 1 0 -1.559164 11.555906 0.432585 44 1 0 -0.946183 11.045188 4.900588 45 1 0 -0.210391 10.061389 6.177540 46 1 0 -0.494474 6.482333 3.614598 47 1 0 -2.270263 6.502751 3.599898 48 1 0 -1.365004 7.426582 2.389905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904078 0.000000 3 F 8.727958 5.419683 0.000000 4 O 4.649237 4.244120 4.789909 0.000000 5 N 5.471771 3.866171 5.515472 2.843433 0.000000 6 N 5.993299 5.175616 6.092878 3.092512 1.352354 7 N 7.660523 5.274984 5.430605 4.464073 2.190559 8 N 2.553187 5.243534 7.421433 2.764565 4.375363 9 N 9.348875 12.642946 13.126520 8.980527 10.104957 10 C 7.268694 5.814402 5.997397 4.048143 2.083766 11 C 6.607257 3.970488 5.091901 3.779808 1.344189 12 C 4.096420 3.020932 5.802467 2.419221 1.447644 13 C 4.035575 2.884025 4.879453 1.404452 2.488581 14 C 2.848903 2.997885 5.891242 2.441303 3.846266 15 C 3.717711 3.809039 5.631750 2.953811 5.045625 16 C 1.733276 4.215125 7.178958 2.944355 4.279866 17 C 1.718019 6.318491 9.539346 4.985440 5.939639 18 C 2.539618 6.326657 8.790702 4.078123 5.342794 19 C 8.191633 11.531821 12.233431 7.951520 9.113804 20 C 3.986086 7.607008 9.482423 4.744888 6.035336 21 C 4.704326 8.679774 10.820210 6.054665 7.004445 22 C 6.078639 9.902027 11.610923 6.935504 7.902911 23 C 6.760640 10.171885 11.196272 6.737312 7.950843 24 C 6.292519 9.279631 9.909626 5.591470 7.111869 25 C 4.975498 7.966989 8.981551 4.463035 6.105547 26 C 5.265179 2.373901 3.622769 2.358794 2.976346 27 C 6.429378 3.622440 2.346912 2.646273 3.596936 28 C 7.599730 4.074826 1.344865 4.030535 4.596268 29 C 7.843494 3.614762 2.351546 4.944186 5.069173 30 C 6.923743 2.342259 3.608190 4.795848 4.647336 31 C 5.599876 1.354631 4.065336 3.685038 3.638198 32 H 8.069184 6.889218 6.623307 4.774477 3.125358 33 H 6.765674 3.344392 4.896723 4.259882 2.133187 34 H 4.127230 4.781762 5.735784 0.974256 3.238432 35 H 2.848819 2.275479 6.230741 3.357448 4.114860 36 H 2.453914 7.229250 10.618204 6.047989 6.864903 37 H 4.432359 8.683835 11.343193 6.555973 7.250879 38 H 6.777355 10.756349 12.650022 7.952335 8.740611 39 H 7.114991 9.724819 9.754333 5.780501 7.443919 40 H 4.914949 7.361391 7.989643 3.627751 5.629885 41 H 6.571683 4.511215 2.587097 2.247708 3.718846 42 H 8.877668 4.500901 2.596492 5.987608 6.031067 43 H 7.363065 2.555090 4.506521 5.765268 5.380812 44 H 4.130910 2.333207 6.146296 3.360541 2.075384 45 H 3.541877 3.867870 6.737320 2.709471 2.045845 46 H 4.208365 4.652260 5.517080 2.615869 5.169968 47 H 3.467285 4.384675 6.609540 3.938389 5.954724 48 H 4.613208 3.474781 4.914448 3.348087 5.237616 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472960 6.431746 0.000000 9 N 9.128726 11.227044 7.624312 0.000000 10 C 1.320052 1.359440 5.759334 9.917082 0.000000 11 C 2.203405 1.321499 5.649792 11.283544 2.088229 12 C 2.438196 3.602023 3.345495 9.962261 3.474992 13 C 3.300609 4.375967 2.955665 9.967443 4.273125 14 C 4.630469 5.868202 2.474339 10.036652 5.726762 15 C 5.748304 6.878664 3.182329 10.375292 6.761141 16 C 4.756854 6.436703 1.302944 8.885053 6.015732 17 C 6.083483 8.071491 2.305142 7.760273 7.401569 18 C 5.280593 7.384512 1.379647 6.862063 6.587629 19 C 8.206468 10.360706 6.482067 1.159855 9.079930 20 C 5.645227 7.872705 2.463315 5.387470 6.876006 21 C 6.530206 8.781285 3.726327 4.831207 7.723063 22 C 7.237595 9.493032 4.871029 3.508697 8.324698 23 C 7.161661 9.377055 5.079541 2.595298 8.154356 24 C 6.362125 8.529139 4.247541 3.509283 7.352545 25 C 5.552865 7.737996 2.868477 4.832040 6.672978 26 C 3.993377 4.276022 4.420668 11.308408 4.590004 27 C 4.333477 4.331923 5.187555 11.482204 4.665401 28 C 5.395313 4.861647 6.538617 12.796721 5.476405 29 C 6.089149 5.319247 7.208929 13.881707 6.153931 30 C 5.852969 5.269917 6.681985 13.747481 6.096723 31 C 4.873560 4.766931 5.351296 12.526104 5.363474 32 H 2.099290 2.151360 6.393274 9.637176 1.080835 33 H 3.231563 2.148729 6.123924 12.219901 3.147817 34 H 3.266151 5.015233 1.926479 8.129338 4.388803 35 H 5.106421 6.101193 3.316522 10.930760 6.141726 36 H 6.955205 8.969320 3.347914 7.718617 8.262430 37 H 6.895605 9.100964 4.065791 5.634872 8.113677 38 H 8.056053 10.295289 5.827857 3.491288 9.113184 39 H 6.623239 8.677308 4.887662 3.492290 7.491560 40 H 5.165072 7.235427 2.525460 5.645564 6.255703 41 H 4.126205 4.411381 4.937804 10.681238 4.472495 42 H 7.025201 6.026031 8.283640 14.884209 6.961639 43 H 6.652015 5.947308 7.440762 14.657189 6.870197 44 H 3.262613 3.968894 4.036980 10.875174 4.124929 45 H 2.522278 4.196034 2.737364 9.113500 3.755935 46 H 5.645027 6.909840 3.002245 9.651642 6.642904 47 H 6.656205 7.875429 3.486577 10.576384 7.732215 48 H 6.074742 6.861074 4.184850 11.331585 6.938870 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345956 1.553555 0.000000 14 C 4.760584 2.549290 1.563840 0.000000 15 C 5.839114 3.921333 2.560260 1.535516 0.000000 16 C 5.442978 2.968026 2.521217 1.506478 2.487523 17 C 7.220677 4.774850 4.810234 3.917146 4.684011 18 C 6.668068 4.355197 4.256246 3.668897 4.359719 19 C 10.329562 8.891774 8.888956 8.909404 9.277221 20 C 7.372019 5.318648 5.261216 4.931407 5.495168 21 C 8.340580 6.338514 6.491883 6.137542 6.787161 22 C 9.211351 7.410090 7.553933 7.334017 7.902607 23 C 9.214794 7.603504 7.587675 7.528119 7.942637 24 C 8.347736 6.779796 6.569713 6.589209 6.879337 25 C 7.383627 5.594614 5.322163 5.229834 5.568237 26 C 3.218312 2.512407 1.526217 2.538097 3.003534 27 C 3.605554 3.567734 2.533145 3.629265 3.682350 28 C 4.237264 4.702508 3.806443 4.778973 4.685026 29 C 4.539693 5.064352 4.351014 5.133807 5.126204 30 C 4.232714 4.383403 3.849071 4.427626 4.658900 31 C 3.575765 3.107889 2.562998 3.125091 3.625094 32 H 3.131873 4.461633 5.200924 6.636305 7.615658 33 H 1.080477 2.854960 3.538751 4.813043 5.838134 34 H 4.374201 2.655156 1.924545 2.488235 3.076055 35 H 4.872967 2.750109 2.166484 1.092115 2.154507 36 H 8.144645 5.732852 5.869255 4.953819 5.683926 37 H 8.578739 6.487801 6.781095 6.303469 7.067110 38 H 10.039000 8.262385 8.510305 8.263404 8.883016 39 H 8.601314 7.243062 6.914442 7.064469 7.216422 40 H 6.851220 5.129167 4.619270 4.608389 4.789567 41 H 3.912398 3.807800 2.725390 3.871174 3.833185 42 H 5.363187 6.108929 5.433868 6.185464 6.094075 43 H 4.887633 5.066479 4.698355 5.102197 5.371934 44 H 2.733846 1.090371 2.190337 2.808000 4.226909 45 H 3.309069 1.090316 2.180518 2.761842 4.198604 46 H 6.023187 4.220465 2.781739 2.169497 1.092031 47 H 6.795347 4.715417 3.510910 2.171545 1.092350 48 H 5.800463 4.242392 2.824843 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734910 6.613675 5.702212 0.000000 20 C 3.596570 2.537512 1.474679 4.227615 0.000000 21 C 4.716936 3.034782 2.503548 3.719592 1.400245 22 C 5.972917 4.411634 3.775464 2.453552 2.420878 23 C 6.316449 5.202726 4.266777 1.435443 2.792172 24 C 5.538474 4.939341 3.764796 2.453808 2.421005 25 C 4.155859 3.756628 2.486849 3.720129 1.399856 26 C 3.866640 6.243139 5.748636 10.259112 6.749719 27 C 4.882234 7.240980 6.555128 10.498755 7.364316 28 C 6.137908 8.534835 7.909164 11.834633 8.745840 29 C 6.585735 8.991403 8.551432 12.880092 9.539436 30 C 5.874170 8.214074 7.955373 12.694338 9.080013 31 C 4.527763 6.848248 6.598238 11.451556 7.747398 32 H 6.811814 8.020814 7.118464 8.895284 7.198241 33 H 5.697800 7.609159 7.193376 11.234725 8.049609 34 H 2.453235 4.195548 3.175779 7.072210 3.772565 35 H 2.120047 4.267284 4.329109 9.790087 5.699087 36 H 3.489722 1.079778 2.208769 6.611387 2.940053 37 H 4.822889 2.753571 2.729219 4.584752 2.161129 38 H 6.859530 5.077147 4.648624 2.675348 3.403678 39 H 6.179920 5.875682 4.633381 2.675759 3.403976 40 H 3.778628 4.023006 2.686494 4.593628 2.150926 41 H 4.904163 7.143613 6.283708 9.740886 6.905840 42 H 7.650928 10.059214 9.629278 13.898760 10.611342 43 H 6.517752 8.773107 8.654865 13.586048 9.854577 44 H 3.356426 5.095771 4.951323 9.788067 6.059555 45 H 2.579361 3.930753 3.508940 8.030042 4.423313 46 H 2.771822 4.805878 4.202488 8.590645 5.102965 47 H 2.697440 4.501079 4.416733 9.468504 5.611707 48 H 3.440354 5.716494 5.412538 10.249798 6.538550 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386121 0.000000 26 C 8.005994 9.042600 8.998320 7.905039 6.702829 27 C 8.679133 9.581446 9.338047 8.132270 7.057055 28 C 10.062332 10.964755 10.698583 9.472666 8.421857 29 C 10.818461 11.820570 11.681275 10.510825 9.378520 30 C 10.293849 11.396496 11.419786 10.343439 9.121518 31 C 8.937342 10.064419 10.147878 9.122157 7.867837 32 H 7.956411 8.389988 8.114253 7.365438 6.877206 33 H 9.046787 10.005093 10.067372 9.182575 8.135164 34 H 5.091932 5.978563 5.818514 4.709425 3.527069 35 H 6.793374 8.061471 8.385741 7.534705 6.162452 36 H 2.942628 4.261970 5.272390 5.281478 4.281285 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147641 40 H 3.395675 3.872704 3.390759 2.142451 1.083569 41 H 8.239346 9.026732 8.651395 7.392874 6.419497 42 H 11.896466 12.887432 12.720135 11.530042 10.419661 43 H 11.021407 12.176226 12.282876 11.252870 9.998212 44 H 6.996875 8.149222 8.469589 7.717662 6.493495 45 H 5.341636 6.429118 6.724706 6.024326 4.851549 46 H 6.461702 7.448855 7.319243 6.159570 4.928085 47 H 6.817035 7.974605 8.117499 7.145009 5.828643 48 H 7.844166 8.946315 8.938176 7.824785 6.542696 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378963 2.720508 2.394061 1.384308 32 H 5.560187 5.493286 6.270956 7.038432 7.091802 33 H 3.049543 3.542906 3.917712 3.899501 3.446025 34 H 3.196782 3.609133 4.993479 5.876980 5.634950 35 H 2.758420 4.040124 4.998661 5.055700 4.099471 36 H 7.296785 8.316170 9.604991 10.031188 9.209378 37 H 8.304624 9.118471 10.487284 11.129030 10.480091 38 H 10.013920 10.597577 11.981764 12.807446 12.337652 39 H 8.132131 8.174933 9.462287 10.593253 10.567486 40 H 5.898412 6.137847 7.480921 8.486486 8.320503 41 H 2.146028 1.081634 2.146001 3.402901 3.867497 42 H 3.908179 3.404864 2.147681 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752547 3.992748 4.928283 4.987526 4.058877 45 H 3.461352 4.469156 5.690072 6.121617 5.430934 46 H 3.332392 3.678432 4.770698 5.476155 5.248322 47 H 4.010199 4.743023 5.666769 5.989987 5.425559 48 H 2.668764 3.205888 3.956700 4.270965 3.875654 31 32 33 34 35 31 C 0.000000 32 H 6.400378 0.000000 33 H 2.984008 4.162694 0.000000 34 H 4.434795 5.024621 4.939229 0.000000 35 H 2.823829 7.125650 4.718243 3.491066 0.000000 36 H 7.845901 8.834840 8.538024 5.235768 5.212360 37 H 9.101428 8.414163 9.218493 5.622404 6.806252 38 H 10.990940 9.136431 10.836857 6.999281 8.928246 39 H 9.422665 7.413347 9.462693 4.996030 8.072211 40 H 7.124830 6.524333 7.562896 2.752518 5.623858 41 H 3.367016 5.155047 4.125718 3.169518 4.522619 42 H 3.386795 7.796937 4.661505 6.930391 6.062991 43 H 2.135598 7.884388 3.962091 6.556524 4.572167 44 H 2.821545 5.160971 2.696455 3.633614 2.562779 45 H 4.113804 4.605195 3.796816 2.539771 3.070243 46 H 4.258957 7.389621 6.179871 2.648061 3.061398 47 H 4.432713 8.586355 6.758259 3.889289 2.512526 48 H 3.076792 7.833452 5.640694 3.743053 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.726908 2.457403 0.000000 39 H 6.291841 4.957326 4.303442 0.000000 40 H 4.747463 4.298084 4.956549 2.472128 0.000000 41 H 8.219349 8.790192 10.065174 7.333047 5.455584 42 H 11.095115 12.212101 13.878813 11.571706 9.507925 43 H 9.719359 11.123948 13.085613 11.529315 9.238722 44 H 5.985870 7.000230 8.945420 8.242360 6.075935 45 H 4.836278 5.447280 7.241130 6.598901 4.561241 46 H 5.816741 6.899187 8.475802 6.380825 4.040732 47 H 5.393049 7.007453 8.908438 7.556024 5.157826 48 H 6.714311 8.125863 9.936820 8.085833 5.700268 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475552 5.984472 4.538682 0.000000 45 H 4.538518 7.176782 6.087470 1.771965 0.000000 46 H 3.518047 6.436038 6.082755 4.762085 4.411238 47 H 4.911898 6.909448 6.005989 4.907007 4.852960 48 H 3.563896 5.172206 4.573852 4.424166 4.756209 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319165 0.0729737 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4784824192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4360262882 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000022 0.000002 0.000008 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2953 902. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 2932 913. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001911 0.000001097 2 9 0.000000411 0.000001733 0.000001295 3 9 -0.000001598 -0.000000525 -0.000000681 4 8 -0.000000453 -0.000000518 -0.000000114 5 7 0.000001292 -0.000000217 0.000000159 6 7 0.000001965 -0.000001470 -0.000000204 7 7 0.000001819 -0.000001301 -0.000000288 8 7 -0.000000433 0.000000527 0.000000011 9 7 -0.000000138 -0.000003128 -0.000002023 10 6 0.000001856 -0.000001758 -0.000000779 11 6 0.000002166 -0.000000529 -0.000000154 12 6 0.000001158 0.000000290 0.000000395 13 6 -0.000000185 0.000000441 0.000000312 14 6 -0.000000552 0.000001354 0.000000690 15 6 -0.000001749 0.000001406 0.000000464 16 6 -0.000000261 0.000001174 0.000000546 17 6 0.000000229 0.000001278 0.000000794 18 6 -0.000000065 0.000000283 0.000000524 19 6 -0.000000055 -0.000002516 -0.000001500 20 6 -0.000000042 -0.000000296 -0.000000148 21 6 0.000000484 -0.000000409 -0.000000121 22 6 0.000000517 -0.000001125 -0.000000613 23 6 -0.000000057 -0.000001725 -0.000001115 24 6 -0.000000626 -0.000001670 -0.000001159 25 6 -0.000000507 -0.000001083 -0.000000801 26 6 -0.000000372 0.000000509 0.000000257 27 6 -0.000000750 -0.000000095 -0.000000318 28 6 -0.000001027 0.000000074 -0.000000164 29 6 -0.000000834 0.000000698 0.000000196 30 6 -0.000000263 0.000001380 0.000000762 31 6 -0.000000196 0.000001427 0.000000836 32 1 0.000002264 -0.000002435 -0.000000998 33 1 0.000001740 0.000000057 0.000000420 34 1 -0.000000390 -0.000000250 -0.000000467 35 1 -0.000000297 0.000001841 0.000001031 36 1 0.000000485 0.000001446 0.000000998 37 1 0.000000936 0.000000140 0.000000270 38 1 0.000000910 -0.000001138 -0.000000504 39 1 -0.000001005 -0.000002238 -0.000001613 40 1 -0.000001003 -0.000000938 -0.000000809 41 1 -0.000001097 -0.000000571 -0.000000604 42 1 -0.000000987 0.000000801 0.000000300 43 1 -0.000000100 0.000001904 0.000001211 44 1 0.000001403 0.000000899 0.000000810 45 1 0.000001195 0.000000200 0.000000520 46 1 -0.000001943 0.000000749 0.000000030 47 1 -0.000001976 0.000001924 0.000000742 48 1 -0.000001890 0.000001492 0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003128 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000346 RMS 0.000000064 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 DE= -1.72D-10 DEPred=-1.68D-10 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00029 0.00289 0.00346 0.00554 Eigenvalues --- 0.00722 0.00816 0.01252 0.01568 0.01696 Eigenvalues --- 0.01739 0.01792 0.01871 0.02017 0.02079 Eigenvalues --- 0.02085 0.02148 0.02170 0.02177 0.02188 Eigenvalues --- 0.02217 0.02225 0.02245 0.02252 0.02266 Eigenvalues --- 0.02291 0.02323 0.02383 0.02482 0.02527 Eigenvalues --- 0.02722 0.03024 0.03558 0.04120 0.04549 Eigenvalues --- 0.04693 0.04985 0.05175 0.05464 0.05614 Eigenvalues --- 0.05857 0.06199 0.06655 0.06792 0.07794 Eigenvalues --- 0.08158 0.08503 0.08665 0.09252 0.12361 Eigenvalues --- 0.13841 0.14405 0.15071 0.15382 0.15689 Eigenvalues --- 0.15910 0.15930 0.15991 0.15993 0.15998 Eigenvalues --- 0.16016 0.16083 0.16169 0.16681 0.17885 Eigenvalues --- 0.18396 0.19250 0.20537 0.21161 0.22031 Eigenvalues --- 0.22242 0.22886 0.23268 0.23684 0.23997 Eigenvalues --- 0.24333 0.24576 0.24725 0.24975 0.25105 Eigenvalues --- 0.25353 0.25531 0.26058 0.26813 0.27123 Eigenvalues --- 0.27757 0.29109 0.29677 0.30541 0.31045 Eigenvalues --- 0.32633 0.33682 0.33743 0.34468 0.34638 Eigenvalues --- 0.34723 0.34884 0.34916 0.35242 0.35498 Eigenvalues --- 0.35510 0.35557 0.35574 0.35656 0.35733 Eigenvalues --- 0.35917 0.36052 0.36287 0.36449 0.37386 Eigenvalues --- 0.38894 0.40860 0.41049 0.42402 0.42594 Eigenvalues --- 0.43669 0.44072 0.45218 0.45736 0.46378 Eigenvalues --- 0.46765 0.47316 0.47801 0.47966 0.48213 Eigenvalues --- 0.48734 0.49694 0.50256 0.51944 0.52078 Eigenvalues --- 0.52502 0.53194 0.55447 0.56142 0.59577 Eigenvalues --- 0.63359 0.70089 1.28742 Eigenvalue 1 is 1.68D-08 Eigenvector: D65 D36 D67 D33 D63 1 -0.24602 0.24503 -0.24416 0.24176 -0.23798 D37 D34 D38 D35 D30 1 0.22771 0.22444 0.21986 0.21659 0.21273 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-2.25013179D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.92026 0.11122 0.18796 -0.08445 -0.13499 Iteration 1 RMS(Cart)= 0.00011154 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 3.27542 0.00000 0.00000 0.00001 0.00002 3.27543 R2 3.24659 0.00000 0.00000 -0.00001 -0.00001 3.24657 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00001 0.00001 2.54143 R5 2.65403 0.00000 0.00000 0.00001 0.00001 2.65404 R6 1.84108 0.00000 0.00000 0.00001 0.00001 1.84109 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49453 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 -0.00001 -0.00001 2.46220 R14 2.60715 0.00000 0.00000 0.00001 0.00001 2.60717 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00002 0.00002 2.93581 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 -0.00002 -0.00002 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 -0.00001 -0.00001 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 -0.00001 -0.00001 2.78673 R32 2.71259 0.00000 0.00000 0.00001 0.00001 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64534 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00001 0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00001 0.00001 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86068 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11294 0.00000 0.00000 -0.00001 -0.00001 2.11293 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 -0.00001 -0.00001 1.78570 A8 1.95768 0.00000 0.00000 -0.00001 -0.00001 1.95767 A9 2.00895 0.00000 0.00000 0.00001 0.00001 2.00896 A10 2.12276 0.00000 0.00000 -0.00001 -0.00001 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00001 0.00001 1.92895 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20984 A15 1.95449 0.00000 0.00000 0.00003 0.00003 1.95453 A16 1.90068 0.00000 0.00000 -0.00001 -0.00001 1.90067 A17 1.86025 0.00000 0.00000 0.00001 0.00001 1.86026 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 -0.00001 -0.00001 1.91786 A20 1.89710 0.00000 0.00000 -0.00002 -0.00002 1.89708 A21 1.91356 0.00000 0.00000 0.00001 0.00001 1.91357 A22 1.92945 0.00000 0.00000 -0.00001 -0.00001 1.92943 A23 1.86962 0.00000 0.00000 0.00001 0.00001 1.86963 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00000 -0.00001 -0.00001 1.92752 A27 1.94411 0.00000 0.00000 -0.00001 -0.00001 1.94410 A28 1.92663 0.00000 0.00000 -0.00001 -0.00001 1.92663 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88490 A30 1.91484 0.00000 0.00000 0.00001 0.00001 1.91485 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 -0.00001 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92284 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92532 A35 1.92877 0.00000 0.00000 -0.00001 -0.00001 1.92875 A36 1.89867 0.00000 0.00000 0.00001 0.00001 1.89868 A37 1.89666 0.00000 0.00000 0.00001 0.00001 1.89667 A38 1.89084 0.00000 0.00000 0.00001 0.00001 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 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-0.00005 -0.00878 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000605 0.000006 NO RMS Displacement 0.000112 0.000004 NO Predicted change in Energy=-4.025182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992866 7.927588 6.677117 2 9 0 -2.007113 10.812345 2.835805 3 9 0 2.411801 9.469762 -0.000321 4 8 0 1.073035 8.393389 4.470988 5 7 0 1.117279 11.169608 5.084509 6 7 0 2.151687 10.906422 5.914926 7 7 0 2.699861 12.550584 4.462479 8 7 0 -0.511316 7.358150 6.486192 9 7 0 3.789634 4.281887 11.978795 10 6 0 3.071537 11.759089 5.503380 11 6 0 1.464290 12.145107 4.227286 12 6 0 -0.104849 10.396056 5.145287 13 6 0 -0.064456 9.168974 4.193338 14 6 0 -1.365126 8.319338 4.372072 15 6 0 -1.373603 7.104135 3.433449 16 6 0 -1.499296 7.859218 5.800276 17 6 0 -2.209243 7.235636 8.040461 18 6 0 -0.890911 7.007113 7.765302 19 6 0 2.997754 4.744288 11.268600 20 6 0 0.109703 6.429042 8.681415 21 6 0 -0.108374 6.398633 10.064240 22 6 0 0.832813 5.843804 10.916423 23 6 0 2.017475 5.316260 10.389732 24 6 0 2.251251 5.348927 9.010645 25 6 0 1.300603 5.902594 8.167404 26 6 0 0.062381 9.652419 2.751281 27 6 0 1.187873 9.325579 1.996979 28 6 0 1.313069 9.799900 0.701438 29 6 0 0.352687 10.600498 0.105792 30 6 0 -0.775829 10.932716 0.846924 31 6 0 -0.899403 10.457791 2.141331 32 1 0 4.042563 11.816384 5.974580 33 1 0 0.794934 12.524504 3.468704 34 1 0 0.904935 7.946608 5.320289 35 1 0 -2.219761 8.956881 4.135751 36 1 0 -2.757783 7.022016 8.945664 37 1 0 -1.011523 6.825843 10.485824 38 1 0 0.658235 5.825735 11.985980 39 1 0 3.169958 4.940370 8.605586 40 1 0 1.475435 5.924211 7.098251 41 1 0 1.961237 8.705573 2.429918 42 1 0 0.485138 10.954099 -0.909423 43 1 0 -1.559206 11.555990 0.432705 44 1 0 -0.946191 11.045083 4.900713 45 1 0 -0.210259 10.061288 6.177569 46 1 0 -0.494380 6.482294 3.614586 47 1 0 -2.270171 6.502713 3.599834 48 1 0 -1.364874 7.426565 2.389882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903999 0.000000 3 F 8.727938 5.419681 0.000000 4 O 4.649250 4.244112 4.789935 0.000000 5 N 5.471781 3.866024 5.515502 2.843546 0.000000 6 N 5.993397 5.175467 6.092766 3.092536 1.352353 7 N 7.660538 5.274765 5.430564 4.464180 2.190566 8 N 2.553194 5.243491 7.421480 2.764586 4.375414 9 N 9.348862 12.642920 13.126754 8.980619 10.105115 10 C 7.268771 5.814204 5.997249 4.048182 2.083762 11 C 6.607221 3.970279 5.091946 3.779928 1.344190 12 C 4.096398 3.020864 5.802485 2.419248 1.447644 13 C 4.035564 2.884005 4.879457 1.404460 2.488618 14 C 2.848900 2.997891 5.891221 2.441290 3.846289 15 C 3.717723 3.809113 5.631718 2.953760 5.045648 16 C 1.733284 4.215083 7.178959 2.944356 4.279891 17 C 1.718013 6.318398 9.539368 4.985467 5.939658 18 C 2.539613 6.326582 8.790759 4.078156 5.342831 19 C 8.191620 11.531784 12.233643 7.951604 9.113940 20 C 3.986074 7.606933 9.482520 4.744931 6.035388 21 C 4.704317 8.679651 10.820282 6.054688 7.004437 22 C 6.078626 9.901918 11.611032 6.935540 7.902931 23 C 6.760626 10.171828 11.196440 6.737375 7.950938 24 C 6.292504 9.279615 9.909822 5.591550 7.112015 25 C 4.975482 7.966969 8.981714 4.463109 6.105676 26 C 5.265145 2.373895 3.622769 2.358807 2.976345 27 C 6.429358 3.622436 2.346913 2.646296 3.596980 28 C 7.599694 4.074822 1.344868 4.030557 4.596275 29 C 7.843435 3.614762 2.351548 4.944205 5.069133 30 C 6.923669 2.342263 3.608192 4.795865 4.647268 31 C 5.599809 1.354631 4.065335 3.685046 3.638130 32 H 8.069296 6.889019 6.623101 4.774492 3.125353 33 H 6.765573 3.344176 4.896922 4.260050 2.133185 34 H 4.127250 4.781750 5.735812 0.974261 3.238582 35 H 2.848802 2.275484 6.230691 3.357442 4.114868 36 H 2.453901 7.229141 10.618225 6.048021 6.864921 37 H 4.432360 8.683674 11.343223 6.555978 7.250814 38 H 6.777341 10.756211 12.650112 7.952359 8.740595 39 H 7.114975 9.724842 9.754580 5.780600 7.444117 40 H 4.914935 7.361416 7.989833 3.627848 5.630064 41 H 6.571688 4.511212 2.587094 2.247738 3.718950 42 H 8.877604 4.500904 2.596489 5.987627 6.031025 43 H 7.362971 2.555096 4.506524 5.765280 5.380720 44 H 4.130770 2.333146 6.146371 3.360568 2.075379 45 H 3.541910 3.867837 6.737317 2.709456 2.045852 46 H 4.208372 4.652334 5.517102 2.615817 5.170013 47 H 3.467308 4.384731 6.609490 3.938349 5.954745 48 H 4.613216 3.474885 4.914367 3.348008 5.237602 6 7 8 9 10 6 N 0.000000 7 N 2.261275 0.000000 8 N 4.473049 6.431830 0.000000 9 N 9.128956 11.227375 7.624320 0.000000 10 C 1.320051 1.359442 5.759429 9.917419 0.000000 11 C 2.203402 1.321500 5.649834 11.283764 2.088222 12 C 2.438190 3.602029 3.345461 9.962272 3.474984 13 C 3.300588 4.375976 2.955663 9.967495 4.273097 14 C 4.630483 5.868196 2.474343 10.036672 5.726755 15 C 5.748285 6.878649 3.182342 10.375308 6.761100 16 C 4.756918 6.436732 1.302940 8.885053 6.015783 17 C 6.083608 8.071550 2.305150 7.760259 7.401692 18 C 5.280711 7.384602 1.379653 6.862061 6.587758 19 C 8.206677 10.360998 6.482074 1.159855 9.080233 20 C 5.645361 7.872840 2.463313 5.387474 6.876174 21 C 6.530302 8.781367 3.726320 4.831211 7.723196 22 C 7.237714 9.493163 4.871024 3.508704 8.324873 23 C 7.161830 9.377282 5.079540 2.595302 8.154601 24 C 6.362323 8.529416 4.247543 3.509289 7.352820 25 C 5.553044 7.738227 2.868478 4.832046 6.673212 26 C 3.993291 4.275963 4.420674 11.308494 4.589894 27 C 4.333394 4.331911 5.187586 11.482361 4.665298 28 C 5.395194 4.861571 6.538646 12.796898 5.476246 29 C 6.089008 5.319095 7.208940 13.881845 6.153733 30 C 5.852835 5.269739 6.681978 13.747564 6.096532 31 C 4.873442 4.766782 5.351280 12.526154 5.363312 32 H 2.099286 2.151360 6.393388 9.637593 1.080835 33 H 3.231559 2.148724 6.123948 12.220090 3.147808 34 H 3.266265 5.015395 1.926494 8.129414 4.388929 35 H 5.106440 6.101158 3.316518 10.930770 6.141711 36 H 6.955349 8.969386 3.347925 7.718604 8.262575 37 H 6.895661 9.100973 4.065786 5.634872 8.113757 38 H 8.056146 10.295382 5.827848 3.491300 9.113332 39 H 6.623467 8.677654 4.887666 3.492297 7.491882 40 H 5.165269 7.235698 2.525467 5.645569 6.255953 41 H 4.126171 4.411460 4.937856 10.681436 4.472459 42 H 7.025054 6.025868 8.283651 14.884362 6.961430 43 H 6.651872 5.947095 7.440741 14.657245 6.869991 44 H 3.262622 3.968913 4.036871 10.875113 4.124943 45 H 2.522305 4.196061 2.737305 9.113443 3.755961 46 H 5.645011 6.909865 3.002254 9.651660 6.642881 47 H 6.656210 7.875411 3.486604 10.576402 7.732193 48 H 6.074664 6.860998 4.184854 11.331602 6.938759 11 12 13 14 15 11 C 0.000000 12 C 2.522717 0.000000 13 C 3.345980 1.553566 0.000000 14 C 4.760574 2.549297 1.563832 0.000000 15 C 5.839110 3.921335 2.560246 1.535514 0.000000 16 C 5.442975 2.968002 2.521205 1.506478 2.487533 17 C 7.220668 4.774805 4.810225 3.917144 4.684031 18 C 6.668096 4.355147 4.256242 3.668899 4.359743 19 C 10.329750 8.891770 8.888999 8.909422 9.277243 20 C 7.372080 5.318593 5.261216 4.931407 5.495188 21 C 8.340579 6.338414 6.491857 6.137532 6.787188 22 C 9.211391 7.410007 7.553920 7.334012 7.902633 23 C 9.214928 7.603472 7.587696 7.528127 7.942655 24 C 8.347927 6.779801 6.569757 6.589225 6.879348 25 C 7.383785 5.594612 5.322201 5.229847 5.568250 26 C 3.218297 2.512414 1.526216 2.538079 3.003523 27 C 3.605609 3.567757 2.533149 3.629241 3.682311 28 C 4.237271 4.702519 3.806443 4.778948 4.685001 29 C 4.539624 5.064350 4.351011 5.133782 5.126200 30 C 4.232596 4.383394 3.849068 4.427605 4.658914 31 C 3.575652 3.107874 2.562990 3.125074 3.625113 32 H 3.131866 4.461623 5.200885 6.636298 7.615608 33 H 1.080476 2.854966 3.538817 4.813040 5.838167 34 H 4.374348 2.655199 1.924556 2.488216 3.075981 35 H 4.872925 2.750135 2.166481 1.092112 2.154502 36 H 8.144633 5.732806 5.869245 4.953814 5.683944 37 H 8.578666 6.487666 6.781046 6.303453 7.067146 38 H 10.039000 8.262276 8.510276 8.263391 8.883043 39 H 8.601572 7.243103 6.914511 7.064492 7.216427 40 H 6.851431 5.129207 4.619337 4.608413 4.789573 41 H 3.912529 3.807843 2.725403 3.871153 3.833123 42 H 5.363116 6.108929 5.433865 6.185437 6.094068 43 H 4.887477 5.066461 4.698349 5.102175 5.371957 44 H 2.733857 1.090371 2.190347 2.807962 4.226891 45 H 3.309081 1.090315 2.180517 2.761870 4.198609 46 H 6.023225 4.220463 2.781733 2.169497 1.092030 47 H 6.795329 4.715417 3.510893 2.171540 1.092349 48 H 5.800419 4.242381 2.824807 2.173965 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.226554 1.365991 0.000000 19 C 7.734909 6.613661 5.702210 0.000000 20 C 3.596560 2.537504 1.474672 4.227619 0.000000 21 C 4.716922 3.034782 2.503543 3.719594 1.400245 22 C 5.972904 4.411627 3.775457 2.453555 2.420878 23 C 6.316440 5.202713 4.266770 1.435447 2.792172 24 C 5.538468 4.939325 3.764790 2.453817 2.421005 25 C 4.155852 3.756611 2.486842 3.720136 1.399856 26 C 3.866623 6.243119 5.748636 10.259185 6.749732 27 C 4.882228 7.240989 6.555164 10.498897 7.364377 28 C 6.137897 8.534833 7.909194 11.834791 8.745902 29 C 6.585711 8.991370 8.551435 12.880211 9.539465 30 C 5.874137 8.214015 7.955347 12.694404 9.080005 31 C 4.527729 6.848189 6.598204 11.451593 7.747375 32 H 6.811882 8.020984 7.118633 8.895662 7.198458 33 H 5.697772 7.609084 7.193360 11.234881 8.049631 34 H 2.453232 4.195583 3.175815 7.072280 3.772608 35 H 2.120042 4.267265 4.329096 9.790094 5.699073 36 H 3.489723 1.079779 2.208775 6.611375 2.940055 37 H 4.822878 2.753591 2.729221 4.584748 2.161132 38 H 6.859514 5.077142 4.648616 2.675352 3.403677 39 H 6.179917 5.875663 4.633376 2.675770 3.403977 40 H 3.778626 4.022990 2.686491 4.593635 2.150927 41 H 4.904173 7.143655 6.283776 9.741070 6.905938 42 H 7.650903 10.059178 9.629281 13.898893 10.611374 43 H 6.517708 8.773024 8.654818 13.586087 9.854545 44 H 3.356318 5.095606 4.951174 9.787987 6.059410 45 H 2.579356 3.930727 3.508870 8.029971 4.423215 46 H 2.771825 4.805897 4.202513 8.590669 5.102990 47 H 2.697462 4.501117 4.416775 9.468530 5.611746 48 H 3.440356 5.716507 5.412553 10.249818 6.538564 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407637 1.399689 0.000000 24 C 2.789225 2.426697 1.399142 0.000000 25 C 2.414385 2.789155 2.407579 1.386122 0.000000 26 C 8.005975 9.042602 8.998366 7.905114 6.702892 27 C 8.679168 9.581507 9.338156 8.132406 7.057171 28 C 10.062364 10.964818 10.698703 9.472817 8.421983 29 C 10.818452 11.820591 11.681357 10.510944 9.378615 30 C 10.293799 11.396471 11.419821 10.343513 9.121574 31 C 8.937280 10.064377 10.147888 9.122203 7.867871 32 H 7.956608 8.390232 8.114564 7.365765 6.877480 33 H 9.046732 10.005084 10.067473 9.182749 8.135304 34 H 5.091963 5.978603 5.818567 4.709484 3.527125 35 H 6.793347 8.061449 8.385736 7.534711 6.162455 36 H 2.942649 4.261978 5.272383 5.281465 4.281271 37 H 1.084398 2.133399 3.385692 3.873388 3.401968 38 H 2.146856 1.083862 2.157570 3.408470 3.872992 39 H 3.873199 3.408579 2.157009 1.083981 2.147643 40 H 3.395676 3.872708 3.390761 2.142450 1.083569 41 H 8.239425 9.026839 8.651545 7.393047 6.419647 42 H 11.896461 12.887459 12.720227 11.530171 10.419763 43 H 11.021329 12.176171 12.282884 11.252922 9.998247 44 H 6.996673 8.149044 8.469478 7.717601 6.493423 45 H 5.341501 6.428989 6.724612 6.024259 4.851482 46 H 6.461735 7.448887 7.319265 6.159582 4.928099 47 H 6.817092 7.974656 8.117530 7.145023 5.828659 48 H 7.844183 8.946332 8.938192 7.824797 6.542707 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405790 1.385309 0.000000 29 C 2.825198 2.428898 1.384949 0.000000 30 C 2.443017 2.785973 2.380743 1.390394 0.000000 31 C 1.394880 2.378963 2.720504 2.394057 1.384310 32 H 5.560059 5.493148 6.270755 7.038198 7.091588 33 H 3.049623 3.543092 3.917868 3.899558 3.445985 34 H 3.196794 3.609155 4.993500 5.876996 5.634962 35 H 2.758388 4.040081 4.998607 5.055644 4.099420 36 H 7.296761 8.316178 9.604985 10.031145 9.209305 37 H 8.304575 9.118471 10.487276 11.128978 10.479998 38 H 10.013901 10.597620 11.981806 12.807442 12.337600 39 H 8.132240 8.175108 9.462485 10.593420 10.567605 40 H 5.898509 6.137994 7.481079 8.486619 8.320601 41 H 2.146030 1.081635 2.146000 3.402900 3.867501 42 H 3.908177 3.404862 2.147677 1.083162 2.162233 43 H 3.410120 3.868867 3.377282 2.162214 1.083386 44 H 2.752596 3.992817 4.928351 4.987585 4.058922 45 H 3.461352 4.469158 5.690067 6.121612 5.430933 46 H 3.332412 3.678437 4.770725 5.476200 5.248374 47 H 4.010172 4.742971 5.666722 5.989953 5.425541 48 H 2.668725 3.205799 3.956632 4.270940 3.875666 31 32 33 34 35 31 C 0.000000 32 H 6.400203 0.000000 33 H 2.983957 4.162685 0.000000 34 H 4.434799 5.024736 4.939393 0.000000 35 H 2.823790 7.125640 4.718185 3.491061 0.000000 36 H 7.845831 8.835044 8.537931 5.235811 5.212335 37 H 9.101329 8.414309 9.218352 5.622427 6.806217 38 H 10.990873 9.136656 10.836798 6.999315 8.928216 39 H 9.422750 7.413717 9.462949 4.996096 8.072228 40 H 7.124904 6.524606 7.563106 2.752582 5.623875 41 H 3.367017 5.154968 4.125963 3.169550 4.522584 42 H 3.386794 7.796685 4.661560 6.930407 6.062931 43 H 2.135599 7.884161 3.961979 6.556531 4.572116 44 H 2.821576 5.160984 2.696452 3.633628 2.562759 45 H 4.113800 4.605221 3.796814 2.539776 3.070315 46 H 4.259002 7.389583 6.179961 2.647965 3.061394 47 H 4.432705 8.586333 6.758256 3.889228 2.512506 48 H 3.076812 7.833323 5.640710 3.742962 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336664 0.000000 38 H 4.726922 2.457392 0.000000 39 H 6.291822 4.957328 4.303451 0.000000 40 H 4.747446 4.298088 4.956552 2.472127 0.000000 41 H 8.219395 8.790240 10.065267 7.333255 5.455759 42 H 11.095068 12.212049 13.878814 11.571888 9.508065 43 H 9.719257 11.123823 13.085527 11.529414 9.238803 44 H 5.985696 6.999980 8.945210 8.242347 6.075918 45 H 4.836259 5.447127 7.240983 6.598859 4.561209 46 H 5.816759 6.899230 8.475838 6.380829 4.040736 47 H 5.393083 7.007530 8.908497 7.556023 5.157825 48 H 6.714323 8.125885 9.936837 8.085843 5.700278 41 42 43 44 45 41 H 0.000000 42 H 4.287882 0.000000 43 H 4.950480 2.518516 0.000000 44 H 4.475630 5.984535 4.538712 0.000000 45 H 4.538529 7.176778 6.087467 1.771951 0.000000 46 H 3.518020 6.436082 6.082813 4.762068 4.411214 47 H 4.911833 6.909410 6.005978 4.906967 4.852980 48 H 3.563773 5.172180 4.573888 4.424165 4.756204 46 47 48 46 H 0.000000 47 H 1.775970 0.000000 48 H 1.774630 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319221 0.0729725 0.0655461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4775483901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4350921907 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000013 0.000015 -0.000023 Rot= 1.000000 -0.000001 0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1837. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1332 711. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1837. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 2803 2684. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001785 0.000003711 -0.000002912 2 9 -0.000001622 0.000000382 -0.000000691 3 9 -0.000003711 0.000000018 0.000000201 4 8 -0.000003132 0.000002720 0.000001840 5 7 0.000003184 -0.000009814 -0.000006226 6 7 0.000003596 0.000000365 0.000000480 7 7 -0.000000066 -0.000009276 -0.000000452 8 7 -0.000001225 0.000000216 0.000005041 9 7 -0.000001229 -0.000002495 -0.000002326 10 6 0.000004742 0.000001798 0.000003085 11 6 -0.000001435 0.000007291 0.000003366 12 6 -0.000002139 -0.000001190 0.000001049 13 6 0.000005065 0.000003230 0.000001708 14 6 -0.000000554 0.000000352 0.000003807 15 6 -0.000002245 0.000002170 0.000000878 16 6 -0.000007645 0.000000794 -0.000001246 17 6 -0.000000040 0.000001201 0.000001675 18 6 0.000000469 -0.000000255 -0.000003091 19 6 0.000000132 -0.000001252 -0.000003820 20 6 0.000001937 -0.000000366 0.000001926 21 6 0.000000354 -0.000000612 0.000000165 22 6 0.000004432 -0.000002984 -0.000002657 23 6 -0.000001224 -0.000002433 0.000000236 24 6 -0.000001701 -0.000001099 0.000002366 25 6 0.000001056 -0.000002430 -0.000000894 26 6 0.000001174 0.000000726 0.000000291 27 6 -0.000000784 -0.000000338 0.000000404 28 6 0.000001953 -0.000001350 -0.000001128 29 6 -0.000001648 -0.000000160 -0.000002191 30 6 -0.000000286 0.000000950 0.000003194 31 6 0.000001139 0.000004244 0.000001514 32 1 0.000002784 -0.000002828 -0.000001630 33 1 0.000001280 -0.000000906 -0.000001740 34 1 0.000000082 0.000003420 -0.000003390 35 1 -0.000001473 0.000003205 0.000000577 36 1 0.000002364 0.000001254 0.000001368 37 1 -0.000000328 0.000000698 -0.000000490 38 1 0.000001097 -0.000001677 -0.000000331 39 1 -0.000001019 -0.000002254 -0.000001533 40 1 -0.000001497 -0.000000941 -0.000000509 41 1 -0.000001143 -0.000000273 -0.000000091 42 1 -0.000001038 0.000001268 0.000000645 43 1 0.000000027 0.000002400 0.000001043 44 1 0.000001970 0.000000549 -0.000001100 45 1 0.000003052 0.000000211 0.000001190 46 1 -0.000002252 0.000000556 -0.000000406 47 1 -0.000002292 0.000001105 0.000000479 48 1 -0.000001949 0.000000099 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009814 RMS 0.000002444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007119 RMS 0.000001511 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 DE= 1.94D-09 DEPred=-4.03D-11 R=-4.83D+01 Trust test=-4.83D+01 RLast= 4.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00000 0.00013 0.00277 0.00441 0.00701 Eigenvalues --- 0.00794 0.00913 0.01189 0.01315 0.01585 Eigenvalues --- 0.01780 0.01821 0.01921 0.01967 0.02011 Eigenvalues --- 0.02110 0.02133 0.02156 0.02176 0.02187 Eigenvalues --- 0.02205 0.02219 0.02241 0.02245 0.02270 Eigenvalues --- 0.02303 0.02308 0.02403 0.02438 0.02528 Eigenvalues --- 0.02587 0.02711 0.03240 0.03962 0.04464 Eigenvalues --- 0.04923 0.05024 0.05203 0.05526 0.05589 Eigenvalues --- 0.05861 0.06082 0.06604 0.06846 0.07233 Eigenvalues --- 0.08071 0.08381 0.08678 0.09163 0.11924 Eigenvalues --- 0.14188 0.14656 0.14938 0.15396 0.15659 Eigenvalues --- 0.15758 0.15881 0.15988 0.15995 0.16004 Eigenvalues --- 0.16018 0.16089 0.16111 0.17030 0.18096 Eigenvalues --- 0.18988 0.19374 0.20112 0.21510 0.22014 Eigenvalues --- 0.22388 0.22861 0.23137 0.23399 0.24059 Eigenvalues --- 0.24133 0.24362 0.24654 0.24903 0.25037 Eigenvalues --- 0.25335 0.25532 0.25680 0.26531 0.27242 Eigenvalues --- 0.28186 0.29359 0.29528 0.30301 0.31907 Eigenvalues --- 0.32435 0.33439 0.34070 0.34428 0.34602 Eigenvalues --- 0.34620 0.34793 0.35049 0.35212 0.35326 Eigenvalues --- 0.35500 0.35515 0.35566 0.35583 0.35623 Eigenvalues --- 0.35957 0.36055 0.36151 0.36419 0.37410 Eigenvalues --- 0.38422 0.39364 0.40639 0.41683 0.42499 Eigenvalues --- 0.43190 0.44457 0.44883 0.45409 0.46107 Eigenvalues --- 0.46484 0.46873 0.47370 0.47539 0.47874 Eigenvalues --- 0.48086 0.48766 0.50501 0.50794 0.52051 Eigenvalues --- 0.52446 0.52858 0.54740 0.56163 0.59636 Eigenvalues --- 0.63658 0.67276 1.25533 Eigenvalue 1 is 3.44D-08 Eigenvector: D36 D37 D38 D33 D34 1 0.30129 0.29154 0.27751 0.26596 0.25622 D35 D17 D30 D31 D73 1 0.24218 0.20959 0.20631 0.19657 -0.19475 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-1.16223010D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01505 0.91321 0.14197 -0.12111 0.05088 Iteration 1 RMS(Cart)= 0.00006132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27543 0.00000 -0.00002 -0.00002 -0.00003 3.27540 R2 3.24657 0.00000 0.00001 0.00000 0.00001 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 -0.00001 -0.00001 -0.00002 2.54142 R5 2.65404 -0.00001 -0.00001 -0.00001 -0.00002 2.65402 R6 1.84109 0.00000 -0.00001 -0.00001 -0.00002 1.84107 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00001 0.00001 2.54016 R9 2.73565 0.00000 0.00000 0.00001 0.00001 2.73566 R10 2.49453 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49727 0.00000 0.00000 -0.00001 -0.00001 2.49726 R13 2.46220 0.00000 0.00001 0.00001 0.00001 2.46221 R14 2.60717 0.00000 -0.00001 0.00000 -0.00001 2.60715 R15 2.19181 0.00000 0.00000 -0.00001 -0.00001 2.19180 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 -0.00001 -0.00002 0.00001 -0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95521 0.00000 0.00001 0.00000 0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00001 0.00001 2.90172 R24 2.84683 0.00000 0.00000 0.00000 -0.00001 2.84683 R25 2.06379 0.00000 0.00001 0.00000 0.00001 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78673 0.00000 0.00001 0.00000 0.00001 2.78674 R32 2.71260 0.00000 -0.00001 0.00001 0.00001 2.71261 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61840 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 -0.00001 0.00001 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00001 2.04821 R39 2.64400 0.00000 -0.00001 0.00000 -0.00001 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00001 2.63595 R45 2.61785 0.00000 0.00000 0.00001 0.00001 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 -0.00001 -0.00001 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86068 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11293 0.00000 0.00001 0.00000 0.00001 2.11294 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 -0.00001 0.00000 1.78836 A7 1.78570 0.00000 0.00001 0.00000 0.00002 1.78572 A8 1.95767 0.00000 0.00001 0.00000 0.00000 1.95767 A9 2.00896 0.00000 -0.00001 0.00000 -0.00001 2.00895 A10 2.12276 0.00000 0.00001 0.00000 0.00001 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92895 0.00000 -0.00001 0.00000 -0.00001 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20984 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95453 -0.00001 -0.00003 0.00000 -0.00003 1.95450 A16 1.90067 0.00000 0.00001 0.00001 0.00001 1.90069 A17 1.86026 0.00000 -0.00001 -0.00001 -0.00002 1.86024 A18 1.93132 0.00000 0.00000 0.00001 0.00001 1.93133 A19 1.91786 0.00000 0.00001 -0.00003 -0.00002 1.91784 A20 1.89708 0.00000 0.00002 0.00002 0.00004 1.89712 A21 1.91357 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2.14635 0.00000 0.00001 0.00000 0.00002 2.14636 A41 2.15197 0.00000 -0.00001 -0.00001 -0.00002 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00001 0.00000 0.00001 2.10974 A44 2.24728 0.00000 -0.00001 0.00001 0.00000 2.24728 A45 1.99295 0.00000 -0.00001 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 -0.00001 -0.00001 2.11336 A49 2.09043 0.00000 0.00000 0.00001 0.00001 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 -0.00001 0.00000 -0.00001 2.10028 A53 2.07644 0.00000 0.00001 0.00000 0.00001 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 -0.00001 2.09597 A57 2.09184 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09288 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08789 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09959 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10632 A64 2.08526 0.00000 0.00000 0.00001 0.00000 2.08526 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A66 2.09924 0.00000 -0.00001 0.00000 -0.00001 2.09923 A67 2.13975 0.00000 0.00001 0.00000 0.00001 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00000 -0.00001 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10252 0.00000 0.00000 0.00000 0.00001 2.10253 A77 2.11864 0.00000 0.00000 0.00000 -0.00001 2.11864 A78 2.08162 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-3.14021 D12 -3.08122 0.00000 -0.00008 0.00001 -0.00007 -3.08129 D13 0.06796 0.00000 -0.00017 0.00000 -0.00017 0.06779 D14 -1.58275 0.00000 -0.00010 0.00007 -0.00003 -1.58278 D15 2.55879 0.00000 -0.00008 0.00004 -0.00004 2.55875 D16 0.51510 0.00000 -0.00010 0.00002 -0.00008 0.51501 D17 1.48566 0.00000 0.00005 0.00005 0.00010 1.48577 D18 -0.65599 0.00000 0.00007 0.00003 0.00010 -0.65589 D19 -2.69968 0.00000 0.00004 0.00001 0.00005 -2.69963 D20 -0.00262 0.00000 0.00000 -0.00001 -0.00001 -0.00263 D21 3.13196 0.00000 0.00004 0.00001 0.00004 3.13200 D22 -0.00089 0.00000 0.00003 0.00001 0.00004 -0.00086 D23 -3.13535 0.00000 -0.00001 0.00000 -0.00001 -3.13536 D24 0.00418 0.00000 -0.00005 -0.00001 -0.00005 0.00413 D25 3.13784 0.00000 0.00004 0.00001 0.00005 3.13789 D26 -0.00854 0.00000 0.00002 0.00001 0.00002 -0.00852 D27 -3.13586 0.00000 0.00002 -0.00002 0.00000 -3.13586 D28 0.01517 0.00000 -0.00002 -0.00001 -0.00002 0.01514 D29 -3.13631 0.00000 0.00000 0.00001 0.00001 -3.13630 D30 0.95255 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0.00001 -0.00002 -0.00001 1.36141 D67 0.30963 0.00000 0.00001 -0.00005 -0.00004 0.30959 D68 -2.84754 0.00000 0.00001 -0.00002 -0.00002 -2.84755 D69 -0.01467 0.00000 0.00001 0.00000 0.00001 -0.01466 D70 3.13765 0.00000 -0.00001 -0.00001 -0.00002 3.13763 D71 3.10442 0.00000 0.00002 0.00000 0.00002 3.10444 D72 -0.02645 0.00000 0.00000 -0.00001 -0.00001 -0.02646 D73 2.83191 0.00000 0.00005 -0.00003 0.00002 2.83193 D74 -0.30747 0.00000 0.00005 -0.00003 0.00002 -0.30745 D75 -0.32090 0.00000 0.00007 -0.00002 0.00005 -0.32085 D76 2.82291 0.00000 0.00007 -0.00002 0.00005 2.82295 D77 3.13255 0.00000 0.00002 0.00000 0.00002 3.13257 D78 -0.02759 0.00000 0.00001 0.00000 0.00001 -0.02758 D79 -0.01124 0.00000 0.00002 0.00000 0.00002 -0.01122 D80 3.11181 0.00000 0.00002 0.00000 0.00001 3.11182 D81 -3.13619 0.00000 -0.00002 0.00000 -0.00003 -3.13621 D82 -0.00110 0.00000 -0.00001 0.00001 -0.00001 -0.00111 D83 0.00757 0.00000 -0.00003 0.00000 -0.00003 0.00755 D84 -3.14053 0.00000 -0.00002 0.00001 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0.00000 -0.00001 -0.00001 -0.00002 0.00175 D104 3.13858 0.00000 -0.00001 -0.00002 -0.00003 3.13855 D105 -0.02212 0.00000 -0.00004 0.00002 -0.00003 -0.02215 D106 3.10870 0.00000 -0.00001 0.00000 0.00000 3.10870 D107 -3.13275 0.00000 -0.00004 0.00002 -0.00002 -3.13277 D108 -0.00193 0.00000 0.00000 0.00001 0.00000 -0.00193 D109 3.13917 0.00000 0.00001 0.00000 0.00001 3.13918 D110 -0.00044 0.00000 0.00001 0.00000 0.00002 -0.00042 D111 0.00238 0.00000 0.00001 0.00001 0.00002 0.00241 D112 -3.13722 0.00000 0.00001 0.00001 0.00003 -3.13720 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00063 0.00000 -0.00001 0.00001 -0.00001 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14023 0.00000 -0.00002 0.00000 -0.00001 3.14021 D117 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00011 0.00000 0.00001 0.00000 0.00001 0.00012 D121 3.13171 0.00000 0.00005 -0.00002 0.00003 3.13174 D122 0.00070 0.00000 0.00001 0.00000 0.00001 0.00071 D123 -0.00878 0.00000 0.00004 -0.00002 0.00002 -0.00875 D124 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.067636D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992865 7.927673 6.677168 2 9 0 -2.007155 10.812295 2.835697 3 9 0 2.411869 9.469711 -0.000257 4 8 0 1.073015 8.393459 4.471039 5 7 0 1.117280 11.169606 5.084489 6 7 0 2.151662 10.906438 5.914942 7 7 0 2.699843 12.550613 4.462524 8 7 0 -0.511349 7.358150 6.486193 9 7 0 3.789700 4.281919 11.978739 10 6 0 3.071507 11.759132 5.503433 11 6 0 1.464282 12.145147 4.227305 12 6 0 -0.104878 10.396095 5.145277 13 6 0 -0.064476 9.169006 4.193350 14 6 0 -1.365156 8.319375 4.372100 15 6 0 -1.373658 7.104160 3.433480 16 6 0 -1.499335 7.859250 5.800297 17 6 0 -2.209237 7.235677 8.040496 18 6 0 -0.890921 7.007106 7.765302 19 6 0 2.997805 4.744284 11.268544 20 6 0 0.109705 6.429007 8.681396 21 6 0 -0.108370 6.398574 10.064222 22 6 0 0.832827 5.843742 10.916388 23 6 0 2.017494 5.316223 10.389685 24 6 0 2.251258 5.348902 9.010600 25 6 0 1.300600 5.902562 8.167369 26 6 0 0.062380 9.652418 2.751281 27 6 0 1.187902 9.325581 1.997023 28 6 0 1.313123 9.799855 0.701463 29 6 0 0.352741 10.600418 0.105768 30 6 0 -0.775796 10.932646 0.846868 31 6 0 -0.899402 10.457758 2.141281 32 1 0 4.042530 11.816427 5.974639 33 1 0 0.794954 12.524512 3.468680 34 1 0 0.904924 7.946736 5.320361 35 1 0 -2.219788 8.956932 4.135781 36 1 0 -2.757756 7.022080 8.945715 37 1 0 -1.011525 6.825774 10.485811 38 1 0 0.658256 5.825647 11.985949 39 1 0 3.169969 4.940357 8.605531 40 1 0 1.475429 5.924188 7.098215 41 1 0 1.961273 8.705623 2.430012 42 1 0 0.485207 10.953997 -0.909452 43 1 0 -1.559167 11.555896 0.432601 44 1 0 -0.946207 11.045136 4.900687 45 1 0 -0.210264 10.061322 6.177561 46 1 0 -0.494422 6.482334 3.614605 47 1 0 -2.270207 6.502717 3.599903 48 1 0 -1.364965 7.426546 2.389896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904035 0.000000 3 F 8.727945 5.419681 0.000000 4 O 4.649231 4.244121 4.789919 0.000000 5 N 5.471750 3.866113 5.515455 2.843461 0.000000 6 N 5.993345 5.175555 6.092739 3.092474 1.352352 7 N 7.660493 5.274861 5.430589 4.464143 2.190555 8 N 2.553184 5.243536 7.421451 2.764584 4.375432 9 N 9.348870 12.642965 13.126612 8.980574 10.105086 10 C 7.268724 5.814304 5.997264 4.048155 2.083761 11 C 6.607198 3.970383 5.091970 3.779902 1.344193 12 C 4.096373 3.020934 5.802475 2.419211 1.447647 13 C 4.035557 2.884028 4.879451 1.404447 2.488589 14 C 2.848895 2.997890 5.891239 2.441303 3.846272 15 C 3.717730 3.809059 5.631748 2.953816 5.045637 16 C 1.733267 4.215117 7.178964 2.944367 4.279896 17 C 1.718021 6.318462 9.539352 4.985446 5.939654 18 C 2.539616 6.326645 8.790719 4.078135 5.342849 19 C 8.191632 11.531838 12.233514 7.951564 9.113928 20 C 3.986085 7.607003 9.482454 4.744907 6.035414 21 C 4.704316 8.679740 10.820223 6.054663 7.004478 22 C 6.078625 9.901998 11.610950 6.935508 7.902961 23 C 6.760633 10.171890 11.196334 6.737344 7.950949 24 C 6.292519 9.279664 9.909713 5.591530 7.112022 25 C 4.975502 7.967022 8.981624 4.463095 6.105695 26 C 5.265155 2.373903 3.622767 2.358798 2.976328 27 C 6.429364 3.622442 2.346911 2.646281 3.596924 28 C 7.599714 4.074831 1.344859 4.030546 4.596248 29 C 7.843464 3.614764 2.351541 4.944193 5.069137 30 C 6.923702 2.342258 3.608186 4.795851 4.647291 31 C 5.599838 1.354632 4.065334 3.685042 3.638159 32 H 8.069247 6.889117 6.623104 4.774468 3.125354 33 H 6.765567 3.344274 4.896911 4.260004 2.133191 34 H 4.127233 4.781756 5.735792 0.974251 3.238460 35 H 2.848801 2.275479 6.230730 3.357448 4.114850 36 H 2.453912 7.229208 10.618208 6.047994 6.864907 37 H 4.432342 8.683770 11.343176 6.555946 7.250860 38 H 6.777342 10.756309 12.650039 7.952331 8.740638 39 H 7.114996 9.724878 9.754453 5.780584 7.444113 40 H 4.914965 7.361456 7.989741 3.627849 5.630077 41 H 6.571683 4.511216 2.587098 2.247718 3.718842 42 H 8.877636 4.500899 2.596491 5.987616 6.031030 43 H 7.363023 2.555095 4.506513 5.765273 5.380766 44 H 4.130771 2.333240 6.146371 3.360543 2.075392 45 H 3.541883 3.867924 6.737286 2.709390 2.045843 46 H 4.208386 4.652270 5.517080 2.615863 5.169977 47 H 3.467318 4.384708 6.609541 3.938390 5.954739 48 H 4.613229 3.474830 4.914451 3.348107 5.237639 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.473065 6.431848 0.000000 9 N 9.128913 11.227314 7.624322 0.000000 10 C 1.320053 1.359437 5.759455 9.917364 0.000000 11 C 2.203408 1.321493 5.649870 11.283734 2.088225 12 C 2.438197 3.602022 3.345503 9.962284 3.474992 13 C 3.300578 4.375978 2.955677 9.967476 4.273109 14 C 4.630472 5.868201 2.474335 10.036661 5.726764 15 C 5.748291 6.878677 3.182318 10.375296 6.761136 16 C 4.756919 6.436741 1.302946 8.885062 6.015797 17 C 6.083577 8.071524 2.305142 7.760264 7.401661 18 C 5.280713 7.384606 1.379646 6.862063 6.587764 19 C 8.206653 10.360959 6.482078 1.159852 9.080199 20 C 5.645374 7.872850 2.463317 5.387469 6.876187 21 C 6.530323 8.781383 3.726321 4.831206 7.723212 22 C 7.237726 9.493168 4.871023 3.508701 8.324879 23 C 7.161832 9.377273 5.079544 2.595302 8.154598 24 C 6.362329 8.529412 4.247553 3.509288 7.352828 25 C 5.553063 7.738239 2.868492 4.832044 6.673236 26 C 3.993296 4.275991 4.420679 11.308455 4.589927 27 C 4.333363 4.331916 5.187571 11.482271 4.665303 28 C 5.395187 4.861610 6.538634 12.796797 5.476276 29 C 6.089028 5.319160 7.208937 13.881770 6.153787 30 C 5.852868 5.269806 6.681987 13.747526 6.096591 31 C 4.873482 4.766842 5.351300 12.526143 5.363372 32 H 2.099292 2.151355 6.393414 9.637528 1.080834 33 H 3.231566 2.148723 6.123978 12.220064 3.147813 34 H 3.266148 5.015307 1.926507 8.129380 4.388845 35 H 5.106424 6.101154 3.316520 10.930768 6.141710 36 H 6.955301 8.969341 3.347915 7.718608 8.262523 37 H 6.895681 9.100990 4.065777 5.634873 8.113770 38 H 8.056167 10.295396 5.827852 3.491288 9.113344 39 H 6.623469 8.677645 4.887681 3.492297 7.491889 40 H 5.165292 7.235715 2.525491 5.645566 6.255986 41 H 4.126084 4.411410 4.937828 10.681315 4.472410 42 H 7.025075 6.025937 8.283647 14.884279 6.961486 43 H 6.651925 5.947177 7.440764 14.657231 6.870065 44 H 3.262628 3.968895 4.036930 10.875144 4.124939 45 H 2.522278 4.196028 2.737343 9.113445 3.755933 46 H 5.644998 6.909871 3.002226 9.651646 6.642900 47 H 6.656207 7.875441 3.486548 10.576356 7.732221 48 H 6.074723 6.861087 4.184852 11.331599 6.938854 11 12 13 14 15 11 C 0.000000 12 C 2.522720 0.000000 13 C 3.345992 1.553559 0.000000 14 C 4.760590 2.549289 1.563840 0.000000 15 C 5.839144 3.921338 2.560264 1.535522 0.000000 16 C 5.442999 2.968021 2.521222 1.506475 2.487525 17 C 7.220669 4.774816 4.810228 3.917143 4.684025 18 C 6.668123 4.355186 4.256250 3.668892 4.359717 19 C 10.329739 8.891794 8.888988 8.909414 9.277227 20 C 7.372113 5.318644 5.261225 4.931404 5.495163 21 C 8.340619 6.338471 6.491869 6.137528 6.787161 22 C 9.211420 7.410056 7.553925 7.334003 7.902604 23 C 9.214943 7.603511 7.587695 7.528119 7.942634 24 C 8.347945 6.779842 6.569758 6.589222 6.879333 25 C 7.383817 5.594662 5.322210 5.229848 5.568231 26 C 3.218333 2.512418 1.526218 2.538093 3.003534 27 C 3.605620 3.567742 2.533145 3.629263 3.682351 28 C 4.237312 4.702522 3.806446 4.778973 4.685027 29 C 4.539689 5.064366 4.351015 5.133801 5.126201 30 C 4.232666 4.383416 3.849070 4.427617 4.658895 31 C 3.575721 3.107903 2.563000 3.125086 3.625095 32 H 3.131868 4.461634 5.200897 6.636308 7.615645 33 H 1.080477 2.854966 3.538811 4.813047 5.838179 34 H 4.374278 2.655130 1.924535 2.488237 3.076067 35 H 4.872932 2.750113 2.166485 1.092118 2.154514 36 H 8.144619 5.732807 5.869244 4.953814 5.683943 37 H 8.578708 6.487720 6.781055 6.303441 7.067108 38 H 10.039039 8.262334 8.510288 8.263388 8.883018 39 H 8.601583 7.243139 6.914511 7.064493 7.216419 40 H 6.851465 5.129258 4.619350 4.608422 4.789563 41 H 3.912491 3.807800 2.725389 3.871179 3.833196 42 H 5.363180 6.108943 5.433868 6.185456 6.094069 43 H 4.887560 5.066499 4.698359 5.102192 5.371931 44 H 2.733847 1.090373 2.190351 2.807971 4.226903 45 H 3.309067 1.090317 2.180499 2.761856 4.198604 46 H 6.023236 4.220454 2.781727 2.169492 1.092030 47 H 6.795370 4.715424 3.510915 2.171555 1.092351 48 H 5.800509 4.242424 2.824869 2.173999 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431315 0.000000 18 C 2.226557 1.365992 0.000000 19 C 7.734921 6.613669 5.702215 0.000000 20 C 3.596572 2.537511 1.474679 4.227617 0.000000 21 C 4.716928 3.034774 2.503544 3.719595 1.400247 22 C 5.972908 4.411620 3.775456 2.453559 2.420874 23 C 6.316451 5.202716 4.266773 1.435450 2.792168 24 C 5.538487 4.939336 3.764797 2.453814 2.421002 25 C 4.155874 3.756628 2.486853 3.720134 1.399857 26 C 3.866640 6.243130 5.748640 10.259155 6.749732 27 C 4.882240 7.240982 6.555141 10.498816 7.364339 28 C 6.137914 8.534837 7.909177 11.834701 8.745865 29 C 6.585731 8.991391 8.551435 12.880148 9.539451 30 C 5.874158 8.214050 7.955366 12.694377 9.080017 31 C 4.527755 6.848227 6.598233 11.451591 7.747402 32 H 6.811895 8.020949 7.118636 8.895622 7.198468 33 H 5.697795 7.609102 7.193393 11.234873 8.049668 34 H 2.453254 4.195562 3.175799 7.072251 3.772589 35 H 2.120041 4.267274 4.329102 9.790096 5.699083 36 H 3.489718 1.079777 2.208773 6.611382 2.940057 37 H 4.822870 2.753562 2.729212 4.584757 2.161133 38 H 6.859521 5.077135 4.648619 2.675351 3.403678 39 H 6.179941 5.875680 4.633386 2.675766 3.403976 40 H 3.778660 4.023016 2.686508 4.593631 2.150931 41 H 4.904180 7.143628 6.283731 9.740957 6.905873 42 H 7.650921 10.059200 9.629279 13.898822 10.611357 43 H 6.517740 8.773081 8.654857 13.586085 9.854580 44 H 3.356356 5.095648 4.951238 9.788032 6.059485 45 H 2.579371 3.930736 3.508910 8.029988 4.423266 46 H 2.771822 4.805895 4.202485 8.590649 5.102958 47 H 2.697436 4.501091 4.416717 9.468479 5.611683 48 H 3.440366 5.716512 5.412543 10.249813 6.538555 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407636 1.399689 0.000000 24 C 2.789225 2.426693 1.399139 0.000000 25 C 2.414390 2.789154 2.407576 1.386120 0.000000 26 C 8.005983 9.042597 8.998348 7.905094 6.702881 27 C 8.679136 9.581459 9.338092 8.132341 7.057119 28 C 10.062337 10.964771 10.698633 9.472742 8.421924 29 C 10.818453 11.820573 11.681312 10.510890 9.378576 30 C 10.293828 11.396484 11.419809 10.343490 9.121562 31 C 8.937321 10.064406 10.147898 9.122205 7.867881 32 H 7.956620 8.390235 8.114558 7.365772 6.877503 33 H 9.046783 10.005123 10.067490 9.182760 8.135329 34 H 5.091934 5.978570 5.818544 4.709482 3.527132 35 H 6.793356 8.061454 8.385740 7.534719 6.162467 36 H 2.942629 4.261962 5.272382 5.281474 4.281285 37 H 1.084401 2.133405 3.385696 3.873390 3.401972 38 H 2.146857 1.083865 2.157568 3.408466 3.872993 39 H 3.873201 3.408577 2.157007 1.083983 2.147642 40 H 3.395682 3.872706 3.390757 2.142448 1.083569 41 H 8.239360 9.026756 8.651450 7.392956 6.419571 42 H 11.896459 12.887437 12.720177 11.530111 10.419718 43 H 11.021384 12.176212 12.282897 11.252919 9.998254 44 H 6.996757 8.149118 8.469538 7.717659 6.493491 45 H 5.341558 6.429035 6.724646 6.024293 4.851528 46 H 6.461704 7.448854 7.319239 6.159561 4.928073 47 H 6.817023 7.974586 8.117469 7.144969 5.828601 48 H 7.844172 8.946318 8.938183 7.824793 6.542702 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405796 1.385313 0.000000 29 C 2.825199 2.428898 1.384950 0.000000 30 C 2.443013 2.785969 2.380744 1.390396 0.000000 31 C 1.394883 2.378966 2.720512 2.394061 1.384306 32 H 5.560087 5.493145 6.270775 7.038243 7.091641 33 H 3.049630 3.543069 3.917875 3.899597 3.446039 34 H 3.196780 3.609137 4.993486 5.876981 5.634946 35 H 2.758411 4.040117 4.998653 5.055686 4.099453 36 H 7.296771 8.316169 9.604988 10.031169 9.209344 37 H 8.304585 9.118445 10.487260 11.128991 10.480038 38 H 10.013907 10.597580 11.981770 12.807438 12.337628 39 H 8.132212 8.175033 9.462393 10.593348 10.567566 40 H 5.898495 6.137940 7.481014 8.486569 8.320577 41 H 2.146027 1.081633 2.146002 3.402901 3.867496 42 H 3.908178 3.404866 2.147681 1.083161 2.162231 43 H 3.410120 3.868864 3.377280 2.162210 1.083387 44 H 2.752609 3.992813 4.928365 4.987613 4.058958 45 H 3.461348 4.469126 5.690055 6.121623 5.430960 46 H 3.332385 3.678429 4.770698 5.476151 5.248316 47 H 4.010204 4.743027 5.666774 5.989990 5.425563 48 H 2.668786 3.205903 3.956710 4.270974 3.875667 31 32 33 34 35 31 C 0.000000 32 H 6.400259 0.000000 33 H 2.984007 4.162688 0.000000 34 H 4.434791 5.024655 4.939317 0.000000 35 H 2.823815 7.125640 4.718190 3.491067 0.000000 36 H 7.845871 8.834985 8.537940 5.235782 5.212344 37 H 9.101377 8.414318 9.218411 5.622384 6.806219 38 H 10.990916 9.136662 10.836852 6.999280 8.928226 39 H 9.422740 7.413723 9.462946 4.996107 8.072238 40 H 7.124905 6.524638 7.563124 2.752624 5.623893 41 H 3.367018 5.154911 4.125899 3.169526 4.522619 42 H 3.386793 7.796733 4.661597 6.930393 6.062973 43 H 2.135599 7.884230 3.962054 6.556522 4.572153 44 H 2.821617 5.160984 2.696449 3.633579 2.562750 45 H 4.113834 4.605196 3.796815 2.539668 3.070298 46 H 4.258954 7.389604 6.179943 2.648064 3.061396 47 H 4.432723 8.586358 6.758287 3.889296 2.512544 48 H 3.076817 7.833418 5.640769 3.743075 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.336612 0.000000 38 H 4.726903 2.457404 0.000000 39 H 6.291838 4.957332 4.303448 0.000000 40 H 4.747471 4.298093 4.956554 2.472123 0.000000 41 H 8.219364 8.790179 10.065189 7.333158 5.455689 42 H 11.095093 12.212061 13.878807 11.571807 9.508010 43 H 9.719322 11.123893 13.085586 11.529392 9.238794 44 H 5.985729 7.000064 8.945295 8.242397 6.075982 45 H 4.836258 5.447183 7.241038 6.598886 4.561254 46 H 5.816764 6.899190 8.475807 6.380815 4.040715 47 H 5.393066 7.007452 8.908428 7.555978 5.157778 48 H 6.714330 8.125865 9.936827 8.085844 5.700279 41 42 43 44 45 41 H 0.000000 42 H 4.287888 0.000000 43 H 4.950476 2.518502 0.000000 44 H 4.475600 5.984560 4.538765 0.000000 45 H 4.538460 7.176789 6.087517 1.771979 0.000000 46 H 3.518055 6.436034 6.082751 4.762067 4.411196 47 H 4.911910 6.909448 6.005997 4.906994 4.852974 48 H 3.563917 5.172209 4.573866 4.424209 4.756236 46 47 48 46 H 0.000000 47 H 1.775963 0.000000 48 H 1.774624 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319187 0.0729727 0.0655463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4761723513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4337162403 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000012 0.000000 0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 914. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2954 903. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 914. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2408 74. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002806 0.000001541 0.000003228 2 9 0.000000464 0.000000741 0.000000926 3 9 0.000002299 -0.000001818 -0.000002825 4 8 0.000001946 -0.000000583 -0.000004466 5 7 -0.000002731 -0.000000852 -0.000002452 6 7 0.000003064 0.000002085 -0.000001134 7 7 0.000006051 0.000002237 -0.000000460 8 7 -0.000001230 0.000000614 -0.000000648 9 7 0.000004730 -0.000005962 0.000002367 10 6 0.000004011 -0.000004507 0.000001482 11 6 -0.000002588 -0.000005251 0.000000217 12 6 0.000003719 -0.000001419 0.000000417 13 6 -0.000003007 0.000004965 0.000000358 14 6 -0.000004487 0.000000611 -0.000003984 15 6 -0.000001142 0.000001347 0.000001594 16 6 0.000005674 0.000000568 0.000000858 17 6 -0.000000743 0.000002050 -0.000000769 18 6 0.000000993 0.000000743 0.000000642 19 6 -0.000008046 0.000002296 -0.000008947 20 6 -0.000001353 0.000000108 0.000000329 21 6 -0.000001176 0.000000852 -0.000003390 22 6 0.000005225 -0.000004068 0.000002620 23 6 0.000000791 -0.000002682 0.000002308 24 6 0.000001447 -0.000003184 0.000000204 25 6 -0.000001677 0.000000249 -0.000001319 26 6 -0.000000268 0.000001353 0.000000775 27 6 -0.000001548 0.000001302 -0.000001779 28 6 -0.000004607 0.000000853 0.000003609 29 6 -0.000002273 0.000000228 0.000000934 30 6 0.000000200 0.000002044 -0.000001904 31 6 0.000000901 0.000001101 0.000003459 32 1 0.000002233 -0.000002453 -0.000000612 33 1 0.000001069 0.000000221 0.000000471 34 1 -0.000000797 -0.000003315 0.000003089 35 1 0.000001130 0.000001130 0.000000673 36 1 0.000000719 0.000000986 0.000001542 37 1 0.000001566 -0.000000316 -0.000000303 38 1 0.000001224 -0.000000964 -0.000002093 39 1 -0.000002145 -0.000001587 -0.000000940 40 1 -0.000002041 -0.000000690 -0.000000723 41 1 -0.000000805 -0.000001547 -0.000000501 42 1 -0.000000587 0.000000851 0.000000034 43 1 -0.000000018 0.000001919 0.000001978 44 1 0.000002744 0.000000154 0.000001131 45 1 -0.000000884 0.000002244 0.000000570 46 1 -0.000001382 -0.000000028 -0.000000211 47 1 -0.000001931 0.000002838 0.000001110 48 1 -0.000001929 0.000002996 0.000002533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008947 RMS 0.000002428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007089 RMS 0.000001179 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 DE= -1.05D-09 DEPred=-2.07D-09 R= 5.08D-01 Trust test= 5.08D-01 RLast= 4.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00000 0.00132 0.00282 0.00404 0.00697 Eigenvalues --- 0.00807 0.00938 0.01265 0.01560 0.01620 Eigenvalues --- 0.01799 0.01872 0.01951 0.01963 0.02058 Eigenvalues --- 0.02127 0.02155 0.02167 0.02184 0.02201 Eigenvalues --- 0.02215 0.02239 0.02243 0.02256 0.02273 Eigenvalues --- 0.02302 0.02312 0.02389 0.02438 0.02526 Eigenvalues --- 0.02580 0.03243 0.03393 0.04376 0.04876 Eigenvalues --- 0.05008 0.05069 0.05310 0.05486 0.05619 Eigenvalues --- 0.05804 0.06079 0.06573 0.06904 0.07486 Eigenvalues --- 0.08079 0.08408 0.08793 0.09372 0.12365 Eigenvalues --- 0.13937 0.14715 0.15157 0.15386 0.15732 Eigenvalues --- 0.15811 0.15935 0.15990 0.15996 0.16001 Eigenvalues --- 0.16006 0.16103 0.16438 0.16772 0.17993 Eigenvalues --- 0.19221 0.19380 0.20113 0.21226 0.21983 Eigenvalues --- 0.22201 0.22775 0.23220 0.23513 0.23727 Eigenvalues --- 0.24163 0.24509 0.24706 0.25014 0.25076 Eigenvalues --- 0.25237 0.25532 0.25751 0.26512 0.27212 Eigenvalues --- 0.28904 0.29563 0.30318 0.30628 0.31625 Eigenvalues --- 0.32780 0.33585 0.34287 0.34535 0.34587 Eigenvalues --- 0.34648 0.34757 0.35040 0.35351 0.35493 Eigenvalues --- 0.35500 0.35559 0.35577 0.35592 0.35698 Eigenvalues --- 0.35997 0.36100 0.36352 0.36420 0.37392 Eigenvalues --- 0.38078 0.39003 0.41111 0.42102 0.42860 Eigenvalues --- 0.43306 0.44397 0.44949 0.45982 0.46085 Eigenvalues --- 0.46735 0.47132 0.47182 0.47619 0.47961 Eigenvalues --- 0.48285 0.48653 0.49966 0.50717 0.51970 Eigenvalues --- 0.52593 0.52828 0.54683 0.56437 0.59649 Eigenvalues --- 0.62817 0.67023 1.27177 Eigenvalue 1 is 1.83D-08 Eigenvector: D76 D75 D74 D73 D65 1 -0.38333 -0.37177 -0.34679 -0.33523 0.22755 D67 D63 D18 D19 D17 1 0.22224 0.22076 0.20852 0.20303 0.19276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-6.00013521D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01437 0.01391 0.83729 0.05058 0.08385 Iteration 1 RMS(Cart)= 0.00008441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27540 0.00000 0.00002 0.00000 0.00002 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54142 0.00000 0.00001 0.00000 0.00001 2.54143 R5 2.65402 0.00000 0.00001 0.00000 0.00001 2.65403 R6 1.84107 0.00000 0.00001 0.00000 0.00001 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54016 0.00000 -0.00001 0.00000 -0.00001 2.54015 R9 2.73566 0.00000 -0.00001 0.00000 -0.00001 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49726 0.00001 0.00001 0.00000 0.00001 2.49727 R13 2.46221 0.00000 -0.00001 0.00000 -0.00001 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19180 0.00001 0.00001 0.00000 0.00001 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90172 0.00000 -0.00001 0.00000 -0.00001 2.90171 R24 2.84683 0.00000 0.00001 0.00000 0.00001 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71261 0.00000 -0.00001 0.00000 -0.00001 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61840 0.00000 0.00001 0.00000 0.00001 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 -0.00001 0.00000 -0.00001 2.64502 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 -0.00001 0.00000 -0.00001 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00001 0.00000 0.00001 1.78836 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90069 0.00000 -0.00001 0.00000 -0.00001 1.90068 A17 1.86024 0.00000 0.00001 0.00000 0.00001 1.86025 A18 1.93133 0.00000 -0.00001 0.00000 -0.00001 1.93132 A19 1.91784 0.00000 0.00003 0.00000 0.00003 1.91787 A20 1.89712 0.00000 -0.00002 0.00000 -0.00002 1.89710 A21 1.91354 0.00000 0.00001 0.00000 0.00001 1.91356 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86963 0.00000 -0.00001 0.00000 -0.00001 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90810 0.00000 -0.00001 0.00000 -0.00001 1.90809 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92664 0.00000 -0.00001 0.00000 -0.00001 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88993 0.00000 0.00001 0.00000 0.00001 1.88994 A33 1.92282 0.00000 0.00001 0.00000 0.00001 1.92283 A34 1.92533 0.00000 -0.00001 0.00000 -0.00001 1.92533 A35 1.92879 0.00000 -0.00002 0.00000 -0.00002 1.92877 A36 1.89867 0.00000 0.00001 0.00000 0.00001 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 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0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10632 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 -0.00001 0.00000 -0.00001 2.08525 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00001 0.00000 0.00001 2.11829 A80 2.08327 0.00000 -0.00001 0.00000 -0.00001 2.08327 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 A85 3.14191 0.00000 0.00000 0.00000 0.00000 3.14191 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12764 0.00000 -0.00002 0.00000 -0.00002 3.12763 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11308 0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.26403 0.00000 0.00002 0.00000 0.00002 1.26405 D6 -0.84942 0.00000 0.00001 0.00000 0.00001 -0.84941 D7 -2.95044 0.00000 0.00001 0.00000 0.00001 -2.95043 D8 0.00509 0.00000 0.00000 0.00000 0.00000 0.00509 D9 3.08664 0.00000 0.00000 0.00000 0.00000 3.08665 D10 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D11 -3.14021 0.00000 0.00001 0.00000 0.00001 -3.14019 D12 -3.08129 0.00000 -0.00001 0.00000 -0.00001 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0.00000 -0.00006 0.00000 -0.00006 3.07461 D32 -1.09221 0.00000 -0.00006 0.00000 -0.00006 -1.09227 D33 3.07668 0.00000 -0.00009 0.00000 -0.00009 3.07659 D34 -1.08436 0.00000 -0.00008 0.00000 -0.00008 -1.08444 D35 1.03195 0.00000 -0.00008 0.00000 -0.00008 1.03187 D36 -1.11133 0.00000 -0.00010 0.00000 -0.00010 -1.11143 D37 1.01081 0.00000 -0.00009 0.00000 -0.00010 1.01072 D38 3.12712 0.00000 -0.00009 0.00000 -0.00009 3.12702 D39 -1.04222 0.00000 0.00000 0.00000 0.00000 -1.04222 D40 1.08957 0.00000 0.00000 0.00000 0.00000 1.08957 D41 -3.13050 0.00000 0.00000 0.00000 0.00000 -3.13049 D42 3.12838 0.00000 -0.00001 0.00000 -0.00001 3.12837 D43 -1.02301 0.00000 -0.00002 0.00000 -0.00002 -1.02303 D44 1.04011 0.00000 -0.00001 0.00000 -0.00001 1.04010 D45 1.02381 0.00000 -0.00001 0.00000 -0.00001 1.02381 D46 -3.12758 0.00000 -0.00001 0.00000 -0.00001 -3.12759 D47 -1.06446 0.00000 -0.00001 0.00000 -0.00001 -1.06447 D48 -0.02884 0.00000 0.00000 0.00000 0.00000 -0.02884 D49 -3.13851 0.00000 0.00000 0.00000 -0.00001 -3.13852 D50 2.04341 0.00000 0.00001 0.00000 0.00001 2.04341 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06627 D52 -2.13108 0.00000 0.00001 0.00000 0.00001 -2.13107 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00700 0.00000 0.00001 0.00000 0.00000 1.00701 D55 3.10347 0.00000 0.00002 0.00000 0.00002 3.10349 D56 -1.08917 0.00000 0.00000 0.00000 0.00000 -1.08917 D57 -1.13160 0.00000 0.00002 0.00000 0.00001 -1.13158 D58 0.96487 0.00000 0.00003 0.00000 0.00003 0.96490 D59 3.05541 0.00000 0.00002 0.00000 0.00001 3.05543 D60 3.08496 0.00000 0.00001 0.00000 0.00001 3.08497 D61 -1.10175 0.00000 0.00002 0.00000 0.00002 -1.10174 D62 0.98879 0.00000 0.00001 0.00000 0.00000 0.98879 D63 2.36962 0.00000 0.00005 0.00000 0.00005 2.36967 D64 -0.78753 0.00000 0.00003 0.00000 0.00003 -0.78750 D65 -1.76464 0.00000 0.00004 0.00000 0.00004 -1.76459 D66 1.36141 0.00000 0.00002 0.00000 0.00002 1.36143 D67 0.30959 0.00000 0.00005 0.00000 0.00005 0.30964 D68 -2.84755 0.00000 0.00003 0.00000 0.00003 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00001 0.00000 0.00001 3.13764 D71 3.10444 0.00000 0.00000 0.00000 0.00000 3.10443 D72 -0.02646 0.00000 0.00001 0.00000 0.00001 -0.02645 D73 2.83193 0.00000 0.00003 0.00001 0.00004 2.83197 D74 -0.30745 0.00000 0.00003 0.00001 0.00004 -0.30741 D75 -0.32085 0.00000 0.00002 0.00001 0.00003 -0.32082 D76 2.82295 0.00000 0.00002 0.00001 0.00003 2.82298 D77 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D78 -0.02758 0.00000 0.00000 0.00000 0.00000 -0.02757 D79 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D80 3.11182 0.00000 0.00000 0.00000 0.00001 3.11183 D81 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D82 -0.00111 0.00000 -0.00001 0.00000 -0.00001 -0.00112 D83 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D84 -3.14054 0.00000 -0.00001 0.00000 -0.00001 -3.14054 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13920 D87 -3.11601 0.00000 0.00000 0.00000 0.00000 -3.11601 D88 0.01592 0.00000 -0.00001 0.00000 -0.00001 0.01591 D89 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14158 0.00000 0.00001 0.00000 0.00000 3.14158 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13509 0.00000 0.00001 0.00000 0.00001 -3.13508 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00333 0.00000 0.00001 0.00000 0.00001 0.00334 D101 -3.10964 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02717 0.00000 0.00001 0.00000 0.00001 0.02718 D103 0.00175 0.00000 0.00001 0.00000 0.00001 0.00175 D104 3.13855 0.00000 0.00002 0.00000 0.00002 3.13857 D105 -0.02215 0.00000 -0.00002 0.00000 -0.00002 -0.02217 D106 3.10870 0.00000 0.00000 0.00000 0.00000 3.10870 D107 -3.13277 0.00000 -0.00002 0.00000 -0.00003 -3.13280 D108 -0.00193 0.00000 -0.00001 0.00000 -0.00001 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00241 0.00000 -0.00001 0.00000 -0.00001 0.00240 D112 -3.13720 0.00000 -0.00001 0.00000 -0.00001 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00062 0.00000 -0.00001 0.00000 -0.00001 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13174 0.00000 0.00002 0.00000 0.00002 3.13177 D122 0.00071 0.00000 0.00001 0.00000 0.00001 0.00072 D123 -0.00875 0.00000 0.00002 0.00000 0.00002 -0.00873 D124 -3.13978 0.00000 0.00001 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000475 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-8.763211D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927628 6.677160 2 9 0 -2.007178 10.812290 2.835672 3 9 0 2.411853 9.469677 -0.000260 4 8 0 1.072981 8.393452 4.471027 5 7 0 1.117292 11.169561 5.084520 6 7 0 2.151594 10.906401 5.915078 7 7 0 2.699972 12.550466 4.462610 8 7 0 -0.511362 7.358187 6.486194 9 7 0 3.789783 4.282013 11.978686 10 6 0 3.071513 11.759026 5.503599 11 6 0 1.464409 12.145032 4.227308 12 6 0 -0.104902 10.396111 5.145253 13 6 0 -0.064508 9.169014 4.193342 14 6 0 -1.365192 8.319388 4.372094 15 6 0 -1.373700 7.104177 3.433477 16 6 0 -1.499355 7.859262 5.800295 17 6 0 -2.209256 7.235647 8.040485 18 6 0 -0.890930 7.007121 7.765299 19 6 0 2.997867 4.744365 11.268502 20 6 0 0.109709 6.429039 8.681389 21 6 0 -0.108379 6.398537 10.064210 22 6 0 0.832840 5.843719 10.916369 23 6 0 2.017538 5.316284 10.389660 24 6 0 2.251315 5.349029 9.010579 25 6 0 1.300637 5.902674 8.167358 26 6 0 0.062359 9.652421 2.751273 27 6 0 1.187878 9.325569 1.997017 28 6 0 1.313106 9.799838 0.701458 29 6 0 0.352733 10.600409 0.105758 30 6 0 -0.775801 10.932651 0.846852 31 6 0 -0.899415 10.457765 2.141268 32 1 0 4.042495 11.816308 5.974890 33 1 0 0.795157 12.524386 3.468610 34 1 0 0.904885 7.946719 5.320348 35 1 0 -2.219820 8.956947 4.135779 36 1 0 -2.757768 7.022020 8.945702 37 1 0 -1.011560 6.825670 10.485806 38 1 0 0.658256 5.825576 11.985924 39 1 0 3.170050 4.940549 8.605505 40 1 0 1.475470 5.924349 7.098206 41 1 0 1.961237 8.705593 2.430006 42 1 0 0.485210 10.953984 -0.909463 43 1 0 -1.559168 11.555908 0.432589 44 1 0 -0.946180 11.045188 4.900590 45 1 0 -0.210390 10.061386 6.177542 46 1 0 -0.494472 6.482336 3.614594 47 1 0 -2.270261 6.502752 3.599895 48 1 0 -1.365004 7.426584 2.389903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904076 0.000000 3 F 8.727957 5.419683 0.000000 4 O 4.649239 4.244119 4.789911 0.000000 5 N 5.471775 3.866170 5.515477 2.843434 0.000000 6 N 5.993304 5.175615 6.092876 3.092507 1.352354 7 N 7.660527 5.274983 5.430607 4.464071 2.190558 8 N 2.553187 5.243530 7.421434 2.764565 4.375360 9 N 9.348876 12.642942 13.126527 8.980529 10.104952 10 C 7.268699 5.814400 5.997394 4.048138 2.083765 11 C 6.607260 3.970488 5.091906 3.779810 1.344189 12 C 4.096424 3.020931 5.802469 2.419221 1.447643 13 C 4.035577 2.884024 4.879453 1.404452 2.488581 14 C 2.848903 2.997883 5.891240 2.441303 3.846266 15 C 3.717709 3.809037 5.631745 2.953809 5.045624 16 C 1.733276 4.215122 7.178958 2.944355 4.279866 17 C 1.718019 6.318488 9.539346 4.985441 5.939640 18 C 2.539618 6.326654 8.790704 4.078123 5.342793 19 C 8.191634 11.531817 12.233437 7.951521 9.113799 20 C 3.986087 7.607004 9.482425 4.744889 6.035333 21 C 4.704327 8.679771 10.820214 6.054667 7.004445 22 C 6.078639 9.902023 11.610928 6.935506 7.902909 23 C 6.760641 10.171881 11.196277 6.737312 7.950837 24 C 6.292520 9.279626 9.909629 5.591468 7.111859 25 C 4.975500 7.966985 8.981553 4.463033 6.105538 26 C 5.265179 2.373900 3.622769 2.358794 2.976346 27 C 6.429378 3.622440 2.346912 2.646274 3.596938 28 C 7.599729 4.074827 1.344865 4.030536 4.596272 29 C 7.843492 3.614763 2.351546 4.944187 5.069177 30 C 6.923741 2.342259 3.608190 4.795849 4.647338 31 C 5.599875 1.354631 4.065336 3.685038 3.638199 32 H 8.069190 6.889216 6.623300 4.774470 3.125357 33 H 6.765676 3.344394 4.896735 4.259888 2.133187 34 H 4.127232 4.781760 5.735785 0.974256 3.238432 35 H 2.848820 2.275476 6.230739 3.357448 4.114861 36 H 2.453914 7.229246 10.618204 6.047990 6.864904 37 H 4.432359 8.683833 11.343197 6.555976 7.250882 38 H 6.777356 10.756346 12.650028 7.952338 8.740611 39 H 7.114993 9.724815 9.754336 5.780498 7.443907 40 H 4.914951 7.361386 7.989643 3.627746 5.629873 41 H 6.571685 4.511215 2.587097 2.247709 3.718847 42 H 8.877665 4.500901 2.596492 5.987609 6.031072 43 H 7.363062 2.555090 4.506521 5.765268 5.380814 44 H 4.130914 2.333205 6.146296 3.360541 2.075383 45 H 3.541880 3.867868 6.737323 2.709472 2.045846 46 H 4.208364 4.652258 5.517074 2.615866 5.169965 47 H 3.467282 4.384675 6.609535 3.938386 5.954724 48 H 4.613206 3.474781 4.914444 3.348086 5.237616 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472956 6.431743 0.000000 9 N 9.128720 11.227039 7.624314 0.000000 10 C 1.320052 1.359440 5.759330 9.917076 0.000000 11 C 2.203405 1.321498 5.649790 11.283540 2.088229 12 C 2.438197 3.602022 3.345492 9.962257 3.474991 13 C 3.300605 4.375965 2.955663 9.967443 4.273121 14 C 4.630466 5.868199 2.474339 10.036653 5.726759 15 C 5.748299 6.878661 3.182331 10.375296 6.761135 16 C 4.756854 6.436702 1.302944 8.885055 6.015731 17 C 6.083486 8.071493 2.305141 7.760274 7.401572 18 C 5.280592 7.384511 1.379647 6.862064 6.587628 19 C 8.206461 10.360700 6.482069 1.159855 9.079923 20 C 5.645223 7.872702 2.463316 5.387470 6.876002 21 C 6.530207 8.781286 3.726328 4.831207 7.723065 22 C 7.237594 9.493031 4.871030 3.508697 8.324698 23 C 7.161653 9.377048 5.079542 2.595298 8.154348 24 C 6.362111 8.529127 4.247543 3.509283 7.352531 25 C 5.552852 7.737986 2.868479 4.832040 6.672966 26 C 3.993373 4.276019 4.420668 11.308409 4.589999 27 C 4.333472 4.331921 5.187555 11.482208 4.665395 28 C 5.395310 4.861648 6.538617 12.796726 5.476401 29 C 6.089149 5.319250 7.208928 13.881710 6.153929 30 C 5.852969 5.269917 6.681983 13.747482 6.096721 31 C 4.873558 4.766929 5.351294 12.526104 5.363470 32 H 2.099289 2.151360 6.393270 9.637169 1.080834 33 H 3.231564 2.148728 6.123923 12.219898 3.147817 34 H 3.266145 5.015231 1.926480 8.129340 4.388798 35 H 5.106421 6.101192 3.316522 10.930761 6.141725 36 H 6.955209 8.969323 3.347913 7.718617 8.262435 37 H 6.895612 9.100969 4.065792 5.634871 8.113685 38 H 8.056055 10.295290 5.827858 3.491288 9.113188 39 H 6.623220 8.677292 4.887663 3.492290 7.491540 40 H 5.165053 7.235413 2.525461 5.645564 6.255684 41 H 4.126199 4.411378 4.937805 10.681243 4.472487 42 H 7.025201 6.026034 8.283638 14.884212 6.961639 43 H 6.652015 5.947309 7.440759 14.657189 6.870197 44 H 3.262614 3.968893 4.036977 10.875170 4.124929 45 H 2.522282 4.196035 2.737360 9.113496 3.755938 46 H 5.645019 6.909834 3.002247 9.651648 6.642895 47 H 6.656200 7.875426 3.486577 10.576387 7.732209 48 H 6.074738 6.861072 4.184852 11.331590 6.938864 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345956 1.553555 0.000000 14 C 4.760583 2.549290 1.563840 0.000000 15 C 5.839113 3.921332 2.560260 1.535516 0.000000 16 C 5.442978 2.968026 2.521217 1.506478 2.487523 17 C 7.220678 4.774851 4.810235 3.917146 4.684011 18 C 6.668067 4.355196 4.256246 3.668898 4.359721 19 C 10.329557 8.891770 8.888956 8.909406 9.277225 20 C 7.372016 5.318644 5.261215 4.931408 5.495170 21 C 8.340580 6.338513 6.491884 6.137543 6.787163 22 C 9.211349 7.410088 7.553933 7.334018 7.902609 23 C 9.214789 7.603499 7.587675 7.528121 7.942641 24 C 8.347727 6.779789 6.569710 6.589211 6.879342 25 C 7.383619 5.594607 5.322161 5.229836 5.568242 26 C 3.218312 2.512407 1.526217 2.538097 3.003533 27 C 3.605557 3.567735 2.533145 3.629264 3.682348 28 C 4.237269 4.702510 3.806443 4.778972 4.685022 29 C 4.539699 5.064354 4.351015 5.133804 5.126200 30 C 4.232717 4.383404 3.849071 4.427623 4.658897 31 C 3.575765 3.107889 2.562997 3.125089 3.625093 32 H 3.131873 4.461633 5.200919 6.636301 7.615650 33 H 1.080477 2.854960 3.538755 4.813045 5.838137 34 H 4.374201 2.655155 1.924544 2.488236 3.076054 35 H 4.872967 2.750110 2.166485 1.092115 2.154508 36 H 8.144647 5.732853 5.869255 4.953819 5.683926 37 H 8.578743 6.487803 6.781097 6.303470 7.067111 38 H 10.039000 8.262384 8.510306 8.263405 8.883019 39 H 8.601302 7.243053 6.914439 7.064471 7.216428 40 H 6.851209 5.129157 4.619266 4.608390 4.789572 41 H 3.912399 3.807801 2.725391 3.871174 3.833183 42 H 5.363193 6.108931 5.433868 6.185460 6.094070 43 H 4.887636 5.066480 4.698355 5.102194 5.371930 44 H 2.733844 1.090371 2.190336 2.808000 4.226908 45 H 3.309069 1.090316 2.180518 2.761842 4.198603 46 H 6.023185 4.220464 2.781736 2.169497 1.092031 47 H 6.795346 4.715417 3.510909 2.171545 1.092350 48 H 5.800464 4.242393 2.824844 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734912 6.613675 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716937 3.034782 2.503548 3.719592 1.400245 22 C 5.972918 4.411634 3.775464 2.453552 2.420878 23 C 6.316450 5.202727 4.266777 1.435443 2.792172 24 C 5.538475 4.939342 3.764797 2.453808 2.421005 25 C 4.155860 3.756629 2.486849 3.720129 1.399857 26 C 3.866640 6.243139 5.748637 10.259113 6.749719 27 C 4.882234 7.240981 6.555130 10.498758 7.364317 28 C 6.137907 8.534835 7.909164 11.834636 8.745841 29 C 6.585733 8.991402 8.551432 12.880094 9.539436 30 C 5.874168 8.214072 7.955372 12.694338 9.080012 31 C 4.527762 6.848246 6.598237 11.451555 7.747396 32 H 6.811813 8.020818 7.118464 8.895277 7.198237 33 H 5.697800 7.609159 7.193375 11.234721 8.049607 34 H 2.453236 4.195550 3.175780 7.072211 3.772566 35 H 2.120047 4.267284 4.329109 9.790089 5.699088 36 H 3.489722 1.079778 2.208768 6.611387 2.940053 37 H 4.822890 2.753571 2.729219 4.584751 2.161129 38 H 6.859531 5.077147 4.648624 2.675348 3.403678 39 H 6.179922 5.875684 4.633382 2.675759 3.403976 40 H 3.778630 4.023008 2.686495 4.593628 2.150926 41 H 4.904164 7.143614 6.283710 9.740890 6.905842 42 H 7.650925 10.059212 9.629277 13.898763 10.611342 43 H 6.517748 8.773103 8.654862 13.586047 9.854575 44 H 3.356426 5.095772 4.951322 9.788062 6.059552 45 H 2.579360 3.930753 3.508938 8.030037 4.423309 46 H 2.771823 4.805879 4.202491 8.590651 5.102969 47 H 2.697439 4.501077 4.416733 9.468507 5.611709 48 H 3.440354 5.716493 5.412539 10.249803 6.538553 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386121 0.000000 26 C 8.005995 9.042601 8.998320 7.905038 6.702828 27 C 8.679136 9.581449 9.338050 8.132270 7.057055 28 C 10.062335 10.964758 10.698586 9.472667 8.421858 29 C 10.818462 11.820571 11.681276 10.510825 9.378519 30 C 10.293849 11.396496 11.419786 10.343437 9.121516 31 C 8.937341 10.064418 10.147877 9.122155 7.867835 32 H 7.956414 8.389989 8.114245 7.365422 6.877192 33 H 9.046786 10.005091 10.067368 9.182569 8.135159 34 H 5.091934 5.978565 5.818514 4.709423 3.527067 35 H 6.793375 8.061471 8.385742 7.534706 6.162453 36 H 2.942627 4.261969 5.272390 5.281479 4.281286 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147641 40 H 3.395675 3.872704 3.390759 2.142451 1.083569 41 H 8.239350 9.026736 8.651398 7.392876 6.419498 42 H 11.896467 12.887434 12.720137 11.530042 10.419660 43 H 11.021406 12.176224 12.282875 11.252868 9.998209 44 H 6.996874 8.149220 8.469584 7.717655 6.493489 45 H 5.341634 6.429115 6.724701 6.024317 4.851541 46 H 6.461706 7.448859 7.319249 6.159577 4.928092 47 H 6.817035 7.974606 8.117502 7.145014 5.828647 48 H 7.844168 8.946318 8.938181 7.824791 6.542701 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720508 2.394061 1.384308 32 H 5.560180 5.493278 6.270949 7.038428 7.091798 33 H 3.049549 3.542915 3.917724 3.899513 3.446033 34 H 3.196782 3.609134 4.993479 5.876980 5.634950 35 H 2.758419 4.040123 4.998658 5.055696 4.099467 36 H 7.296785 8.316170 9.604990 10.031186 9.209375 37 H 8.304626 9.118474 10.487288 11.129032 10.480091 38 H 10.013921 10.597581 11.981768 12.807448 12.337652 39 H 8.132129 8.174933 9.462288 10.593252 10.567484 40 H 5.898409 6.137845 7.480920 8.486484 8.320501 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147681 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752546 3.992747 4.928283 4.987527 4.058877 45 H 3.461353 4.469158 5.690074 6.121619 5.430934 46 H 3.332390 3.678428 4.770693 5.476149 5.248318 47 H 4.010198 4.743020 5.666765 5.989982 5.425556 48 H 2.668764 3.205887 3.956696 4.270960 3.875651 31 32 33 34 35 31 C 0.000000 32 H 6.400373 0.000000 33 H 2.984013 4.162694 0.000000 34 H 4.434794 5.024614 4.939232 0.000000 35 H 2.823826 7.125648 4.718244 3.491067 0.000000 36 H 7.845899 8.834846 8.538024 5.235770 5.212360 37 H 9.101428 8.414173 9.218494 5.622407 6.806253 38 H 10.990940 9.136437 10.836856 6.999284 8.928247 39 H 9.422663 7.413324 9.462685 4.996027 8.072212 40 H 7.124828 6.524312 7.562889 2.752513 5.623860 41 H 3.367017 5.155036 4.125727 3.169519 4.522618 42 H 3.386795 7.796935 4.661518 6.930391 6.062987 43 H 2.135598 7.884386 3.962098 6.556523 4.572163 44 H 2.821544 5.160972 2.696452 3.633613 2.562780 45 H 4.113803 4.605198 3.796815 2.539771 3.070243 46 H 4.258955 7.389610 6.179873 2.648059 3.061398 47 H 4.432712 8.586348 6.758262 3.889287 2.512527 48 H 3.076792 7.833445 5.640700 3.743053 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726907 2.457403 0.000000 39 H 6.291843 4.957326 4.303442 0.000000 40 H 4.747465 4.298084 4.956549 2.472128 0.000000 41 H 8.219351 8.790196 10.065180 7.333047 5.455583 42 H 11.095113 12.212103 13.878816 11.571706 9.507923 43 H 9.719356 11.123947 13.085612 11.529312 9.238720 44 H 5.985872 7.000231 8.945419 8.242352 6.075927 45 H 4.836279 5.447281 7.241129 6.598891 4.561230 46 H 5.816741 6.899189 8.475806 6.380833 4.040740 47 H 5.393047 7.007452 8.908438 7.556031 5.157832 48 H 6.714311 8.125864 9.936822 8.085840 5.700274 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475552 5.984472 4.538681 0.000000 45 H 4.538520 7.176784 6.087470 1.771965 0.000000 46 H 3.518043 6.436031 6.082751 4.762083 4.411236 47 H 4.911896 6.909442 6.005986 4.907008 4.852960 48 H 3.563895 5.172200 4.573848 4.424167 4.756209 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319166 0.0729738 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4786202492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4361641169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000002 -0.000017 0.000019 Rot= 1.000000 0.000000 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3663 3513. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3634. Iteration 1 A^-1*A deviation from orthogonality is 4.20D-15 for 2210 1157. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000139 0.000001931 0.000001281 2 9 0.000000399 0.000001888 0.000001264 3 9 -0.000001571 -0.000000523 -0.000000676 4 8 -0.000000592 -0.000000277 -0.000000356 5 7 0.000001538 -0.000000701 0.000000127 6 7 0.000001549 -0.000001084 -0.000000564 7 7 0.000002296 -0.000001280 -0.000000289 8 7 -0.000000284 0.000000276 0.000000279 9 7 -0.000000127 -0.000003107 -0.000001970 10 6 0.000002154 -0.000001746 -0.000000585 11 6 0.000001727 -0.000000506 0.000000185 12 6 0.000001097 0.000000310 0.000000488 13 6 -0.000000035 0.000000460 0.000000240 14 6 -0.000000577 0.000001148 0.000000571 15 6 -0.000001628 0.000001350 0.000000493 16 6 -0.000000265 0.000001119 0.000000640 17 6 0.000000201 0.000001236 0.000000839 18 6 -0.000000022 0.000000520 0.000000103 19 6 -0.000000010 -0.000002508 -0.000001564 20 6 -0.000000020 -0.000000346 -0.000000227 21 6 0.000000496 -0.000000380 -0.000000170 22 6 0.000000483 -0.000001097 -0.000000577 23 6 -0.000000094 -0.000001770 -0.000001169 24 6 -0.000000576 -0.000001763 -0.000001153 25 6 -0.000000705 -0.000000913 -0.000000743 26 6 -0.000000372 0.000000553 0.000000236 27 6 -0.000000937 -0.000000013 -0.000000167 28 6 -0.000001074 0.000000064 -0.000000254 29 6 -0.000000768 0.000000753 0.000000332 30 6 -0.000000342 0.000001350 0.000000812 31 6 -0.000000066 0.000001172 0.000000735 32 1 0.000002265 -0.000002405 -0.000001015 33 1 0.000001693 -0.000000014 0.000000337 34 1 -0.000000406 -0.000000363 -0.000000231 35 1 -0.000000226 0.000001814 0.000001059 36 1 0.000000428 0.000001457 0.000001006 37 1 0.000000915 0.000000147 0.000000280 38 1 0.000000898 -0.000001129 -0.000000522 39 1 -0.000001030 -0.000002236 -0.000001615 40 1 -0.000001011 -0.000000950 -0.000000835 41 1 -0.000001077 -0.000000594 -0.000000626 42 1 -0.000000977 0.000000817 0.000000273 43 1 -0.000000069 0.000001909 0.000001176 44 1 0.000001315 0.000000905 0.000000839 45 1 0.000001271 0.000000283 0.000000383 46 1 -0.000002055 0.000000803 0.000000031 47 1 -0.000002040 0.000001897 0.000000751 48 1 -0.000001906 0.000001539 0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000001079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000179 RMS 0.000000041 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 DE= -9.14D-10 DEPred=-8.76D-10 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00000 0.00245 0.00269 0.00370 0.00588 Eigenvalues --- 0.00646 0.00885 0.01272 0.01488 0.01627 Eigenvalues --- 0.01784 0.01841 0.01869 0.01899 0.01982 Eigenvalues --- 0.02049 0.02150 0.02159 0.02174 0.02191 Eigenvalues --- 0.02211 0.02216 0.02242 0.02248 0.02262 Eigenvalues --- 0.02294 0.02332 0.02353 0.02427 0.02551 Eigenvalues --- 0.02584 0.02847 0.03746 0.03912 0.04556 Eigenvalues --- 0.04724 0.05092 0.05103 0.05356 0.05581 Eigenvalues --- 0.05638 0.06102 0.06218 0.07185 0.07719 Eigenvalues --- 0.08246 0.08460 0.09068 0.09330 0.12258 Eigenvalues --- 0.13226 0.13658 0.14771 0.15027 0.15611 Eigenvalues --- 0.15821 0.15921 0.15975 0.15996 0.16005 Eigenvalues --- 0.16011 0.16061 0.16162 0.16415 0.17299 Eigenvalues --- 0.19010 0.19345 0.20301 0.21263 0.21844 Eigenvalues --- 0.22191 0.22835 0.22893 0.23413 0.23905 Eigenvalues --- 0.24232 0.24454 0.24705 0.25007 0.25113 Eigenvalues --- 0.25269 0.25617 0.25757 0.26981 0.27422 Eigenvalues --- 0.28346 0.29534 0.30119 0.30689 0.32287 Eigenvalues --- 0.32628 0.33170 0.33426 0.34445 0.34472 Eigenvalues --- 0.34574 0.34727 0.34933 0.35256 0.35476 Eigenvalues --- 0.35505 0.35556 0.35569 0.35630 0.35780 Eigenvalues --- 0.35953 0.35999 0.36143 0.36850 0.37548 Eigenvalues --- 0.38565 0.39346 0.40885 0.42444 0.42822 Eigenvalues --- 0.43060 0.44137 0.44644 0.45770 0.46433 Eigenvalues --- 0.46752 0.46981 0.47446 0.47773 0.48150 Eigenvalues --- 0.48449 0.49083 0.50901 0.51256 0.52545 Eigenvalues --- 0.52759 0.53722 0.56239 0.57975 0.60199 Eigenvalues --- 0.64942 0.70507 1.28975 Eigenvalue 1 is 4.50D-07 Eigenvector: D19 D17 D18 D7 D5 1 -0.33648 -0.30998 -0.30885 -0.22834 -0.22297 D6 D13 D12 D9 D40 1 -0.21270 0.19368 0.18291 -0.15863 -0.15242 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda=-9.27309882D-13. DidBck=T Rises=F RFO-DIIS coefs: -0.14613 0.01126 0.01426 1.15027 -0.02966 Iteration 1 RMS(Cart)= 0.00010653 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 3.27542 0.00000 0.00000 0.00000 0.00000 3.27541 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54142 R5 2.65403 0.00000 0.00000 -0.00001 -0.00001 2.65402 R6 1.84108 0.00000 0.00000 0.00001 0.00001 1.84108 R7 2.55558 0.00000 0.00000 0.00000 -0.00001 2.55557 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00001 0.00001 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06050 0.00000 0.00000 -0.00001 -0.00001 2.06049 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00002 0.00002 2.95525 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90171 0.00000 0.00000 0.00001 0.00001 2.90172 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 -0.00001 -0.00001 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 -0.00001 -0.00001 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 -0.00001 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00001 0.00001 2.64609 R34 2.64535 0.00000 0.00000 0.00001 0.00001 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00001 0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00001 0.00001 2.64400 R40 2.61939 0.00000 0.00000 -0.00001 -0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 -0.00002 -0.00002 1.86065 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11294 0.00000 0.00000 0.00001 0.00001 2.11295 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00001 0.00001 1.78837 A7 1.78571 0.00000 0.00000 0.00001 0.00001 1.78572 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 -0.00001 -0.00001 2.00894 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00001 0.00001 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00002 0.00002 1.86026 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 -0.00002 -0.00002 1.89708 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92945 0.00000 0.00000 -0.00001 0.00000 1.92944 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91502 0.00000 0.00000 0.00001 0.00001 1.91503 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 -0.00001 -0.00001 1.94410 A28 1.92663 0.00000 0.00000 -0.00002 -0.00002 1.92661 A29 1.88490 0.00000 0.00000 0.00003 0.00002 1.88492 A30 1.91484 0.00000 0.00000 0.00002 0.00002 1.91486 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 -0.00001 -0.00001 1.88993 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89868 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00003 0.00003 2.14639 A41 2.15196 0.00000 0.00000 -0.00003 -0.00003 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 -0.00001 -0.00001 2.10974 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24728 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 -0.00001 -0.00001 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00001 0.00001 2.10029 A53 2.07645 0.00000 0.00000 -0.00001 -0.00001 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09922 A56 2.09597 0.00000 0.00000 0.00001 0.00001 2.09598 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 -0.00001 -0.00001 2.09287 A59 2.09846 0.00000 0.00000 0.00001 0.00001 2.09847 A60 2.08790 0.00000 0.00000 -0.00001 -0.00001 2.08789 A61 2.09570 0.00000 0.00000 0.00001 0.00001 2.09571 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00001 0.00001 2.08526 A65 2.09159 0.00000 0.00000 -0.00001 -0.00001 2.09158 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00001 0.00001 2.13977 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 -0.00001 -0.00001 2.08882 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10252 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08162 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05168 A83 2.14768 0.00000 0.00000 0.00000 0.00001 2.14768 A84 3.14149 0.00000 0.00000 -0.00001 -0.00001 3.14147 A85 3.14191 0.00000 0.00000 0.00003 0.00003 3.14194 D1 0.00025 0.00000 0.00000 0.00002 0.00002 0.00027 D2 3.12763 0.00000 0.00000 0.00001 0.00001 3.12764 D3 0.00807 0.00000 0.00000 -0.00002 -0.00002 0.00805 D4 -3.11308 0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.26405 0.00000 0.00000 0.00011 0.00011 1.26417 D6 -0.84941 0.00000 0.00000 0.00010 0.00011 -0.84931 D7 -2.95043 0.00000 0.00000 0.00011 0.00012 -2.95031 D8 0.00509 0.00000 0.00000 -0.00003 -0.00003 0.00506 D9 3.08665 0.00000 0.00000 0.00008 0.00009 3.08673 D10 -0.00610 0.00000 0.00000 0.00003 0.00003 -0.00608 D11 -3.14019 0.00000 0.00000 0.00002 0.00002 -3.14017 D12 -3.08129 0.00000 0.00000 -0.00010 -0.00010 -3.08139 D13 0.06781 0.00000 -0.00001 -0.00010 -0.00011 0.06770 D14 -1.58284 0.00000 -0.00001 0.00004 0.00003 -1.58281 D15 2.55871 0.00000 -0.00001 0.00004 0.00003 2.55874 D16 0.51499 0.00000 -0.00001 0.00005 0.00004 0.51503 D17 1.48571 0.00000 0.00000 0.00017 0.00017 1.48588 D18 -0.65592 0.00000 0.00000 0.00017 0.00017 -0.65576 D19 -2.69964 0.00000 0.00000 0.00019 0.00018 -2.69946 D20 -0.00262 0.00000 0.00000 0.00002 0.00002 -0.00260 D21 3.13200 0.00000 0.00000 0.00002 0.00002 3.13201 D22 -0.00087 0.00000 0.00000 -0.00001 -0.00001 -0.00087 D23 -3.13535 0.00000 0.00000 0.00000 0.00000 -3.13535 D24 0.00414 0.00000 0.00000 -0.00001 -0.00001 0.00412 D25 3.13788 0.00000 0.00000 -0.00001 -0.00001 3.13787 D26 -0.00852 0.00000 0.00000 -0.00002 -0.00002 -0.00854 D27 -3.13585 0.00000 0.00000 -0.00001 -0.00001 -3.13586 D28 0.01515 0.00000 0.00000 0.00000 0.00001 0.01515 D29 -3.13631 0.00000 0.00000 0.00004 0.00004 -3.13627 D30 0.95246 0.00000 0.00000 -0.00001 -0.00001 0.95244 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-2.84753 0.00000 0.00000 -0.00006 -0.00007 -2.84759 D69 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01465 D70 3.13764 0.00000 0.00000 -0.00003 -0.00003 3.13762 D71 3.10443 0.00000 0.00000 -0.00001 -0.00001 3.10443 D72 -0.02645 0.00000 0.00000 -0.00004 -0.00004 -0.02650 D73 2.83197 0.00000 0.00000 0.00001 0.00001 2.83198 D74 -0.30741 0.00000 0.00000 0.00002 0.00002 -0.30739 D75 -0.32082 0.00000 0.00000 0.00005 0.00005 -0.32077 D76 2.82298 0.00000 0.00000 0.00006 0.00006 2.82304 D77 3.13257 0.00000 0.00000 0.00002 0.00002 3.13259 D78 -0.02757 0.00000 0.00000 0.00002 0.00002 -0.02756 D79 -0.01122 0.00000 0.00000 0.00001 0.00001 -0.01121 D80 3.11183 0.00000 0.00000 0.00000 0.00000 3.11183 D81 -3.13621 0.00000 0.00000 -0.00002 -0.00002 -3.13623 D82 -0.00112 0.00000 0.00000 -0.00002 -0.00002 -0.00114 D83 0.00755 0.00000 0.00000 -0.00001 -0.00001 0.00754 D84 -3.14054 0.00000 0.00000 -0.00001 -0.00001 -3.14055 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13920 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11601 0.00000 0.00000 0.00000 0.00000 -3.11601 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01592 D89 3.13799 0.00000 0.00000 0.00001 0.00000 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D92 -3.13153 0.00000 0.00000 -0.00001 -0.00001 -3.13154 D93 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14158 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14073 0.00000 0.00000 0.00001 0.00001 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13508 D99 3.13841 0.00000 0.00000 0.00000 -0.00001 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10964 0.00000 0.00000 -0.00006 -0.00005 -3.10970 D102 0.02718 0.00000 0.00000 -0.00004 -0.00003 0.02715 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00002 0.00002 3.13859 D105 -0.02217 0.00000 0.00000 0.00003 0.00003 -0.02214 D106 3.10870 0.00000 0.00000 0.00006 0.00005 3.10875 D107 -3.13280 0.00000 0.00000 -0.00003 -0.00003 -3.13283 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00001 0.00001 3.13919 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00240 0.00000 0.00000 -0.00001 -0.00001 0.00238 D112 -3.13721 0.00000 0.00000 -0.00003 -0.00002 -3.13723 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00082 D116 3.14021 0.00000 0.00000 0.00001 0.00001 3.14022 D117 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 -0.00001 -0.00001 -3.14036 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13177 0.00000 0.00000 0.00004 0.00003 3.13180 D122 0.00072 0.00000 0.00000 0.00001 0.00001 0.00072 D123 -0.00873 0.00000 0.00000 0.00002 0.00002 -0.00871 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000567 0.000006 NO RMS Displacement 0.000107 0.000004 NO Predicted change in Energy=-4.345939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992917 7.927680 6.677138 2 9 0 -2.007150 10.812347 2.835714 3 9 0 2.411756 9.469621 -0.000358 4 8 0 1.072973 8.393373 4.470952 5 7 0 1.117345 11.169446 5.084594 6 7 0 2.151653 10.906209 5.915115 7 7 0 2.699973 12.550501 4.462893 8 7 0 -0.511400 7.358146 6.486131 9 7 0 3.789808 4.282181 11.978686 10 6 0 3.071551 11.758916 5.503758 11 6 0 1.464420 12.145069 4.227538 12 6 0 -0.104866 10.396022 5.145286 13 6 0 -0.064500 9.168966 4.193315 14 6 0 -1.365202 8.319341 4.372033 15 6 0 -1.373667 7.104117 3.433425 16 6 0 -1.499392 7.859252 5.800246 17 6 0 -2.209260 7.235719 8.040467 18 6 0 -0.890949 7.007130 7.765254 19 6 0 2.997901 4.744524 11.268484 20 6 0 0.109700 6.429070 8.681350 21 6 0 -0.108377 6.398616 10.064178 22 6 0 0.832855 5.843842 10.916346 23 6 0 2.017558 5.316402 10.389637 24 6 0 2.251324 5.349094 9.010548 25 6 0 1.300633 5.902694 8.167320 26 6 0 0.062365 9.652436 2.751260 27 6 0 1.187848 9.325552 1.996964 28 6 0 1.313048 9.799820 0.701401 29 6 0 0.352677 10.600421 0.105735 30 6 0 -0.775820 10.932703 0.846868 31 6 0 -0.899402 10.457814 2.141286 32 1 0 4.042535 11.816148 5.975054 33 1 0 0.795146 12.524521 3.468910 34 1 0 0.904813 7.946528 5.320207 35 1 0 -2.219834 8.956879 4.135689 36 1 0 -2.757763 7.022134 8.945700 37 1 0 -1.011557 6.825752 10.485773 38 1 0 0.658277 5.825736 11.985904 39 1 0 3.170058 4.940602 8.605476 40 1 0 1.475456 5.924323 7.098167 41 1 0 1.961189 8.705533 2.429923 42 1 0 0.485130 10.953988 -0.909492 43 1 0 -1.559184 11.555981 0.432632 44 1 0 -0.946127 11.045124 4.900654 45 1 0 -0.210388 10.061254 6.177558 46 1 0 -0.494435 6.482290 3.614576 47 1 0 -2.270222 6.502683 3.599822 48 1 0 -1.364943 7.426510 2.389845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904037 0.000000 3 F 8.727945 5.419681 0.000000 4 O 4.649257 4.244125 4.789912 0.000000 5 N 5.471700 3.866193 5.515581 2.843432 0.000000 6 N 5.993239 5.175632 6.092968 3.092491 1.352351 7 N 7.660441 5.275026 5.430976 4.464181 2.190556 8 N 2.553189 5.243501 7.421435 2.764576 4.375285 9 N 9.348873 12.642852 13.126540 8.980487 10.104701 10 C 7.268629 5.814435 5.997624 4.048195 2.083770 11 C 6.607176 3.970532 5.092207 3.779908 1.344190 12 C 4.096355 3.020949 5.802521 2.419222 1.447642 13 C 4.035566 2.884038 4.879460 1.404447 2.488585 14 C 2.848923 2.997908 5.891210 2.441304 3.846281 15 C 3.717782 3.809137 5.631687 2.953759 5.045632 16 C 1.733274 4.215096 7.178953 2.944379 4.279819 17 C 1.718020 6.318431 9.539338 4.985444 5.939503 18 C 2.539621 6.326605 8.790702 4.078122 5.342663 19 C 8.191632 11.531722 12.233434 7.951470 9.113540 20 C 3.986092 7.606946 9.482429 4.744874 6.035161 21 C 4.704322 8.679691 10.820213 6.054652 7.004246 22 C 6.078634 9.901933 11.610927 6.935479 7.902678 23 C 6.760641 10.171795 11.196276 6.737271 7.950596 24 C 6.292533 9.279564 9.909637 5.591429 7.111647 25 C 4.975517 7.966940 8.981566 4.463008 6.105364 26 C 5.265173 2.373903 3.622770 2.358794 2.976365 27 C 6.429376 3.622440 2.346913 2.646275 3.596995 28 C 7.599716 4.074828 1.344863 4.030539 4.596363 29 C 7.843461 3.614759 2.351547 4.944190 5.069274 30 C 6.923708 2.342257 3.608191 4.795855 4.647412 31 C 5.599851 1.354632 4.065333 3.685041 3.638234 32 H 8.069120 6.889250 6.623532 4.774517 3.125361 33 H 6.765582 3.344449 4.897108 4.260007 2.133184 34 H 4.127217 4.781751 5.735773 0.974259 3.238499 35 H 2.848837 2.275507 6.230683 3.357457 4.114928 36 H 2.453912 7.229181 10.618196 6.047992 6.864750 37 H 4.432350 8.683752 11.343194 6.555972 7.250699 38 H 6.777343 10.756243 12.650022 7.952310 8.740370 39 H 7.115011 9.724763 9.754353 5.780456 7.443704 40 H 4.914983 7.361374 7.989672 3.627735 5.629745 41 H 6.571686 4.511213 2.587104 2.247703 3.718899 42 H 8.877630 4.500899 2.596490 5.987612 6.031184 43 H 7.363017 2.555087 4.506523 5.765273 5.380889 44 H 4.130824 2.333223 6.146341 3.360535 2.075381 45 H 3.541777 3.867869 6.737382 2.709492 2.045858 46 H 4.208426 4.652346 5.517050 2.615795 5.169933 47 H 3.467387 4.384777 6.609458 3.938341 5.954732 48 H 4.613280 3.474927 4.914349 3.348024 5.237651 6 7 8 9 10 6 N 0.000000 7 N 2.261261 0.000000 8 N 4.472880 6.431715 0.000000 9 N 9.128427 11.226754 7.624311 0.000000 10 C 1.320052 1.359440 5.759285 9.916761 0.000000 11 C 2.203402 1.321498 5.649756 11.283295 2.088235 12 C 2.438197 3.602022 3.345418 9.962073 3.474998 13 C 3.300597 4.376044 2.955637 9.967364 4.273162 14 C 4.630470 5.868272 2.474324 10.036630 5.726802 15 C 5.748267 6.878768 3.182302 10.375273 6.761169 16 C 4.756813 6.436692 1.302947 8.885054 6.015713 17 C 6.083352 8.071339 2.305141 7.760268 7.401430 18 C 5.280459 7.384393 1.379647 6.862058 6.587506 19 C 8.206159 10.360410 6.482061 1.159855 9.079602 20 C 5.645033 7.872535 2.463318 5.387462 6.875821 21 C 6.529996 8.781054 3.726331 4.831199 7.722835 22 C 7.237340 9.492758 4.871031 3.508692 8.324420 23 C 7.161373 9.376789 5.079538 2.595296 8.154060 24 C 6.361852 8.528934 4.247543 3.509285 7.352290 25 C 5.552641 7.737846 2.868484 4.832036 6.672784 26 C 3.993376 4.276148 4.420659 11.308354 4.590066 27 C 4.333510 4.332162 5.187557 11.482185 4.665534 28 C 5.395384 4.861957 6.538615 12.796712 5.476589 29 C 6.089230 5.319534 7.208913 13.881679 6.154108 30 C 5.853027 5.270108 6.681965 13.747428 6.096845 31 C 4.873580 4.767043 5.351276 12.526036 5.363540 32 H 2.099290 2.151366 6.393224 9.636812 1.080835 33 H 3.231558 2.148731 6.123897 12.219675 3.147822 34 H 3.266226 5.015391 1.926456 8.129329 4.388934 35 H 5.106480 6.101285 3.316514 10.930745 6.141806 36 H 6.955059 8.969129 3.347915 7.718616 8.262262 37 H 6.895428 9.100730 4.065801 5.634860 8.113467 38 H 8.055796 10.294983 5.827858 3.491289 9.112888 39 H 6.622964 8.677127 4.887666 3.492300 7.491312 40 H 5.164885 7.235354 2.525478 5.645557 6.255568 41 H 4.126235 4.411637 4.937810 10.681234 4.472640 42 H 7.025301 6.026351 8.283622 14.884188 6.961844 43 H 6.652078 5.947478 7.440733 14.657123 6.870314 44 H 3.262617 3.968859 4.036896 10.874972 4.124921 45 H 2.522313 4.196025 2.737264 9.113306 3.755954 46 H 5.644937 6.909925 3.002205 9.651608 6.642894 47 H 6.656170 7.875521 3.486553 10.576387 7.732238 48 H 6.074725 6.861221 4.184826 11.331555 6.938925 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.346036 1.553558 0.000000 14 C 4.760655 2.549308 1.563851 0.000000 15 C 5.839226 3.921347 2.560264 1.535521 0.000000 16 C 5.442961 2.967975 2.521208 1.506480 2.487545 17 C 7.220531 4.774731 4.810199 3.917152 4.684055 18 C 6.667954 4.355082 4.256206 3.668890 4.359721 19 C 10.329305 8.891577 8.888869 8.909378 9.277200 20 C 7.371863 5.318505 5.261162 4.931397 5.495160 21 C 8.340370 6.338356 6.491824 6.137532 6.787163 22 C 9.211107 7.409912 7.553862 7.334001 7.902603 23 C 9.214560 7.603317 7.587595 7.528098 7.942620 24 C 8.347556 6.779629 6.569642 6.589192 6.879315 25 C 7.383492 5.594471 5.322107 5.229824 5.568219 26 C 3.218443 2.512418 1.526225 2.538109 3.003576 27 C 3.605777 3.567765 2.533151 3.629253 3.682329 28 C 4.237540 4.702558 3.806453 4.778952 4.684998 29 C 4.539952 5.064405 4.351025 5.133784 5.126200 30 C 4.232899 4.383446 3.849085 4.427621 4.658945 31 C 3.575882 3.107913 2.563009 3.125103 3.625167 32 H 3.131881 4.461638 5.200952 6.636336 7.615666 33 H 1.080476 2.854955 3.538857 4.813136 5.838304 34 H 4.374338 2.655196 1.924527 2.488170 3.075886 35 H 4.873061 2.750183 2.166510 1.092112 2.154507 36 H 8.144468 5.732724 5.869218 4.953827 5.683980 37 H 8.578526 6.487659 6.781046 6.303466 7.067123 38 H 10.038729 8.262200 8.510231 8.263387 8.883015 39 H 8.601156 7.242903 6.914375 7.064453 7.216394 40 H 6.851154 5.129060 4.619235 4.608390 4.789546 41 H 3.912621 3.807825 2.725388 3.871151 3.833121 42 H 5.363465 6.108990 5.433879 6.185435 6.094060 43 H 4.887792 5.066523 4.698368 5.102191 5.371989 44 H 2.733807 1.090366 2.190335 2.808017 4.226948 45 H 3.309055 1.090316 2.180523 2.761843 4.198588 46 H 6.023280 4.220442 2.781727 2.169500 1.092032 47 H 6.795447 4.715433 3.510913 2.171547 1.092347 48 H 5.800621 4.242434 2.824856 2.173986 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431316 0.000000 18 C 2.226560 1.365994 0.000000 19 C 7.734908 6.613672 5.702207 0.000000 20 C 3.596576 2.537516 1.474681 4.227607 0.000000 21 C 4.716937 3.034774 2.503549 3.719588 1.400249 22 C 5.972916 4.411628 3.775463 2.453553 2.420878 23 C 6.316449 5.202726 4.266774 1.435441 2.792166 24 C 5.538484 4.939354 3.764801 2.453805 2.421007 25 C 4.155874 3.756646 2.486858 3.720121 1.399864 26 C 3.866641 6.243117 5.748615 10.259048 6.749689 27 C 4.882238 7.240972 6.555123 10.498723 7.364308 28 C 6.137902 8.534820 7.909155 11.834610 8.745833 29 C 6.585714 8.991369 8.551408 12.880051 9.539413 30 C 5.874148 8.214031 7.955340 12.694275 9.079976 31 C 4.527748 6.848208 6.598204 11.451480 7.747355 32 H 6.811795 8.020674 7.118338 8.894916 7.198045 33 H 5.697786 7.609009 7.193267 11.234493 8.049466 34 H 2.453213 4.195535 3.175765 7.072189 3.772555 35 H 2.120041 4.267294 4.329110 9.790069 5.699086 36 H 3.489720 1.079779 2.208773 6.611392 2.940060 37 H 4.822890 2.753559 2.729225 4.584746 2.161137 38 H 6.859525 5.077134 4.648621 2.675360 3.403678 39 H 6.179934 5.875700 4.633388 2.675761 3.403981 40 H 3.778660 4.023036 2.686512 4.593616 2.150936 41 H 4.904171 7.143613 6.283710 9.740869 6.905841 42 H 7.650902 10.059176 9.629252 13.898725 10.611319 43 H 6.517719 8.773051 8.654821 13.585973 9.854529 44 H 3.356360 5.095635 4.951199 9.787858 6.059405 45 H 2.579284 3.930594 3.508791 8.029836 4.423143 46 H 2.771843 4.805912 4.202475 8.590608 5.102941 47 H 2.697466 4.501154 4.416750 9.468507 5.611718 48 H 3.440375 5.716538 5.412538 10.249765 6.538539 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407635 1.399691 0.000000 24 C 2.789234 2.426705 1.399143 0.000000 25 C 2.414398 2.789162 2.407574 1.386118 0.000000 26 C 8.005952 9.042548 8.998265 7.904997 6.702803 27 C 8.679118 9.581425 9.338022 8.132255 7.057051 28 C 10.062317 10.964737 10.698565 9.472658 8.421858 29 C 10.818425 11.820530 11.681238 10.510804 9.378508 30 C 10.293795 11.396435 11.419730 10.343402 9.121494 31 C 8.937282 10.064349 10.147811 9.122108 7.867805 32 H 7.956171 8.389688 8.113925 7.365151 6.876991 33 H 9.046581 10.004859 10.067161 9.182427 8.135058 34 H 5.091939 5.978565 5.818495 4.709393 3.527036 35 H 6.793374 8.061465 8.385727 7.534694 6.162449 36 H 2.942620 4.261966 5.272396 5.281499 4.281308 37 H 1.084399 2.133400 3.385692 3.873397 3.401982 38 H 2.146854 1.083863 2.157576 3.408479 3.873000 39 H 3.873209 3.408589 2.157015 1.083983 2.147639 40 H 3.395688 3.872712 3.390754 2.142442 1.083567 41 H 8.239345 9.026726 8.651383 7.392867 6.419499 42 H 11.896432 12.887395 12.720103 11.530025 10.419651 43 H 11.021339 12.176150 12.282808 11.252825 9.998180 44 H 6.996702 8.149028 8.469393 7.717492 6.493352 45 H 5.341455 6.428922 6.724505 6.024145 4.851387 46 H 6.461687 7.448835 7.319211 6.159532 4.928049 47 H 6.817059 7.974627 8.117506 7.145006 5.828638 48 H 7.844164 8.946305 8.938150 7.824753 6.542669 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405796 1.385312 0.000000 29 C 2.825201 2.428899 1.384953 0.000000 30 C 2.443020 2.785973 2.380747 1.390393 0.000000 31 C 1.394883 2.378962 2.720508 2.394057 1.384309 32 H 5.560239 5.493406 6.271132 7.038604 7.091918 33 H 3.049731 3.543197 3.918077 3.899857 3.446291 34 H 3.196768 3.609121 4.993467 5.876965 5.634938 35 H 2.758419 4.040094 4.998614 5.055648 4.099439 36 H 7.296759 8.316160 9.604974 10.031150 9.209329 37 H 8.304585 9.118457 10.487269 11.128992 10.480034 38 H 10.013860 10.597551 11.981739 12.807397 12.337579 39 H 8.132095 8.174923 9.462287 10.593243 10.567460 40 H 5.898411 6.137862 7.480941 8.486498 8.320508 41 H 2.146023 1.081635 2.146005 3.402905 3.867501 42 H 3.908181 3.404865 2.147680 1.083162 2.162232 43 H 3.410123 3.868867 3.377286 2.162214 1.083387 44 H 2.752550 3.992768 4.928325 4.987575 4.058919 45 H 3.461364 4.469193 5.690123 6.121664 5.430966 46 H 3.332441 3.678435 4.770701 5.476182 5.248387 47 H 4.010232 4.742994 5.666726 5.989967 5.425594 48 H 2.668815 3.205847 3.956650 4.270959 3.875724 31 32 33 34 35 31 C 0.000000 32 H 6.400437 0.000000 33 H 2.984185 4.162702 0.000000 34 H 4.434781 5.024747 4.939367 0.000000 35 H 2.823825 7.125725 4.718344 3.491032 0.000000 36 H 7.845856 8.834669 8.537837 5.235759 5.212371 37 H 9.101369 8.413946 9.218271 5.622427 6.806262 38 H 10.990860 9.136113 10.836588 6.999290 8.928239 39 H 9.422626 7.413061 9.462576 4.995991 8.072199 40 H 7.124827 6.524177 7.562866 2.752470 5.623863 41 H 3.367014 5.155179 4.125993 3.169504 4.522584 42 H 3.386793 7.797142 4.661876 6.930375 6.062930 43 H 2.135599 7.884503 3.962313 6.556509 4.572135 44 H 2.821565 5.160965 2.696394 3.633634 2.562864 45 H 4.113817 4.605217 3.796782 2.539840 3.070300 46 H 4.259034 7.389587 6.180032 2.647841 3.061396 47 H 4.432779 8.586358 6.758413 3.889121 2.512522 48 H 3.076900 7.833484 5.640929 3.742891 2.474033 36 37 38 39 40 36 H 0.000000 37 H 2.336584 0.000000 38 H 4.726895 2.457391 0.000000 39 H 6.291867 4.957339 4.303464 0.000000 40 H 4.747496 4.298102 4.956558 2.472117 0.000000 41 H 8.219349 8.790194 10.065167 7.333043 5.455600 42 H 11.095073 12.212062 13.878768 11.571701 9.507938 43 H 9.719295 11.123875 13.085524 11.529282 9.238722 44 H 5.985722 7.000067 8.945216 8.242201 6.075832 45 H 4.836112 5.447115 7.240931 6.598733 4.561117 46 H 5.816783 6.899183 8.475785 6.380782 4.040693 47 H 5.393138 7.007491 8.908464 7.556012 5.157812 48 H 6.714366 8.125875 9.936812 8.085792 5.700240 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950480 2.518514 0.000000 44 H 4.475565 5.984530 4.538726 0.000000 45 H 4.538556 7.176837 6.087498 1.771947 0.000000 46 H 3.517997 6.436057 6.082829 4.762087 4.411183 47 H 4.911828 6.909414 6.006038 4.907052 4.852944 48 H 3.563799 5.172185 4.573942 4.424244 4.756221 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774628 1.771167 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319136 0.0729747 0.0655475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4778941397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4354383990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000042 0.000002 0.000019 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 3633. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3633 3458. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1619 1400. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001433 0.000003226 0.000001273 2 9 0.000001712 0.000002171 0.000002135 3 9 -0.000000109 -0.000000886 -0.000001662 4 8 -0.000001735 -0.000004513 0.000003951 5 7 -0.000000038 0.000004632 0.000003313 6 7 0.000003244 -0.000005210 0.000001046 7 7 0.000004201 0.000000249 -0.000001947 8 7 -0.000003261 0.000001236 0.000000005 9 7 -0.000000039 -0.000001727 -0.000003072 10 6 -0.000002135 -0.000001561 -0.000001839 11 6 0.000003215 -0.000003929 0.000000891 12 6 0.000000640 -0.000004686 -0.000000322 13 6 -0.000004509 0.000005560 -0.000005212 14 6 0.000001366 0.000001538 0.000000543 15 6 0.000000552 0.000003251 0.000002847 16 6 0.000003650 -0.000005433 -0.000001585 17 6 -0.000000202 -0.000000577 -0.000000265 18 6 0.000000491 0.000001486 0.000002045 19 6 0.000000015 -0.000005113 0.000001269 20 6 0.000002044 -0.000001290 -0.000000991 21 6 0.000001238 -0.000000177 -0.000004624 22 6 0.000005534 -0.000003465 -0.000002633 23 6 -0.000001104 -0.000000471 -0.000002183 24 6 -0.000001103 -0.000002779 0.000004134 25 6 -0.000007315 0.000001958 0.000000644 26 6 -0.000003810 -0.000000485 0.000000855 27 6 0.000000300 -0.000000153 -0.000000936 28 6 -0.000004652 0.000001098 0.000002025 29 6 0.000002132 0.000000446 -0.000000528 30 6 -0.000000077 0.000000413 0.000002067 31 6 -0.000001515 0.000000374 0.000002298 32 1 0.000001671 -0.000001835 -0.000001571 33 1 0.000001569 0.000000409 -0.000000752 34 1 0.000003483 0.000001874 0.000000336 35 1 0.000000032 0.000004953 -0.000000252 36 1 0.000001027 0.000001760 0.000000807 37 1 0.000000400 0.000000503 -0.000000588 38 1 0.000002193 -0.000001578 -0.000001090 39 1 -0.000001941 -0.000001503 -0.000000237 40 1 -0.000001922 -0.000000151 -0.000001741 41 1 -0.000000819 -0.000000126 -0.000001153 42 1 -0.000001056 0.000000940 0.000000496 43 1 0.000000115 0.000001745 0.000001164 44 1 -0.000000429 0.000003646 -0.000001432 45 1 0.000004038 0.000000134 0.000000159 46 1 -0.000003140 0.000000939 -0.000000489 47 1 -0.000003686 0.000000855 0.000001170 48 1 -0.000001698 0.000002256 0.000001632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007315 RMS 0.000002378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006968 RMS 0.000001491 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 DE= 2.31D-09 DEPred=-4.35D-11 R=-5.32D+01 Trust test=-5.32D+01 RLast= 5.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00000 0.00270 0.00359 0.00388 0.00568 Eigenvalues --- 0.00829 0.00900 0.01161 0.01395 0.01521 Eigenvalues --- 0.01698 0.01737 0.01875 0.01912 0.01991 Eigenvalues --- 0.02086 0.02152 0.02161 0.02176 0.02200 Eigenvalues --- 0.02218 0.02229 0.02242 0.02246 0.02268 Eigenvalues --- 0.02295 0.02321 0.02332 0.02367 0.02478 Eigenvalues --- 0.02560 0.02976 0.03487 0.04347 0.04802 Eigenvalues --- 0.04910 0.04970 0.05212 0.05512 0.05605 Eigenvalues --- 0.05877 0.06068 0.06328 0.06601 0.07135 Eigenvalues --- 0.07560 0.08337 0.08940 0.09296 0.12367 Eigenvalues --- 0.14174 0.14686 0.14912 0.15232 0.15653 Eigenvalues --- 0.15859 0.15979 0.15981 0.16000 0.16004 Eigenvalues --- 0.16009 0.16087 0.16253 0.16825 0.17919 Eigenvalues --- 0.19262 0.19411 0.20365 0.20934 0.22038 Eigenvalues --- 0.22118 0.22726 0.22829 0.23251 0.23689 Eigenvalues --- 0.24078 0.24507 0.24653 0.24842 0.25016 Eigenvalues --- 0.25165 0.25414 0.25492 0.26413 0.27243 Eigenvalues --- 0.28413 0.29383 0.29700 0.30682 0.31168 Eigenvalues --- 0.32934 0.33418 0.34108 0.34378 0.34599 Eigenvalues --- 0.34728 0.34779 0.35117 0.35231 0.35476 Eigenvalues --- 0.35508 0.35556 0.35583 0.35605 0.35684 Eigenvalues --- 0.35937 0.36047 0.36184 0.36443 0.36810 Eigenvalues --- 0.37853 0.39572 0.40813 0.42072 0.42769 Eigenvalues --- 0.43031 0.44290 0.44881 0.45775 0.45990 Eigenvalues --- 0.46498 0.46842 0.47185 0.47423 0.47963 Eigenvalues --- 0.48137 0.48842 0.49839 0.51271 0.52228 Eigenvalues --- 0.52529 0.53540 0.55778 0.57198 0.60210 Eigenvalues --- 0.64070 0.67882 1.28048 Eigenvalue 1 is 1.48D-06 Eigenvector: D6 D73 D7 D74 D5 1 0.28044 0.26440 0.26078 0.25964 0.25843 D75 D76 D36 D37 D38 1 0.25263 0.24787 0.17940 0.17266 0.16898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 62 61 60 RFO step: Lambda=-1.15522157D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00836 0.50753 -0.00084 -0.02216 0.50712 Iteration 1 RMS(Cart)= 0.00009780 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 3.27541 0.00000 0.00000 0.00000 0.00001 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54142 0.00000 0.00000 0.00000 0.00000 2.54142 R5 2.65402 0.00000 0.00001 0.00000 0.00001 2.65403 R6 1.84108 0.00000 -0.00001 0.00000 -0.00001 1.84108 R7 2.55557 0.00000 0.00001 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 -0.00001 0.00000 -0.00001 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06049 0.00000 0.00001 0.00000 0.00001 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95525 0.00000 -0.00002 0.00000 -0.00002 2.95523 R22 2.88415 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90172 0.00000 -0.00001 0.00000 -0.00001 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00001 0.00000 0.00001 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00001 0.00000 0.00001 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00001 2.71260 R33 2.64609 0.00000 -0.00001 0.00000 -0.00001 2.64608 R34 2.64536 -0.00001 -0.00001 0.00000 -0.00001 2.64535 R35 2.61840 0.00000 0.00000 0.00000 0.00001 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 -0.00001 -0.00001 0.00000 -0.00001 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 -0.00001 0.00000 -0.00001 2.64399 R40 2.61938 0.00000 0.00001 0.00000 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86065 0.00000 0.00002 0.00000 0.00002 1.86067 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11295 0.00000 -0.00001 0.00000 -0.00001 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78837 0.00000 -0.00001 0.00000 -0.00001 1.78836 A7 1.78572 0.00000 -0.00001 0.00000 -0.00001 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00894 0.00000 0.00001 0.00000 0.00001 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15146 0.00000 -0.00001 0.00000 -0.00001 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86026 0.00000 -0.00002 0.00000 -0.00002 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89708 0.00000 0.00002 0.00000 0.00002 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92944 0.00000 0.00001 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91503 0.00000 -0.00001 0.00000 0.00000 1.91502 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94410 0.00000 0.00001 0.00000 0.00001 1.94411 A28 1.92661 0.00000 0.00002 0.00000 0.00002 1.92663 A29 1.88492 0.00000 -0.00002 0.00000 -0.00002 1.88490 A30 1.91486 0.00000 -0.00002 0.00000 -0.00002 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.88993 0.00000 0.00001 0.00000 0.00001 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 -0.00001 1.92876 A36 1.89868 0.00000 0.00000 0.00000 0.00000 1.89868 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 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-0.00001 0.00072 D123 -0.00871 0.00000 -0.00002 0.00000 -0.00002 -0.00873 D124 -3.13979 0.00000 0.00001 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000527 0.000006 NO RMS Displacement 0.000098 0.000004 NO Predicted change in Energy=-2.304717D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927606 6.677151 2 9 0 -2.007176 10.812307 2.835666 3 9 0 2.411841 9.469651 -0.000268 4 8 0 1.072973 8.393452 4.471020 5 7 0 1.117292 11.169553 5.084531 6 7 0 2.151578 10.906386 5.915106 7 7 0 2.699983 12.550465 4.462665 8 7 0 -0.511362 7.358188 6.486188 9 7 0 3.789799 4.282039 11.978683 10 6 0 3.071507 11.759012 5.503649 11 6 0 1.464425 12.145035 4.227338 12 6 0 -0.104907 10.396113 5.145249 13 6 0 -0.064514 9.169016 4.193339 14 6 0 -1.365198 8.319389 4.372089 15 6 0 -1.373707 7.104182 3.433468 16 6 0 -1.499357 7.859259 5.800290 17 6 0 -2.209258 7.235625 8.040474 18 6 0 -0.890929 7.007114 7.765290 19 6 0 2.997879 4.744385 11.268499 20 6 0 0.109713 6.429039 8.681381 21 6 0 -0.108361 6.398566 10.064204 22 6 0 0.832860 5.843755 10.916365 23 6 0 2.017548 5.316298 10.389656 24 6 0 2.251311 5.349015 9.010571 25 6 0 1.300631 5.902654 8.167349 26 6 0 0.062355 9.652423 2.751270 27 6 0 1.187871 9.325561 1.997013 28 6 0 1.313099 9.799823 0.701452 29 6 0 0.352731 10.600398 0.105750 30 6 0 -0.775800 10.932653 0.846846 31 6 0 -0.899414 10.457773 2.141264 32 1 0 4.042481 11.816287 5.974958 33 1 0 0.795186 12.524396 3.468631 34 1 0 0.904888 7.946739 5.320355 35 1 0 -2.219827 8.956949 4.135778 36 1 0 -2.757769 7.021985 8.945689 37 1 0 -1.011534 6.825718 10.485800 38 1 0 0.658288 5.825635 11.985923 39 1 0 3.170039 4.940517 8.605498 40 1 0 1.475453 5.924308 7.098195 41 1 0 1.961225 8.705581 2.430004 42 1 0 0.485209 10.953966 -0.909472 43 1 0 -1.559164 11.555913 0.432582 44 1 0 -0.946176 11.045197 4.900573 45 1 0 -0.210413 10.061393 6.177537 46 1 0 -0.494478 6.482341 3.614582 47 1 0 -2.270267 6.502755 3.599884 48 1 0 -1.365011 7.426594 2.389896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904097 0.000000 3 F 8.727952 5.419683 0.000000 4 O 4.649237 4.244120 4.789905 0.000000 5 N 5.471782 3.866177 5.515497 2.843430 0.000000 6 N 5.993294 5.175620 6.092913 3.092508 1.352353 7 N 7.660533 5.275004 5.430673 4.464077 2.190558 8 N 2.553188 5.243539 7.421422 2.764559 4.375346 9 N 9.348877 12.642946 13.126514 8.980527 10.104923 10 C 7.268693 5.814414 5.997452 4.048142 2.083765 11 C 6.607276 3.970507 5.091947 3.779813 1.344190 12 C 4.096437 3.020929 5.802473 2.419222 1.447642 13 C 4.035581 2.884028 4.879452 1.404450 2.488581 14 C 2.848902 2.997894 5.891234 2.441301 3.846266 15 C 3.717703 3.809048 5.631728 2.953806 5.045624 16 C 1.733277 4.215135 7.178949 2.944350 4.279860 17 C 1.718020 6.318505 9.539337 4.985439 5.939639 18 C 2.539619 6.326665 8.790692 4.078119 5.342782 19 C 8.191635 11.531822 12.233425 7.951520 9.113772 20 C 3.986087 7.607013 9.482413 4.744885 6.035314 21 C 4.704327 8.679768 10.820194 6.054654 7.004405 22 C 6.078640 9.902020 11.610908 6.935494 7.902867 23 C 6.760642 10.171887 11.196264 6.737310 7.950811 24 C 6.292520 9.279640 9.909624 5.591476 7.111853 25 C 4.975499 7.967002 8.981549 4.463043 6.105539 26 C 5.265184 2.373902 3.622769 2.358792 2.976354 27 C 6.429376 3.622441 2.346912 2.646269 3.596951 28 C 7.599728 4.074828 1.344864 4.030531 4.596290 29 C 7.843495 3.614762 2.351545 4.944182 5.069196 30 C 6.923752 2.342259 3.608189 4.795846 4.647354 31 C 5.599887 1.354632 4.065335 3.685036 3.638207 32 H 8.069176 6.889229 6.623368 4.774474 3.125357 33 H 6.765703 3.344418 4.896764 4.259888 2.133187 34 H 4.127235 4.781765 5.735782 0.974256 3.238403 35 H 2.848821 2.275492 6.230738 3.357446 4.114864 36 H 2.453915 7.229267 10.618195 6.047988 6.864907 37 H 4.432358 8.683820 11.343170 6.555954 7.250828 38 H 6.777357 10.756337 12.650003 7.952321 8.740558 39 H 7.114993 9.724835 9.754338 5.780515 7.443914 40 H 4.914949 7.361413 7.989647 3.627770 5.629895 41 H 6.571677 4.511215 2.587099 2.247702 3.718856 42 H 8.877669 4.500902 2.596489 5.987604 6.031093 43 H 7.363076 2.555089 4.506520 5.765265 5.380829 44 H 4.130945 2.333195 6.146289 3.360540 2.075381 45 H 3.541883 3.867859 6.737333 2.709485 2.045845 46 H 4.208358 4.652265 5.517051 2.615862 5.169962 47 H 3.467274 4.384688 6.609516 3.938384 5.954724 48 H 4.613201 3.474786 4.914426 3.348083 5.237617 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472928 6.431727 0.000000 9 N 9.128675 11.226981 7.624316 0.000000 10 C 1.320051 1.359440 5.759303 9.917012 0.000000 11 C 2.203405 1.321498 5.649782 11.283503 2.088228 12 C 2.438193 3.602022 3.345491 9.962253 3.474989 13 C 3.300606 4.375977 2.955660 9.967440 4.273127 14 C 4.630461 5.868211 2.474340 10.036656 5.726760 15 C 5.748296 6.878677 3.182335 10.375306 6.761140 16 C 4.756836 6.436700 1.302944 8.885056 6.015718 17 C 6.083466 8.071486 2.305141 7.760274 7.401552 18 C 5.280564 7.384492 1.379647 6.862065 6.587598 19 C 8.206418 10.360647 6.482071 1.159855 9.079862 20 C 5.645187 7.872670 2.463316 5.387471 6.875959 21 C 6.530144 8.781225 3.726323 4.831208 7.722992 22 C 7.237530 9.492963 4.871027 3.508699 8.324619 23 C 7.161609 9.376999 5.079544 2.595298 8.154290 24 C 6.362093 8.529106 4.247547 3.509284 7.352502 25 C 5.552841 7.737975 2.868484 4.832041 6.672947 26 C 3.993387 4.276050 4.420665 11.308405 4.590022 27 C 4.333496 4.331966 5.187547 11.482199 4.665433 28 C 5.395342 4.861707 6.538609 12.796715 5.476451 29 C 6.089178 5.319310 7.208922 13.881701 6.153978 30 C 5.852990 5.269965 6.681983 13.747478 6.096758 31 C 4.873570 4.766961 5.351296 12.526101 5.363494 32 H 2.099289 2.151360 6.393237 9.637088 1.080834 33 H 3.231563 2.148728 6.123922 12.219867 3.147816 34 H 3.266110 5.015206 1.926479 8.129335 4.388765 35 H 5.106417 6.101208 3.316521 10.930762 6.141729 36 H 6.955191 8.969317 3.347913 7.718614 8.262415 37 H 6.895533 9.100892 4.065783 5.634874 8.113596 38 H 8.055977 10.295206 5.827854 3.491289 9.113092 39 H 6.623221 8.677288 4.887670 3.492288 7.491531 40 H 5.165070 7.235431 2.525470 5.645565 6.255696 41 H 4.126222 4.411418 4.937791 10.681231 4.472523 42 H 7.025234 6.026101 8.283632 14.884202 6.961693 43 H 6.652034 5.947355 7.440761 14.657186 6.870232 44 H 3.262611 3.968888 4.036988 10.875174 4.124925 45 H 2.522278 4.196031 2.737362 9.113502 3.755933 46 H 5.645015 6.909844 3.002252 9.651661 6.642896 47 H 6.656195 7.875441 3.486584 10.576401 7.732212 48 H 6.074739 6.861093 4.184854 11.331599 6.938875 11 12 13 14 15 11 C 0.000000 12 C 2.522715 0.000000 13 C 3.345967 1.553555 0.000000 14 C 4.760597 2.549292 1.563840 0.000000 15 C 5.839128 3.921334 2.560260 1.535517 0.000000 16 C 5.442982 2.968029 2.521216 1.506478 2.487524 17 C 7.220682 4.774862 4.810236 3.917145 4.684007 18 C 6.668060 4.355200 4.256245 3.668898 4.359721 19 C 10.329523 8.891767 8.888954 8.909409 9.277236 20 C 7.371998 5.318645 5.261213 4.931408 5.495174 21 C 8.340538 6.338495 6.491870 6.137538 6.787168 22 C 9.211302 7.410071 7.553921 7.334015 7.902617 23 C 9.214758 7.603496 7.587672 7.528123 7.942650 24 C 8.347718 6.779800 6.569717 6.589217 6.879349 25 C 7.383619 5.594623 5.322170 5.229843 5.568247 26 C 3.218336 2.512406 1.526218 2.538098 3.003531 27 C 3.605588 3.567737 2.533144 3.629260 3.682338 28 C 4.237308 4.702513 3.806443 4.778968 4.685010 29 C 4.539741 5.064357 4.351014 5.133802 5.126190 30 C 4.232753 4.383405 3.849072 4.427626 4.658895 31 C 3.575792 3.107887 2.562999 3.125095 3.625096 32 H 3.131872 4.461630 5.200924 6.636299 7.615654 33 H 1.080477 2.854961 3.538766 4.813063 5.838155 34 H 4.374180 2.655143 1.924543 2.488245 3.076074 35 H 4.872985 2.750111 2.166486 1.092115 2.154508 36 H 8.144654 5.732867 5.869258 4.953819 5.683921 37 H 8.578686 6.487772 6.781074 6.303459 7.067113 38 H 10.038940 8.262358 8.510288 8.263400 8.883027 39 H 8.601307 7.243074 6.914454 7.064481 7.216436 40 H 6.851233 5.129190 4.619288 4.608402 4.789576 41 H 3.912424 3.807802 2.725388 3.871166 3.833170 42 H 5.363238 6.108935 5.433868 6.185458 6.094058 43 H 4.887671 5.066481 4.698356 5.102198 5.371929 44 H 2.733841 1.090371 2.190334 2.808006 4.226911 45 H 3.309067 1.090316 2.180520 2.761838 4.198603 46 H 6.023194 4.220464 2.781735 2.169497 1.092031 47 H 6.795362 4.715419 3.510910 2.171546 1.092350 48 H 5.800481 4.242390 2.824842 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734913 6.613675 5.702214 0.000000 20 C 3.596571 2.537512 1.474679 4.227616 0.000000 21 C 4.716933 3.034785 2.503548 3.719593 1.400244 22 C 5.972915 4.411636 3.775464 2.453552 2.420878 23 C 6.316451 5.202726 4.266778 1.435444 2.792173 24 C 5.538479 4.939338 3.764796 2.453809 2.421004 25 C 4.155864 3.756625 2.486849 3.720130 1.399856 26 C 3.866640 6.243141 5.748635 10.259110 6.749717 27 C 4.882228 7.240976 6.555122 10.498751 7.364309 28 C 6.137902 8.534831 7.909157 11.834628 8.745833 29 C 6.585731 8.991402 8.551428 12.880088 9.539431 30 C 5.874172 8.214079 7.955374 12.694336 9.080012 31 C 4.527767 6.848255 6.598241 11.451555 7.747397 32 H 6.811794 8.020788 7.118424 8.895199 7.198183 33 H 5.697812 7.609174 7.193377 11.234695 8.049598 34 H 2.453239 4.195549 3.175777 7.072207 3.772561 35 H 2.120047 4.267284 4.329109 9.790090 5.699087 36 H 3.489722 1.079778 2.208768 6.611383 2.940050 37 H 4.822881 2.753577 2.729217 4.584753 2.161128 38 H 6.859527 5.077151 4.648624 2.675347 3.403678 39 H 6.179927 5.875679 4.633382 2.675759 3.403976 40 H 3.778636 4.023001 2.686493 4.593630 2.150925 41 H 4.904153 7.143603 6.283697 9.740879 6.905828 42 H 7.650923 10.059212 9.629273 13.898755 10.611336 43 H 6.517754 8.773114 8.654867 13.586046 9.854577 44 H 3.356441 5.095801 4.951340 9.788068 6.059565 45 H 2.579357 3.930760 3.508943 8.030044 4.423315 46 H 2.771824 4.805874 4.202492 8.590664 5.102975 47 H 2.697442 4.501073 4.416736 9.468521 5.611716 48 H 3.440354 5.716490 5.412539 10.249812 6.538556 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789221 2.426689 1.399139 0.000000 25 C 2.414384 2.789152 2.407578 1.386121 0.000000 26 C 8.005982 9.042589 8.998317 7.905043 6.702836 27 C 8.679118 9.581432 9.338041 8.132271 7.057057 28 C 10.062317 10.964741 10.698576 9.472666 8.421858 29 C 10.818447 11.820557 11.681269 10.510826 9.378522 30 C 10.293839 11.396485 11.419784 10.343444 9.121525 31 C 8.937332 10.064409 10.147876 9.122163 7.867846 32 H 7.956326 8.389893 8.114171 7.365381 6.877163 33 H 9.046755 10.005055 10.067345 9.182565 8.135164 34 H 5.091918 5.978550 5.818509 4.709430 3.527077 35 H 6.793368 8.061466 8.385742 7.534711 6.162459 36 H 2.942633 4.261972 5.272386 5.281469 4.281276 37 H 1.084400 2.133408 3.385695 3.873385 3.401966 38 H 2.146859 1.083862 2.157563 3.408461 3.872989 39 H 3.873195 3.408570 2.157004 1.083981 2.147642 40 H 3.395674 3.872704 3.390761 2.142452 1.083569 41 H 8.239328 9.026715 8.651386 7.392872 6.419495 42 H 11.896452 12.887418 12.720129 11.530042 10.419662 43 H 11.021398 12.176216 12.282874 11.252875 9.998219 44 H 6.996871 8.149216 8.469591 7.717674 6.493513 45 H 5.341619 6.429104 6.724707 6.024340 4.851568 46 H 6.461713 7.448870 7.319260 6.159585 4.928097 47 H 6.817047 7.974621 8.117515 7.145021 5.828651 48 H 7.844171 8.946323 8.938189 7.824798 6.542706 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428897 1.384951 0.000000 30 C 2.443015 2.785970 2.380744 1.390394 0.000000 31 C 1.394881 2.378963 2.720509 2.394060 1.384309 32 H 5.560205 5.493320 6.271006 7.038483 7.091838 33 H 3.049570 3.542938 3.917756 3.899552 3.446070 34 H 3.196782 3.609131 4.993477 5.876979 5.634951 35 H 2.758423 4.040123 4.998660 5.055700 4.099475 36 H 7.296789 8.316167 9.604987 10.031189 9.209385 37 H 8.304604 9.118448 10.487263 11.129010 10.480072 38 H 10.013903 10.597559 11.981745 12.807428 12.337637 39 H 8.132142 8.174942 9.462294 10.593261 10.567498 40 H 5.898428 6.137857 7.480929 8.486496 8.320518 41 H 2.146027 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404863 2.147680 1.083161 2.162233 43 H 3.410119 3.868864 3.377283 2.162214 1.083387 44 H 2.752536 3.992739 4.928275 4.987517 4.058867 45 H 3.461354 4.469165 5.690081 6.121622 5.430933 46 H 3.332385 3.678413 4.770675 5.476134 5.248312 47 H 4.010197 4.743010 5.666752 5.989972 5.425555 48 H 2.668760 3.205875 3.956682 4.270947 3.875644 31 32 33 34 35 31 C 0.000000 32 H 6.400398 0.000000 33 H 2.984042 4.162693 0.000000 34 H 4.434795 5.024579 4.939217 0.000000 35 H 2.823836 7.125650 4.718269 3.491072 0.000000 36 H 7.845911 8.834815 8.538043 5.235768 5.212361 37 H 9.101410 8.414068 9.218451 5.622383 6.806239 38 H 10.990925 9.136321 10.836808 6.999264 8.928239 39 H 9.422678 7.413305 9.462692 4.996043 8.072222 40 H 7.124848 6.524317 7.562914 2.752543 5.623871 41 H 3.367016 5.155077 4.125741 3.169514 4.522615 42 H 3.386795 7.796997 4.661558 6.930389 6.062990 43 H 2.135598 7.884425 3.962136 6.556524 4.572171 44 H 2.821531 5.160967 2.696448 3.633606 2.562786 45 H 4.113799 4.605193 3.796813 2.539768 3.070231 46 H 4.258954 7.389611 6.179884 2.648083 3.061398 47 H 4.432717 8.586349 6.758284 3.889308 2.512528 48 H 3.076791 7.833457 5.640719 3.743071 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336621 0.000000 38 H 4.726915 2.457406 0.000000 39 H 6.291831 4.957325 4.303440 0.000000 40 H 4.747451 4.298082 4.956549 2.472130 0.000000 41 H 8.219340 8.790167 10.065154 7.333053 5.455591 42 H 11.095115 12.212080 13.878795 11.571713 9.507933 43 H 9.719370 11.123931 13.085598 11.529326 9.238738 44 H 5.985905 7.000216 8.945407 8.242378 6.075964 45 H 4.836288 5.447248 7.241107 6.598925 4.561275 46 H 5.816735 6.899195 8.475818 6.380842 4.040741 47 H 5.393041 7.007464 8.908456 7.556036 5.157829 48 H 6.714306 8.125864 9.936828 8.085850 5.700279 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950477 2.518513 0.000000 44 H 4.475544 5.984464 4.538671 0.000000 45 H 4.538529 7.176788 6.087465 1.771964 0.000000 46 H 3.518025 6.436014 6.082747 4.762085 4.411241 47 H 4.911882 6.909430 6.005987 4.907014 4.852958 48 H 3.563883 5.172185 4.573844 4.424162 4.756205 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319156 0.0729739 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4779154086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4354593695 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000065 -0.000004 -0.000022 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3245 386. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2850 2446. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000659 0.000001786 0.000001341 2 9 0.000001045 0.000001538 0.000001228 3 9 -0.000000640 -0.000000784 -0.000001141 4 8 0.000000671 -0.000000313 0.000000371 5 7 0.000001741 0.000000743 0.000000278 6 7 0.000002503 -0.000001888 -0.000000688 7 7 0.000003008 -0.000001625 -0.000000363 8 7 -0.000000059 0.000000525 0.000000262 9 7 0.000000057 -0.000003302 -0.000001658 10 6 0.000002120 -0.000001045 -0.000000119 11 6 0.000000835 -0.000001379 -0.000000180 12 6 -0.000000302 -0.000000287 0.000000346 13 6 -0.000000673 0.000000928 -0.000000403 14 6 -0.000000195 0.000001568 0.000000675 15 6 -0.000001679 0.000001661 0.000000553 16 6 -0.000000837 0.000000705 0.000000413 17 6 0.000000288 0.000001169 0.000001017 18 6 -0.000000528 0.000000611 0.000000533 19 6 -0.000000405 -0.000002029 -0.000002312 20 6 -0.000000086 -0.000000332 -0.000000546 21 6 0.000000288 -0.000000185 0.000000305 22 6 0.000000505 -0.000001184 -0.000000344 23 6 -0.000000232 -0.000001841 -0.000001267 24 6 -0.000000171 -0.000002008 -0.000001023 25 6 -0.000000553 -0.000000923 -0.000000785 26 6 -0.000000684 0.000000868 0.000000536 27 6 -0.000000507 -0.000000142 -0.000000363 28 6 -0.000002337 0.000000390 0.000000293 29 6 -0.000000423 0.000000865 0.000000088 30 6 -0.000000284 0.000001214 0.000001111 31 6 -0.000000777 0.000001141 0.000000657 32 1 0.000002280 -0.000002360 -0.000000994 33 1 0.000001644 0.000000091 0.000000384 34 1 -0.000000587 -0.000000896 -0.000000446 35 1 -0.000000344 0.000001949 0.000000950 36 1 0.000000399 0.000001574 0.000001004 37 1 0.000000945 0.000000007 0.000000337 38 1 0.000000703 -0.000001097 -0.000000535 39 1 -0.000001050 -0.000002163 -0.000001773 40 1 -0.000000840 -0.000000988 -0.000000895 41 1 -0.000001087 -0.000000564 -0.000000792 42 1 -0.000001122 0.000000884 0.000000300 43 1 0.000000021 0.000001893 0.000001113 44 1 0.000001269 0.000000918 0.000000954 45 1 0.000001424 0.000000207 0.000000245 46 1 -0.000002029 0.000000745 0.000000099 47 1 -0.000001990 0.000001929 0.000000771 48 1 -0.000001988 0.000001427 0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001199 RMS 0.000000231 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 DE= -2.24D-09 DEPred=-2.30D-09 R= 9.72D-01 Trust test= 9.72D-01 RLast= 5.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00003 0.00280 0.00438 0.00511 0.00549 Eigenvalues --- 0.00822 0.00902 0.01094 0.01414 0.01669 Eigenvalues --- 0.01818 0.01885 0.01916 0.01948 0.02055 Eigenvalues --- 0.02133 0.02153 0.02172 0.02181 0.02200 Eigenvalues --- 0.02222 0.02240 0.02246 0.02250 0.02261 Eigenvalues --- 0.02309 0.02314 0.02370 0.02434 0.02541 Eigenvalues --- 0.02603 0.03400 0.03523 0.04269 0.04864 Eigenvalues --- 0.05008 0.05279 0.05445 0.05520 0.05674 Eigenvalues --- 0.06059 0.06245 0.06727 0.07194 0.07563 Eigenvalues --- 0.08344 0.08448 0.08707 0.09252 0.12008 Eigenvalues --- 0.14130 0.14494 0.15073 0.15275 0.15786 Eigenvalues --- 0.15894 0.15934 0.15984 0.15995 0.16008 Eigenvalues --- 0.16024 0.16098 0.16400 0.16759 0.18587 Eigenvalues --- 0.19334 0.19506 0.20114 0.20461 0.22019 Eigenvalues --- 0.22102 0.22921 0.22992 0.23415 0.23931 Eigenvalues --- 0.24212 0.24530 0.24765 0.24999 0.25139 Eigenvalues --- 0.25343 0.25725 0.25953 0.26425 0.27273 Eigenvalues --- 0.29199 0.29437 0.30059 0.30517 0.31741 Eigenvalues --- 0.33449 0.33673 0.34287 0.34386 0.34589 Eigenvalues --- 0.34813 0.34880 0.35128 0.35382 0.35456 Eigenvalues --- 0.35504 0.35554 0.35562 0.35619 0.35754 Eigenvalues --- 0.35999 0.36266 0.36331 0.36530 0.37268 Eigenvalues --- 0.38445 0.39764 0.41444 0.42148 0.42815 Eigenvalues --- 0.43566 0.44704 0.44790 0.45940 0.46289 Eigenvalues --- 0.46786 0.47331 0.47556 0.47716 0.48188 Eigenvalues --- 0.48242 0.49993 0.50607 0.52092 0.52450 Eigenvalues --- 0.52910 0.53956 0.55599 0.56478 0.59516 Eigenvalues --- 0.64525 0.69020 1.28931 Eigenvalue 1 is 3.47D-05 Eigenvector: D106 D101 D30 D75 D31 1 0.28136 -0.23675 0.19992 0.19733 0.17675 D32 D7 D64 D73 D6 1 0.17634 0.17614 -0.16693 0.16610 0.16409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 62 61 RFO step: Lambda=-2.82929918D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.00023 0.00724 0.90193 0.06869 0.02237 Iteration 1 RMS(Cart)= 0.00008278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 -0.00001 3.27541 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54142 0.00000 0.00000 0.00000 0.00000 2.54142 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00001 0.00001 2.54016 R9 2.73565 0.00000 0.00000 0.00001 0.00001 2.73566 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00001 0.00001 2.46221 R14 2.60715 0.00000 0.00000 -0.00001 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93581 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 -0.00001 -0.00001 2.06039 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00001 0.00000 2.84684 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 0.00000 -0.00001 -0.00001 2.71259 R33 2.64608 0.00000 0.00000 0.00001 0.00001 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00001 0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00001 0.00001 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 -0.00001 -0.00001 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00001 0.00001 1.56333 A2 1.86067 0.00000 0.00000 0.00001 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-0.00003 -0.00875 D124 -3.13978 0.00000 0.00000 0.00003 0.00004 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000432 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-9.007015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992948 7.927549 6.677138 2 9 0 -2.007218 10.812252 2.835664 3 9 0 2.411905 9.469813 -0.000208 4 8 0 1.072932 8.393391 4.470993 5 7 0 1.117301 11.169461 5.084541 6 7 0 2.151575 10.906250 5.915117 7 7 0 2.700049 12.550313 4.462680 8 7 0 -0.511393 7.358190 6.486188 9 7 0 3.789884 4.282223 11.978657 10 6 0 3.071535 11.758848 5.503667 11 6 0 1.464478 12.144927 4.227342 12 6 0 -0.104935 10.396064 5.145237 13 6 0 -0.064552 9.168962 4.193321 14 6 0 -1.365240 8.319342 4.372068 15 6 0 -1.373736 7.104133 3.433451 16 6 0 -1.499401 7.859223 5.800275 17 6 0 -2.209284 7.235624 8.040483 18 6 0 -0.890956 7.007129 7.765291 19 6 0 2.997936 4.744530 11.268476 20 6 0 0.109697 6.429068 8.681379 21 6 0 -0.108356 6.398622 10.064210 22 6 0 0.832883 5.843828 10.916362 23 6 0 2.017572 5.316381 10.389635 24 6 0 2.251315 5.349073 9.010548 25 6 0 1.300610 5.902683 8.167331 26 6 0 0.062317 9.652388 2.751257 27 6 0 1.187858 9.325577 1.997015 28 6 0 1.313131 9.799925 0.701487 29 6 0 0.352779 10.600539 0.105810 30 6 0 -0.775787 10.932723 0.846886 31 6 0 -0.899447 10.457748 2.141260 32 1 0 4.042505 11.816091 5.974986 33 1 0 0.795264 12.524303 3.468618 34 1 0 0.904859 7.946680 5.320330 35 1 0 -2.219871 8.956895 4.135750 36 1 0 -2.757783 7.021985 8.945704 37 1 0 -1.011527 6.825773 10.485807 38 1 0 0.658335 5.825725 11.985924 39 1 0 3.170048 4.940597 8.605466 40 1 0 1.475414 5.924331 7.098174 41 1 0 1.961211 8.705589 2.430000 42 1 0 0.485296 10.954194 -0.909377 43 1 0 -1.559134 11.556013 0.432638 44 1 0 -0.946187 11.045165 4.900550 45 1 0 -0.210460 10.061340 6.177519 46 1 0 -0.494501 6.482300 3.614568 47 1 0 -2.270292 6.502700 3.599864 48 1 0 -1.365040 7.426545 2.389879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904090 0.000000 3 F 8.727999 5.419683 0.000000 4 O 4.649243 4.244116 4.789904 0.000000 5 N 5.471791 3.866221 5.515386 2.843408 0.000000 6 N 5.993283 5.175657 6.092799 3.092478 1.352353 7 N 7.660548 5.275074 5.430458 4.464032 2.190561 8 N 2.553183 5.243507 7.421452 2.764550 4.375276 9 N 9.348867 12.642863 13.126429 8.980453 10.104730 10 C 7.268689 5.814466 5.997286 4.048102 2.083765 11 C 6.607301 3.970575 5.091761 3.779775 1.344194 12 C 4.096450 3.020930 5.802416 2.419231 1.447649 13 C 4.035586 2.884022 4.879451 1.404451 2.488583 14 C 2.848909 2.997878 5.891282 2.441302 3.846271 15 C 3.717709 3.809042 5.631833 2.953788 5.045617 16 C 1.733274 4.215113 7.178992 2.944354 4.279846 17 C 1.718021 6.318484 9.539377 4.985441 5.939599 18 C 2.539610 6.326629 8.790716 4.078110 5.342708 19 C 8.191623 11.531745 12.233355 7.951453 9.113593 20 C 3.986079 7.606972 9.482418 4.744864 6.035216 21 C 4.704332 8.679728 10.820187 6.054636 7.004302 22 C 6.078643 9.901975 11.610882 6.935465 7.902746 23 C 6.760631 10.171825 11.196220 6.737259 7.950664 24 C 6.292505 9.279581 9.909592 5.591423 7.111711 25 C 4.975479 7.966949 8.981542 4.463001 6.105419 26 C 5.265193 2.373897 3.622769 2.358794 2.976360 27 C 6.429399 3.622437 2.346912 2.646270 3.596902 28 C 7.599770 4.074829 1.344863 4.030534 4.596209 29 C 7.843539 3.614763 2.351549 4.944183 5.069115 30 C 6.923779 2.342259 3.608193 4.795845 4.647316 31 C 5.599896 1.354632 4.065336 3.685038 3.638229 32 H 8.069162 6.889281 6.623204 4.774435 3.125355 33 H 6.765744 3.344497 4.896549 4.259846 2.133192 34 H 4.127250 4.781764 5.735787 0.974255 3.238371 35 H 2.848833 2.275477 6.230778 3.357451 4.114896 36 H 2.453923 7.229250 10.618234 6.047989 6.864868 37 H 4.432370 8.683784 11.343164 6.555943 7.250738 38 H 6.777369 10.756295 12.649970 7.952294 8.740437 39 H 7.114973 9.724764 9.754292 5.780445 7.443751 40 H 4.914917 7.361352 7.989649 3.627717 5.629774 41 H 6.571698 4.511211 2.587098 2.247701 3.718795 42 H 8.877724 4.500901 2.596497 5.987605 6.030989 43 H 7.363108 2.555092 4.506522 5.765264 5.380793 44 H 4.130983 2.333193 6.146214 3.360545 2.075400 45 H 3.541881 3.867842 6.737285 2.709498 2.045845 46 H 4.208362 4.652256 5.517159 2.615833 5.169932 47 H 3.467281 4.384684 6.609633 3.938366 5.954721 48 H 4.613207 3.474785 4.914547 3.348064 5.237617 6 7 8 9 10 6 N 0.000000 7 N 2.261270 0.000000 8 N 4.472834 6.431647 0.000000 9 N 9.128434 11.226708 7.624288 0.000000 10 C 1.320053 1.359439 5.759210 9.916725 0.000000 11 C 2.203408 1.321498 5.649717 11.283285 2.088228 12 C 2.438205 3.602029 3.345450 9.962143 3.474998 13 C 3.300601 4.375970 2.955639 9.967364 4.273121 14 C 4.630451 5.868211 2.474343 10.036625 5.726752 15 C 5.748267 6.878657 3.182355 10.375292 6.761110 16 C 4.756804 6.436682 1.302947 8.885036 6.015689 17 C 6.083401 8.071440 2.305145 7.760271 7.401489 18 C 5.280463 7.384406 1.379644 6.862057 6.587497 19 C 8.206191 10.360398 6.482044 1.159856 9.079598 20 C 5.645054 7.872547 2.463308 5.387464 6.875819 21 C 6.530006 8.781093 3.726319 4.831204 7.722841 22 C 7.237370 9.492801 4.871018 3.508694 8.324439 23 C 7.161418 9.376799 5.079522 2.595296 8.154073 24 C 6.361907 8.528911 4.247528 3.509279 7.352291 25 C 5.552683 7.737820 2.868466 4.832037 6.672777 26 C 3.993392 4.276046 4.420655 11.308330 4.590025 27 C 4.333451 4.331876 5.187556 11.482122 4.665368 28 C 5.395264 4.861558 6.538632 12.796636 5.476340 29 C 6.089102 5.319173 7.208941 13.881617 6.153875 30 C 5.852958 5.269914 6.681985 13.747394 6.096719 31 C 4.873590 4.766990 5.351284 12.526025 5.363520 32 H 2.099288 2.151358 6.393136 9.636755 1.080834 33 H 3.231567 2.148729 6.123871 12.219672 3.147817 34 H 3.266057 5.015149 1.926477 8.129263 4.388704 35 H 5.106434 6.101242 3.316521 10.930732 6.141752 36 H 6.955125 8.969273 3.347913 7.718617 8.262351 37 H 6.895413 9.100782 4.065779 5.634873 8.113467 38 H 8.055818 10.295042 5.827848 3.491283 9.112910 39 H 6.623012 8.677059 4.887648 3.492287 7.491289 40 H 5.164914 7.235275 2.525447 5.645564 6.255529 41 H 4.126159 4.411301 4.937804 10.681155 4.472432 42 H 7.025134 6.025921 8.283660 14.884117 6.961555 43 H 6.652002 5.947311 7.440763 14.657100 6.870195 44 H 3.262632 3.968909 4.036964 10.875079 4.124946 45 H 2.522288 4.196037 2.737308 9.113405 3.755942 46 H 5.644960 6.909792 3.002277 9.651647 6.642836 47 H 6.656166 7.875428 3.486611 10.576409 7.732184 48 H 6.074720 6.861082 4.184869 11.331578 6.938856 11 12 13 14 15 11 C 0.000000 12 C 2.522719 0.000000 13 C 3.345962 1.553562 0.000000 14 C 4.760604 2.549301 1.563839 0.000000 15 C 5.839121 3.921336 2.560251 1.535515 0.000000 16 C 5.442974 2.968026 2.521212 1.506481 2.487530 17 C 7.220653 4.774842 4.810231 3.917158 4.684033 18 C 6.667993 4.355158 4.256224 3.668898 4.359739 19 C 10.329324 8.891665 8.888884 8.909379 9.277222 20 C 7.371901 5.318593 5.261183 4.931403 5.495183 21 C 8.340435 6.338443 6.491844 6.137541 6.787186 22 C 9.211176 7.410010 7.553886 7.334010 7.902626 23 C 9.214598 7.603416 7.587617 7.528101 7.942639 24 C 8.347563 6.779724 6.569663 6.589193 6.879334 25 C 7.383494 5.594559 5.322124 5.229820 5.568234 26 C 3.218328 2.512403 1.526219 2.538101 3.003538 27 C 3.605497 3.567710 2.533144 3.629283 3.682381 28 C 4.237168 4.702468 3.806445 4.779012 4.685102 29 C 4.539607 5.064300 4.351014 5.133849 5.126295 30 C 4.232695 4.383363 3.849070 4.427655 4.658966 31 C 3.575815 3.107882 2.563000 3.125099 3.625113 32 H 3.131871 4.461639 5.200917 6.636287 7.615616 33 H 1.080479 2.854962 3.538755 4.813075 5.838154 34 H 4.374138 2.655151 1.924548 2.488259 3.076068 35 H 4.873025 2.750132 2.166492 1.092114 2.154505 36 H 8.144629 5.732850 5.869254 4.953833 5.683948 37 H 8.578601 6.487725 6.781053 6.303465 7.067135 38 H 10.038814 8.262299 8.510256 8.263400 8.883041 39 H 8.601123 7.242985 6.914386 7.064448 7.216412 40 H 6.851103 5.129120 4.619232 4.608368 4.789550 41 H 3.912317 3.807779 2.725387 3.871187 3.833203 42 H 5.363070 6.108865 5.433868 6.185515 6.094189 43 H 4.887620 5.066435 4.698354 5.102229 5.372010 44 H 2.733861 1.090370 2.190340 2.808026 4.226927 45 H 3.309070 1.090313 2.180520 2.761834 4.198594 46 H 6.023159 4.220457 2.781720 2.169497 1.092032 47 H 6.795363 4.715425 3.510902 2.171545 1.092349 48 H 5.800480 4.242394 2.824834 2.173973 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431325 0.000000 18 C 2.226558 1.365990 0.000000 19 C 7.734893 6.613670 5.702205 0.000000 20 C 3.596568 2.537509 1.474679 4.227608 0.000000 21 C 4.716938 3.034789 2.503552 3.719587 1.400248 22 C 5.972915 4.411639 3.775465 2.453547 2.420879 23 C 6.316437 5.202722 4.266772 1.435440 2.792168 24 C 5.538463 4.939336 3.764795 2.453804 2.421006 25 C 4.155847 3.756618 2.486845 3.720125 1.399858 26 C 3.866641 6.243143 5.748623 10.259042 6.749695 27 C 4.882247 7.240993 6.555126 10.498684 7.364300 28 C 6.137939 8.534864 7.909174 11.834561 8.745833 29 C 6.585766 8.991432 8.551440 12.880016 9.539425 30 C 5.874188 8.214091 7.955369 12.694261 9.079993 31 C 4.527766 6.848254 6.598225 11.451486 7.747373 32 H 6.811758 8.020712 7.118311 8.894893 7.198024 33 H 5.697814 7.609164 7.193327 11.234518 8.049519 34 H 2.453255 4.195559 3.175774 7.072140 3.772542 35 H 2.120048 4.267297 4.329107 9.790062 5.699082 36 H 3.489730 1.079777 2.208764 6.611382 2.940044 37 H 4.822889 2.753582 2.729219 4.584751 2.161129 38 H 6.859533 5.077160 4.648629 2.675341 3.403681 39 H 6.179905 5.875676 4.633380 2.675759 3.403977 40 H 3.778608 4.022989 2.686486 4.593628 2.150926 41 H 4.904174 7.143623 6.283706 9.740813 6.905823 42 H 7.650967 10.059251 9.629292 13.898683 10.611336 43 H 6.517772 8.773128 8.654861 13.585970 9.854557 44 H 3.356453 5.095802 4.951316 9.787982 6.059530 45 H 2.579342 3.930726 3.508889 8.029952 4.423259 46 H 2.771832 4.805903 4.202514 8.590650 5.102986 47 H 2.697449 4.501111 4.416763 9.468527 5.611735 48 H 3.440358 5.716513 5.412552 10.249792 6.538561 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407637 1.399689 0.000000 24 C 2.789230 2.426697 1.399138 0.000000 25 C 2.414392 2.789158 2.407575 1.386123 0.000000 26 C 8.005961 9.042558 8.998267 7.904995 6.702799 27 C 8.679105 9.581406 9.337995 8.132230 7.057033 28 C 10.062309 10.964716 10.698533 9.472632 8.421845 29 C 10.818432 11.820526 11.681221 10.510789 9.378505 30 C 10.293814 11.396448 11.419730 10.343397 9.121494 31 C 8.937307 10.064375 10.147825 9.122114 7.867808 32 H 7.956153 8.389684 8.113921 7.365142 6.876973 33 H 9.046675 10.004951 10.067207 9.182428 8.135055 34 H 5.091904 5.978523 5.818458 4.709374 3.527032 35 H 6.793371 8.061464 8.385723 7.534689 6.162438 36 H 2.942635 4.261975 5.272384 5.281468 4.281268 37 H 1.084398 2.133411 3.385698 3.873393 3.401971 38 H 2.146860 1.083862 2.157567 3.408467 3.872995 39 H 3.873204 3.408578 2.157006 1.083981 2.147643 40 H 3.395681 3.872710 3.390760 2.142455 1.083569 41 H 8.239318 9.026691 8.651341 7.392832 6.419474 42 H 11.896440 12.887388 12.720082 11.530009 10.419652 43 H 11.021371 12.176177 12.282819 11.252829 9.998188 44 H 6.996835 8.149171 8.469527 7.717614 6.493464 45 H 5.341563 6.429045 6.724633 6.024272 4.851507 46 H 6.461733 7.448879 7.319250 6.159570 4.928086 47 H 6.817079 7.974644 8.117519 7.145018 5.828646 48 H 7.844185 8.946327 8.938174 7.824779 6.542690 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405796 1.385313 0.000000 29 C 2.825198 2.428897 1.384951 0.000000 30 C 2.443012 2.785968 2.380746 1.390396 0.000000 31 C 1.394881 2.378962 2.720511 2.394059 1.384305 32 H 5.560210 5.493261 6.270901 7.038385 7.091804 33 H 3.049544 3.542822 3.917580 3.899377 3.445985 34 H 3.196789 3.609137 4.993487 5.876987 5.634957 35 H 2.758427 4.040140 4.998696 5.055740 4.099501 36 H 7.296791 8.316183 9.605019 10.031220 9.209400 37 H 8.304587 9.118438 10.487256 11.128995 10.480049 38 H 10.013873 10.597531 11.981716 12.807393 12.337597 39 H 8.132080 8.174885 9.462245 10.593210 10.567439 40 H 5.898385 6.137833 7.480920 8.486483 8.320487 41 H 2.146027 1.081635 2.146004 3.402902 3.867497 42 H 3.908178 3.404865 2.147681 1.083161 2.162233 43 H 3.410116 3.868862 3.377282 2.162212 1.083386 44 H 2.752521 3.992699 4.928211 4.987438 4.058802 45 H 3.461347 4.469144 5.690043 6.121570 5.430889 46 H 3.332388 3.678455 4.770766 5.476236 5.248376 47 H 4.010203 4.743054 5.666851 5.990091 5.425637 48 H 2.668767 3.205924 3.956791 4.271078 3.875736 31 32 33 34 35 31 C 0.000000 32 H 6.400425 0.000000 33 H 2.984054 4.162693 0.000000 34 H 4.434802 5.024514 4.939178 0.000000 35 H 2.823840 7.125668 4.718316 3.491089 0.000000 36 H 7.845912 8.834735 8.538039 5.235775 5.212378 37 H 9.101388 8.413918 9.218388 5.622377 6.806247 38 H 10.990893 9.136107 10.836705 6.999240 8.928243 39 H 9.422617 7.413030 9.462526 4.995971 8.072189 40 H 7.124804 6.524135 7.562798 2.752482 5.623836 41 H 3.367016 5.154991 4.125619 3.169516 4.522630 42 H 3.386792 7.796862 4.661348 6.930399 6.063039 43 H 2.135595 7.884392 3.962065 6.556531 4.572202 44 H 2.821511 5.160987 2.696466 3.633621 2.562823 45 H 4.113785 4.605202 3.796815 2.539783 3.070236 46 H 4.258967 7.389541 6.179854 2.648064 3.061397 47 H 4.432735 8.586311 6.758296 3.889301 2.512526 48 H 3.076813 7.833431 5.640720 3.743064 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336628 0.000000 38 H 4.726926 2.457414 0.000000 39 H 6.291830 4.957332 4.303447 0.000000 40 H 4.747438 4.298085 4.956555 2.472134 0.000000 41 H 8.219357 8.790160 10.065127 7.332996 5.455570 42 H 11.095155 12.212067 13.878758 11.571668 9.507931 43 H 9.719386 11.123905 13.085557 11.529268 9.238707 44 H 5.985911 7.000188 8.945365 8.242302 6.075907 45 H 4.836257 5.447197 7.241050 6.598847 4.561209 46 H 5.816762 6.899219 8.475832 6.380818 4.040719 47 H 5.393080 7.007502 8.908487 7.556025 5.157810 48 H 6.714331 8.125882 9.936838 8.085820 5.700252 41 42 43 44 45 41 H 0.000000 42 H 4.287889 0.000000 43 H 4.950475 2.518508 0.000000 44 H 4.475511 5.984369 4.538602 0.000000 45 H 4.538514 7.176723 6.087415 1.771963 0.000000 46 H 3.518059 6.436142 6.082819 4.762091 4.411227 47 H 4.911916 6.909582 6.006084 4.907038 4.852951 48 H 3.563917 5.172344 4.573945 4.424174 4.756197 46 47 48 46 H 0.000000 47 H 1.775968 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319165 0.0729754 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4848093287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4423530575 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000103 -0.000011 0.000006 Rot= 1.000000 0.000000 0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2415 618. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 917. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2932 913. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001956 0.000003257 0.000002157 2 9 -0.000000316 0.000000914 0.000000090 3 9 -0.000000758 -0.000000636 -0.000001791 4 8 0.000000055 0.000000354 -0.000001021 5 7 -0.000001929 0.000002076 -0.000004632 6 7 0.000001352 0.000001174 -0.000000603 7 7 0.000002317 -0.000001843 -0.000000690 8 7 -0.000003351 0.000000648 -0.000002928 9 7 -0.000002050 -0.000001517 -0.000003499 10 6 0.000001587 -0.000003222 0.000000872 11 6 -0.000000190 -0.000003351 0.000001783 12 6 0.000006097 -0.000002967 -0.000001907 13 6 -0.000001618 0.000002504 -0.000000525 14 6 0.000000469 0.000000545 0.000003116 15 6 -0.000000858 0.000000607 0.000000792 16 6 0.000002577 -0.000000349 0.000002078 17 6 -0.000000615 0.000001163 -0.000002870 18 6 0.000003256 -0.000000914 0.000002545 19 6 0.000003247 -0.000006210 0.000000768 20 6 0.000000943 0.000000434 0.000001727 21 6 0.000001894 -0.000002765 -0.000003497 22 6 0.000001941 -0.000000377 -0.000003125 23 6 -0.000002228 0.000000306 0.000000606 24 6 -0.000002271 -0.000000084 -0.000002078 25 6 -0.000000361 -0.000000342 0.000001056 26 6 0.000001078 -0.000000100 0.000001010 27 6 0.000000519 0.000000268 -0.000001526 28 6 -0.000003482 0.000000158 0.000003055 29 6 -0.000000408 -0.000000287 -0.000000495 30 6 0.000000374 0.000001610 -0.000002036 31 6 0.000000777 0.000003759 0.000005671 32 1 0.000003040 -0.000002458 -0.000000917 33 1 0.000001810 0.000000091 0.000001501 34 1 -0.000001734 -0.000000084 0.000000054 35 1 -0.000000221 0.000002773 0.000000894 36 1 -0.000000566 0.000001654 0.000001217 37 1 0.000000387 0.000000485 0.000001112 38 1 0.000000877 -0.000001245 -0.000000474 39 1 -0.000001104 -0.000002854 -0.000001535 40 1 -0.000001020 -0.000001530 -0.000000500 41 1 -0.000001544 -0.000000168 -0.000001063 42 1 -0.000001180 0.000000520 0.000000350 43 1 -0.000000679 0.000002070 0.000000901 44 1 0.000002480 0.000002094 0.000000880 45 1 0.000000829 -0.000000208 0.000002631 46 1 -0.000002921 0.000001199 -0.000000046 47 1 -0.000002600 0.000001381 0.000000791 48 1 -0.000001947 0.000001467 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004282 RMS 0.000000931 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 DE= 7.91D-10 DEPred=-9.01D-11 R=-8.78D+00 Trust test=-8.78D+00 RLast= 2.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00003 0.00247 0.00288 0.00450 0.00733 Eigenvalues --- 0.00869 0.00934 0.01201 0.01572 0.01681 Eigenvalues --- 0.01855 0.01875 0.01938 0.02012 0.02058 Eigenvalues --- 0.02152 0.02163 0.02175 0.02192 0.02207 Eigenvalues --- 0.02220 0.02240 0.02242 0.02252 0.02277 Eigenvalues --- 0.02286 0.02345 0.02383 0.02427 0.02507 Eigenvalues --- 0.02590 0.03371 0.03560 0.04386 0.04932 Eigenvalues --- 0.05009 0.05036 0.05371 0.05510 0.05612 Eigenvalues --- 0.05985 0.06098 0.06575 0.06833 0.07406 Eigenvalues --- 0.08267 0.08319 0.08706 0.09363 0.12407 Eigenvalues --- 0.14496 0.14639 0.15215 0.15323 0.15758 Eigenvalues --- 0.15879 0.15973 0.15982 0.16001 0.16005 Eigenvalues --- 0.16010 0.16104 0.16409 0.17062 0.18200 Eigenvalues --- 0.19439 0.20102 0.20605 0.21848 0.22025 Eigenvalues --- 0.22443 0.22837 0.23007 0.23405 0.23867 Eigenvalues --- 0.24290 0.24484 0.24659 0.24877 0.25003 Eigenvalues --- 0.25314 0.25414 0.25772 0.26734 0.27432 Eigenvalues --- 0.28833 0.29480 0.29946 0.30810 0.31851 Eigenvalues --- 0.33483 0.33810 0.34311 0.34573 0.34619 Eigenvalues --- 0.34740 0.34827 0.35156 0.35392 0.35495 Eigenvalues --- 0.35498 0.35555 0.35577 0.35633 0.35684 Eigenvalues --- 0.35994 0.36249 0.36449 0.36679 0.37409 Eigenvalues --- 0.38464 0.40349 0.40691 0.42280 0.42691 Eigenvalues --- 0.43440 0.44296 0.44947 0.45887 0.46214 Eigenvalues --- 0.46600 0.47196 0.47256 0.47589 0.48171 Eigenvalues --- 0.48258 0.48997 0.50399 0.51275 0.52426 Eigenvalues --- 0.52802 0.53327 0.55702 0.56550 0.59849 Eigenvalues --- 0.63981 0.67813 1.28205 Eigenvalue 1 is 3.34D-05 Eigenvector: D76 D75 D18 D19 D74 1 0.35681 0.35007 -0.31889 -0.31106 0.31050 D73 D17 D15 D13 D16 1 0.30377 -0.26785 -0.16945 0.16528 -0.16161 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 62 RFO step: Lambda=-4.45385101D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02118 0.18605 0.00430 0.77591 0.01256 Iteration 1 RMS(Cart)= 0.00009362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27541 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54142 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54016 0.00000 -0.00001 0.00000 -0.00001 2.54015 R9 2.73566 0.00000 -0.00001 0.00000 -0.00001 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 -0.00001 0.00000 -0.00001 2.46221 R14 2.60715 0.00000 0.00001 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00001 0.00000 0.00001 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00001 0.00000 0.00001 2.71259 R33 2.64609 0.00000 -0.00001 0.00000 -0.00001 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 -0.00001 0.00000 -0.00001 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 -0.00001 0.00000 -0.00001 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00001 0.00000 0.00001 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 -0.00001 0.00000 -0.00001 1.56332 A2 1.86068 0.00000 -0.00001 0.00000 -0.00001 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11295 0.00000 -0.00001 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00001 0.00000 0.00001 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95448 0.00000 0.00001 0.00000 0.00001 1.95449 A16 1.90070 0.00000 -0.00002 0.00000 -0.00002 1.90068 A17 1.86024 0.00000 0.00000 0.00000 0.00001 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91503 0.00000 -0.00001 0.00000 -0.00001 1.91502 A25 1.90807 0.00000 0.00001 0.00000 0.00001 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94410 0.00000 0.00001 0.00000 0.00001 1.94411 A28 1.92662 0.00000 0.00001 0.00000 0.00001 1.92663 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91485 0.00000 -0.00001 0.00000 -0.00001 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89868 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00001 0.00000 0.00001 1.98477 A40 2.14637 0.00000 -0.00001 0.00000 -0.00001 2.14636 A41 2.15196 0.00000 0.00000 0.00000 0.00000 2.15196 A42 1.92594 0.00000 0.00001 0.00000 0.00001 1.92595 A43 2.10976 0.00000 -0.00001 0.00000 -0.00001 2.10975 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99296 0.00000 -0.00001 0.00000 -0.00001 1.99295 A46 2.08174 0.00000 0.00001 0.00000 0.00001 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07939 0.00000 -0.00001 0.00000 -0.00001 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10027 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07646 0.00000 -0.00001 0.00000 -0.00001 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 -0.00001 0.00000 -0.00001 2.09846 A60 2.08789 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09959 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07604 0.00000 -0.00001 0.00000 -0.00001 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00001 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00001 0.00000 0.00001 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00000 0.00000 -0.00001 3.14148 A85 3.14191 0.00000 -0.00001 0.00000 -0.00001 3.14191 D1 0.00026 0.00000 0.00000 0.00000 -0.00001 0.00025 D2 3.12764 0.00000 -0.00002 0.00000 -0.00001 3.12763 D3 0.00806 0.00000 0.00001 0.00000 0.00001 0.00807 D4 -3.11307 0.00000 -0.00001 0.00000 -0.00001 -3.11308 D5 1.26402 0.00000 0.00003 0.00000 0.00003 1.26405 D6 -0.84946 0.00000 0.00004 0.00000 0.00004 -0.84942 D7 -2.95047 0.00000 0.00004 0.00000 0.00005 -2.95043 D8 0.00510 0.00000 -0.00001 0.00000 -0.00001 0.00509 D9 3.08665 0.00000 -0.00001 0.00000 0.00000 3.08665 D10 -0.00611 0.00000 0.00001 0.00000 0.00001 -0.00610 D11 -3.14022 0.00000 0.00002 0.00000 0.00002 -3.14019 D12 -3.08130 0.00000 0.00001 0.00000 0.00000 -3.08130 D13 0.06778 0.00000 0.00002 -0.00001 0.00001 0.06779 D14 -1.58283 0.00000 -0.00001 0.00001 -0.00001 -1.58283 D15 2.55872 0.00000 -0.00001 0.00001 0.00000 2.55872 D16 0.51499 0.00000 0.00000 0.00001 0.00001 0.51500 D17 1.48572 0.00000 -0.00001 0.00001 0.00000 1.48573 D18 -0.65591 0.00000 -0.00001 0.00002 0.00001 -0.65590 D19 -2.69964 0.00000 0.00000 0.00002 0.00002 -2.69962 D20 -0.00262 0.00000 0.00001 0.00000 0.00001 -0.00262 D21 3.13199 0.00000 0.00001 0.00000 0.00001 3.13200 D22 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D23 -3.13535 0.00000 0.00000 0.00000 0.00000 -3.13535 D24 0.00414 0.00000 -0.00001 0.00000 -0.00001 0.00414 D25 3.13790 0.00000 -0.00002 0.00000 -0.00002 3.13788 D26 -0.00852 0.00000 0.00000 0.00000 0.00000 -0.00852 D27 -3.13585 0.00000 0.00001 0.00000 0.00000 -3.13585 D28 0.01513 0.00000 0.00002 0.00000 0.00002 0.01515 D29 -3.13633 0.00000 0.00002 0.00000 0.00002 -3.13631 D30 0.95240 0.00000 0.00005 0.00001 0.00006 0.95246 D31 3.07456 0.00000 0.00005 0.00001 0.00005 3.07462 D32 -1.09232 0.00000 0.00005 0.00001 0.00005 -1.09226 D33 3.07655 0.00000 0.00004 0.00001 0.00005 3.07660 D34 -1.08447 0.00000 0.00003 0.00001 0.00004 -1.08444 D35 1.03183 0.00000 0.00003 0.00001 0.00004 1.03187 D36 -1.11148 0.00000 0.00004 0.00001 0.00005 -1.11143 D37 1.01068 0.00000 0.00003 0.00001 0.00004 1.01072 D38 3.12699 0.00000 0.00003 0.00001 0.00004 3.12703 D39 -1.04220 0.00000 -0.00002 0.00000 -0.00002 -1.04222 D40 1.08959 0.00000 -0.00001 0.00000 -0.00001 1.08957 D41 -3.13048 0.00000 -0.00001 0.00000 -0.00001 -3.13049 D42 3.12838 0.00000 -0.00001 0.00000 -0.00001 3.12837 D43 -1.02302 0.00000 0.00000 0.00000 0.00000 -1.02303 D44 1.04010 0.00000 -0.00001 0.00000 -0.00001 1.04010 D45 1.02382 0.00000 -0.00002 0.00000 -0.00002 1.02381 D46 -3.12757 0.00000 -0.00001 0.00000 -0.00001 -3.12759 D47 -1.06445 0.00000 -0.00002 0.00000 -0.00001 -1.06447 D48 -0.02888 0.00000 0.00004 0.00000 0.00004 -0.02884 D49 -3.13851 0.00000 0.00000 0.00000 -0.00001 -3.13852 D50 2.04337 0.00000 0.00004 0.00000 0.00004 2.04341 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06627 D52 -2.13111 0.00000 0.00004 0.00000 0.00004 -2.13107 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00699 0.00000 0.00001 0.00000 0.00002 1.00701 D55 3.10348 0.00000 0.00001 0.00000 0.00001 3.10349 D56 -1.08918 0.00000 0.00001 0.00000 0.00001 -1.08917 D57 -1.13158 0.00000 0.00000 0.00000 0.00000 -1.13158 D58 0.96490 0.00000 0.00000 0.00000 0.00000 0.96490 D59 3.05543 0.00000 0.00000 0.00000 0.00000 3.05543 D60 3.08496 0.00000 0.00000 0.00000 0.00001 3.08497 D61 -1.10174 0.00000 0.00000 0.00000 0.00000 -1.10173 D62 0.98879 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36970 0.00000 -0.00003 -0.00001 -0.00004 2.36966 D64 -0.78745 0.00000 -0.00004 -0.00001 -0.00005 -0.78750 D65 -1.76457 0.00000 -0.00002 -0.00001 -0.00003 -1.76460 D66 1.36146 0.00000 -0.00003 -0.00001 -0.00004 1.36142 D67 0.30966 0.00000 -0.00002 -0.00001 -0.00003 0.30963 D68 -2.84749 0.00000 -0.00003 -0.00001 -0.00004 -2.84753 D69 -0.01464 0.00000 -0.00002 0.00000 -0.00002 -0.01466 D70 3.13767 0.00000 -0.00003 0.00000 -0.00003 3.13764 D71 3.10443 0.00000 0.00000 0.00000 0.00000 3.10443 D72 -0.02645 0.00000 0.00000 0.00000 0.00000 -0.02645 D73 2.83192 0.00000 0.00004 0.00000 0.00004 2.83196 D74 -0.30745 0.00000 0.00003 0.00000 0.00002 -0.30742 D75 -0.32087 0.00000 0.00005 -0.00001 0.00004 -0.32083 D76 2.82294 0.00000 0.00004 -0.00001 0.00003 2.82297 D77 3.13258 0.00000 -0.00001 0.00000 -0.00001 3.13257 D78 -0.02756 0.00000 -0.00001 0.00000 -0.00001 -0.02757 D79 -0.01122 0.00000 0.00001 0.00000 0.00001 -0.01122 D80 3.11183 0.00000 0.00000 0.00000 0.00000 3.11182 D81 -3.13623 0.00000 0.00002 0.00000 0.00002 -3.13621 D82 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00112 D83 0.00754 0.00000 0.00001 0.00000 0.00001 0.00755 D84 -3.14053 0.00000 -0.00001 0.00000 -0.00001 -3.14054 D85 0.00729 0.00000 -0.00002 0.00000 -0.00002 0.00728 D86 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D87 -3.11601 0.00000 -0.00001 0.00000 -0.00001 -3.11601 D88 0.01590 0.00000 0.00001 0.00000 0.00001 0.01591 D89 3.13795 0.00000 0.00004 0.00000 0.00004 3.13799 D90 0.00040 0.00000 0.00001 0.00000 0.00001 0.00041 D91 0.00603 0.00000 0.00002 0.00000 0.00002 0.00605 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 -3.14158 0.00000 -0.00002 0.00000 -0.00002 3.14159 D94 0.00316 0.00000 -0.00001 0.00000 -0.00001 0.00315 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14071 0.00000 0.00002 0.00000 0.00002 3.14073 D97 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D98 -3.13510 0.00000 0.00001 0.00000 0.00001 -3.13509 D99 3.13844 0.00000 -0.00002 0.00000 -0.00003 3.13841 D100 0.00335 0.00000 -0.00001 0.00000 0.00000 0.00334 D101 -3.10957 0.00000 -0.00007 0.00000 -0.00007 -3.10964 D102 0.02722 0.00000 -0.00004 0.00000 -0.00004 0.02718 D103 0.00178 0.00000 -0.00003 0.00000 -0.00003 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02219 0.00000 0.00002 0.00000 0.00002 -0.02217 D106 3.10862 0.00000 0.00008 0.00000 0.00008 3.10870 D107 -3.13278 0.00000 -0.00002 0.00000 -0.00002 -3.13280 D108 -0.00197 0.00000 0.00004 0.00000 0.00004 -0.00193 D109 3.13917 0.00000 0.00001 0.00000 0.00001 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00241 0.00000 -0.00001 0.00000 -0.00001 0.00240 D112 -3.13718 0.00000 -0.00003 0.00000 -0.00003 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00060 0.00000 0.00001 0.00000 0.00001 0.00061 D115 -0.00085 0.00000 0.00002 0.00000 0.00002 -0.00083 D116 3.14019 0.00000 0.00002 0.00000 0.00002 3.14021 D117 0.00069 0.00000 -0.00001 0.00000 -0.00001 0.00069 D118 3.14116 0.00000 0.00001 0.00000 0.00001 3.14116 D119 -3.14034 0.00000 -0.00001 0.00000 -0.00001 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13173 0.00000 0.00004 0.00000 0.00003 3.13177 D122 0.00074 0.00000 -0.00002 0.00000 -0.00002 0.00072 D123 -0.00875 0.00000 0.00002 0.00000 0.00002 -0.00873 D124 -3.13975 0.00000 -0.00003 0.00000 -0.00003 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000447 0.000006 NO RMS Displacement 0.000094 0.000004 NO Predicted change in Energy=-8.189305D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992897 7.927634 6.677163 2 9 0 -2.007178 10.812284 2.835670 3 9 0 2.411863 9.469684 -0.000255 4 8 0 1.072983 8.393449 4.471027 5 7 0 1.117289 11.169564 5.084514 6 7 0 2.151600 10.906404 5.915061 7 7 0 2.699951 12.550492 4.462609 8 7 0 -0.511361 7.358183 6.486195 9 7 0 3.789777 4.282001 11.978687 10 6 0 3.071508 11.759042 5.503584 11 6 0 1.464390 12.145049 4.227312 12 6 0 -0.104902 10.396108 5.145252 13 6 0 -0.064506 9.169011 4.193342 14 6 0 -1.365189 8.319384 4.372094 15 6 0 -1.373696 7.104173 3.433479 16 6 0 -1.499353 7.859260 5.800296 17 6 0 -2.209253 7.235653 8.040488 18 6 0 -0.890929 7.007121 7.765300 19 6 0 2.997862 4.744354 11.268501 20 6 0 0.109708 6.429036 8.681390 21 6 0 -0.108371 6.398552 10.064213 22 6 0 0.832847 5.843730 10.916371 23 6 0 2.017534 5.316275 10.389660 24 6 0 2.251303 5.349003 9.010577 25 6 0 1.300627 5.902652 8.167356 26 6 0 0.062362 9.652419 2.751274 27 6 0 1.187884 9.325570 1.997019 28 6 0 1.313113 9.799841 0.701462 29 6 0 0.352740 10.600411 0.105760 30 6 0 -0.775797 10.932649 0.846853 31 6 0 -0.899412 10.457761 2.141268 32 1 0 4.042493 11.816328 5.974869 33 1 0 0.795129 12.524405 3.468623 34 1 0 0.904888 7.946717 5.320350 35 1 0 -2.219817 8.956943 4.135777 36 1 0 -2.757765 7.022028 8.945706 37 1 0 -1.011544 6.825701 10.485810 38 1 0 0.658271 5.825600 11.985928 39 1 0 3.170030 4.940507 8.605501 40 1 0 1.475452 5.924315 7.098204 41 1 0 1.961243 8.705596 2.430009 42 1 0 0.485218 10.953988 -0.909459 43 1 0 -1.559164 11.555905 0.432589 44 1 0 -0.946182 11.045182 4.900589 45 1 0 -0.210386 10.061386 6.177542 46 1 0 -0.494470 6.482330 3.614599 47 1 0 -2.270259 6.502749 3.599894 48 1 0 -1.364997 7.426579 2.389905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904072 0.000000 3 F 8.727958 5.419683 0.000000 4 O 4.649237 4.244119 4.789910 0.000000 5 N 5.471770 3.866165 5.515468 2.843438 0.000000 6 N 5.993306 5.175609 6.092853 3.092505 1.352354 7 N 7.660521 5.274974 5.430610 4.464090 2.190559 8 N 2.553187 5.243531 7.421436 2.764566 4.375367 9 N 9.348875 12.642944 13.126529 8.980531 10.104966 10 C 7.268699 5.814393 5.997378 4.048147 2.083766 11 C 6.607251 3.970480 5.091916 3.779827 1.344189 12 C 4.096417 3.020931 5.802465 2.419222 1.447643 13 C 4.035574 2.884024 4.879453 1.404452 2.488581 14 C 2.848903 2.997882 5.891243 2.441303 3.846266 15 C 3.717713 3.809037 5.631752 2.953808 5.045624 16 C 1.733276 4.215121 7.178960 2.944355 4.279867 17 C 1.718019 6.318485 9.539347 4.985441 5.939640 18 C 2.539618 6.326652 8.790705 4.078123 5.342797 19 C 8.191634 11.531819 12.233438 7.951522 9.113812 20 C 3.986086 7.607004 9.482427 4.744889 6.035341 21 C 4.704327 8.679765 10.820209 6.054662 7.004441 22 C 6.078639 9.902019 11.610923 6.935502 7.902909 23 C 6.760640 10.171882 11.196278 6.737314 7.950850 24 C 6.292519 9.279632 9.909636 5.591476 7.111883 25 C 4.975497 7.966990 8.981561 4.463041 6.105562 26 C 5.265177 2.373900 3.622769 2.358794 2.976341 27 C 6.429378 3.622440 2.346912 2.646274 3.596932 28 C 7.599729 4.074827 1.344865 4.030536 4.596262 29 C 7.843491 3.614763 2.351546 4.944187 5.069167 30 C 6.923739 2.342259 3.608190 4.795849 4.647329 31 C 5.599872 1.354631 4.065336 3.685038 3.638192 32 H 8.069193 6.889208 6.623277 4.774477 3.125357 33 H 6.765661 3.344384 4.896760 4.259907 2.133187 34 H 4.127231 4.781761 5.735786 0.974256 3.238437 35 H 2.848820 2.275475 6.230740 3.357447 4.114859 36 H 2.453914 7.229243 10.618205 6.047989 6.864903 37 H 4.432359 8.683822 11.343188 6.555966 7.250867 38 H 6.777356 10.756340 12.650020 7.952331 8.740604 39 H 7.114991 9.724824 9.754348 5.780510 7.443940 40 H 4.914948 7.361396 7.989657 3.627762 5.629908 41 H 6.571685 4.511215 2.587097 2.247709 3.718843 42 H 8.877665 4.500901 2.596492 5.987609 6.031061 43 H 7.363060 2.555091 4.506521 5.765268 5.380806 44 H 4.130904 2.333204 6.146294 3.360541 2.075382 45 H 3.541876 3.867870 6.737319 2.709473 2.045846 46 H 4.208366 4.652259 5.517084 2.615866 5.169969 47 H 3.467288 4.384672 6.609542 3.938387 5.954724 48 H 4.613210 3.474781 4.914449 3.348082 5.237613 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472967 6.431757 0.000000 9 N 9.128741 11.227070 7.624313 0.000000 10 C 1.320052 1.359440 5.759344 9.917107 0.000000 11 C 2.203405 1.321499 5.649799 11.283562 2.088229 12 C 2.438197 3.602023 3.345494 9.962262 3.474992 13 C 3.300602 4.375973 2.955664 9.967445 4.273123 14 C 4.630467 5.868205 2.474339 10.036653 5.726762 15 C 5.748297 6.878670 3.182329 10.375292 6.761138 16 C 4.756859 6.436708 1.302944 8.885054 6.015738 17 C 6.083494 8.071494 2.305141 7.760273 7.401579 18 C 5.280603 7.384520 1.379647 6.862064 6.587641 19 C 8.206482 10.360729 6.482068 1.159855 9.079953 20 C 5.645239 7.872718 2.463315 5.387470 6.876022 21 C 6.530211 8.781287 3.726326 4.831206 7.723070 22 C 7.237602 9.493038 4.871028 3.508696 8.324709 23 C 7.161673 9.377074 5.079541 2.595298 8.154376 24 C 6.362144 8.529170 4.247543 3.509284 7.352574 25 C 5.552884 7.738025 2.868479 4.832041 6.673006 26 C 3.993362 4.276023 4.420668 11.308411 4.589993 27 C 4.333455 4.331928 5.187557 11.482209 4.665386 28 C 5.395290 4.861648 6.538619 12.796727 5.476386 29 C 6.089130 5.319243 7.208929 13.881712 6.153912 30 C 5.852954 5.269908 6.681984 13.747484 6.096707 31 C 4.873548 4.766924 5.351295 12.526106 5.363461 32 H 2.099290 2.151360 6.393286 9.637208 1.080834 33 H 3.231563 2.148729 6.123929 12.219916 3.147817 34 H 3.266147 5.015248 1.926481 8.129341 4.388808 35 H 5.106421 6.101191 3.316522 10.930761 6.141724 36 H 6.955217 8.969322 3.347913 7.718616 8.262441 37 H 6.895605 9.100954 4.065789 5.634871 8.113676 38 H 8.056055 10.295288 5.827856 3.491287 9.113190 39 H 6.623262 8.677350 4.887664 3.492291 7.491596 40 H 5.165096 7.235466 2.525462 5.645566 6.255737 41 H 4.126182 4.411392 4.937807 10.681245 4.472481 42 H 7.025181 6.026025 8.283640 14.884214 6.961619 43 H 6.652001 5.947296 7.440760 14.657191 6.870181 44 H 3.262616 3.968887 4.036977 10.875174 4.124928 45 H 2.522286 4.196034 2.737364 9.113500 3.755940 46 H 5.645019 6.909850 3.002244 9.651642 6.642903 47 H 6.656201 7.875434 3.486577 10.576385 7.732214 48 H 6.074731 6.861077 4.184850 11.331585 6.938862 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345964 1.553554 0.000000 14 C 4.760587 2.549290 1.563840 0.000000 15 C 5.839121 3.921332 2.560260 1.535516 0.000000 16 C 5.442980 2.968025 2.521217 1.506478 2.487523 17 C 7.220674 4.774847 4.810233 3.917146 4.684012 18 C 6.668072 4.355195 4.256245 3.668897 4.359720 19 C 10.329577 8.891775 8.888957 8.909405 9.277222 20 C 7.372026 5.318646 5.261215 4.931407 5.495168 21 C 8.340576 6.338505 6.491878 6.137541 6.787163 22 C 9.211350 7.410083 7.553929 7.334016 7.902608 23 C 9.214806 7.603503 7.587676 7.528120 7.942637 24 C 8.347760 6.779802 6.569717 6.589211 6.879335 25 C 7.383649 5.594620 5.322168 5.229836 5.568236 26 C 3.218319 2.512405 1.526217 2.538097 3.003535 27 C 3.605568 3.567732 2.533145 3.629266 3.682352 28 C 4.237275 4.702506 3.806443 4.778974 4.685028 29 C 4.539699 5.064351 4.351014 5.133806 5.126205 30 C 4.232713 4.383401 3.849071 4.427624 4.658900 31 C 3.575763 3.107888 2.562997 3.125090 3.625094 32 H 3.131873 4.461634 5.200920 6.636304 7.615653 33 H 1.080478 2.854958 3.538765 4.813048 5.838146 34 H 4.374216 2.655156 1.924545 2.488237 3.076054 35 H 4.872964 2.750110 2.166484 1.092115 2.154507 36 H 8.144641 5.732849 5.869254 4.953820 5.683928 37 H 8.578724 6.487786 6.781086 6.303466 7.067112 38 H 10.038992 8.262374 8.510299 8.263402 8.883018 39 H 8.601347 7.243072 6.914450 7.064472 7.216420 40 H 6.851253 5.129179 4.619279 4.608392 4.789563 41 H 3.912416 3.807798 2.725391 3.871176 3.833188 42 H 5.363192 6.108928 5.433868 6.185462 6.094075 43 H 4.887627 5.066478 4.698355 5.102195 5.371933 44 H 2.733837 1.090371 2.190335 2.807997 4.226906 45 H 3.309066 1.090316 2.180519 2.761844 4.198605 46 H 6.023200 4.220465 2.781738 2.169497 1.092031 47 H 6.795352 4.715416 3.510909 2.171545 1.092350 48 H 5.800470 4.242391 2.824842 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734911 6.613675 5.702213 0.000000 20 C 3.596571 2.537512 1.474679 4.227615 0.000000 21 C 4.716936 3.034783 2.503548 3.719592 1.400245 22 C 5.972917 4.411635 3.775464 2.453552 2.420878 23 C 6.316449 5.202726 4.266777 1.435443 2.792172 24 C 5.538475 4.939340 3.764796 2.453808 2.421004 25 C 4.155860 3.756627 2.486849 3.720129 1.399856 26 C 3.866640 6.243138 5.748636 10.259114 6.749719 27 C 4.882235 7.240981 6.555130 10.498759 7.364318 28 C 6.137909 8.534836 7.909165 11.834637 8.745842 29 C 6.585734 8.991402 8.551432 12.880095 9.539437 30 C 5.874168 8.214071 7.955371 12.694339 9.080012 31 C 4.527761 6.848245 6.598236 11.451557 7.747396 32 H 6.811822 8.020829 7.118480 8.895314 7.198261 33 H 5.697800 7.609150 7.193375 11.234738 8.049613 34 H 2.453237 4.195550 3.175780 7.072211 3.772566 35 H 2.120047 4.267284 4.329109 9.790089 5.699088 36 H 3.489722 1.079778 2.208768 6.611386 2.940052 37 H 4.822887 2.753574 2.729218 4.584752 2.161129 38 H 6.859530 5.077149 4.648624 2.675348 3.403678 39 H 6.179922 5.875681 4.633381 2.675759 3.403976 40 H 3.778629 4.023004 2.686493 4.593629 2.150925 41 H 4.904166 7.143615 6.283711 9.740891 6.905843 42 H 7.650927 10.059212 9.629277 13.898764 10.611342 43 H 6.517748 8.773102 8.654861 13.586049 9.854575 44 H 3.356422 5.095766 4.951319 9.788066 6.059552 45 H 2.579362 3.930752 3.508938 8.030041 4.423311 46 H 2.771822 4.805879 4.202488 8.590645 5.102965 47 H 2.697441 4.501082 4.416735 9.468505 5.611709 48 H 3.440354 5.716495 5.412538 10.249797 6.538550 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.005989 9.042597 8.998321 7.905044 6.702835 27 C 8.679131 9.581445 9.338051 8.132277 7.057063 28 C 10.062330 10.964754 10.698587 9.472674 8.421865 29 C 10.818457 11.820567 11.681277 10.510832 9.378526 30 C 10.293843 11.396491 11.419787 10.343444 9.121522 31 C 8.937336 10.064414 10.147878 9.122161 7.867841 32 H 7.956425 8.390005 8.114279 7.365472 6.877237 33 H 9.046778 10.005088 10.067382 9.182597 8.135185 34 H 5.091929 5.978561 5.818515 4.709429 3.527074 35 H 6.793373 8.061470 8.385742 7.534707 6.162455 36 H 2.942630 4.261971 5.272389 5.281475 4.281282 37 H 1.084400 2.133407 3.385695 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395674 3.872704 3.390760 2.142452 1.083569 41 H 8.239346 9.026732 8.651399 7.392883 6.419506 42 H 11.896462 12.887429 12.720137 11.530049 10.419667 43 H 11.021401 12.176220 12.282875 11.252874 9.998215 44 H 6.996864 8.149213 8.469587 7.717666 6.493499 45 H 5.341626 6.429110 6.724705 6.024330 4.851555 46 H 6.461704 7.448856 7.319243 6.159568 4.928083 47 H 6.817039 7.974609 8.117500 7.145007 5.828640 48 H 7.844167 8.946315 8.938176 7.824784 6.542694 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378963 2.720508 2.394061 1.384308 32 H 5.560172 5.493265 6.270930 7.038407 7.091781 33 H 3.049564 3.542939 3.917746 3.899526 3.446037 34 H 3.196783 3.609134 4.993480 5.876981 5.634951 35 H 2.758419 4.040123 4.998659 5.055697 4.099467 36 H 7.296784 8.316171 9.604991 10.031186 9.209374 37 H 8.304616 9.118464 10.487278 11.129022 10.480080 38 H 10.013914 10.597574 11.981760 12.807441 12.337645 39 H 8.132139 8.174945 9.462299 10.593263 10.567495 40 H 5.898422 6.137859 7.480933 8.486496 8.320512 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752545 3.992745 4.928281 4.987524 4.058875 45 H 3.461352 4.469156 5.690071 6.121617 5.430933 46 H 3.332394 3.678436 4.770702 5.476157 5.248323 47 H 4.010199 4.743024 5.666770 5.989986 5.425557 48 H 2.668764 3.205889 3.956700 4.270965 3.875653 31 32 33 34 35 31 C 0.000000 32 H 6.400362 0.000000 33 H 2.984017 4.162694 0.000000 34 H 4.434795 5.024624 4.939248 0.000000 35 H 2.823825 7.125649 4.718239 3.491068 0.000000 36 H 7.845898 8.834857 8.538012 5.235769 5.212360 37 H 9.101418 8.414169 9.218471 5.622398 6.806249 38 H 10.990933 9.136444 10.836844 6.999277 8.928245 39 H 9.422673 7.413388 9.462726 4.996037 8.072215 40 H 7.124838 6.524369 7.562928 2.752529 5.623862 41 H 3.367017 5.155026 4.125753 3.169520 4.522619 42 H 3.386795 7.796910 4.661529 6.930391 6.062987 43 H 2.135598 7.884368 3.962094 6.556524 4.572162 44 H 2.821542 5.160971 2.696440 3.633613 2.562777 45 H 4.113803 4.605201 3.796810 2.539771 3.070246 46 H 4.258959 7.389617 6.179890 2.648060 3.061398 47 H 4.432712 8.586354 6.758267 3.889289 2.512526 48 H 3.076792 7.833442 5.640709 3.743051 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336611 0.000000 38 H 4.726911 2.457404 0.000000 39 H 6.291838 4.957326 4.303442 0.000000 40 H 4.747459 4.298083 4.956549 2.472129 0.000000 41 H 8.219352 8.790187 10.065172 7.333060 5.455599 42 H 11.095113 12.212093 13.878808 11.571717 9.507935 43 H 9.719354 11.123937 13.085605 11.529322 9.238730 44 H 5.985865 7.000213 8.945408 8.242368 6.075945 45 H 4.836276 5.447264 7.241118 6.598909 4.561253 46 H 5.816742 6.899189 8.475804 6.380822 4.040728 47 H 5.393052 7.007460 8.908444 7.556021 5.157820 48 H 6.714313 8.125864 9.936821 8.085831 5.700265 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475550 5.984470 4.538679 0.000000 45 H 4.538518 7.176781 6.087469 1.771965 0.000000 46 H 3.518052 6.436040 6.082756 4.762083 4.411238 47 H 4.911901 6.909447 6.005986 4.907004 4.852962 48 H 3.563897 5.172205 4.573851 4.424164 4.756209 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319167 0.0729737 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4783859675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4359298509 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000117 0.000016 -0.000008 Rot= 1.000000 0.000000 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1109 589. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3641 3467. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001849 0.000001179 2 9 0.000000421 0.000001834 0.000001211 3 9 -0.000001562 -0.000000531 -0.000000683 4 8 -0.000000382 -0.000000370 -0.000000171 5 7 0.000001454 -0.000000133 0.000000214 6 7 0.000001806 -0.000001387 -0.000000162 7 7 0.000002061 -0.000001475 -0.000000517 8 7 -0.000000322 0.000000564 -0.000000065 9 7 0.000000036 -0.000003189 -0.000001936 10 6 0.000001900 -0.000001610 -0.000000641 11 6 0.000001950 -0.000000586 -0.000000150 12 6 0.000001100 0.000000376 0.000000400 13 6 -0.000000239 0.000000356 0.000000315 14 6 -0.000000531 0.000001347 0.000000705 15 6 -0.000001813 0.000001330 0.000000408 16 6 -0.000000202 0.000001119 0.000000656 17 6 0.000000276 0.000001364 0.000000843 18 6 -0.000000168 0.000000271 0.000000449 19 6 -0.000000436 -0.000002283 -0.000001763 20 6 -0.000000076 -0.000000275 -0.000000282 21 6 0.000000475 -0.000000418 0.000000089 22 6 0.000000380 -0.000001061 -0.000000568 23 6 0.000000148 -0.000001885 -0.000001103 24 6 -0.000000607 -0.000001675 -0.000001197 25 6 -0.000000358 -0.000001105 -0.000000795 26 6 -0.000000237 0.000000492 0.000000224 27 6 -0.000000871 -0.000000094 -0.000000188 28 6 -0.000001068 0.000000070 -0.000000251 29 6 -0.000000818 0.000000752 0.000000262 30 6 -0.000000321 0.000001364 0.000000824 31 6 -0.000000172 0.000001312 0.000000687 32 1 0.000002271 -0.000002431 -0.000000981 33 1 0.000001760 0.000000039 0.000000439 34 1 -0.000000464 -0.000000285 -0.000000453 35 1 -0.000000263 0.000001749 0.000001110 36 1 0.000000430 0.000001470 0.000001013 37 1 0.000000927 0.000000111 0.000000312 38 1 0.000000838 -0.000001122 -0.000000505 39 1 -0.000000995 -0.000002228 -0.000001675 40 1 -0.000000957 -0.000000974 -0.000000800 41 1 -0.000001096 -0.000000589 -0.000000603 42 1 -0.000000976 0.000000837 0.000000298 43 1 -0.000000080 0.000001927 0.000001195 44 1 0.000001388 0.000000826 0.000000971 45 1 0.000001237 0.000000172 0.000000426 46 1 -0.000001967 0.000000772 0.000000052 47 1 -0.000001947 0.000001937 0.000000729 48 1 -0.000001908 0.000001465 0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003189 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000290 RMS 0.000000058 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 DE= -8.76D-10 DEPred=-8.19D-10 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.76D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00304 0.00382 0.00538 0.00603 Eigenvalues --- 0.00900 0.00908 0.01350 0.01465 0.01705 Eigenvalues --- 0.01789 0.01867 0.01907 0.02006 0.02047 Eigenvalues --- 0.02099 0.02155 0.02166 0.02190 0.02200 Eigenvalues --- 0.02218 0.02239 0.02247 0.02262 0.02273 Eigenvalues --- 0.02304 0.02337 0.02372 0.02388 0.02519 Eigenvalues --- 0.02558 0.03206 0.03789 0.04247 0.04628 Eigenvalues --- 0.05076 0.05345 0.05411 0.05573 0.05641 Eigenvalues --- 0.05939 0.06293 0.06688 0.07296 0.07773 Eigenvalues --- 0.08353 0.08863 0.08933 0.09266 0.12548 Eigenvalues --- 0.14661 0.14741 0.15206 0.15372 0.15652 Eigenvalues --- 0.15767 0.15969 0.15978 0.16005 0.16011 Eigenvalues --- 0.16015 0.16127 0.16302 0.16947 0.17314 Eigenvalues --- 0.19404 0.20410 0.21500 0.21709 0.22089 Eigenvalues --- 0.22460 0.22560 0.23008 0.23443 0.23813 Eigenvalues --- 0.24397 0.24537 0.24637 0.24942 0.24982 Eigenvalues --- 0.25334 0.25515 0.25947 0.26822 0.27723 Eigenvalues --- 0.28844 0.29738 0.29904 0.30332 0.32261 Eigenvalues --- 0.33226 0.33872 0.34234 0.34326 0.34459 Eigenvalues --- 0.34669 0.34836 0.35167 0.35440 0.35463 Eigenvalues --- 0.35496 0.35559 0.35573 0.35612 0.35662 Eigenvalues --- 0.35970 0.35996 0.36325 0.37150 0.37395 Eigenvalues --- 0.38622 0.40409 0.41541 0.42359 0.42897 Eigenvalues --- 0.43255 0.44322 0.45500 0.45864 0.46434 Eigenvalues --- 0.46699 0.47170 0.47682 0.47891 0.48235 Eigenvalues --- 0.48497 0.49241 0.50942 0.52713 0.52910 Eigenvalues --- 0.53750 0.55082 0.55577 0.57873 0.60624 Eigenvalues --- 0.63774 0.67169 1.28639 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 65 64 63 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.29434 0.01085 0.00422 0.00167 0.68892 Iteration 1 RMS(Cart)= 0.00001120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 0.00000 0.00000 0.00000 0.00000 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 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0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.131156D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927632 6.677162 2 9 0 -2.007180 10.812287 2.835669 3 9 0 2.411858 9.469680 -0.000258 4 8 0 1.072980 8.393451 4.471027 5 7 0 1.117290 11.169559 5.084521 6 7 0 2.151592 10.906398 5.915078 7 7 0 2.699969 12.550469 4.462617 8 7 0 -0.511363 7.358184 6.486193 9 7 0 3.789785 4.282016 11.978685 10 6 0 3.071511 11.759026 5.503603 11 6 0 1.464407 12.145033 4.227313 12 6 0 -0.104904 10.396109 5.145252 13 6 0 -0.064509 9.169012 4.193341 14 6 0 -1.365193 8.319386 4.372092 15 6 0 -1.373701 7.104175 3.433477 16 6 0 -1.499355 7.859261 5.800295 17 6 0 -2.209255 7.235651 8.040486 18 6 0 -0.890930 7.007121 7.765298 19 6 0 2.997869 4.744367 11.268500 20 6 0 0.109709 6.429039 8.681388 21 6 0 -0.108375 6.398544 10.064210 22 6 0 0.832844 5.843726 10.916368 23 6 0 2.017539 5.316284 10.389658 24 6 0 2.251312 5.349022 9.010576 25 6 0 1.300634 5.902668 8.167355 26 6 0 0.062358 9.652419 2.751273 27 6 0 1.187879 9.325569 1.997017 28 6 0 1.313108 9.799839 0.701460 29 6 0 0.352737 10.600411 0.105758 30 6 0 -0.775800 10.932651 0.846852 31 6 0 -0.899415 10.457763 2.141267 32 1 0 4.042492 11.816307 5.974895 33 1 0 0.795155 12.524389 3.468615 34 1 0 0.904884 7.946718 5.320349 35 1 0 -2.219821 8.956945 4.135777 36 1 0 -2.757766 7.022027 8.945704 37 1 0 -1.011554 6.825681 10.485806 38 1 0 0.658264 5.825588 11.985924 39 1 0 3.170045 4.940537 8.605502 40 1 0 1.475463 5.924338 7.098204 41 1 0 1.961238 8.705593 2.430007 42 1 0 0.485215 10.953988 -0.909461 43 1 0 -1.559166 11.555908 0.432588 44 1 0 -0.946182 11.045186 4.900589 45 1 0 -0.210392 10.061384 6.177541 46 1 0 -0.494474 6.482333 3.614594 47 1 0 -2.270262 6.502750 3.599893 48 1 0 -1.365003 7.426582 2.389902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904075 0.000000 3 F 8.727958 5.419683 0.000000 4 O 4.649237 4.244119 4.789911 0.000000 5 N 5.471769 3.866172 5.515475 2.843434 0.000000 6 N 5.993298 5.175616 6.092872 3.092506 1.352354 7 N 7.660521 5.274986 5.430609 4.464074 2.190559 8 N 2.553187 5.243531 7.421433 2.764564 4.375360 9 N 9.348876 12.642942 13.126523 8.980526 10.104948 10 C 7.268693 5.814403 5.997393 4.048139 2.083766 11 C 6.607255 3.970491 5.091908 3.779813 1.344189 12 C 4.096419 3.020932 5.802467 2.419221 1.447644 13 C 4.035575 2.884024 4.879453 1.404452 2.488581 14 C 2.848903 2.997883 5.891242 2.441303 3.846266 15 C 3.717712 3.809037 5.631749 2.953809 5.045625 16 C 1.733276 4.215122 7.178958 2.944354 4.279864 17 C 1.718019 6.318487 9.539346 4.985439 5.939635 18 C 2.539618 6.326653 8.790703 4.078122 5.342790 19 C 8.191634 11.531816 12.233433 7.951518 9.113795 20 C 3.986087 7.607004 9.482424 4.744887 6.035330 21 C 4.704327 8.679769 10.820210 6.054664 7.004438 22 C 6.078639 9.902022 11.610923 6.935502 7.902902 23 C 6.760641 10.171881 11.196273 6.737310 7.950834 24 C 6.292520 9.279628 9.909628 5.591469 7.111861 25 C 4.975499 7.966986 8.981553 4.463034 6.105541 26 C 5.265178 2.373900 3.622769 2.358795 2.976347 27 C 6.429378 3.622440 2.346912 2.646274 3.596938 28 C 7.599729 4.074827 1.344865 4.030536 4.596270 29 C 7.843492 3.614763 2.351546 4.944187 5.069176 30 C 6.923741 2.342259 3.608190 4.795849 4.647338 31 C 5.599874 1.354631 4.065336 3.685038 3.638200 32 H 8.069183 6.889218 6.623298 4.774471 3.125357 33 H 6.765672 3.344397 4.896739 4.259891 2.133187 34 H 4.127230 4.781761 5.735785 0.974256 3.238431 35 H 2.848820 2.275476 6.230740 3.357448 4.114861 36 H 2.453914 7.229245 10.618204 6.047988 6.864898 37 H 4.432359 8.683830 11.343192 6.555971 7.250871 38 H 6.777356 10.756344 12.650022 7.952333 8.740601 39 H 7.114993 9.724817 9.754336 5.780500 7.443912 40 H 4.914950 7.361389 7.989646 3.627750 5.629881 41 H 6.571684 4.511214 2.587097 2.247709 3.718846 42 H 8.877666 4.500901 2.596492 5.987609 6.031070 43 H 7.363062 2.555090 4.506521 5.765268 5.380814 44 H 4.130909 2.333207 6.146295 3.360541 2.075383 45 H 3.541874 3.867869 6.737322 2.709472 2.045846 46 H 4.208366 4.652258 5.517079 2.615867 5.169967 47 H 3.467286 4.384673 6.609539 3.938387 5.954724 48 H 4.613209 3.474780 4.914447 3.348085 5.237616 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472955 6.431744 0.000000 9 N 9.128715 11.227034 7.624313 0.000000 10 C 1.320052 1.359440 5.759329 9.917070 0.000000 11 C 2.203405 1.321499 5.649790 11.283536 2.088229 12 C 2.438197 3.602023 3.345492 9.962255 3.474992 13 C 3.300605 4.375967 2.955663 9.967441 4.273122 14 C 4.630466 5.868202 2.474339 10.036653 5.726759 15 C 5.748299 6.878664 3.182330 10.375295 6.761136 16 C 4.756851 6.436702 1.302944 8.885054 6.015730 17 C 6.083479 8.071487 2.305141 7.760274 7.401566 18 C 5.280588 7.384508 1.379647 6.862064 6.587624 19 C 8.206456 10.360695 6.482068 1.159855 9.079917 20 C 5.645220 7.872699 2.463316 5.387470 6.875998 21 C 6.530199 8.781277 3.726327 4.831206 7.723055 22 C 7.237586 9.493022 4.871030 3.508697 8.324688 23 C 7.161649 9.377044 5.079542 2.595298 8.154343 24 C 6.362113 8.529130 4.247542 3.509283 7.352533 25 C 5.552855 7.737989 2.868479 4.832041 6.672969 26 C 3.993373 4.276023 4.420667 11.308407 4.590001 27 C 4.333470 4.331925 5.187555 11.482205 4.665396 28 C 5.395308 4.861650 6.538617 12.796722 5.476401 29 C 6.089147 5.319251 7.208928 13.881707 6.153929 30 C 5.852968 5.269920 6.681984 13.747480 6.096722 31 C 4.873558 4.766932 5.351295 12.526102 5.363473 32 H 2.099290 2.151360 6.393269 9.637162 1.080834 33 H 3.231563 2.148729 6.123924 12.219894 3.147817 34 H 3.266144 5.015232 1.926478 8.129338 4.388798 35 H 5.106420 6.101193 3.316522 10.930760 6.141725 36 H 6.955202 8.969315 3.347913 7.718617 8.262426 37 H 6.895600 9.100956 4.065791 5.634871 8.113671 38 H 8.056043 10.295277 5.827858 3.491288 9.113174 39 H 6.623226 8.677299 4.887663 3.492290 7.491547 40 H 5.165062 7.235423 2.525461 5.645565 6.255694 41 H 4.126197 4.411382 4.937804 10.681239 4.472488 42 H 7.025199 6.026035 8.283639 14.884209 6.961637 43 H 6.652014 5.947311 7.440760 14.657187 6.870198 44 H 3.262615 3.968893 4.036977 10.875168 4.124930 45 H 2.522282 4.196035 2.737360 9.113494 3.755937 46 H 5.645019 6.909839 3.002246 9.651647 6.642897 47 H 6.656200 7.875429 3.486577 10.576388 7.732211 48 H 6.074737 6.861075 4.184851 11.331588 6.938865 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345958 1.553555 0.000000 14 C 4.760585 2.549290 1.563840 0.000000 15 C 5.839117 3.921333 2.560260 1.535516 0.000000 16 C 5.442977 2.968025 2.521216 1.506478 2.487523 17 C 7.220672 4.774847 4.810233 3.917146 4.684012 18 C 6.668065 4.355194 4.256245 3.668898 4.359721 19 C 10.329553 8.891768 8.888954 8.909405 9.277225 20 C 7.372014 5.318643 5.261214 4.931407 5.495170 21 C 8.340573 6.338508 6.491881 6.137542 6.787163 22 C 9.211341 7.410084 7.553930 7.334017 7.902609 23 C 9.214786 7.603498 7.587673 7.528120 7.942640 24 C 8.347730 6.779791 6.569711 6.589211 6.879340 25 C 7.383623 5.594610 5.322162 5.229836 5.568240 26 C 3.218316 2.512407 1.526217 2.538097 3.003534 27 C 3.605560 3.567734 2.533145 3.629265 3.682350 28 C 4.237271 4.702508 3.806443 4.778973 4.685026 29 C 4.539700 5.064353 4.351014 5.133805 5.126203 30 C 4.232719 4.383403 3.849071 4.427624 4.658899 31 C 3.575769 3.107889 2.562997 3.125090 3.625094 32 H 3.131873 4.461633 5.200920 6.636301 7.615651 33 H 1.080477 2.854960 3.538758 4.813047 5.838141 34 H 4.374202 2.655155 1.924545 2.488236 3.076054 35 H 4.872968 2.750110 2.166484 1.092115 2.154508 36 H 8.144640 5.732848 5.869253 4.953819 5.683928 37 H 8.578731 6.487795 6.781092 6.303468 7.067111 38 H 10.038989 8.262377 8.510302 8.263404 8.883019 39 H 8.601308 7.243057 6.914441 7.064471 7.216425 40 H 6.851218 5.129164 4.619270 4.608391 4.789570 41 H 3.912403 3.807800 2.725391 3.871174 3.833185 42 H 5.363194 6.108930 5.433868 6.185462 6.094074 43 H 4.887638 5.066480 4.698355 5.102195 5.371932 44 H 2.733844 1.090371 2.190336 2.808000 4.226909 45 H 3.309069 1.090316 2.180518 2.761841 4.198602 46 H 6.023189 4.220464 2.781737 2.169497 1.092031 47 H 6.795349 4.715416 3.510909 2.171545 1.092350 48 H 5.800467 4.242392 2.824843 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734911 6.613675 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716937 3.034782 2.503548 3.719592 1.400245 22 C 5.972917 4.411635 3.775464 2.453552 2.420878 23 C 6.316450 5.202727 4.266777 1.435443 2.792172 24 C 5.538475 4.939342 3.764796 2.453808 2.421005 25 C 4.155860 3.756629 2.486849 3.720129 1.399857 26 C 3.866640 6.243138 5.748636 10.259111 6.749718 27 C 4.882234 7.240980 6.555128 10.498755 7.364316 28 C 6.137908 8.534835 7.909164 11.834633 8.745840 29 C 6.585734 8.991402 8.551431 12.880091 9.539435 30 C 5.874168 8.214071 7.955372 12.694336 9.080011 31 C 4.527762 6.848246 6.598237 11.451554 7.747395 32 H 6.811811 8.020811 7.118459 8.895269 7.198233 33 H 5.697800 7.609154 7.193373 11.234718 8.049605 34 H 2.453235 4.195548 3.175778 7.072209 3.772564 35 H 2.120047 4.267284 4.329109 9.790088 5.699087 36 H 3.489722 1.079778 2.208768 6.611387 2.940053 37 H 4.822889 2.753571 2.729219 4.584751 2.161129 38 H 6.859531 5.077147 4.648624 2.675348 3.403678 39 H 6.179921 5.875683 4.633382 2.675759 3.403976 40 H 3.778630 4.023007 2.686494 4.593628 2.150926 41 H 4.904164 7.143613 6.283709 9.740886 6.905840 42 H 7.650926 10.059212 9.629277 13.898760 10.611341 43 H 6.517749 8.773103 8.654862 13.586046 9.854575 44 H 3.356425 5.095768 4.951320 9.788061 6.059551 45 H 2.579358 3.930748 3.508935 8.030035 4.423307 46 H 2.771823 4.805880 4.202490 8.590649 5.102968 47 H 2.697441 4.501081 4.416735 9.468508 5.611710 48 H 3.440354 5.716495 5.412539 10.249801 6.538552 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.005992 9.042598 8.998319 7.905038 6.702829 27 C 8.679133 9.581445 9.338047 8.132270 7.057056 28 C 10.062331 10.964754 10.698583 9.472667 8.421858 29 C 10.818459 11.820568 11.681274 10.510825 9.378520 30 C 10.293846 11.396493 11.419784 10.343438 9.121517 31 C 8.937339 10.064416 10.147876 9.122156 7.867836 32 H 7.956403 8.389978 8.114239 7.365424 6.877194 33 H 9.046780 10.005084 10.067365 9.182572 8.135162 34 H 5.091930 5.978561 5.818512 4.709424 3.527068 35 H 6.793374 8.061471 8.385742 7.534706 6.162454 36 H 2.942628 4.261970 5.272390 5.281478 4.281285 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395675 3.872704 3.390760 2.142451 1.083569 41 H 8.239346 9.026732 8.651395 7.392875 6.419498 42 H 11.896464 12.887430 12.720134 11.530042 10.419661 43 H 11.021404 12.176222 12.282873 11.252869 9.998210 44 H 6.996869 8.149216 8.469583 7.717658 6.493492 45 H 5.341629 6.429111 6.724700 6.024320 4.851544 46 H 6.461705 7.448859 7.319247 6.159574 4.928089 47 H 6.817038 7.974609 8.117503 7.145013 5.828646 48 H 7.844168 8.946317 8.938179 7.824788 6.542699 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720508 2.394061 1.384308 32 H 5.560182 5.493278 6.270949 7.038428 7.091799 33 H 3.049555 3.542920 3.917729 3.899517 3.446037 34 H 3.196783 3.609134 4.993480 5.876981 5.634951 35 H 2.758420 4.040123 4.998659 5.055698 4.099468 36 H 7.296783 8.316169 9.604990 10.031186 9.209375 37 H 8.304622 9.118469 10.487283 11.129028 10.480087 38 H 10.013917 10.597576 11.981762 12.807444 12.337648 39 H 8.132130 8.174934 9.462289 10.593254 10.567486 40 H 5.898412 6.137848 7.480923 8.486487 8.320504 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752546 3.992747 4.928282 4.987526 4.058877 45 H 3.461352 4.469157 5.690072 6.121618 5.430934 46 H 3.332392 3.678431 4.770697 5.476153 5.248321 47 H 4.010199 4.743022 5.666768 5.989985 5.425558 48 H 2.668764 3.205888 3.956699 4.270964 3.875653 31 32 33 34 35 31 C 0.000000 32 H 6.400375 0.000000 33 H 2.984019 4.162694 0.000000 34 H 4.434794 5.024614 4.939234 0.000000 35 H 2.823827 7.125649 4.718245 3.491067 0.000000 36 H 7.845898 8.834837 8.538018 5.235767 5.212360 37 H 9.101425 8.414157 9.218484 5.622402 6.806252 38 H 10.990937 9.136421 10.836846 6.999279 8.928246 39 H 9.422665 7.413331 9.462691 4.996029 8.072213 40 H 7.124831 6.524321 7.562897 2.752517 5.623860 41 H 3.367017 5.155036 4.125731 3.169519 4.522619 42 H 3.386795 7.796934 4.661521 6.930391 6.062988 43 H 2.135598 7.884387 3.962101 6.556524 4.572164 44 H 2.821544 5.160972 2.696451 3.633613 2.562780 45 H 4.113803 4.605198 3.796814 2.539770 3.070242 46 H 4.258957 7.389612 6.179878 2.648060 3.061398 47 H 4.432712 8.586349 6.758266 3.889288 2.512527 48 H 3.076792 7.833446 5.640704 3.743053 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.726909 2.457404 0.000000 39 H 6.291842 4.957326 4.303442 0.000000 40 H 4.747464 4.298084 4.956549 2.472128 0.000000 41 H 8.219349 8.790191 10.065174 7.333048 5.455586 42 H 11.095113 12.212098 13.878811 11.571707 9.507926 43 H 9.719356 11.123944 13.085608 11.529314 9.238723 44 H 5.985867 7.000224 8.945413 8.242356 6.075933 45 H 4.836273 5.447273 7.241122 6.598895 4.561237 46 H 5.816743 6.899190 8.475806 6.380830 4.040736 47 H 5.393051 7.007455 8.908442 7.556028 5.157829 48 H 6.714313 8.125864 9.936822 8.085837 5.700271 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475551 5.984471 4.538681 0.000000 45 H 4.538519 7.176783 6.087469 1.771964 0.000000 46 H 3.518047 6.436036 6.082754 4.762084 4.411236 47 H 4.911898 6.909446 6.005987 4.907007 4.852959 48 H 3.563896 5.172204 4.573851 4.424167 4.756208 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319166 0.0729738 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4787356571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4362795311 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000004 -0.000002 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3650 1033. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2932 913. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000138 0.000001911 0.000001212 2 9 0.000000405 0.000001845 0.000001257 3 9 -0.000001601 -0.000000509 -0.000000669 4 8 -0.000000508 -0.000000328 -0.000000349 5 7 0.000001561 -0.000000454 0.000000025 6 7 0.000001744 -0.000001319 -0.000000334 7 7 0.000002019 -0.000001337 -0.000000314 8 7 -0.000000348 0.000000365 0.000000193 9 7 -0.000000147 -0.000003075 -0.000002009 10 6 0.000001981 -0.000001763 -0.000000714 11 6 0.000001834 -0.000000418 0.000000069 12 6 0.000001066 0.000000317 0.000000423 13 6 -0.000000003 0.000000395 0.000000275 14 6 -0.000000538 0.000001210 0.000000701 15 6 -0.000001689 0.000001392 0.000000490 16 6 -0.000000361 0.000001115 0.000000579 17 6 0.000000229 0.000001242 0.000000823 18 6 -0.000000055 0.000000430 0.000000351 19 6 0.000000041 -0.000002622 -0.000001480 20 6 -0.000000046 -0.000000305 -0.000000181 21 6 0.000000505 -0.000000332 -0.000000183 22 6 0.000000441 -0.000001050 -0.000000594 23 6 -0.000000116 -0.000001726 -0.000001134 24 6 -0.000000646 -0.000001702 -0.000001300 25 6 -0.000000590 -0.000001048 -0.000000740 26 6 -0.000000388 0.000000587 0.000000301 27 6 -0.000000808 -0.000000050 -0.000000238 28 6 -0.000001020 0.000000037 -0.000000215 29 6 -0.000000846 0.000000764 0.000000278 30 6 -0.000000281 0.000001345 0.000000774 31 6 -0.000000096 0.000001296 0.000000786 32 1 0.000002275 -0.000002409 -0.000000995 33 1 0.000001731 -0.000000015 0.000000387 34 1 -0.000000409 -0.000000319 -0.000000357 35 1 -0.000000272 0.000001801 0.000001063 36 1 0.000000444 0.000001454 0.000001011 37 1 0.000000923 0.000000160 0.000000295 38 1 0.000000894 -0.000001125 -0.000000491 39 1 -0.000001013 -0.000002270 -0.000001634 40 1 -0.000000992 -0.000000963 -0.000000828 41 1 -0.000001081 -0.000000586 -0.000000610 42 1 -0.000000989 0.000000808 0.000000290 43 1 -0.000000083 0.000001904 0.000001179 44 1 0.000001377 0.000000907 0.000000831 45 1 0.000001249 0.000000241 0.000000491 46 1 -0.000002014 0.000000796 0.000000043 47 1 -0.000002013 0.000001902 0.000000744 48 1 -0.000001902 0.000001503 0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003075 RMS 0.000001079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000183 RMS 0.000000050 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 64 65 66 67 68 DE= -1.82D-12 DEPred=-8.13D-12 R= 2.24D-01 Trust test= 2.24D-01 RLast= 4.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00027 0.00227 0.00327 0.00629 Eigenvalues --- 0.00802 0.00937 0.01060 0.01147 0.01446 Eigenvalues --- 0.01704 0.01793 0.01868 0.01934 0.02032 Eigenvalues --- 0.02075 0.02148 0.02151 0.02181 0.02199 Eigenvalues --- 0.02211 0.02219 0.02237 0.02249 0.02258 Eigenvalues --- 0.02303 0.02333 0.02355 0.02423 0.02506 Eigenvalues --- 0.02596 0.02797 0.03167 0.03622 0.04281 Eigenvalues --- 0.04581 0.04940 0.05022 0.05304 0.05528 Eigenvalues --- 0.05613 0.06143 0.06384 0.06822 0.07365 Eigenvalues --- 0.08133 0.08613 0.09119 0.09438 0.12233 Eigenvalues --- 0.13628 0.14391 0.14819 0.15287 0.15485 Eigenvalues --- 0.15855 0.15943 0.15977 0.15999 0.16000 Eigenvalues --- 0.16021 0.16075 0.16138 0.16621 0.17349 Eigenvalues --- 0.18511 0.19105 0.19824 0.21820 0.22017 Eigenvalues --- 0.22439 0.22693 0.23199 0.23344 0.23850 Eigenvalues --- 0.23954 0.24288 0.24512 0.24693 0.24907 Eigenvalues --- 0.25208 0.25494 0.26062 0.26312 0.27300 Eigenvalues --- 0.27846 0.28881 0.29066 0.30334 0.30648 Eigenvalues --- 0.32322 0.33235 0.34032 0.34202 0.34421 Eigenvalues --- 0.34571 0.34705 0.34880 0.35111 0.35402 Eigenvalues --- 0.35491 0.35523 0.35560 0.35588 0.35646 Eigenvalues --- 0.35709 0.36027 0.36286 0.36510 0.37171 Eigenvalues --- 0.38826 0.40182 0.41122 0.42304 0.42864 Eigenvalues --- 0.43578 0.44057 0.45168 0.45825 0.46325 Eigenvalues --- 0.46587 0.47096 0.47657 0.47685 0.48335 Eigenvalues --- 0.48763 0.49265 0.50213 0.51616 0.52368 Eigenvalues --- 0.52579 0.53218 0.54576 0.56079 0.60352 Eigenvalues --- 0.65080 0.68153 1.29197 Eigenvalue 1 is 1.13D-07 Eigenvector: D15 D16 D14 D76 D13 1 0.30672 0.29678 0.27197 0.23994 0.20984 D75 D65 D35 D38 D34 1 0.20269 -0.18064 -0.17456 -0.17442 -0.16792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 68 67 66 65 64 RFO step: Lambda=-1.90509330D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.47236 0.49124 0.00844 0.02784 0.00013 Iteration 1 RMS(Cart)= 0.00003638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24658 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91355 A22 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Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-9.096528D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927602 6.677162 2 9 0 -2.007159 10.812312 2.835685 3 9 0 2.411867 9.469684 -0.000248 4 8 0 1.072994 8.393452 4.471031 5 7 0 1.117291 11.169581 5.084486 6 7 0 2.151610 10.906463 5.915034 7 7 0 2.699926 12.550516 4.462530 8 7 0 -0.511352 7.358186 6.486208 9 7 0 3.789764 4.281976 11.978698 10 6 0 3.071506 11.759099 5.503523 11 6 0 1.464365 12.145054 4.227261 12 6 0 -0.104889 10.396110 5.145257 13 6 0 -0.064498 9.169009 4.193349 14 6 0 -1.365181 8.319383 4.372104 15 6 0 -1.373697 7.104173 3.433487 16 6 0 -1.499346 7.859254 5.800306 17 6 0 -2.209255 7.235629 8.040490 18 6 0 -0.890925 7.007116 7.765309 19 6 0 2.997844 4.744324 11.268514 20 6 0 0.109707 6.429030 8.681401 21 6 0 -0.108375 6.398549 10.064222 22 6 0 0.832835 5.843718 10.916383 23 6 0 2.017520 5.316252 10.389673 24 6 0 2.251292 5.348978 9.010589 25 6 0 1.300622 5.902637 8.167368 26 6 0 0.062365 9.652418 2.751280 27 6 0 1.187883 9.325565 1.997022 28 6 0 1.313117 9.799843 0.701469 29 6 0 0.352751 10.600424 0.105772 30 6 0 -0.775784 10.932666 0.846865 31 6 0 -0.899402 10.457771 2.141278 32 1 0 4.042494 11.816410 5.974799 33 1 0 0.795092 12.524378 3.468567 34 1 0 0.904894 7.946710 5.320350 35 1 0 -2.219808 8.956944 4.135793 36 1 0 -2.757773 7.021992 8.945702 37 1 0 -1.011547 6.825703 10.485818 38 1 0 0.658256 5.825588 11.985939 39 1 0 3.170016 4.940475 8.605514 40 1 0 1.475450 5.924297 7.098216 41 1 0 1.961238 8.705581 2.430008 42 1 0 0.485233 10.954006 -0.909446 43 1 0 -1.559145 11.555931 0.432603 44 1 0 -0.946185 11.045172 4.900619 45 1 0 -0.210341 10.061386 6.177550 46 1 0 -0.494473 6.482327 3.614603 47 1 0 -2.270261 6.502752 3.599906 48 1 0 -1.365001 7.426582 2.389914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904098 0.000000 3 F 8.727961 5.419682 0.000000 4 O 4.649248 4.244123 4.789905 0.000000 5 N 5.471809 3.866126 5.515442 2.843445 0.000000 6 N 5.993363 5.175578 6.092834 3.092536 1.352352 7 N 7.660559 5.274905 5.430552 4.464097 2.190558 8 N 2.553188 5.243543 7.421439 2.764574 4.375390 9 N 9.348870 12.642954 13.126541 8.980543 10.105018 10 C 7.268754 5.814344 5.997336 4.048168 2.083765 11 C 6.607277 3.970411 5.091876 3.779830 1.344188 12 C 4.096445 3.020923 5.802461 2.419221 1.447644 13 C 4.035585 2.884029 4.879451 1.404452 2.488582 14 C 2.848902 2.997902 5.891244 2.441305 3.846269 15 C 3.717697 3.809060 5.631757 2.953817 5.045628 16 C 1.733276 4.215139 7.178962 2.944363 4.279889 17 C 1.718018 6.318505 9.539352 4.985454 5.939684 18 C 2.539615 6.326665 8.790709 4.078134 5.342833 19 C 8.191627 11.531832 12.233455 7.951539 9.113870 20 C 3.986082 7.607015 9.482434 4.744902 6.035383 21 C 4.704323 8.679772 10.820216 6.054673 7.004483 22 C 6.078634 9.902028 11.610935 6.935516 7.902959 23 C 6.760634 10.171895 11.196293 6.737330 7.950905 24 C 6.292512 9.279647 9.909651 5.591493 7.111938 25 C 4.975491 7.967005 8.981573 4.463058 6.105610 26 C 5.265185 2.373901 3.622769 2.358794 2.976324 27 C 6.429381 3.622439 2.346912 2.646271 3.596917 28 C 7.599735 4.074826 1.344865 4.030533 4.596234 29 C 7.843502 3.614761 2.351546 4.944184 5.069128 30 C 6.923754 2.342259 3.608190 4.795848 4.647289 31 C 5.599887 1.354632 4.065335 3.685038 3.638158 32 H 8.069255 6.889161 6.623236 4.774504 3.125357 33 H 6.765671 3.344297 4.896713 4.259896 2.133185 34 H 4.127237 4.781766 5.735781 0.974258 3.238464 35 H 2.848819 2.275498 6.230743 3.357447 4.114853 36 H 2.453912 7.229264 10.618210 6.048004 6.864955 37 H 4.432357 8.683825 11.343191 6.555975 7.250904 38 H 6.777352 10.756347 12.650031 7.952344 8.740654 39 H 7.114983 9.724842 9.754367 5.780529 7.443997 40 H 4.914941 7.361415 7.989671 3.627782 5.629955 41 H 6.571684 4.511215 2.587096 2.247705 3.718844 42 H 8.877676 4.500900 2.596492 5.987606 6.031019 43 H 7.363079 2.555090 4.506520 5.765269 5.380761 44 H 4.130906 2.333204 6.146314 3.360543 2.075384 45 H 3.541930 3.867881 6.737305 2.709457 2.045847 46 H 4.208351 4.652280 5.517088 2.615879 5.169980 47 H 3.467262 4.384697 6.609548 3.938396 5.954728 48 H 4.613195 3.474801 4.914456 3.348090 5.237608 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.473016 6.431786 0.000000 9 N 9.128822 11.227167 7.624310 0.000000 10 C 1.320052 1.359440 5.759390 9.917215 0.000000 11 C 2.203404 1.321500 5.649815 11.283628 2.088230 12 C 2.438197 3.602023 3.345497 9.962273 3.474993 13 C 3.300618 4.375967 2.955667 9.967452 4.273130 14 C 4.630489 5.868199 2.474340 10.036652 5.726774 15 C 5.748328 6.878662 3.182337 10.375295 6.761155 16 C 4.756902 6.436728 1.302944 8.885051 6.015775 17 C 6.083562 8.071547 2.305143 7.760269 7.401649 18 C 5.280667 7.384568 1.379647 6.862061 6.587707 19 C 8.206572 10.360831 6.482066 1.159855 9.080067 20 C 5.645312 7.872782 2.463314 5.387469 6.876103 21 C 6.530282 8.781356 3.726323 4.831209 7.723155 22 C 7.237682 9.493122 4.871026 3.508700 8.324808 23 C 7.161762 9.377168 5.079540 2.595299 8.154485 24 C 6.362235 8.529259 4.247542 3.509283 7.352680 25 C 5.552968 7.738098 2.868479 4.832039 6.673098 26 C 3.993359 4.275989 4.420672 11.308422 4.589976 27 C 4.333453 4.331895 5.187559 11.482222 4.665369 28 C 5.395270 4.861587 6.538623 12.796739 5.476344 29 C 6.089095 5.319158 7.208936 13.881722 6.153850 30 C 5.852919 5.269823 6.681993 13.747495 6.096646 31 C 4.873523 4.766860 5.351302 12.526115 5.363418 32 H 2.099290 2.151361 6.393342 9.637343 1.080835 33 H 3.231561 2.148729 6.123928 12.219966 3.147817 34 H 3.266204 5.015279 1.926484 8.129351 4.388858 35 H 5.106429 6.101172 3.316519 10.930757 6.141723 36 H 6.955293 8.969386 3.347916 7.718613 8.262522 37 H 6.895667 9.101017 4.065785 5.634875 8.113752 38 H 8.056133 10.295375 5.827854 3.491294 9.113289 39 H 6.623356 8.677444 4.887664 3.492288 7.491708 40 H 5.165180 7.235534 2.525465 5.645562 6.255826 41 H 4.126200 4.411387 4.937807 10.681258 4.472490 42 H 7.025140 6.025931 8.283647 14.884225 6.961548 43 H 6.651959 5.947201 7.440771 14.657201 6.870111 44 H 3.262608 3.968892 4.036959 10.875166 4.124927 45 H 2.522276 4.196035 2.737366 9.113492 3.755936 46 H 5.645061 6.909854 3.002254 9.651649 6.642932 47 H 6.656232 7.875426 3.486584 10.576385 7.732232 48 H 6.074750 6.861055 4.184856 11.331590 6.938866 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345956 1.553556 0.000000 14 C 4.760575 2.549294 1.563840 0.000000 15 C 5.839107 3.921337 2.560262 1.535516 0.000000 16 C 5.442990 2.968036 2.521221 1.506479 2.487522 17 C 7.220710 4.774869 4.810243 3.917146 4.684006 18 C 6.668103 4.355205 4.256250 3.668897 4.359721 19 C 10.329647 8.891790 8.888968 8.909405 9.277225 20 C 7.372068 5.318655 5.261221 4.931406 5.495171 21 C 8.340621 6.338512 6.491882 6.137538 6.787164 22 C 9.211407 7.410094 7.553936 7.334015 7.902611 23 C 9.214871 7.603518 7.587686 7.528120 7.942640 24 C 8.347822 6.779817 6.569728 6.589212 6.879340 25 C 7.383700 5.594633 5.322177 5.229837 5.568240 26 C 3.218286 2.512405 1.526218 2.538098 3.003537 27 C 3.605542 3.567732 2.533144 3.629264 3.682351 28 C 4.237229 4.702503 3.806442 4.778976 4.685033 29 C 4.539631 5.064345 4.351015 5.133813 5.126216 30 C 4.232640 4.383397 3.849073 4.427635 4.658913 31 C 3.575702 3.107884 2.563000 3.125099 3.625105 32 H 3.131875 4.461634 5.200931 6.636323 7.615680 33 H 1.080477 2.854957 3.538743 4.813019 5.838108 34 H 4.374237 2.655162 1.924544 2.488232 3.076052 35 H 4.872941 2.750109 2.166482 1.092114 2.154506 36 H 8.144685 5.732874 5.869265 4.953819 5.683918 37 H 8.578762 6.487790 6.781088 6.303461 7.067111 38 H 10.039051 8.262384 8.510306 8.263401 8.883020 39 H 8.601414 7.243090 6.914463 7.064474 7.216425 40 H 6.851301 5.129194 4.619291 4.608395 4.789570 41 H 3.912414 3.807801 2.725389 3.871170 3.833180 42 H 5.363120 6.108921 5.433869 6.185470 6.094088 43 H 4.887547 5.066473 4.698358 5.102209 5.371950 44 H 2.733844 1.090370 2.190340 2.807991 4.226904 45 H 3.309069 1.090316 2.180519 2.761859 4.198618 46 H 6.023195 4.220471 2.781742 2.169497 1.092031 47 H 6.795336 4.715420 3.510910 2.171545 1.092350 48 H 5.800443 4.242393 2.824843 2.173976 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226557 1.365992 0.000000 19 C 7.734909 6.613669 5.702210 0.000000 20 C 3.596568 2.537509 1.474677 4.227614 0.000000 21 C 4.716932 3.034780 2.503546 3.719593 1.400244 22 C 5.972914 4.411631 3.775461 2.453554 2.420877 23 C 6.316447 5.202719 4.266774 1.435444 2.792170 24 C 5.538473 4.939333 3.764793 2.453808 2.421004 25 C 4.155858 3.756621 2.486846 3.720129 1.399856 26 C 3.866644 6.243146 5.748641 10.259128 6.749726 27 C 4.882237 7.240986 6.555134 10.498776 7.364326 28 C 6.137913 8.534842 7.909170 11.834654 8.745850 29 C 6.585742 8.991411 8.551439 12.880110 9.539445 30 C 5.874179 8.214083 7.955380 12.694354 9.080021 31 C 4.527771 6.848257 6.598244 11.451570 7.747404 32 H 6.811866 8.020910 7.118558 8.895455 7.198359 33 H 5.697792 7.609169 7.193388 11.234791 8.049637 34 H 2.453238 4.195560 3.175788 7.072226 3.772577 35 H 2.120045 4.267282 4.329105 9.790085 5.699083 36 H 3.489722 1.079778 2.208771 6.611381 2.940051 37 H 4.822883 2.753574 2.729217 4.584753 2.161129 38 H 6.859527 5.077145 4.648622 2.675351 3.403677 39 H 6.179921 5.875674 4.633379 2.675759 3.403975 40 H 3.778630 4.022999 2.686493 4.593627 2.150926 41 H 4.904164 7.143618 6.283714 9.740909 6.905850 42 H 7.650935 10.059222 9.629285 13.898780 10.611351 43 H 6.517762 8.773118 8.654872 13.586063 9.854585 44 H 3.356411 5.095758 4.951303 9.788061 6.059537 45 H 2.579386 3.930790 3.508952 8.030039 4.423315 46 H 2.771822 4.805873 4.202492 8.590652 5.102972 47 H 2.697438 4.501069 4.416734 9.468504 5.611709 48 H 3.440353 5.716488 5.412539 10.249804 6.538554 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399686 0.000000 24 C 2.789224 2.426692 1.399140 0.000000 25 C 2.414385 2.789153 2.407577 1.386121 0.000000 26 C 8.005994 9.042606 8.998334 7.905058 6.702846 27 C 8.679137 9.581456 9.338065 8.132293 7.057075 28 C 10.062336 10.964765 10.698601 9.472689 8.421878 29 C 10.818463 11.820577 11.681291 10.510847 9.378539 30 C 10.293849 11.396501 11.419800 10.343459 9.121536 31 C 8.937341 10.064423 10.147890 9.122175 7.867854 32 H 7.956527 8.390126 8.114413 7.365603 6.877349 33 H 9.046806 10.005129 10.067429 9.182640 8.135216 34 H 5.091939 5.978574 5.818529 4.709444 3.527087 35 H 6.793365 8.061464 8.385738 7.534705 6.162452 36 H 2.942631 4.261969 5.272383 5.281469 4.281276 37 H 1.084400 2.133407 3.385695 3.873387 3.401967 38 H 2.146858 1.083862 2.157565 3.408464 3.872990 39 H 3.873198 3.408574 2.157007 1.083981 2.147641 40 H 3.395676 3.872705 3.390759 2.142450 1.083569 41 H 8.239353 9.026744 8.651415 7.392899 6.419518 42 H 11.896468 12.887439 12.720152 11.530064 10.419680 43 H 11.021407 12.176230 12.282889 11.252889 9.998229 44 H 6.996844 8.149199 8.469580 7.717663 6.493493 45 H 5.341629 6.429112 6.724704 6.024328 4.851554 46 H 6.461709 7.448863 7.319249 6.159575 4.928091 47 H 6.817038 7.974608 8.117499 7.145007 5.828642 48 H 7.844168 8.946319 8.938181 7.824791 6.542701 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825200 2.428897 1.384950 0.000000 30 C 2.443015 2.785969 2.380743 1.390394 0.000000 31 C 1.394881 2.378962 2.720507 2.394060 1.384309 32 H 5.560159 5.493252 6.270889 7.038345 7.091721 33 H 3.049516 3.542899 3.917688 3.899444 3.445943 34 H 3.196782 3.609131 4.993477 5.876979 5.634952 35 H 2.758419 4.040122 4.998663 5.055706 4.099480 36 H 7.296792 8.316177 9.604998 10.031196 9.209387 37 H 8.304618 9.118467 10.487281 11.129024 10.480083 38 H 10.013923 10.597585 11.981770 12.807450 12.337653 39 H 8.132156 8.174964 9.462319 10.593282 10.567513 40 H 5.898436 6.137873 7.480948 8.486512 8.320529 41 H 2.146028 1.081635 2.146000 3.402900 3.867497 42 H 3.908179 3.404864 2.147680 1.083161 2.162231 43 H 3.410120 3.868864 3.377281 2.162212 1.083387 44 H 2.752562 3.992765 4.928302 4.987544 4.058894 45 H 3.461351 4.469147 5.690061 6.121611 5.430935 46 H 3.332397 3.678436 4.770707 5.476167 5.248335 47 H 4.010200 4.743023 5.666776 5.989998 5.425572 48 H 2.668764 3.205888 3.956707 4.270977 3.875667 31 32 33 34 35 31 C 0.000000 32 H 6.400322 0.000000 33 H 2.983936 4.162695 0.000000 34 H 4.434796 5.024681 4.939251 0.000000 35 H 2.823836 7.125652 4.718199 3.491062 0.000000 36 H 7.845910 8.834950 8.538039 5.235782 5.212357 37 H 9.101420 8.414260 9.218495 5.622407 6.806239 38 H 10.990941 9.136566 10.836888 6.999291 8.928238 39 H 9.422690 7.413526 9.462774 4.996052 8.072214 40 H 7.124854 6.524476 7.562956 2.752543 5.623862 41 H 3.367016 5.155039 4.125738 3.169515 4.522614 42 H 3.386794 7.796837 4.661446 6.930390 6.062997 43 H 2.135599 7.884297 3.961995 6.556526 4.572179 44 H 2.821559 5.160968 2.696455 3.633612 2.562767 45 H 4.113809 4.605195 3.796816 2.539764 3.070265 46 H 4.258969 7.389658 6.179862 2.648059 3.061397 47 H 4.432723 8.586382 6.758226 3.889287 2.512524 48 H 3.076802 7.833454 5.640658 3.743049 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336620 0.000000 38 H 4.726910 2.457404 0.000000 39 H 6.291830 4.957328 4.303445 0.000000 40 H 4.747453 4.298085 4.956550 2.472127 0.000000 41 H 8.219355 8.790191 10.065185 7.333079 5.455611 42 H 11.095123 12.212095 13.878817 11.571737 9.507952 43 H 9.719370 11.123940 13.085613 11.529341 9.238748 44 H 5.985860 7.000188 8.945392 8.242372 6.075945 45 H 4.836320 5.447270 7.241121 6.598906 4.561252 46 H 5.816733 6.899193 8.475810 6.380830 4.040737 47 H 5.393034 7.007456 8.908441 7.556021 5.157823 48 H 6.714303 8.125863 9.936823 8.085840 5.700275 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950476 2.518509 0.000000 44 H 4.475569 5.984490 4.538696 0.000000 45 H 4.538506 7.176775 6.087475 1.771963 0.000000 46 H 3.518045 6.436051 6.082771 4.762083 4.411247 47 H 4.911894 6.909461 6.006006 4.906996 4.852979 48 H 3.563890 5.172220 4.573869 4.424165 4.756219 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774627 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319172 0.0729733 0.0655463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4768717029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4344155188 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000019 0.000003 -0.000008 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 2954 903. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3288 3003. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000410 0.000002686 0.000000793 2 9 0.000000449 0.000000917 0.000001178 3 9 -0.000001727 -0.000000577 -0.000000726 4 8 -0.000001186 -0.000002013 0.000002078 5 7 -0.000000912 0.000000150 0.000002056 6 7 0.000003569 -0.000002567 -0.000000991 7 7 0.000001613 -0.000001007 0.000000343 8 7 -0.000001289 0.000001033 -0.000000379 9 7 -0.000000909 -0.000003301 -0.000002378 10 6 0.000000970 -0.000001078 -0.000000556 11 6 0.000004418 -0.000001537 -0.000001112 12 6 0.000001423 -0.000000599 0.000000584 13 6 -0.000000437 0.000001805 0.000000443 14 6 -0.000000578 0.000001208 0.000000898 15 6 -0.000001472 0.000001848 0.000000548 16 6 0.000000814 0.000001135 0.000000363 17 6 0.000000126 0.000001261 0.000000592 18 6 -0.000000215 -0.000000066 0.000000595 19 6 0.000000510 -0.000001775 -0.000001483 20 6 0.000000060 -0.000000313 -0.000000013 21 6 0.000000657 -0.000000872 0.000000253 22 6 0.000001081 -0.000001507 -0.000001227 23 6 0.000000025 -0.000001952 -0.000001209 24 6 -0.000000774 -0.000001620 0.000000139 25 6 -0.000000118 -0.000001324 -0.000001000 26 6 -0.000000301 0.000000335 0.000000173 27 6 -0.000000459 -0.000000532 -0.000000443 28 6 -0.000000805 -0.000000010 -0.000000007 29 6 -0.000000726 0.000000613 -0.000000526 30 6 -0.000000262 0.000001373 0.000001204 31 6 -0.000000891 0.000002007 0.000001240 32 1 0.000002066 -0.000002427 -0.000001245 33 1 0.000001344 0.000000592 -0.000000010 34 1 0.000000188 0.000000725 -0.000001965 35 1 -0.000000769 0.000002325 0.000000620 36 1 0.000000892 0.000001430 0.000000978 37 1 0.000000867 0.000000272 0.000000224 38 1 0.000001010 -0.000001123 -0.000000465 39 1 -0.000001032 -0.000002202 -0.000001509 40 1 -0.000001153 -0.000000782 -0.000000821 41 1 -0.000001206 -0.000000371 -0.000000623 42 1 -0.000000927 0.000000829 0.000000295 43 1 -0.000000161 0.000001915 0.000001324 44 1 0.000001093 0.000001079 0.000000325 45 1 0.000001324 0.000000186 0.000000393 46 1 -0.000001944 0.000000686 -0.000000096 47 1 -0.000002030 0.000001827 0.000000741 48 1 -0.000001804 0.000001322 0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004418 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002037 RMS 0.000000405 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 DE= 2.19D-10 DEPred=-9.10D-12 R=-2.40D+01 Trust test=-2.40D+01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00063 0.00251 0.00394 0.00496 Eigenvalues --- 0.00563 0.00838 0.01030 0.01309 0.01604 Eigenvalues --- 0.01625 0.01823 0.01872 0.01960 0.02025 Eigenvalues --- 0.02099 0.02117 0.02153 0.02158 0.02183 Eigenvalues --- 0.02213 0.02229 0.02233 0.02240 0.02259 Eigenvalues --- 0.02292 0.02313 0.02346 0.02422 0.02474 Eigenvalues --- 0.02562 0.02951 0.03494 0.03948 0.04498 Eigenvalues --- 0.04778 0.04966 0.05096 0.05386 0.05462 Eigenvalues --- 0.05531 0.05725 0.06060 0.06619 0.07411 Eigenvalues --- 0.07997 0.08318 0.08440 0.09393 0.12008 Eigenvalues --- 0.13767 0.14095 0.14626 0.14805 0.15412 Eigenvalues --- 0.15773 0.15903 0.15969 0.15972 0.15996 Eigenvalues --- 0.16009 0.16020 0.16088 0.16903 0.17259 Eigenvalues --- 0.18438 0.18906 0.19299 0.20981 0.21815 Eigenvalues --- 0.22044 0.22372 0.23007 0.23275 0.23520 Eigenvalues --- 0.23724 0.24312 0.24532 0.24703 0.24859 Eigenvalues --- 0.25024 0.25436 0.25566 0.26489 0.27593 Eigenvalues --- 0.27901 0.29137 0.29475 0.30105 0.31097 Eigenvalues --- 0.32642 0.33289 0.33901 0.33988 0.34349 Eigenvalues --- 0.34507 0.34631 0.34768 0.35165 0.35398 Eigenvalues --- 0.35479 0.35519 0.35525 0.35554 0.35636 Eigenvalues --- 0.35764 0.35870 0.36030 0.36331 0.37016 Eigenvalues --- 0.38187 0.39497 0.40749 0.41845 0.42463 Eigenvalues --- 0.42979 0.43887 0.44254 0.45440 0.45830 Eigenvalues --- 0.46404 0.46742 0.47083 0.47486 0.47865 Eigenvalues --- 0.48197 0.49180 0.49617 0.51397 0.51975 Eigenvalues --- 0.52290 0.53073 0.54464 0.55890 0.59772 Eigenvalues --- 0.62839 0.66724 1.27233 Eigenvalue 1 is 1.08D-06 Eigenvector: D76 D13 D75 D5 D15 1 -0.24115 -0.19379 -0.19294 -0.18215 -0.17707 D65 D31 D67 D63 D16 1 0.16677 -0.16663 0.16358 0.15899 -0.15781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 69 68 67 66 65 RFO step: Lambda=-8.70179928D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02411 0.49028 0.61160 -0.00164 -0.12435 Iteration 1 RMS(Cart)= 0.00002999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24658 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.702564D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927631 6.677163 2 9 0 -2.007169 10.812293 2.835682 3 9 0 2.411869 9.469689 -0.000245 4 8 0 1.072980 8.393444 4.471032 5 7 0 1.117281 11.169560 5.084511 6 7 0 2.151608 10.906391 5.915036 7 7 0 2.699942 12.550478 4.462579 8 7 0 -0.511369 7.358166 6.486189 9 7 0 3.789779 4.282024 11.978702 10 6 0 3.071516 11.759021 5.503542 11 6 0 1.464373 12.145046 4.227305 12 6 0 -0.104905 10.396101 5.145260 13 6 0 -0.064509 9.169005 4.193346 14 6 0 -1.365194 8.319379 4.372090 15 6 0 -1.373699 7.104173 3.433467 16 6 0 -1.499360 7.859248 5.800291 17 6 0 -2.209255 7.235652 8.040488 18 6 0 -0.890933 7.007111 7.765298 19 6 0 2.997862 4.744369 11.268512 20 6 0 0.109707 6.429030 8.681390 21 6 0 -0.108376 6.398542 10.064213 22 6 0 0.832843 5.843729 10.916374 23 6 0 2.017538 5.316286 10.389667 24 6 0 2.251312 5.349017 9.010586 25 6 0 1.300632 5.902656 8.167361 26 6 0 0.062363 9.652418 2.751280 27 6 0 1.187884 9.325569 1.997025 28 6 0 1.313119 9.799848 0.701471 29 6 0 0.352751 10.600426 0.105773 30 6 0 -0.775785 10.932668 0.846868 31 6 0 -0.899405 10.457772 2.141278 32 1 0 4.042512 11.816294 5.974806 33 1 0 0.795096 12.524414 3.468634 34 1 0 0.904879 7.946710 5.320354 35 1 0 -2.219820 8.956940 4.135775 36 1 0 -2.757765 7.022036 8.945709 37 1 0 -1.011556 6.825682 10.485806 38 1 0 0.658263 5.825597 11.985930 39 1 0 3.170045 4.940531 8.605514 40 1 0 1.475461 5.924319 7.098209 41 1 0 1.961239 8.705587 2.430014 42 1 0 0.485234 10.954011 -0.909443 43 1 0 -1.559147 11.555932 0.432607 44 1 0 -0.946190 11.045171 4.900606 45 1 0 -0.210381 10.061374 6.177549 46 1 0 -0.494469 6.482332 3.614578 47 1 0 -2.270259 6.502746 3.599881 48 1 0 -1.365004 7.426589 2.389896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904071 0.000000 3 F 8.727959 5.419684 0.000000 4 O 4.649234 4.244116 4.789912 0.000000 5 N 5.471767 3.866143 5.515457 2.843438 0.000000 6 N 5.993314 5.175587 6.092815 3.092489 1.352354 7 N 7.660519 5.274938 5.430565 4.464080 2.190559 8 N 2.553186 5.243530 7.421434 2.764564 4.375377 9 N 9.348878 12.642936 13.126526 8.980527 10.104962 10 C 7.268706 5.814363 5.997320 4.048127 2.083767 11 C 6.607244 3.970447 5.091902 3.779830 1.344191 12 C 4.096411 3.020922 5.802466 2.419221 1.447643 13 C 4.035571 2.884021 4.879454 1.404452 2.488579 14 C 2.848905 2.997883 5.891242 2.441305 3.846266 15 C 3.717723 3.809040 5.631747 2.953811 5.045622 16 C 1.733276 4.215122 7.178959 2.944355 4.279873 17 C 1.718020 6.318481 9.539345 4.985435 5.939636 18 C 2.539619 6.326651 8.790703 4.078120 5.342801 19 C 8.191635 11.531811 12.233435 7.951519 9.113810 20 C 3.986089 7.607000 9.482423 4.744884 6.035343 21 C 4.704327 8.679762 10.820208 6.054659 7.004447 22 C 6.078641 9.902014 11.610921 6.935498 7.902911 23 C 6.760644 10.171876 11.196273 6.737309 7.950846 24 C 6.292525 9.279627 9.909631 5.591470 7.111878 25 C 4.975504 7.966987 8.981557 4.463036 6.105559 26 C 5.265176 2.373899 3.622770 2.358795 2.976330 27 C 6.429376 3.622439 2.346913 2.646275 3.596923 28 C 7.599730 4.074827 1.344865 4.030538 4.596249 29 C 7.843493 3.614763 2.351547 4.944187 5.069147 30 C 6.923741 2.342260 3.608192 4.795849 4.647305 31 C 5.599874 1.354631 4.065338 3.685039 3.638171 32 H 8.069203 6.889177 6.623201 4.774448 3.125358 33 H 6.765648 3.344350 4.896777 4.259922 2.133188 34 H 4.127225 4.781756 5.735788 0.974256 3.238441 35 H 2.848821 2.275477 6.230740 3.357448 4.114855 36 H 2.453914 7.229237 10.618203 6.047983 6.864895 37 H 4.432356 8.683819 11.343187 6.555964 7.250876 38 H 6.777356 10.756333 12.650018 7.952328 8.740608 39 H 7.114998 9.724818 9.754342 5.780504 7.443930 40 H 4.914956 7.361395 7.989654 3.627757 5.629905 41 H 6.571681 4.511213 2.587098 2.247709 3.718842 42 H 8.877668 4.500902 2.596493 5.987609 6.031039 43 H 7.363063 2.555092 4.506522 5.765268 5.380778 44 H 4.130888 2.333199 6.146304 3.360542 2.075382 45 H 3.541876 3.867867 6.737316 2.709466 2.045848 46 H 4.208381 4.652258 5.517070 2.615867 5.169966 47 H 3.467301 4.384679 6.609538 3.938387 5.954721 48 H 4.613215 3.474779 4.914448 3.348090 5.237606 6 7 8 9 10 6 N 0.000000 7 N 2.261266 0.000000 8 N 4.472981 6.431766 0.000000 9 N 9.128739 11.227073 7.624318 0.000000 10 C 1.320052 1.359439 5.759356 9.917111 0.000000 11 C 2.203405 1.321499 5.649808 11.283562 2.088230 12 C 2.438197 3.602022 3.345497 9.962250 3.474993 13 C 3.300591 4.375961 2.955664 9.967441 4.273108 14 C 4.630465 5.868195 2.474340 10.036659 5.726755 15 C 5.748290 6.878652 3.182332 10.375311 6.761121 16 C 4.756870 6.436711 1.302945 8.885060 6.015746 17 C 6.083502 8.071495 2.305141 7.760274 7.401588 18 C 5.280617 7.384528 1.379648 6.862065 6.587655 19 C 8.206483 10.360735 6.482072 1.159855 9.079959 20 C 5.645249 7.872726 2.463318 5.387470 6.876034 21 C 6.530229 8.781302 3.726330 4.831204 7.723093 22 C 7.237615 9.493051 4.871034 3.508694 8.324728 23 C 7.161674 9.377078 5.079546 2.595297 8.154381 24 C 6.362136 8.529166 4.247548 3.509284 7.352567 25 C 5.552881 7.738024 2.868483 4.832041 6.673003 26 C 3.993338 4.275993 4.420668 11.308408 4.589959 27 C 4.333424 4.331894 5.187555 11.482206 4.665342 28 C 5.395254 4.861602 6.538618 12.796725 5.476332 29 C 6.089092 5.319188 7.208929 13.881707 6.153855 30 C 5.852918 5.269854 6.681985 13.747479 6.096655 31 C 4.873519 4.766881 5.351296 12.526101 5.363421 32 H 2.099288 2.151361 6.393297 9.637212 1.080834 33 H 3.231564 2.148731 6.123937 12.219917 3.147819 34 H 3.266143 5.015248 1.926477 8.129340 4.388803 35 H 5.106419 6.101178 3.316523 10.930765 6.141717 36 H 6.955224 8.969320 3.347912 7.718616 8.262449 37 H 6.895631 9.100976 4.065792 5.634869 8.113709 38 H 8.056072 10.295304 5.827861 3.491284 9.113214 39 H 6.623244 8.677338 4.887669 3.492292 7.491578 40 H 5.165086 7.235460 2.525466 5.645566 6.255726 41 H 4.126155 4.411370 4.937802 10.681241 4.472443 42 H 7.025140 6.025965 8.283640 14.884210 6.961557 43 H 6.651965 5.947238 7.440762 14.657185 6.870129 44 H 3.262619 3.968891 4.036973 10.875155 4.124934 45 H 2.522293 4.196039 2.737368 9.113482 3.755948 46 H 5.645009 6.909831 3.002252 9.651668 6.642882 47 H 6.656195 7.875418 3.486575 10.576403 7.732200 48 H 6.074717 6.861052 4.184852 11.331605 6.938838 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345961 1.553555 0.000000 14 C 4.760582 2.549292 1.563840 0.000000 15 C 5.839112 3.921333 2.560259 1.535516 0.000000 16 C 5.442983 2.968028 2.521216 1.506479 2.487526 17 C 7.220669 4.774837 4.810228 3.917148 4.684024 18 C 6.668076 4.355192 4.256243 3.668901 4.359730 19 C 10.329580 8.891764 8.888954 8.909410 9.277239 20 C 7.372030 5.318639 5.261212 4.931411 5.495180 21 C 8.340584 6.338500 6.491876 6.137545 6.787175 22 C 9.211355 7.410076 7.553926 7.334021 7.902623 23 C 9.214807 7.603492 7.587671 7.528126 7.942654 24 C 8.347758 6.779790 6.569713 6.589219 6.879355 25 C 7.383650 5.594611 5.322164 5.229843 5.568253 26 C 3.218303 2.512405 1.526218 2.538097 3.003532 27 C 3.605557 3.567733 2.533146 3.629264 3.682346 28 C 4.237256 4.702507 3.806444 4.778974 4.685024 29 C 4.539667 5.064348 4.351014 5.133806 5.126203 30 C 4.232674 4.383396 3.849070 4.427627 4.658902 31 C 3.575731 3.107883 2.562997 3.125093 3.625097 32 H 3.131875 4.461633 5.200900 6.636294 7.615630 33 H 1.080478 2.854960 3.538771 4.813046 5.838144 34 H 4.374222 2.655153 1.924543 2.488236 3.076057 35 H 4.872953 2.750110 2.166484 1.092115 2.154507 36 H 8.144631 5.732835 5.869247 4.953821 5.683942 37 H 8.578735 6.487784 6.781085 6.303468 7.067120 38 H 10.039000 8.262367 8.510296 8.263407 8.883032 39 H 8.601341 7.243059 6.914445 7.064480 7.216441 40 H 6.851252 5.129172 4.619277 4.608401 4.789583 41 H 3.912417 3.807801 2.725391 3.871172 3.833179 42 H 5.363158 6.108924 5.433868 6.185464 6.094075 43 H 4.887583 5.066471 4.698354 5.102198 5.371938 44 H 2.733839 1.090371 2.190337 2.807995 4.226905 45 H 3.309070 1.090316 2.180518 2.761851 4.198610 46 H 6.023190 4.220465 2.781735 2.169499 1.092031 47 H 6.795343 4.715417 3.510907 2.171544 1.092350 48 H 5.800455 4.242390 2.824842 2.173975 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.226561 1.365992 0.000000 19 C 7.734916 6.613675 5.702213 0.000000 20 C 3.596575 2.537514 1.474680 4.227615 0.000000 21 C 4.716940 3.034782 2.503549 3.719590 1.400246 22 C 5.972922 4.411635 3.775466 2.453549 2.420880 23 C 6.316455 5.202729 4.266779 1.435442 2.792173 24 C 5.538483 4.939345 3.764800 2.453807 2.421006 25 C 4.155867 3.756631 2.486852 3.720129 1.399857 26 C 3.866640 6.243135 5.748635 10.259111 6.749717 27 C 4.882234 7.240977 6.555128 10.498756 7.364315 28 C 6.137909 8.534834 7.909164 11.834635 8.745840 29 C 6.585735 8.991400 8.551431 12.880092 9.539435 30 C 5.874170 8.214070 7.955372 12.694335 9.080011 31 C 4.527764 6.848244 6.598237 11.451553 7.747395 32 H 6.811829 8.020842 7.118496 8.895321 7.198275 33 H 5.697800 7.609138 7.193376 11.234740 8.049614 34 H 2.453234 4.195541 3.175774 7.072210 3.772561 35 H 2.120048 4.267286 4.329112 9.790092 5.699091 36 H 3.489722 1.079778 2.208767 6.611386 2.940053 37 H 4.822889 2.753568 2.729218 4.584749 2.161129 38 H 6.859534 5.077148 4.648626 2.675344 3.403679 39 H 6.179929 5.875687 4.633385 2.675759 3.403977 40 H 3.778638 4.023011 2.686497 4.593628 2.150926 41 H 4.904162 7.143609 6.283707 9.740888 6.905837 42 H 7.650928 10.059211 9.629278 13.898761 10.611341 43 H 6.517751 8.773102 8.654863 13.586044 9.854574 44 H 3.356417 5.095746 4.951307 9.788048 6.059538 45 H 2.579370 3.930743 3.508935 8.030024 4.423302 46 H 2.771830 4.805898 4.202505 8.590669 5.102984 47 H 2.697441 4.501096 4.416743 9.468521 5.611720 48 H 3.440355 5.716503 5.412546 10.249816 6.538562 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399138 0.000000 25 C 2.414385 2.789153 2.407578 1.386123 0.000000 26 C 8.005988 9.042595 8.998317 7.905041 6.702832 27 C 8.679129 9.581443 9.338046 8.132273 7.057059 28 C 10.062329 10.964752 10.698583 9.472671 8.421863 29 C 10.818455 11.820564 11.681272 10.510828 9.378524 30 C 10.293842 11.396488 11.419782 10.343441 9.121521 31 C 8.937335 10.064411 10.147874 9.122158 7.867840 32 H 7.956453 8.390029 8.114285 7.365462 6.877231 33 H 9.046780 10.005089 10.067382 9.182598 8.135187 34 H 5.091926 5.978559 5.818512 4.709427 3.527070 35 H 6.793377 8.061474 8.385746 7.534713 6.162460 36 H 2.942627 4.261970 5.272392 5.281481 4.281287 37 H 1.084399 2.133407 3.385694 3.873386 3.401966 38 H 2.146859 1.083862 2.157564 3.408461 3.872990 39 H 3.873196 3.408571 2.157004 1.083981 2.147642 40 H 3.395675 3.872705 3.390760 2.142452 1.083568 41 H 8.239342 9.026728 8.651394 7.392877 6.419500 42 H 11.896461 12.887426 12.720133 11.530046 10.419665 43 H 11.021399 12.176217 12.282871 11.252871 9.998214 44 H 6.996851 8.149198 8.469569 7.717650 6.493486 45 H 5.341619 6.429099 6.724688 6.024312 4.851541 46 H 6.461723 7.448879 7.319267 6.159595 4.928107 47 H 6.817050 7.974623 8.117517 7.145027 5.828657 48 H 7.844178 8.946329 8.938194 7.824805 6.542713 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405794 1.385311 0.000000 29 C 2.825199 2.428898 1.384950 0.000000 30 C 2.443014 2.785970 2.380744 1.390395 0.000000 31 C 1.394881 2.378964 2.720510 2.394060 1.384308 32 H 5.560132 5.493209 6.270862 7.038339 7.091723 33 H 3.049567 3.542955 3.917755 3.899517 3.446010 34 H 3.196782 3.609135 4.993481 5.876981 5.634950 35 H 2.758419 4.040122 4.998659 5.055698 4.099469 36 H 7.296779 8.316166 9.604988 10.031184 9.209371 37 H 8.304615 9.118463 10.487277 11.129021 10.480079 38 H 10.013912 10.597571 11.981758 12.807438 12.337641 39 H 8.132135 8.174939 9.462295 10.593259 10.567491 40 H 5.898420 6.137856 7.480931 8.486496 8.320513 41 H 2.146027 1.081635 2.146002 3.402902 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162233 43 H 3.410118 3.868864 3.377282 2.162213 1.083386 44 H 2.752552 3.992754 4.928290 4.987531 4.058878 45 H 3.461351 4.469153 5.690068 6.121613 5.430930 46 H 3.332385 3.678422 4.770690 5.476147 5.248319 47 H 4.010197 4.743019 5.666768 5.989987 5.425564 48 H 2.668761 3.205887 3.956700 4.270964 3.875655 31 32 33 34 35 31 C 0.000000 32 H 6.400317 0.000000 33 H 2.983994 4.162696 0.000000 34 H 4.434794 5.024612 4.939261 0.000000 35 H 2.823829 7.125640 4.718227 3.491065 0.000000 36 H 7.845895 8.834870 8.537994 5.235760 5.212361 37 H 9.101417 8.414210 9.218473 5.622395 6.806251 38 H 10.990930 9.136476 10.836845 6.999275 8.928248 39 H 9.422670 7.413362 9.462727 4.996035 8.072221 40 H 7.124840 6.524351 7.562934 2.752526 5.623869 41 H 3.367017 5.154973 4.125780 3.169520 4.522616 42 H 3.386795 7.796836 4.661517 6.930392 6.062989 43 H 2.135597 7.884310 3.962055 6.556522 4.572166 44 H 2.821545 5.160977 2.696439 3.633609 2.562774 45 H 4.113802 4.605209 3.796810 2.539763 3.070254 46 H 4.258956 7.389588 6.179889 2.648065 3.061399 47 H 4.432718 8.586334 6.758263 3.889288 2.512527 48 H 3.076794 7.833410 5.640703 3.743057 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336600 0.000000 38 H 4.726908 2.457405 0.000000 39 H 6.291846 4.957325 4.303441 0.000000 40 H 4.747467 4.298083 4.956549 2.472129 0.000000 41 H 8.219345 8.790184 10.065169 7.333053 5.455592 42 H 11.095111 12.212091 13.878805 11.571713 9.507936 43 H 9.719353 11.123935 13.085600 11.529319 9.238732 44 H 5.985840 7.000201 8.945392 8.242352 6.075935 45 H 4.836264 5.447262 7.241108 6.598888 4.561239 46 H 5.816764 6.899205 8.475826 6.380850 4.040753 47 H 5.393070 7.007466 8.908456 7.556042 5.157838 48 H 6.714323 8.125871 9.936834 8.085855 5.700287 41 42 43 44 45 41 H 0.000000 42 H 4.287887 0.000000 43 H 4.950477 2.518512 0.000000 44 H 4.475559 5.984476 4.538679 0.000000 45 H 4.538514 7.176777 6.087465 1.771963 0.000000 46 H 3.518034 6.436031 6.082754 4.762081 4.411243 47 H 4.911891 6.909450 6.005997 4.907002 4.852968 48 H 3.563894 5.172206 4.573855 4.424161 4.756212 46 47 48 46 H 0.000000 47 H 1.775968 0.000000 48 H 1.774627 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319174 0.0729737 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4795556802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4370994812 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000007 -0.000007 0.000012 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3296 3029. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1282 226. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000261 0.000001813 0.000001456 2 9 0.000000068 0.000002300 0.000001156 3 9 -0.000001825 -0.000000442 -0.000000700 4 8 -0.000001157 -0.000000544 -0.000000079 5 7 0.000003048 0.000000900 -0.000000011 6 7 0.000001305 -0.000001799 -0.000000288 7 7 0.000001663 -0.000000995 -0.000001672 8 7 -0.000000591 0.000000774 0.000000387 9 7 -0.000001075 -0.000002965 -0.000002748 10 6 0.000000880 -0.000002010 0.000000018 11 6 0.000001848 -0.000001130 0.000000916 12 6 0.000001084 -0.000000023 0.000000176 13 6 -0.000000036 0.000001131 -0.000000190 14 6 -0.000000036 0.000000626 0.000001151 15 6 -0.000001368 0.000001622 0.000000818 16 6 0.000001124 0.000000849 0.000001293 17 6 -0.000000346 0.000001044 0.000000709 18 6 0.000000830 0.000000857 -0.000000751 19 6 0.000001964 -0.000002598 -0.000000387 20 6 -0.000000085 -0.000000389 0.000000220 21 6 0.000000901 -0.000000330 -0.000000849 22 6 0.000000193 -0.000000853 -0.000001323 23 6 -0.000001116 -0.000002026 -0.000000908 24 6 -0.000001416 -0.000001434 -0.000002074 25 6 -0.000000549 -0.000000915 -0.000000318 26 6 -0.000000440 0.000000897 0.000000260 27 6 -0.000000820 -0.000000118 -0.000000472 28 6 -0.000001310 -0.000000256 0.000000501 29 6 -0.000000685 0.000001249 0.000000278 30 6 -0.000000014 0.000001247 0.000000393 31 6 0.000000476 0.000000054 0.000001144 32 1 0.000002413 -0.000002060 -0.000000962 33 1 0.000002343 -0.000000282 0.000000514 34 1 -0.000000126 -0.000000520 -0.000000551 35 1 -0.000000529 0.000001857 0.000001086 36 1 0.000000225 0.000001348 0.000001147 37 1 0.000000724 0.000000295 0.000000553 38 1 0.000000772 -0.000001179 -0.000000334 39 1 -0.000000871 -0.000002435 -0.000001756 40 1 -0.000000881 -0.000000887 -0.000000920 41 1 -0.000001180 -0.000000430 -0.000000782 42 1 -0.000001110 0.000000723 0.000000368 43 1 -0.000000204 0.000001975 0.000001007 44 1 0.000001257 0.000000974 0.000000705 45 1 0.000001434 0.000000148 0.000000810 46 1 -0.000002360 0.000001022 0.000000080 47 1 -0.000002247 0.000001578 0.000000693 48 1 -0.000001911 0.000001338 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003048 RMS 0.000001182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001442 RMS 0.000000352 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 DE= -2.51D-10 DEPred=-1.70D-10 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00122 0.00321 0.00462 0.00516 Eigenvalues --- 0.00707 0.00929 0.01041 0.01406 0.01558 Eigenvalues --- 0.01651 0.01834 0.01916 0.01974 0.02041 Eigenvalues --- 0.02085 0.02150 0.02165 0.02168 0.02192 Eigenvalues --- 0.02205 0.02227 0.02238 0.02243 0.02255 Eigenvalues --- 0.02277 0.02313 0.02382 0.02409 0.02418 Eigenvalues --- 0.02592 0.03488 0.03630 0.04338 0.04563 Eigenvalues --- 0.04920 0.05021 0.05224 0.05500 0.05574 Eigenvalues --- 0.05791 0.05932 0.06151 0.06364 0.07311 Eigenvalues --- 0.07903 0.08427 0.08603 0.09296 0.11957 Eigenvalues --- 0.13909 0.14299 0.14759 0.15043 0.15380 Eigenvalues --- 0.15837 0.15899 0.15964 0.15990 0.15998 Eigenvalues --- 0.16014 0.16035 0.16091 0.16661 0.17301 Eigenvalues --- 0.18602 0.18948 0.19903 0.21142 0.21295 Eigenvalues --- 0.22042 0.22270 0.22963 0.23125 0.23655 Eigenvalues --- 0.24018 0.24306 0.24467 0.24731 0.24919 Eigenvalues --- 0.25105 0.25365 0.25998 0.26510 0.27379 Eigenvalues --- 0.28032 0.29063 0.29142 0.30253 0.31830 Eigenvalues --- 0.33128 0.33560 0.33762 0.34095 0.34522 Eigenvalues --- 0.34562 0.34722 0.34749 0.35237 0.35379 Eigenvalues --- 0.35486 0.35511 0.35542 0.35563 0.35624 Eigenvalues --- 0.35940 0.36063 0.36118 0.36528 0.37158 Eigenvalues --- 0.38495 0.40108 0.40467 0.41235 0.42696 Eigenvalues --- 0.42836 0.43720 0.44661 0.44740 0.45822 Eigenvalues --- 0.46455 0.46738 0.46955 0.47472 0.48085 Eigenvalues --- 0.48256 0.48909 0.49734 0.51471 0.51586 Eigenvalues --- 0.52243 0.53161 0.54584 0.56028 0.59777 Eigenvalues --- 0.63436 0.67203 1.26924 Eigenvalue 1 is 4.37D-06 Eigenvector: D75 D76 D73 D74 D33 1 -0.29634 -0.28919 -0.26946 -0.26230 -0.20278 D34 D35 D36 D37 D38 1 -0.20136 -0.20098 -0.17092 -0.16951 -0.16913 En-DIIS/RFO-DIIS IScMMF= 0 using points: 70 69 68 67 66 RFO step: Lambda=-6.85627381D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.01529 0.01811 0.41341 0.55016 0.00304 Iteration 1 RMS(Cart)= 0.00002179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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0.00000 0.00000 0.00000 3.10870 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00239 0.00000 0.00000 0.00000 0.00000 0.00239 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.264524D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992895 7.927638 6.677166 2 9 0 -2.007176 10.812285 2.835671 3 9 0 2.411863 9.469679 -0.000254 4 8 0 1.072987 8.393458 4.471036 5 7 0 1.117283 11.169573 5.084515 6 7 0 2.151593 10.906422 5.915067 7 7 0 2.699950 12.550490 4.462595 8 7 0 -0.511361 7.358182 6.486196 9 7 0 3.789767 4.281978 11.978684 10 6 0 3.071503 11.759054 5.503582 11 6 0 1.464389 12.145046 4.227300 12 6 0 -0.104906 10.396115 5.145252 13 6 0 -0.064504 9.169015 4.193346 14 6 0 -1.365186 8.319387 4.372097 15 6 0 -1.373689 7.104175 3.433482 16 6 0 -1.499352 7.859263 5.800298 17 6 0 -2.209252 7.235655 8.040491 18 6 0 -0.890928 7.007121 7.765302 19 6 0 2.997857 4.744339 11.268499 20 6 0 0.109709 6.429033 8.681391 21 6 0 -0.108369 6.398551 10.064213 22 6 0 0.832847 5.843726 10.916370 23 6 0 2.017534 5.316268 10.389658 24 6 0 2.251302 5.348996 9.010575 25 6 0 1.300626 5.902647 8.167355 26 6 0 0.062364 9.652421 2.751277 27 6 0 1.187885 9.325571 1.997022 28 6 0 1.313113 9.799838 0.701463 29 6 0 0.352739 10.600405 0.105760 30 6 0 -0.775798 10.932646 0.846853 31 6 0 -0.899412 10.457761 2.141269 32 1 0 4.042486 11.816345 5.974869 33 1 0 0.795130 12.524394 3.468604 34 1 0 0.904888 7.946718 5.320353 35 1 0 -2.219815 8.956943 4.135778 36 1 0 -2.757763 7.022034 8.945710 37 1 0 -1.011540 6.825704 10.485811 38 1 0 0.658272 5.825597 11.985927 39 1 0 3.170029 4.940500 8.605499 40 1 0 1.475451 5.924311 7.098202 41 1 0 1.961245 8.705598 2.430012 42 1 0 0.485216 10.953980 -0.909461 43 1 0 -1.559165 11.555899 0.432587 44 1 0 -0.946186 11.045187 4.900584 45 1 0 -0.210392 10.061395 6.177543 46 1 0 -0.494459 6.482338 3.614599 47 1 0 -2.270248 6.502745 3.599901 48 1 0 -1.364995 7.426580 2.389907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904071 0.000000 3 F 8.727957 5.419683 0.000000 4 O 4.649236 4.244119 4.789914 0.000000 5 N 5.471768 3.866161 5.515473 2.843437 0.000000 6 N 5.993305 5.175606 6.092864 3.092508 1.352354 7 N 7.660520 5.274968 5.430600 4.464079 2.190559 8 N 2.553187 5.243531 7.421434 2.764565 4.375373 9 N 9.348874 12.642949 13.126531 8.980532 10.104985 10 C 7.268698 5.814388 5.997380 4.048142 2.083766 11 C 6.607251 3.970473 5.091906 3.779817 1.344190 12 C 4.096416 3.020926 5.802468 2.419222 1.447644 13 C 4.035573 2.884023 4.879454 1.404452 2.488580 14 C 2.848903 2.997882 5.891241 2.441304 3.846265 15 C 3.717715 3.809037 5.631746 2.953810 5.045624 16 C 1.733275 4.215120 7.178959 2.944355 4.279869 17 C 1.718019 6.318485 9.539347 4.985439 5.939641 18 C 2.539617 6.326653 8.790704 4.078122 5.342803 19 C 8.191632 11.531822 12.233439 7.951522 9.113828 20 C 3.986086 7.607006 9.482426 4.744888 6.035349 21 C 4.704327 8.679766 10.820208 6.054659 7.004447 22 C 6.078638 9.902020 11.610922 6.935498 7.902916 23 C 6.760639 10.171884 11.196276 6.737311 7.950861 24 C 6.292519 9.279633 9.909634 5.591475 7.111896 25 C 4.975497 7.966992 8.981559 4.463041 6.105574 26 C 5.265177 2.373900 3.622770 2.358796 2.976341 27 C 6.429377 3.622440 2.346913 2.646277 3.596934 28 C 7.599728 4.074827 1.344865 4.030539 4.596266 29 C 7.843490 3.614763 2.351546 4.944189 5.069169 30 C 6.923738 2.342259 3.608190 4.795850 4.647329 31 C 5.599871 1.354631 4.065337 3.685039 3.638190 32 H 8.069192 6.889203 6.623282 4.774474 3.125357 33 H 6.765661 3.344375 4.896742 4.259895 2.133188 34 H 4.127228 4.781761 5.735786 0.974256 3.238445 35 H 2.848820 2.275474 6.230738 3.357448 4.114858 36 H 2.453915 7.229243 10.618204 6.047988 6.864903 37 H 4.432358 8.683821 11.343185 6.555961 7.250868 38 H 6.777355 10.756340 12.650018 7.952326 8.740610 39 H 7.114991 9.724825 9.754346 5.780510 7.443954 40 H 4.914948 7.361397 7.989655 3.627764 5.629920 41 H 6.571685 4.511215 2.587097 2.247712 3.718847 42 H 8.877664 4.500901 2.596492 5.987612 6.031064 43 H 7.363059 2.555091 4.506521 5.765269 5.380805 44 H 4.130904 2.333197 6.146294 3.360541 2.075382 45 H 3.541873 3.867865 6.737323 2.709472 2.045847 46 H 4.208371 4.652256 5.517072 2.615865 5.169965 47 H 3.467290 4.384676 6.609537 3.938386 5.954723 48 H 4.613210 3.474780 4.914446 3.348090 5.237615 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472976 6.431760 0.000000 9 N 9.128764 11.227092 7.624314 0.000000 10 C 1.320052 1.359439 5.759350 9.917133 0.000000 11 C 2.203405 1.321499 5.649802 11.283580 2.088229 12 C 2.438199 3.602023 3.345500 9.962276 3.474993 13 C 3.300605 4.375966 2.955665 9.967449 4.273121 14 C 4.630469 5.868199 2.474338 10.036652 5.726760 15 C 5.748301 6.878660 3.182325 10.375286 6.761136 16 C 4.756863 6.436707 1.302944 8.885055 6.015740 17 C 6.083496 8.071497 2.305142 7.760271 7.401582 18 C 5.280611 7.384526 1.379648 6.862063 6.587648 19 C 8.206502 10.360747 6.482068 1.159855 9.079974 20 C 5.645250 7.872726 2.463316 5.387469 6.876032 21 C 6.530218 8.781295 3.726326 4.831205 7.723078 22 C 7.237611 9.493048 4.871028 3.508696 8.324720 23 C 7.161688 9.377086 5.079541 2.595298 8.154391 24 C 6.362161 8.529181 4.247543 3.509284 7.352590 25 C 5.552902 7.738035 2.868480 4.832041 6.673021 26 C 3.993365 4.276012 4.420668 11.308415 4.589990 27 C 4.333463 4.331916 5.187556 11.482212 4.665385 28 C 5.395298 4.861638 6.538618 12.796731 5.476387 29 C 6.089136 5.319234 7.208928 13.881715 6.153912 30 C 5.852956 5.269899 6.681983 13.747488 6.096704 31 C 4.873548 4.766915 5.351295 12.526110 5.363457 32 H 2.099289 2.151359 6.393292 9.637237 1.080834 33 H 3.231564 2.148730 6.123930 12.219932 3.147817 34 H 3.266161 5.015248 1.926479 8.129343 4.388815 35 H 5.106422 6.101187 3.316522 10.930763 6.141723 36 H 6.955217 8.969324 3.347914 7.718613 8.262442 37 H 6.895605 9.100959 4.065788 5.634871 8.113679 38 H 8.056062 10.295298 5.827856 3.491286 9.113200 39 H 6.623282 8.677360 4.887664 3.492292 7.491614 40 H 5.165115 7.235474 2.525463 5.645566 6.255752 41 H 4.126193 4.411380 4.937806 10.681247 4.472482 42 H 7.025187 6.026017 8.283638 14.884218 6.961619 43 H 6.652002 5.947289 7.440760 14.657196 6.870179 44 H 3.262616 3.968890 4.036984 10.875190 4.124929 45 H 2.522288 4.196037 2.737372 9.113516 3.755943 46 H 5.645022 6.909835 3.002242 9.651637 6.642897 47 H 6.656203 7.875426 3.486567 10.576369 7.732211 48 H 6.074738 6.861069 4.184848 11.331582 6.938863 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345957 1.553554 0.000000 14 C 4.760582 2.549290 1.563840 0.000000 15 C 5.839112 3.921331 2.560259 1.535516 0.000000 16 C 5.442980 2.968027 2.521217 1.506478 2.487522 17 C 7.220677 4.774849 4.810233 3.917146 4.684013 18 C 6.668077 4.355201 4.256246 3.668897 4.359718 19 C 10.329592 8.891786 8.888960 8.909404 9.277216 20 C 7.372034 5.318653 5.261216 4.931406 5.495164 21 C 8.340583 6.338510 6.491878 6.137540 6.787160 22 C 9.211359 7.410090 7.553929 7.334014 7.902604 23 C 9.214816 7.603512 7.587676 7.528118 7.942631 24 C 8.347769 6.779812 6.569718 6.589210 6.879330 25 C 7.383658 5.594630 5.322170 5.229835 5.568230 26 C 3.218308 2.512405 1.526218 2.538097 3.003533 27 C 3.605557 3.567734 2.533146 3.629264 3.682348 28 C 4.237265 4.702508 3.806444 4.778972 4.685023 29 C 4.539689 5.064351 4.351015 5.133804 5.126200 30 C 4.232703 4.383400 3.849071 4.427623 4.658897 31 C 3.575753 3.107886 2.562997 3.125089 3.625093 32 H 3.131873 4.461634 5.200918 6.636303 7.615652 33 H 1.080478 2.854958 3.538755 4.813040 5.838133 34 H 4.374216 2.655162 1.924546 2.488234 3.076049 35 H 4.872960 2.750108 2.166484 1.092115 2.154507 36 H 8.144643 5.732849 5.869253 4.953820 5.683930 37 H 8.578728 6.487788 6.781084 6.303464 7.067109 38 H 10.039002 8.262380 8.510298 8.263401 8.883014 39 H 8.601356 7.243082 6.914451 7.064471 7.216413 40 H 6.851259 5.129189 4.619282 4.608391 4.789557 41 H 3.912405 3.807802 2.725392 3.871175 3.833184 42 H 5.363184 6.108929 5.433869 6.185460 6.094070 43 H 4.887620 5.066477 4.698355 5.102194 5.371930 44 H 2.733839 1.090371 2.190335 2.807997 4.226905 45 H 3.309069 1.090316 2.180518 2.761843 4.198605 46 H 6.023185 4.220463 2.781735 2.169497 1.092030 47 H 6.795345 4.715416 3.510909 2.171545 1.092350 48 H 5.800462 4.242392 2.824845 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734911 6.613674 5.702212 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716936 3.034783 2.503548 3.719591 1.400245 22 C 5.972916 4.411634 3.775463 2.453551 2.420877 23 C 6.316449 5.202726 4.266776 1.435443 2.792171 24 C 5.538476 4.939341 3.764796 2.453808 2.421005 25 C 4.155861 3.756627 2.486849 3.720129 1.399857 26 C 3.866640 6.243138 5.748637 10.259116 6.749720 27 C 4.882234 7.240981 6.555130 10.498760 7.364318 28 C 6.137908 8.534835 7.909165 11.834639 8.745842 29 C 6.585733 8.991401 8.551432 12.880098 9.539437 30 C 5.874167 8.214070 7.955372 12.694342 9.080013 31 C 4.527761 6.848245 6.598237 11.451560 7.747397 32 H 6.811824 8.020832 7.118488 8.895338 7.198272 33 H 5.697798 7.609154 7.193380 11.234751 8.049619 34 H 2.453235 4.195548 3.175779 7.072213 3.772565 35 H 2.120047 4.267286 4.329110 9.790090 5.699089 36 H 3.489723 1.079778 2.208768 6.611384 2.940052 37 H 4.822886 2.753573 2.729218 4.584751 2.161129 38 H 6.859529 5.077148 4.648623 2.675347 3.403677 39 H 6.179922 5.875682 4.633382 2.675760 3.403976 40 H 3.778630 4.023005 2.686494 4.593629 2.150926 41 H 4.904166 7.143615 6.283711 9.740892 6.905843 42 H 7.650925 10.059211 9.629277 13.898767 10.611342 43 H 6.517747 8.773102 8.654862 13.586052 9.854576 44 H 3.356425 5.095771 4.951327 9.788080 6.059562 45 H 2.579364 3.930753 3.508946 8.030055 4.423321 46 H 2.771824 4.805883 4.202489 8.590640 5.102963 47 H 2.697437 4.501079 4.416727 9.468490 5.611698 48 H 3.440354 5.716495 5.412537 10.249795 6.538548 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789223 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.005989 9.042596 8.998321 7.905045 6.702836 27 C 8.679130 9.581444 9.338050 8.132277 7.057063 28 C 10.062329 10.964753 10.698586 9.472673 8.421865 29 C 10.818456 11.820567 11.681277 10.510831 9.378526 30 C 10.293843 11.396491 11.419787 10.343444 9.121523 31 C 8.937336 10.064414 10.147879 9.122162 7.867843 32 H 7.956433 8.390017 8.114296 7.365490 6.877254 33 H 9.046786 10.005097 10.067391 9.182604 8.135191 34 H 5.091927 5.978559 5.818514 4.709430 3.527075 35 H 6.793374 8.061470 8.385742 7.534708 6.162455 36 H 2.942630 4.261970 5.272389 5.281476 4.281283 37 H 1.084400 2.133407 3.385695 3.873386 3.401967 38 H 2.146858 1.083863 2.157564 3.408462 3.872990 39 H 3.873196 3.408572 2.157005 1.083981 2.147641 40 H 3.395675 3.872704 3.390760 2.142452 1.083569 41 H 8.239344 9.026730 8.651398 7.392883 6.419506 42 H 11.896462 12.887429 12.720137 11.530049 10.419667 43 H 11.021401 12.176221 12.282876 11.252875 9.998216 44 H 6.996873 8.149223 8.469598 7.717677 6.493511 45 H 5.341633 6.429119 6.724716 6.024343 4.851569 46 H 6.461703 7.448854 7.319238 6.159563 4.928079 47 H 6.817031 7.974598 8.117487 7.144994 5.828627 48 H 7.844165 8.946313 8.938173 7.824781 6.542692 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405794 1.385310 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384308 32 H 5.560170 5.493266 6.270933 7.038408 7.091780 33 H 3.049547 3.542919 3.917726 3.899508 3.446020 34 H 3.196783 3.609135 4.993481 5.876981 5.634951 35 H 2.758418 4.040122 4.998657 5.055695 4.099465 36 H 7.296783 8.316170 9.604990 10.031186 9.209373 37 H 8.304614 9.118462 10.487275 11.129020 10.480079 38 H 10.013913 10.597572 11.981759 12.807440 12.337645 39 H 8.132140 8.174944 9.462298 10.593263 10.567495 40 H 5.898422 6.137858 7.480932 8.486495 8.320512 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908179 3.404865 2.147681 1.083161 2.162233 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752543 3.992745 4.928280 4.987522 4.058871 45 H 3.461351 4.469157 5.690073 6.121617 5.430931 46 H 3.332387 3.678426 4.770691 5.476147 5.248315 47 H 4.010199 4.743021 5.666766 5.989984 5.425558 48 H 2.668765 3.205889 3.956698 4.270961 3.875650 31 32 33 34 35 31 C 0.000000 32 H 6.400359 0.000000 33 H 2.984001 4.162694 0.000000 34 H 4.434795 5.024632 4.939245 0.000000 35 H 2.823824 7.125648 4.718233 3.491066 0.000000 36 H 7.845897 8.834857 8.538015 5.235767 5.212361 37 H 9.101417 8.414171 9.218477 5.622394 6.806249 38 H 10.990933 9.136454 10.836854 6.999275 8.928245 39 H 9.422674 7.413409 9.462731 4.996038 8.072214 40 H 7.124839 6.524386 7.562931 2.752530 5.623862 41 H 3.367017 5.155029 4.125736 3.169520 4.522618 42 H 3.386795 7.796913 4.661513 6.930392 6.062985 43 H 2.135598 7.884366 3.962081 6.556524 4.572161 44 H 2.821538 5.160972 2.696443 3.633619 2.562776 45 H 4.113801 4.605203 3.796813 2.539779 3.070244 46 H 4.258953 7.389613 6.179871 2.648052 3.061397 47 H 4.432714 8.586351 6.758257 3.889280 2.512528 48 H 3.076792 7.833444 5.640694 3.743051 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336611 0.000000 38 H 4.726910 2.457404 0.000000 39 H 6.291839 4.957326 4.303443 0.000000 40 H 4.747461 4.298084 4.956550 2.472128 0.000000 41 H 8.219351 8.790184 10.065170 7.333059 5.455598 42 H 11.095112 12.212091 13.878808 11.571716 9.507934 43 H 9.719354 11.123936 13.085606 11.529323 9.238730 44 H 5.985867 7.000219 8.945417 8.242380 6.075955 45 H 4.836276 5.447266 7.241125 6.598923 4.561266 46 H 5.816748 6.899190 8.475803 6.380816 4.040722 47 H 5.393051 7.007453 8.908433 7.556006 5.157805 48 H 6.714314 8.125862 9.936818 8.085828 5.700263 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475551 5.984468 4.538675 0.000000 45 H 4.538521 7.176782 6.087467 1.771966 0.000000 46 H 3.518041 6.436029 6.082749 4.762080 4.411238 47 H 4.911897 6.909444 6.005988 4.907004 4.852961 48 H 3.563898 5.172201 4.573848 4.424163 4.756211 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319168 0.0729736 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4783889913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4359328501 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000018 0.000008 -0.000011 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3003 2532. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2928 901. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000408 0.000002114 0.000001349 2 9 0.000000186 0.000001987 0.000001248 3 9 -0.000001674 -0.000000527 -0.000000598 4 8 -0.000000419 -0.000000144 -0.000000925 5 7 0.000001965 0.000000209 -0.000000256 6 7 0.000001615 -0.000001609 -0.000000327 7 7 0.000001589 -0.000001250 -0.000000711 8 7 -0.000000568 0.000000200 0.000000454 9 7 0.000000083 -0.000003101 -0.000001814 10 6 0.000001966 -0.000001939 -0.000000406 11 6 0.000001661 -0.000000462 0.000000038 12 6 0.000000990 0.000000624 0.000000473 13 6 -0.000000107 0.000000432 0.000000344 14 6 -0.000000773 0.000001260 0.000000255 15 6 -0.000001852 0.000001339 0.000000341 16 6 0.000000302 0.000000976 0.000000866 17 6 0.000000311 0.000001397 0.000000620 18 6 0.000000276 0.000000506 -0.000000007 19 6 -0.000000251 -0.000002288 -0.000001950 20 6 -0.000000072 -0.000000103 -0.000000346 21 6 0.000000338 -0.000000456 -0.000000318 22 6 0.000000804 -0.000001171 -0.000000471 23 6 -0.000000233 -0.000001957 -0.000000802 24 6 -0.000000683 -0.000001710 -0.000001195 25 6 -0.000000433 -0.000000754 -0.000000727 26 6 -0.000000388 0.000000365 0.000000082 27 6 -0.000001082 0.000000003 -0.000000412 28 6 -0.000000986 0.000000072 -0.000000148 29 6 -0.000000965 0.000000814 0.000000453 30 6 -0.000000133 0.000001429 0.000000562 31 6 0.000000217 0.000000919 0.000000743 32 1 0.000002427 -0.000002511 -0.000001020 33 1 0.000002029 -0.000000047 0.000000794 34 1 -0.000000607 -0.000000318 0.000000048 35 1 -0.000000189 0.000001779 0.000001160 36 1 0.000000381 0.000001376 0.000000997 37 1 0.000000902 -0.000000006 0.000000299 38 1 0.000000908 -0.000001204 -0.000000565 39 1 -0.000001018 -0.000002247 -0.000001594 40 1 -0.000001059 -0.000001032 -0.000000695 41 1 -0.000001018 -0.000000694 -0.000000512 42 1 -0.000000955 0.000000804 0.000000380 43 1 -0.000000084 0.000001954 0.000001235 44 1 0.000001531 0.000000631 0.000001144 45 1 0.000001247 0.000000231 0.000000548 46 1 -0.000001884 0.000000682 0.000000064 47 1 -0.000001991 0.000001929 0.000000697 48 1 -0.000001895 0.000001497 0.000000604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 RMS 0.000001097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000549 RMS 0.000000175 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 DE= -2.96D-11 DEPred=-1.26D-10 R= 2.34D-01 Trust test= 2.34D-01 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00003 0.00128 0.00310 0.00553 0.00568 Eigenvalues --- 0.00779 0.00945 0.01155 0.01289 0.01523 Eigenvalues --- 0.01677 0.01693 0.01898 0.01939 0.01976 Eigenvalues --- 0.02049 0.02122 0.02150 0.02157 0.02187 Eigenvalues --- 0.02205 0.02212 0.02237 0.02252 0.02254 Eigenvalues --- 0.02270 0.02317 0.02414 0.02436 0.02522 Eigenvalues --- 0.02785 0.03235 0.03778 0.04302 0.04777 Eigenvalues --- 0.04810 0.04953 0.05420 0.05574 0.05741 Eigenvalues --- 0.05805 0.06083 0.06604 0.07419 0.07718 Eigenvalues --- 0.08112 0.08548 0.08806 0.09510 0.11895 Eigenvalues --- 0.12829 0.14537 0.14545 0.14962 0.15270 Eigenvalues --- 0.15756 0.15906 0.15964 0.15987 0.16006 Eigenvalues --- 0.16011 0.16060 0.16098 0.16628 0.17115 Eigenvalues --- 0.18056 0.18706 0.18896 0.20636 0.21128 Eigenvalues --- 0.21981 0.22189 0.22677 0.22876 0.23284 Eigenvalues --- 0.23979 0.24262 0.24497 0.24717 0.24953 Eigenvalues --- 0.25338 0.25859 0.26077 0.26615 0.27643 Eigenvalues --- 0.28508 0.29146 0.29554 0.30526 0.31130 Eigenvalues --- 0.32580 0.32650 0.33995 0.34226 0.34488 Eigenvalues --- 0.34604 0.34711 0.34862 0.35145 0.35390 Eigenvalues --- 0.35448 0.35509 0.35549 0.35577 0.35619 Eigenvalues --- 0.35858 0.36084 0.36366 0.36563 0.37034 Eigenvalues --- 0.37843 0.39028 0.41038 0.41218 0.42315 Eigenvalues --- 0.42818 0.43414 0.45018 0.45122 0.45911 Eigenvalues --- 0.46256 0.46440 0.47265 0.47869 0.48216 Eigenvalues --- 0.48832 0.49621 0.50536 0.51016 0.52347 Eigenvalues --- 0.53023 0.53596 0.54659 0.55827 0.59789 Eigenvalues --- 0.63191 0.67956 1.28184 Eigenvalue 1 is 3.15D-05 Eigenvector: D65 D67 D63 D66 D68 1 0.30678 0.30457 0.27200 0.22499 0.22278 D64 D57 D59 D58 D60 1 0.19020 -0.16924 -0.16426 -0.15695 -0.14611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 71 70 69 68 67 RFO step: Lambda=-1.86182826D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.00788 0.00527 0.02600 0.25568 0.72093 Iteration 1 RMS(Cart)= 0.00002721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84107 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46220 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 -0.00001 -0.00001 1.93131 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86963 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 0.00000 0.00000 0.00000 0.00000 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09922 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00001 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 -0.00001 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 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2.04342 D51 -1.06626 0.00000 0.00000 0.00001 0.00001 -1.06625 D52 -2.13107 0.00000 0.00000 0.00001 0.00001 -2.13106 D53 1.04244 0.00000 0.00000 0.00001 0.00001 1.04245 D54 1.00700 0.00000 0.00001 0.00002 0.00002 1.00702 D55 3.10348 0.00000 0.00001 0.00002 0.00002 3.10350 D56 -1.08917 0.00000 0.00001 0.00002 0.00002 -1.08915 D57 -1.13159 0.00000 0.00001 0.00002 0.00002 -1.13156 D58 0.96489 0.00000 0.00001 0.00002 0.00002 0.96492 D59 3.05542 0.00000 0.00001 0.00002 0.00003 3.05545 D60 3.08497 0.00000 0.00001 0.00002 0.00002 3.08499 D61 -1.10174 0.00000 0.00001 0.00002 0.00002 -1.10172 D62 0.98879 0.00000 0.00001 0.00002 0.00002 0.98881 D63 2.36966 0.00000 0.00000 -0.00002 -0.00001 2.36964 D64 -0.78751 0.00000 0.00000 -0.00001 0.00000 -0.78751 D65 -1.76460 0.00000 0.00001 -0.00002 -0.00002 -1.76462 D66 1.36142 0.00000 0.00001 -0.00001 -0.00001 1.36142 D67 0.30963 0.00000 0.00001 -0.00002 -0.00002 0.30961 D68 -2.84753 0.00000 0.00001 -0.00001 -0.00001 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01465 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10444 0.00000 0.00000 0.00000 0.00000 3.10444 D72 -0.02645 0.00000 0.00000 0.00000 0.00000 -0.02645 D73 2.83196 0.00000 0.00000 0.00000 0.00001 2.83197 D74 -0.30742 0.00000 0.00000 0.00000 0.00001 -0.30742 D75 -0.32083 0.00000 0.00000 0.00001 0.00001 -0.32082 D76 2.82297 0.00000 0.00000 0.00001 0.00001 2.82298 D77 3.13257 0.00000 0.00000 0.00001 0.00001 3.13258 D78 -0.02757 0.00000 0.00000 0.00000 0.00000 -0.02757 D79 -0.01122 0.00000 0.00000 0.00001 0.00001 -0.01121 D80 3.11182 0.00000 0.00000 0.00000 0.00000 3.11182 D81 -3.13621 0.00000 0.00000 -0.00001 0.00000 -3.13622 D82 -0.00111 0.00000 0.00000 0.00000 -0.00001 -0.00112 D83 0.00755 0.00000 0.00000 0.00000 0.00000 0.00754 D84 -3.14054 0.00000 0.00000 0.00000 -0.00001 -3.14055 D85 0.00728 0.00000 0.00000 0.00000 -0.00001 0.00728 D86 3.13921 0.00000 0.00000 0.00000 -0.00001 3.13920 D87 -3.11601 0.00000 0.00000 0.00000 0.00000 -3.11601 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13799 0.00000 0.00000 -0.00002 -0.00002 3.13797 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 -0.00001 -0.00001 -0.00002 0.00603 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14158 0.00000 0.00001 0.00002 0.00002 -3.14158 D94 0.00314 0.00000 0.00001 0.00001 0.00002 0.00316 D95 -0.00403 0.00000 0.00000 0.00000 0.00001 -0.00402 D96 3.14072 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13842 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10964 0.00000 0.00000 0.00001 0.00001 -3.10963 D102 0.02718 0.00000 0.00000 0.00001 0.00001 0.02719 D103 0.00175 0.00000 0.00000 0.00001 0.00001 0.00176 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02216 0.00000 0.00000 -0.00002 -0.00002 -0.02218 D106 3.10870 0.00000 0.00000 -0.00002 -0.00002 3.10868 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00193 0.00000 0.00000 -0.00001 -0.00001 -0.00195 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00001 0.00001 -3.13720 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 -0.00001 -0.00001 -0.00084 D116 3.14021 0.00000 0.00000 -0.00001 -0.00001 3.14020 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13177 0.00000 0.00000 0.00001 0.00001 3.13177 D122 0.00072 0.00000 0.00000 0.00001 0.00001 0.00073 D123 -0.00873 0.00000 0.00000 0.00001 0.00001 -0.00872 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.938437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927646 6.677161 2 9 0 -2.007164 10.812284 2.835702 3 9 0 2.411846 9.469689 -0.000270 4 8 0 1.072988 8.393424 4.471025 5 7 0 1.117295 11.169556 5.084504 6 7 0 2.151616 10.906420 5.915049 7 7 0 2.699928 12.550502 4.462574 8 7 0 -0.511372 7.358160 6.486190 9 7 0 3.789792 4.282044 11.978692 10 6 0 3.071507 11.759070 5.503556 11 6 0 1.464374 12.145037 4.227289 12 6 0 -0.104885 10.396086 5.145258 13 6 0 -0.064496 9.168993 4.193345 14 6 0 -1.365184 8.319370 4.372090 15 6 0 -1.373686 7.104161 3.433473 16 6 0 -1.499356 7.859247 5.800291 17 6 0 -2.209260 7.235667 8.040490 18 6 0 -0.890939 7.007113 7.765300 19 6 0 2.997866 4.744378 11.268505 20 6 0 0.109696 6.429026 8.681392 21 6 0 -0.108380 6.398550 10.064215 22 6 0 0.832840 5.843735 10.916374 23 6 0 2.017526 5.316275 10.389665 24 6 0 2.251288 5.348989 9.010580 25 6 0 1.300612 5.902633 8.167358 26 6 0 0.062369 9.652409 2.751280 27 6 0 1.187881 9.325556 1.997011 28 6 0 1.313108 9.799849 0.701462 29 6 0 0.352744 10.600447 0.105781 30 6 0 -0.775785 10.932684 0.846886 31 6 0 -0.899401 10.457769 2.141292 32 1 0 4.042493 11.816382 5.974836 33 1 0 0.795104 12.524372 3.468597 34 1 0 0.904890 7.946692 5.320345 35 1 0 -2.219812 8.956929 4.135768 36 1 0 -2.757770 7.022061 8.945713 37 1 0 -1.011549 6.825705 10.485814 38 1 0 0.658266 5.825617 11.985932 39 1 0 3.170015 4.940490 8.605504 40 1 0 1.475436 5.924287 7.098205 41 1 0 1.961235 8.705566 2.429986 42 1 0 0.485224 10.954044 -0.909431 43 1 0 -1.559147 11.555959 0.432639 44 1 0 -0.946175 11.045152 4.900605 45 1 0 -0.210354 10.061363 6.177550 46 1 0 -0.494470 6.482310 3.614609 47 1 0 -2.270257 6.502745 3.599869 48 1 0 -1.364961 7.426566 2.389897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904041 0.000000 3 F 8.727958 5.419682 0.000000 4 O 4.649239 4.244113 4.789924 0.000000 5 N 5.471767 3.866134 5.515464 2.843453 0.000000 6 N 5.993326 5.175586 6.092858 3.092538 1.352356 7 N 7.660514 5.274924 5.430597 4.464112 2.190556 8 N 2.553187 5.243513 7.421450 2.764572 4.375387 9 N 9.348879 12.642903 13.126535 8.980508 10.104943 10 C 7.268713 5.814356 5.997376 4.048181 2.083765 11 C 6.607234 3.970430 5.091900 3.779839 1.344189 12 C 4.096407 3.020916 5.802466 2.419221 1.447643 13 C 4.035571 2.884017 4.879456 1.404451 2.488583 14 C 2.848904 2.997873 5.891241 2.441302 3.846270 15 C 3.717727 3.809042 5.631746 2.953799 5.045624 16 C 1.733278 4.215102 7.178965 2.944358 4.279878 17 C 1.718020 6.318453 9.539355 4.985441 5.939637 18 C 2.539619 6.326628 8.790719 4.078126 5.342808 19 C 8.191637 11.531781 12.233449 7.951505 9.113798 20 C 3.986089 7.606979 9.482446 4.744890 6.035352 21 C 4.704330 8.679736 10.820226 6.054661 7.004448 22 C 6.078642 9.901988 11.610940 6.935496 7.902910 23 C 6.760644 10.171853 11.196298 6.737306 7.950852 24 C 6.292521 9.279608 9.909660 5.591469 7.111892 25 C 4.975501 7.966970 8.981585 4.463040 6.105577 26 C 5.265170 2.373900 3.622769 2.358796 2.976330 27 C 6.429377 3.622440 2.346912 2.646284 3.596933 28 C 7.599725 4.074826 1.344864 4.030545 4.596249 29 C 7.843483 3.614762 2.351545 4.944194 5.069133 30 C 6.923724 2.342260 3.608188 4.795851 4.647286 31 C 5.599854 1.354631 4.065334 3.685036 3.638159 32 H 8.069218 6.889174 6.623282 4.774520 3.125357 33 H 6.765630 3.344324 4.896732 4.259907 2.133188 34 H 4.127236 4.781749 5.735798 0.974254 3.238454 35 H 2.848819 2.275463 6.230729 3.357449 4.114863 36 H 2.453915 7.229207 10.618212 6.047989 6.864894 37 H 4.432365 8.683794 11.343203 6.555969 7.250873 38 H 6.777358 10.756304 12.650033 7.952323 8.740600 39 H 7.114993 9.724801 9.754374 5.780501 7.443947 40 H 4.914952 7.361383 7.989686 3.627765 5.629929 41 H 6.571690 4.511214 2.587098 2.247723 3.718864 42 H 8.877657 4.500901 2.596490 5.987616 6.031021 43 H 7.363040 2.555089 4.506520 5.765268 5.380752 44 H 4.130869 2.333184 6.146297 3.360538 2.075380 45 H 3.541881 3.867862 6.737319 2.709467 2.045847 46 H 4.208369 4.652270 5.517106 2.615861 5.169976 47 H 3.467316 4.384667 6.609527 3.938384 5.954727 48 H 4.613230 3.474803 4.914420 3.348060 5.237602 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.473015 6.431786 0.000000 9 N 9.128732 11.227075 7.624308 0.000000 10 C 1.320051 1.359441 5.759392 9.917118 0.000000 11 C 2.203408 1.321497 5.649813 11.283548 2.088230 12 C 2.438200 3.602019 3.345493 9.962220 3.474992 13 C 3.300617 4.375971 2.955665 9.967419 4.273133 14 C 4.630490 5.868202 2.474336 10.036641 5.726777 15 C 5.748318 6.878663 3.182324 10.375289 6.761151 16 C 4.756894 6.436718 1.302942 8.885049 6.015768 17 C 6.083516 8.071497 2.305141 7.760280 7.401601 18 C 5.280641 7.384543 1.379648 6.862063 6.587682 19 C 8.206485 10.360745 6.482063 1.159855 9.079976 20 C 5.645277 7.872749 2.463316 5.387469 6.876069 21 C 6.530241 8.781314 3.726327 4.831207 7.723112 22 C 7.237624 9.493064 4.871028 3.508698 8.324747 23 C 7.161696 9.377106 5.079541 2.595297 8.154418 24 C 6.362176 8.529209 4.247540 3.509281 7.352626 25 C 5.552926 7.738066 2.868479 4.832037 6.673062 26 C 3.993362 4.276001 4.420669 11.308388 4.589985 27 C 4.333467 4.331923 5.187565 11.482199 4.665393 28 C 5.395284 4.861618 6.538627 12.796720 5.476370 29 C 6.089101 5.319176 7.208934 13.881697 6.153865 30 C 5.852918 5.269830 6.681982 13.747458 6.096650 31 C 4.873524 4.766870 5.351288 12.526074 5.363424 32 H 2.099290 2.151360 6.393349 9.637239 1.080835 33 H 3.231566 2.148727 6.123928 12.219895 3.147818 34 H 3.266189 5.015276 1.926489 8.129322 4.388851 35 H 5.106441 6.101180 3.316522 10.930752 6.141734 36 H 6.955231 8.969317 3.347913 7.718628 8.262455 37 H 6.895632 9.100976 4.065794 5.634871 8.113712 38 H 8.056071 10.295308 5.827855 3.491293 9.113220 39 H 6.623293 8.677391 4.887660 3.492287 7.491649 40 H 5.165146 7.235513 2.525462 5.645560 6.255800 41 H 4.126218 4.411419 4.937821 10.681243 4.472519 42 H 7.025145 6.025946 8.283646 14.884201 6.961561 43 H 6.651953 5.947202 7.440754 14.657159 6.870110 44 H 3.262614 3.968880 4.036960 10.875124 4.124923 45 H 2.522287 4.196033 2.737367 9.113448 3.755940 46 H 5.645046 6.909860 3.002228 9.651629 6.642929 47 H 6.656229 7.875428 3.486583 10.576406 7.732232 48 H 6.074735 6.861052 4.184843 11.331570 6.938855 11 12 13 14 15 11 C 0.000000 12 C 2.522710 0.000000 13 C 3.345957 1.553553 0.000000 14 C 4.760576 2.549292 1.563841 0.000000 15 C 5.839106 3.921331 2.560257 1.535516 0.000000 16 C 5.442979 2.968025 2.521217 1.506477 2.487524 17 C 7.220664 4.774830 4.810227 3.917146 4.684024 18 C 6.668079 4.355186 4.256242 3.668897 4.359724 19 C 10.329572 8.891739 8.888936 8.909395 9.277219 20 C 7.372039 5.318633 5.261210 4.931405 5.495169 21 C 8.340585 6.338489 6.491871 6.137539 6.787166 22 C 9.211357 7.410061 7.553918 7.334012 7.902610 23 C 9.214816 7.603481 7.587664 7.528115 7.942636 24 C 8.347776 6.779783 6.569706 6.589205 6.879331 25 C 7.383669 5.594608 5.322162 5.229833 5.568233 26 C 3.218294 2.512402 1.526217 2.538095 3.003533 27 C 3.605559 3.567736 2.533149 3.629264 3.682342 28 C 4.237245 4.702502 3.806444 4.778972 4.685026 29 C 4.539637 5.064337 4.351014 5.133807 5.126217 30 C 4.232639 4.383383 3.849068 4.427625 4.658917 31 C 3.575708 3.107873 2.562992 3.125086 3.625102 32 H 3.131874 4.461635 5.200936 6.636329 7.615678 33 H 1.080477 2.854956 3.538748 4.813022 5.838114 34 H 4.374230 2.655152 1.924542 2.488236 3.076046 35 H 4.872949 2.750120 2.166489 1.092116 2.154506 36 H 8.144624 5.732827 5.869246 4.953820 5.683945 37 H 8.578730 6.487773 6.781082 6.303468 7.067121 38 H 10.038994 8.262349 8.510286 8.263398 8.883021 39 H 8.601364 7.243052 6.914438 7.064464 7.216412 40 H 6.851278 5.129173 4.619278 4.608390 4.789558 41 H 3.912433 3.807810 2.725397 3.871173 3.833168 42 H 5.363123 6.108912 5.433868 6.185465 6.094092 43 H 4.887541 5.066454 4.698350 5.102195 5.371955 44 H 2.733833 1.090371 2.190330 2.807985 4.226896 45 H 3.309067 1.090317 2.180520 2.761858 4.198612 46 H 6.023198 4.220463 2.781740 2.169496 1.092030 47 H 6.795335 4.715418 3.510908 2.171546 1.092350 48 H 5.800441 4.242388 2.824834 2.173980 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734907 6.613680 5.702212 0.000000 20 C 3.596571 2.537515 1.474679 4.227614 0.000000 21 C 4.716937 3.034786 2.503549 3.719592 1.400244 22 C 5.972916 4.411638 3.775464 2.453553 2.420877 23 C 6.316448 5.202731 4.266778 1.435442 2.792173 24 C 5.538473 4.939344 3.764796 2.453806 2.421004 25 C 4.155859 3.756631 2.486850 3.720126 1.399858 26 C 3.866638 6.243131 5.748634 10.259096 6.749716 27 C 4.882238 7.240983 6.555138 10.498755 7.364327 28 C 6.137910 8.534836 7.909172 11.834635 8.745852 29 C 6.585734 8.991396 8.551434 12.880086 9.539440 30 C 5.874163 8.214056 7.955365 12.694319 9.080005 31 C 4.527752 6.848226 6.598225 11.451530 7.747384 32 H 6.811863 8.020865 7.118538 8.895359 7.198329 33 H 5.697784 7.609126 7.193368 11.234724 8.049612 34 H 2.453242 4.195554 3.175786 7.072197 3.772569 35 H 2.120047 4.267283 4.329110 9.790081 5.699087 36 H 3.489723 1.079778 2.208768 6.611395 2.940054 37 H 4.822892 2.753578 2.729222 4.584751 2.161131 38 H 6.859529 5.077150 4.648623 2.675352 3.403677 39 H 6.179918 5.875685 4.633381 2.675756 3.403976 40 H 3.778629 4.023009 2.686496 4.593624 2.150927 41 H 4.904172 7.143625 6.283726 9.740895 6.905860 42 H 7.650928 10.059207 9.629281 13.898757 10.611347 43 H 6.517740 8.773081 8.654849 13.586022 9.854562 44 H 3.356402 5.095727 4.951291 9.788021 6.059524 45 H 2.579373 3.930741 3.508930 8.029995 4.423293 46 H 2.771814 4.805879 4.202480 8.590631 5.102954 47 H 2.697451 4.501112 4.416754 9.468525 5.611727 48 H 3.440358 5.716509 5.412541 10.249785 6.538548 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789221 2.426689 1.399140 0.000000 25 C 2.414385 2.789152 2.407577 1.386120 0.000000 26 C 8.005984 9.042588 8.998313 7.905038 6.702833 27 C 8.679138 9.581449 9.338056 8.132285 7.057074 28 C 10.062335 10.964758 10.698594 9.472685 8.421879 29 C 10.818455 11.820563 11.681277 10.510838 9.378535 30 C 10.293831 11.396476 11.419776 10.343438 9.121522 31 C 8.937319 10.064394 10.147861 9.122148 7.867833 32 H 7.956486 8.390064 8.114345 7.365549 6.877317 33 H 9.046776 10.005084 10.067381 9.182601 8.135190 34 H 5.091930 5.978558 5.818510 4.709424 3.527075 35 H 6.793374 8.061469 8.385739 7.534703 6.162453 36 H 2.942631 4.261975 5.272395 5.281481 4.281287 37 H 1.084400 2.133405 3.385694 3.873385 3.401969 38 H 2.146857 1.083863 2.157565 3.408462 3.872989 39 H 3.873196 3.408571 2.157006 1.083982 2.147640 40 H 3.395675 3.872703 3.390759 2.142450 1.083568 41 H 8.239361 9.026746 8.651414 7.392899 6.419525 42 H 11.896461 12.887426 12.720140 11.530058 10.419679 43 H 11.021381 12.176198 12.282858 11.252864 9.998209 44 H 6.996833 8.149178 8.469553 7.717637 6.493476 45 H 5.341606 6.429081 6.724672 6.024301 4.851534 46 H 6.461694 7.448845 7.319231 6.159554 4.928070 47 H 6.817062 7.974631 8.117519 7.145020 5.828653 48 H 7.844168 8.946312 8.938168 7.824770 6.542684 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385309 0.000000 29 C 2.825200 2.428899 1.384952 0.000000 30 C 2.443015 2.785970 2.380743 1.390394 0.000000 31 C 1.394880 2.378963 2.720507 2.394060 1.384309 32 H 5.560169 5.493279 6.270919 7.038363 7.091727 33 H 3.049527 3.542917 3.917702 3.899449 3.445944 34 H 3.196782 3.609141 4.993487 5.876985 5.634950 35 H 2.758414 4.040116 4.998648 5.055688 4.099459 36 H 7.296775 8.316172 9.604990 10.031178 9.209356 37 H 8.304612 9.118472 10.487283 11.129018 10.480067 38 H 10.013902 10.597575 11.981761 12.807432 12.337625 39 H 8.132133 8.174952 9.462312 10.593272 10.567492 40 H 5.898425 6.137875 7.480953 8.486513 8.320519 41 H 2.146028 1.081634 2.146000 3.402902 3.867498 42 H 3.908179 3.404865 2.147681 1.083161 2.162232 43 H 3.410118 3.868865 3.377282 2.162213 1.083387 44 H 2.752543 3.992751 4.928279 4.987513 4.058857 45 H 3.461351 4.469159 5.690067 6.121607 5.430920 46 H 3.332407 3.678448 4.770726 5.476193 5.248358 47 H 4.010191 4.743009 5.666759 5.989987 5.425563 48 H 2.668754 3.205858 3.956682 4.270973 3.875678 31 32 33 34 35 31 C 0.000000 32 H 6.400328 0.000000 33 H 2.983946 4.162694 0.000000 34 H 4.434789 5.024680 4.939249 0.000000 35 H 2.823817 7.125665 4.718208 3.491069 0.000000 36 H 7.845876 8.834885 8.537982 5.235772 5.212359 37 H 9.101402 8.414221 9.218467 5.622403 6.806255 38 H 10.990910 9.136494 10.836837 6.999273 8.928243 39 H 9.422661 7.413468 9.462731 4.996029 8.072209 40 H 7.124837 6.524456 7.562938 2.752532 5.623861 41 H 3.367016 5.155073 4.125755 3.169532 4.522613 42 H 3.386795 7.796853 4.661446 6.930397 6.062979 43 H 2.135598 7.884297 3.961990 6.556520 4.572154 44 H 2.821527 5.160966 2.696440 3.633604 2.562773 45 H 4.113795 4.605203 3.796813 2.539764 3.070272 46 H 4.258979 7.389656 6.179873 2.648048 3.061396 47 H 4.432709 8.586386 6.758230 3.889291 2.512519 48 H 3.076807 7.833443 5.640665 3.743032 2.474034 36 37 38 39 40 36 H 0.000000 37 H 2.336611 0.000000 38 H 4.726913 2.457399 0.000000 39 H 6.291845 4.957326 4.303444 0.000000 40 H 4.747465 4.298086 4.956549 2.472125 0.000000 41 H 8.219361 8.790204 10.065185 7.333074 5.455620 42 H 11.095105 12.212089 13.878800 11.571729 9.507955 43 H 9.719329 11.123915 13.085576 11.529315 9.238733 44 H 5.985820 7.000183 8.945369 8.242341 6.075928 45 H 4.836260 5.447250 7.241087 6.598878 4.561238 46 H 5.816746 6.899185 8.475794 6.380806 4.040713 47 H 5.393089 7.007488 8.908467 7.556029 5.157828 48 H 6.714333 8.125873 9.936819 8.085812 5.700252 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518512 0.000000 44 H 4.475562 5.984456 4.538654 0.000000 45 H 4.538527 7.176769 6.087451 1.771966 0.000000 46 H 3.518051 6.436081 6.082794 4.762074 4.411236 47 H 4.911881 6.909452 6.005997 4.906992 4.852979 48 H 3.563850 5.172219 4.573888 4.424161 4.756216 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774625 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319169 0.0729737 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4792601164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4368039138 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000006 -0.000006 0.000010 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2933 914. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000601 0.000002051 0.000001318 2 9 0.000000643 0.000002326 0.000001068 3 9 -0.000001034 -0.000000766 -0.000000741 4 8 0.000000483 0.000000509 -0.000001601 5 7 0.000001326 -0.000001559 0.000000884 6 7 0.000000464 -0.000000697 -0.000001726 7 7 0.000004471 -0.000000923 -0.000000092 8 7 0.000000940 -0.000000067 0.000001077 9 7 0.000000104 -0.000003185 -0.000001930 10 6 0.000002018 -0.000000729 -0.000000854 11 6 0.000001884 -0.000001126 0.000000610 12 6 0.000000294 0.000000536 0.000001117 13 6 -0.000000857 -0.000000155 -0.000000100 14 6 -0.000000886 0.000001454 -0.000000207 15 6 -0.000001755 0.000000860 0.000000250 16 6 -0.000001326 0.000001515 0.000000498 17 6 0.000000742 0.000000765 0.000000868 18 6 -0.000000528 0.000001012 -0.000000028 19 6 -0.000000333 -0.000003154 -0.000000915 20 6 0.000000301 -0.000000678 -0.000000956 21 6 0.000000105 0.000000109 -0.000000133 22 6 0.000000723 -0.000001365 0.000000300 23 6 0.000000077 -0.000000949 -0.000002302 24 6 0.000000590 -0.000002178 -0.000000449 25 6 -0.000002269 -0.000000314 -0.000000981 26 6 -0.000000040 0.000000060 0.000000379 27 6 -0.000001275 0.000000314 0.000000494 28 6 -0.000001599 0.000000766 -0.000000881 29 6 -0.000000287 0.000000217 0.000000661 30 6 -0.000001074 0.000001351 0.000001300 31 6 -0.000000747 0.000001808 -0.000000365 32 1 0.000002186 -0.000002662 -0.000001204 33 1 0.000001403 0.000000160 0.000000408 34 1 -0.000000604 -0.000001272 0.000000978 35 1 0.000000288 0.000001782 0.000001372 36 1 0.000000316 0.000001375 0.000000848 37 1 0.000000992 -0.000000063 -0.000000079 38 1 0.000001092 -0.000001224 -0.000000717 39 1 -0.000001304 -0.000002095 -0.000001361 40 1 -0.000001102 -0.000000866 -0.000000947 41 1 -0.000000777 -0.000000806 -0.000000382 42 1 -0.000001001 0.000000769 0.000000196 43 1 0.000000123 0.000001666 0.000001175 44 1 0.000001210 0.000001039 0.000001358 45 1 0.000001287 0.000000177 -0.000000142 46 1 -0.000001774 0.000000530 -0.000000018 47 1 -0.000002033 0.000001995 0.000000859 48 1 -0.000002056 0.000001688 0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004471 RMS 0.000001219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002053 RMS 0.000000424 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 DE= 2.73D-10 DEPred=-3.94D-11 R=-6.93D+00 Trust test=-6.93D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00017 0.00250 0.00361 0.00460 0.00580 Eigenvalues --- 0.00773 0.00877 0.01044 0.01410 0.01519 Eigenvalues --- 0.01749 0.01813 0.01915 0.01958 0.02009 Eigenvalues --- 0.02045 0.02141 0.02149 0.02161 0.02197 Eigenvalues --- 0.02212 0.02226 0.02240 0.02243 0.02251 Eigenvalues --- 0.02274 0.02314 0.02374 0.02427 0.02503 Eigenvalues --- 0.02685 0.03198 0.03973 0.04172 0.04546 Eigenvalues --- 0.04932 0.04959 0.05266 0.05428 0.05619 Eigenvalues --- 0.05692 0.06101 0.06616 0.06665 0.07386 Eigenvalues --- 0.07811 0.08360 0.08607 0.09227 0.11882 Eigenvalues --- 0.13924 0.14189 0.14576 0.15090 0.15271 Eigenvalues --- 0.15799 0.15919 0.15966 0.15997 0.16005 Eigenvalues --- 0.16015 0.16052 0.16213 0.17077 0.17697 Eigenvalues --- 0.18515 0.19244 0.19779 0.20776 0.21279 Eigenvalues --- 0.21844 0.22230 0.22561 0.22847 0.23310 Eigenvalues --- 0.23976 0.24426 0.24618 0.24797 0.24994 Eigenvalues --- 0.25262 0.25442 0.25786 0.26488 0.27455 Eigenvalues --- 0.27963 0.28791 0.29194 0.30391 0.31867 Eigenvalues --- 0.32720 0.33614 0.33691 0.34219 0.34332 Eigenvalues --- 0.34589 0.34641 0.34817 0.35153 0.35358 Eigenvalues --- 0.35493 0.35526 0.35545 0.35579 0.35602 Eigenvalues --- 0.35908 0.35992 0.36106 0.36749 0.36976 Eigenvalues --- 0.38068 0.39731 0.40685 0.40821 0.42418 Eigenvalues --- 0.42692 0.43136 0.44298 0.45657 0.45792 Eigenvalues --- 0.46108 0.46629 0.47293 0.47504 0.48153 Eigenvalues --- 0.48702 0.48982 0.49737 0.51016 0.52010 Eigenvalues --- 0.52756 0.53642 0.54564 0.55697 0.60027 Eigenvalues --- 0.63128 0.67858 1.27186 En-DIIS/RFO-DIIS IScMMF= 0 using points: 72 71 70 69 68 RFO step: Lambda=-9.52998607D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06413 0.21431 0.02498 0.07311 0.62348 Iteration 1 RMS(Cart)= 0.00003116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84107 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46220 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93131 0.00000 0.00001 0.00000 0.00001 1.93132 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 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0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.481908D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927611 6.677154 2 9 0 -2.007179 10.812287 2.835665 3 9 0 2.411861 9.469679 -0.000256 4 8 0 1.072981 8.393451 4.471025 5 7 0 1.117294 11.169563 5.084520 6 7 0 2.151606 10.906389 5.915061 7 7 0 2.699956 12.550498 4.462631 8 7 0 -0.511358 7.358193 6.486196 9 7 0 3.789787 4.282022 11.978690 10 6 0 3.071514 11.759033 5.503595 11 6 0 1.464395 12.145057 4.227330 12 6 0 -0.104901 10.396110 5.145251 13 6 0 -0.064508 9.169014 4.193340 14 6 0 -1.365192 8.319389 4.372093 15 6 0 -1.373704 7.104179 3.433476 16 6 0 -1.499353 7.859261 5.800295 17 6 0 -2.209258 7.235626 8.040476 18 6 0 -0.890928 7.007116 7.765296 19 6 0 2.997867 4.744368 11.268506 20 6 0 0.109711 6.429037 8.681389 21 6 0 -0.108365 6.398565 10.064212 22 6 0 0.832854 5.843748 10.916373 23 6 0 2.017537 5.316282 10.389663 24 6 0 2.251301 5.348994 9.010579 25 6 0 1.300626 5.902642 8.167356 26 6 0 0.062359 9.652418 2.751271 27 6 0 1.187881 9.325568 1.997017 28 6 0 1.313110 9.799838 0.701460 29 6 0 0.352739 10.600408 0.105757 30 6 0 -0.775798 10.932648 0.846849 31 6 0 -0.899414 10.457760 2.141264 32 1 0 4.042500 11.816311 5.974877 33 1 0 0.795134 12.524424 3.468646 34 1 0 0.904882 7.946718 5.320346 35 1 0 -2.219820 8.956949 4.135781 36 1 0 -2.757771 7.021986 8.945690 37 1 0 -1.011535 6.825722 10.485808 38 1 0 0.658281 5.825631 11.985930 39 1 0 3.170024 4.940488 8.605504 40 1 0 1.475448 5.924291 7.098202 41 1 0 1.961239 8.705593 2.430007 42 1 0 0.485218 10.953986 -0.909463 43 1 0 -1.559164 11.555905 0.432584 44 1 0 -0.946178 11.045188 4.900588 45 1 0 -0.210388 10.061385 6.177540 46 1 0 -0.494482 6.482331 3.614595 47 1 0 -2.270269 6.502758 3.599890 48 1 0 -1.365003 7.426585 2.389901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904085 0.000000 3 F 8.727958 5.419683 0.000000 4 O 4.649239 4.244120 4.789908 0.000000 5 N 5.471786 3.866177 5.515474 2.843437 0.000000 6 N 5.993319 5.175619 6.092852 3.092496 1.352354 7 N 7.660537 5.274989 5.430635 4.464096 2.190559 8 N 2.553187 5.243531 7.421431 2.764562 4.375356 9 N 9.348876 12.642946 13.126524 8.980530 10.104950 10 C 7.268713 5.814404 5.997387 4.048145 2.083765 11 C 6.607268 3.970495 5.091937 3.779833 1.344189 12 C 4.096434 3.020936 5.802466 2.419221 1.447645 13 C 4.035581 2.884025 4.879452 1.404453 2.488584 14 C 2.848901 2.997883 5.891242 2.441303 3.846268 15 C 3.717700 3.809034 5.631751 2.953811 5.045628 16 C 1.733276 4.215125 7.178958 2.944354 4.279868 17 C 1.718019 6.318497 9.539345 4.985442 5.939653 18 C 2.539619 6.326658 8.790701 4.078123 5.342796 19 C 8.191634 11.531822 12.233436 7.951524 9.113800 20 C 3.986088 7.607010 9.482424 4.744890 6.035335 21 C 4.704328 8.679766 10.820203 6.054659 7.004426 22 C 6.078640 9.902020 11.610918 6.935499 7.902892 23 C 6.760641 10.171888 11.196277 6.737317 7.950841 24 C 6.292520 9.279643 9.909640 5.591485 7.111886 25 C 4.975499 7.967002 8.981564 4.463050 6.105567 26 C 5.265182 2.373900 3.622770 2.358794 2.976351 27 C 6.429379 3.622439 2.346912 2.646272 3.596939 28 C 7.599730 4.074825 1.344866 4.030534 4.596270 29 C 7.843496 3.614762 2.351547 4.944186 5.069178 30 C 6.923746 2.342259 3.608190 4.795848 4.647341 31 C 5.599879 1.354630 4.065337 3.685038 3.638204 32 H 8.069206 6.889219 6.623284 4.774473 3.125357 33 H 6.765681 3.344404 4.896791 4.259918 2.133187 34 H 4.127229 4.781759 5.735783 0.974256 3.238435 35 H 2.848819 2.275478 6.230744 3.357448 4.114862 36 H 2.453915 7.229258 10.618204 6.047992 6.864922 37 H 4.432361 8.683818 11.343178 6.555959 7.250847 38 H 6.777357 10.756336 12.650012 7.952326 8.740581 39 H 7.114991 9.724839 9.754357 5.780524 7.443950 40 H 4.914950 7.361414 7.989666 3.627781 5.629926 41 H 6.571685 4.511215 2.587096 2.247707 3.718848 42 H 8.877670 4.500900 2.596493 5.987608 6.031071 43 H 7.363069 2.555090 4.506521 5.765267 5.380817 44 H 4.130927 2.333211 6.146294 3.360541 2.075383 45 H 3.541891 3.867872 6.737319 2.709471 2.045847 46 H 4.208350 4.652258 5.517085 2.615873 5.169975 47 H 3.467270 4.384666 6.609540 3.938391 5.954727 48 H 4.613201 3.474777 4.914447 3.348085 5.237618 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472948 6.431748 0.000000 9 N 9.128717 11.227047 7.624314 0.000000 10 C 1.320052 1.359440 5.759329 9.917080 0.000000 11 C 2.203405 1.321499 5.649791 11.283543 2.088228 12 C 2.438199 3.602024 3.345487 9.962257 3.474993 13 C 3.300599 4.375981 2.955662 9.967445 4.273125 14 C 4.630463 5.868211 2.474340 10.036655 5.726762 15 C 5.748294 6.878681 3.182336 10.375302 6.761141 16 C 4.756854 6.436710 1.302944 8.885055 6.015735 17 C 6.083504 8.071507 2.305141 7.760273 7.401590 18 C 5.280597 7.384519 1.379647 6.862064 6.587636 19 C 8.206462 10.360711 6.482070 1.159855 9.079931 20 C 5.645227 7.872711 2.463317 5.387470 6.876010 21 C 6.530191 8.781267 3.726324 4.831207 7.723048 22 C 7.237579 9.493015 4.871028 3.508698 8.324683 23 C 7.161657 9.377062 5.079544 2.595298 8.154359 24 C 6.362138 8.529172 4.247549 3.509282 7.352570 25 C 5.552881 7.738030 2.868487 4.832039 6.673004 26 C 3.993365 4.276042 4.420665 11.308410 4.590002 27 C 4.333455 4.331950 5.187553 11.482207 4.665395 28 C 5.395291 4.861674 6.538615 12.796724 5.476397 29 C 6.089135 5.319269 7.208927 13.881710 6.153926 30 C 5.852962 5.269931 6.681983 13.747483 6.096720 31 C 4.873555 4.766944 5.351293 12.526105 5.363473 32 H 2.099290 2.151359 6.393269 9.637176 1.080835 33 H 3.231564 2.148728 6.123926 12.219902 3.147816 34 H 3.266139 5.015252 1.926474 8.129343 4.388806 35 H 5.106420 6.101198 3.316521 10.930761 6.141726 36 H 6.955234 8.969339 3.347912 7.718614 8.262457 37 H 6.895581 9.100928 4.065784 5.634873 8.113649 38 H 8.056027 10.295256 5.827854 3.491291 9.113157 39 H 6.623264 8.677362 4.887672 3.492287 7.491602 40 H 5.165105 7.235487 2.525475 5.645562 6.255751 41 H 4.126178 4.411411 4.937802 10.681242 4.472487 42 H 7.025186 6.026052 8.283638 14.884212 6.961633 43 H 6.652011 5.947318 7.440760 14.657190 6.870195 44 H 3.262620 3.968886 4.036973 10.875170 4.124929 45 H 2.522289 4.196033 2.737352 9.113495 3.755941 46 H 5.645017 6.909866 3.002251 9.651653 6.642908 47 H 6.656198 7.875444 3.486588 10.576400 7.732216 48 H 6.074729 6.861092 4.184855 11.331593 6.938867 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345972 1.553554 0.000000 14 C 4.760594 2.549290 1.563840 0.000000 15 C 5.839132 3.921333 2.560261 1.535516 0.000000 16 C 5.442983 2.968027 2.521217 1.506478 2.487522 17 C 7.220687 4.774862 4.810239 3.917145 4.684002 18 C 6.668072 4.355199 4.256247 3.668898 4.359720 19 C 10.329563 8.891772 8.888960 8.909408 9.277232 20 C 7.372021 5.318647 5.261218 4.931409 5.495173 21 C 8.340560 6.338498 6.491876 6.137539 6.787167 22 C 9.211331 7.410076 7.553927 7.334016 7.902615 23 C 9.214797 7.603503 7.587679 7.528124 7.942646 24 C 8.347763 6.779810 6.569727 6.589219 6.879346 25 C 7.383656 5.594630 5.322178 5.229844 5.568245 26 C 3.218338 2.512407 1.526217 2.538096 3.003532 27 C 3.605589 3.567733 2.533144 3.629265 3.682350 28 C 4.237298 4.702507 3.806441 4.778973 4.685026 29 C 4.539723 5.064353 4.351014 5.133806 5.126202 30 C 4.232735 4.383404 3.849070 4.427625 4.658896 31 C 3.575784 3.107891 2.562997 3.125089 3.625090 32 H 3.131872 4.461635 5.200921 6.636303 7.615654 33 H 1.080477 2.854958 3.538777 4.813060 5.838164 34 H 4.374218 2.655154 1.924543 2.488232 3.076053 35 H 4.872971 2.750109 2.166484 1.092115 2.154507 36 H 8.144659 5.732868 5.869261 4.953818 5.683915 37 H 8.578701 6.487774 6.781079 6.303461 7.067113 38 H 10.038966 8.262362 8.510294 8.263400 8.883024 39 H 8.601359 7.243086 6.914465 7.064483 7.216432 40 H 6.851274 5.129200 4.619298 4.608405 4.789574 41 H 3.912433 3.807799 2.725391 3.871175 3.833188 42 H 5.363215 6.108930 5.433868 6.185463 6.094073 43 H 4.887648 5.066482 4.698354 5.102196 5.371929 44 H 2.733834 1.090371 2.190336 2.808000 4.226908 45 H 3.309064 1.090316 2.180517 2.761840 4.198602 46 H 6.023214 4.220468 2.781742 2.169498 1.092031 47 H 6.795361 4.715417 3.510910 2.171546 1.092350 48 H 5.800484 4.242392 2.824843 2.173979 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431316 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734912 6.613674 5.702213 0.000000 20 C 3.596572 2.537513 1.474679 4.227615 0.000000 21 C 4.716934 3.034787 2.503548 3.719592 1.400245 22 C 5.972916 4.411638 3.775464 2.453552 2.420878 23 C 6.316451 5.202726 4.266777 1.435443 2.792172 24 C 5.538480 4.939338 3.764797 2.453807 2.421005 25 C 4.155865 3.756625 2.486850 3.720128 1.399857 26 C 3.866639 6.243141 5.748637 10.259115 6.749720 27 C 4.882233 7.240981 6.555128 10.498759 7.364317 28 C 6.137907 8.534835 7.909163 11.834637 8.745841 29 C 6.585735 8.991405 8.551433 12.880096 9.539438 30 C 5.874170 8.214077 7.955374 12.694341 9.080014 31 C 4.527762 6.848251 6.598239 11.451559 7.747398 32 H 6.811818 8.020839 7.118474 8.895287 7.198247 33 H 5.697807 7.609165 7.193378 11.234728 8.049611 34 H 2.453231 4.195548 3.175777 7.072216 3.772567 35 H 2.120047 4.267283 4.329109 9.790090 5.699088 36 H 3.489721 1.079778 2.208768 6.611383 2.940051 37 H 4.822883 2.753581 2.729219 4.584752 2.161129 38 H 6.859528 5.077152 4.648624 2.675349 3.403678 39 H 6.179928 5.875678 4.633382 2.675758 3.403976 40 H 3.778639 4.023001 2.686495 4.593627 2.150926 41 H 4.904163 7.143614 6.283708 9.740891 6.905841 42 H 7.650927 10.059215 9.629278 13.898765 10.611343 43 H 6.517751 8.773110 8.654865 13.586051 9.854578 44 H 3.356428 5.095786 4.951326 9.788064 6.059555 45 H 2.579359 3.930767 3.508940 8.030038 4.423311 46 H 2.771820 4.805864 4.202486 8.590655 5.102968 47 H 2.697442 4.501069 4.416737 9.468520 5.611717 48 H 3.440355 5.716487 5.412538 10.249807 6.538555 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386121 0.000000 26 C 8.005986 9.042594 8.998324 7.905053 6.702843 27 C 8.679126 9.581441 9.338052 8.132284 7.057069 28 C 10.062324 10.964749 10.698587 9.472680 8.421870 29 C 10.818454 11.820564 11.681279 10.510839 9.378533 30 C 10.293841 11.396489 11.419790 10.343452 9.121531 31 C 8.937334 10.064412 10.147881 9.122170 7.867850 32 H 7.956401 8.389977 8.114259 7.365465 6.877233 33 H 9.046765 10.005073 10.067376 9.182605 8.135195 34 H 5.091926 5.978560 5.818520 4.709440 3.527085 35 H 6.793369 8.061467 8.385743 7.534713 6.162461 36 H 2.942635 4.261974 5.272386 5.281469 4.281275 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083863 2.157564 3.408462 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147641 40 H 3.395675 3.872704 3.390759 2.142451 1.083569 41 H 8.239340 9.026727 8.651400 7.392889 6.419511 42 H 11.896459 12.887426 12.720139 11.530056 10.419674 43 H 11.021399 12.176219 12.282879 11.252883 9.998224 44 H 6.996860 8.149208 8.469588 7.717676 6.493511 45 H 5.341618 6.429102 6.724704 6.024338 4.851565 46 H 6.461707 7.448863 7.319252 6.159579 4.928091 47 H 6.817048 7.974621 8.117513 7.145020 5.828651 48 H 7.844170 8.946321 8.938184 7.824794 6.542703 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385309 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443014 2.785970 2.380742 1.390394 0.000000 31 C 1.394881 2.378963 2.720508 2.394061 1.384309 32 H 5.560180 5.493271 6.270938 7.038419 7.091793 33 H 3.049591 3.542968 3.917779 3.899561 3.446070 34 H 3.196780 3.609132 4.993477 5.876979 5.634948 35 H 2.758421 4.040125 4.998662 5.055702 4.099471 36 H 7.296789 8.316171 9.604991 10.031191 9.209382 37 H 8.304608 9.118455 10.487269 11.129015 10.480074 38 H 10.013908 10.597567 11.981752 12.807435 12.337639 39 H 8.132153 8.174957 9.462310 10.593276 10.567508 40 H 5.898438 6.137872 7.480944 8.486510 8.320527 41 H 2.146028 1.081634 2.146000 3.402901 3.867497 42 H 3.908179 3.404865 2.147681 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752547 3.992746 4.928281 4.987527 4.058879 45 H 3.461352 4.469155 5.690070 6.121618 5.430935 46 H 3.332395 3.678437 4.770702 5.476157 5.248322 47 H 4.010196 4.743022 5.666767 5.989982 5.425552 48 H 2.668761 3.205887 3.956698 4.270962 3.875649 31 32 33 34 35 31 C 0.000000 32 H 6.400373 0.000000 33 H 2.984047 4.162692 0.000000 34 H 4.434792 5.024621 4.939254 0.000000 35 H 2.823828 7.125650 4.718251 3.491063 0.000000 36 H 7.845906 8.834873 8.538031 5.235768 5.212360 37 H 9.101412 8.414140 9.218450 5.622391 6.806242 38 H 10.990928 9.136408 10.836821 6.999274 8.928239 39 H 9.422686 7.413390 9.462743 4.996053 8.072224 40 H 7.124855 6.524379 7.562954 2.752550 5.623874 41 H 3.367017 5.155029 4.125778 3.169518 4.522621 42 H 3.386795 7.796923 4.661562 6.930389 6.062992 43 H 2.135598 7.884381 3.962123 6.556521 4.572167 44 H 2.821547 5.160972 2.696435 3.633612 2.562779 45 H 4.113805 4.605203 3.796807 2.539769 3.070240 46 H 4.258957 7.389620 6.179911 2.648062 3.061399 47 H 4.432705 8.586354 6.758283 3.889290 2.512524 48 H 3.076787 7.833444 5.640731 3.743050 2.474029 36 37 38 39 40 36 H 0.000000 37 H 2.336627 0.000000 38 H 4.726916 2.457403 0.000000 39 H 6.291829 4.957326 4.303442 0.000000 40 H 4.747450 4.298084 4.956549 2.472128 0.000000 41 H 8.219350 8.790178 10.065165 7.333071 5.455610 42 H 11.095118 12.212085 13.878802 11.571730 9.507949 43 H 9.719365 11.123932 13.085600 11.529336 9.238745 44 H 5.985890 7.000204 8.945398 8.242383 6.075966 45 H 4.836296 5.447250 7.241105 6.598923 4.561273 46 H 5.816724 6.899190 8.475811 6.380835 4.040736 47 H 5.393035 7.007466 8.908455 7.556034 5.157830 48 H 6.714303 8.125865 9.936825 8.085843 5.700276 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518510 0.000000 44 H 4.475550 5.984472 4.538683 0.000000 45 H 4.538517 7.176783 6.087471 1.771965 0.000000 46 H 3.518055 6.436040 6.082754 4.762087 4.411238 47 H 4.911901 6.909443 6.005980 4.907006 4.852959 48 H 3.563897 5.172203 4.573847 4.424167 4.756207 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319161 0.0729737 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4773570929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4349010514 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000032 0.000000 -0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2708 2643. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000043 0.000001458 0.000001243 2 9 0.000000199 0.000001784 0.000001507 3 9 -0.000002068 -0.000000368 -0.000000382 4 8 -0.000001046 -0.000000308 -0.000000363 5 7 0.000000496 -0.000001532 -0.000000167 6 7 0.000001347 -0.000000568 -0.000000438 7 7 0.000001924 -0.000002165 -0.000000503 8 7 -0.000000189 -0.000000117 -0.000000254 9 7 -0.000000134 -0.000003171 -0.000001882 10 6 0.000002586 -0.000001617 -0.000000438 11 6 0.000002003 0.000000303 -0.000000152 12 6 0.000001779 0.000000739 0.000000626 13 6 0.000000498 -0.000000210 0.000000280 14 6 -0.000000551 0.000001458 0.000000549 15 6 -0.000001772 0.000001143 0.000000400 16 6 -0.000000285 0.000001321 0.000000693 17 6 0.000000497 0.000001644 0.000001397 18 6 -0.000000347 0.000000330 0.000000391 19 6 -0.000000105 -0.000002464 -0.000001727 20 6 -0.000000168 -0.000000486 -0.000000473 21 6 0.000000542 -0.000000185 -0.000000021 22 6 0.000000195 -0.000001178 -0.000000592 23 6 0.000000276 -0.000001810 -0.000001094 24 6 -0.000000583 -0.000001549 -0.000001142 25 6 -0.000000902 -0.000001074 -0.000000797 26 6 -0.000000183 0.000000993 0.000000259 27 6 -0.000000970 0.000000001 -0.000000119 28 6 -0.000000372 -0.000000086 -0.000001033 29 6 -0.000000946 0.000000677 0.000000595 30 6 -0.000000413 0.000001359 0.000000816 31 6 0.000000216 0.000001628 0.000000390 32 1 0.000002260 -0.000002461 -0.000000887 33 1 0.000001560 -0.000000092 0.000000393 34 1 -0.000000049 -0.000000426 -0.000000114 35 1 -0.000000241 0.000001808 0.000001025 36 1 0.000000400 0.000001505 0.000001080 37 1 0.000000869 0.000000139 0.000000188 38 1 0.000000923 -0.000001165 -0.000000539 39 1 -0.000001006 -0.000002159 -0.000001584 40 1 -0.000000983 -0.000000787 -0.000000936 41 1 -0.000001108 -0.000000595 -0.000000561 42 1 -0.000000881 0.000000784 0.000000226 43 1 -0.000000070 0.000001875 0.000001227 44 1 0.000001425 0.000000886 0.000000919 45 1 0.000001112 0.000000231 0.000000481 46 1 -0.000001928 0.000000863 0.000000059 47 1 -0.000001962 0.000002006 0.000000824 48 1 -0.000001888 0.000001642 0.000000632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003171 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001103 RMS 0.000000188 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 DE= -6.37D-11 DEPred=-1.48D-10 R= 4.30D-01 Trust test= 4.30D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00170 0.00290 0.00400 0.00496 0.00798 Eigenvalues --- 0.00826 0.00909 0.01038 0.01458 0.01570 Eigenvalues --- 0.01780 0.01844 0.01870 0.01976 0.02036 Eigenvalues --- 0.02107 0.02149 0.02159 0.02185 0.02197 Eigenvalues --- 0.02220 0.02233 0.02240 0.02247 0.02267 Eigenvalues --- 0.02311 0.02344 0.02406 0.02440 0.02517 Eigenvalues --- 0.02630 0.03409 0.04049 0.04350 0.04687 Eigenvalues --- 0.05000 0.05227 0.05427 0.05458 0.05599 Eigenvalues --- 0.05647 0.06099 0.06659 0.07342 0.07751 Eigenvalues --- 0.08272 0.08413 0.08675 0.09263 0.11982 Eigenvalues --- 0.13884 0.14399 0.14723 0.15100 0.15370 Eigenvalues --- 0.15850 0.15922 0.15965 0.15998 0.16006 Eigenvalues --- 0.16011 0.16094 0.16193 0.17720 0.18270 Eigenvalues --- 0.18715 0.19221 0.19420 0.20091 0.21622 Eigenvalues --- 0.21947 0.22410 0.22748 0.22890 0.23555 Eigenvalues --- 0.24049 0.24474 0.24634 0.24864 0.25057 Eigenvalues --- 0.25282 0.25704 0.25951 0.26624 0.27519 Eigenvalues --- 0.28012 0.28817 0.29383 0.30368 0.30794 Eigenvalues --- 0.32728 0.33636 0.33941 0.34007 0.34459 Eigenvalues --- 0.34598 0.34802 0.35021 0.35236 0.35359 Eigenvalues --- 0.35488 0.35514 0.35549 0.35588 0.35607 Eigenvalues --- 0.35920 0.36106 0.36254 0.36577 0.37002 Eigenvalues --- 0.38169 0.39996 0.40662 0.41054 0.42739 Eigenvalues --- 0.42859 0.43346 0.43703 0.45758 0.45805 Eigenvalues --- 0.46419 0.46656 0.47278 0.47647 0.48073 Eigenvalues --- 0.48380 0.49320 0.49968 0.51242 0.52422 Eigenvalues --- 0.52607 0.53217 0.54943 0.55747 0.59882 Eigenvalues --- 0.63412 0.67682 1.27457 En-DIIS/RFO-DIIS IScMMF= 0 using points: 73 72 71 70 69 RFO step: Lambda=-2.88831577D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.15691 0.05622 0.37787 0.28352 0.12548 Iteration 1 RMS(Cart)= 0.00001900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 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-3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.440355D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927626 6.677155 2 9 0 -2.007173 10.812297 2.835682 3 9 0 2.411847 9.469677 -0.000266 4 8 0 1.072984 8.393445 4.471021 5 7 0 1.117291 11.169556 5.084519 6 7 0 2.151598 10.906397 5.915072 7 7 0 2.699962 12.550471 4.462610 8 7 0 -0.511363 7.358183 6.486191 9 7 0 3.789774 4.282009 11.978693 10 6 0 3.071513 11.759027 5.503592 11 6 0 1.464400 12.145035 4.227314 12 6 0 -0.104900 10.396101 5.145256 13 6 0 -0.064506 9.169007 4.193340 14 6 0 -1.365190 8.319381 4.372088 15 6 0 -1.373694 7.104170 3.433473 16 6 0 -1.499355 7.859256 5.800290 17 6 0 -2.209254 7.235654 8.040484 18 6 0 -0.890929 7.007125 7.765298 19 6 0 2.997862 4.744365 11.268506 20 6 0 0.109709 6.429044 8.681389 21 6 0 -0.108376 6.398548 10.064211 22 6 0 0.832841 5.843729 10.916370 23 6 0 2.017536 5.316286 10.389663 24 6 0 2.251311 5.349026 9.010582 25 6 0 1.300635 5.902674 8.167359 26 6 0 0.062358 9.652419 2.751273 27 6 0 1.187875 9.325565 1.997013 28 6 0 1.313102 9.799840 0.701457 29 6 0 0.352732 10.600418 0.105762 30 6 0 -0.775800 10.932662 0.846860 31 6 0 -0.899413 10.457770 2.141273 32 1 0 4.042498 11.816309 5.974879 33 1 0 0.795143 12.524392 3.468622 34 1 0 0.904892 7.946712 5.320344 35 1 0 -2.219817 8.956941 4.135771 36 1 0 -2.757766 7.022030 8.945702 37 1 0 -1.011556 6.825685 10.485805 38 1 0 0.658260 5.825589 11.985926 39 1 0 3.170044 4.940540 8.605509 40 1 0 1.475465 5.924343 7.098207 41 1 0 1.961232 8.705584 2.429998 42 1 0 0.485209 10.953997 -0.909457 43 1 0 -1.559165 11.555924 0.432601 44 1 0 -0.946182 11.045176 4.900601 45 1 0 -0.210380 10.061372 6.177544 46 1 0 -0.494464 6.482331 3.614589 47 1 0 -2.270254 6.502742 3.599889 48 1 0 -1.364998 7.426578 2.389899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904070 0.000000 3 F 8.727953 5.419683 0.000000 4 O 4.649240 4.244119 4.789909 0.000000 5 N 5.471771 3.866158 5.515478 2.843437 0.000000 6 N 5.993306 5.175603 6.092874 3.092510 1.352354 7 N 7.660522 5.274966 5.430614 4.464079 2.190558 8 N 2.553187 5.243527 7.421434 2.764568 4.375359 9 N 9.348877 12.642939 13.126539 8.980534 10.104954 10 C 7.268700 5.814386 5.997394 4.048143 2.083766 11 C 6.607253 3.970472 5.091918 3.779818 1.344189 12 C 4.096417 3.020925 5.802471 2.419222 1.447644 13 C 4.035574 2.884023 4.879452 1.404453 2.488582 14 C 2.848903 2.997885 5.891236 2.441303 3.846266 15 C 3.717713 3.809049 5.631741 2.953805 5.045624 16 C 1.733276 4.215120 7.178956 2.944358 4.279866 17 C 1.718020 6.318479 9.539344 4.985442 5.939631 18 C 2.539618 6.326646 8.790703 4.078124 5.342785 19 C 8.191635 11.531812 12.233446 7.951525 9.113798 20 C 3.986087 7.606996 9.482427 4.744889 6.035325 21 C 4.704328 8.679760 10.820214 6.054667 7.004434 22 C 6.078641 9.902014 11.610930 6.935507 7.902900 23 C 6.760642 10.171875 11.196283 6.737315 7.950834 24 C 6.292520 9.279623 9.909637 5.591472 7.111859 25 C 4.975499 7.966980 8.981559 4.463036 6.105536 26 C 5.265175 2.373900 3.622769 2.358795 2.976345 27 C 6.429374 3.622440 2.346912 2.646274 3.596941 28 C 7.599725 4.074827 1.344865 4.030535 4.596270 29 C 7.843487 3.614763 2.351546 4.944186 5.069171 30 C 6.923736 2.342260 3.608190 4.795848 4.647329 31 C 5.599870 1.354631 4.065336 3.685038 3.638191 32 H 8.069193 6.889202 6.623296 4.774474 3.125358 33 H 6.765665 3.344377 4.896754 4.259897 2.133187 34 H 4.127237 4.781762 5.735785 0.974256 3.238433 35 H 2.848821 2.275477 6.230731 3.357448 4.114861 36 H 2.453914 7.229236 10.618202 6.047991 6.864894 37 H 4.432360 8.683819 11.343195 6.555975 7.250869 38 H 6.777358 10.756336 12.650029 7.952338 8.740601 39 H 7.114992 9.724814 9.754348 5.780502 7.443910 40 H 4.914949 7.361385 7.989651 3.627750 5.629875 41 H 6.571681 4.511214 2.587098 2.247707 3.718854 42 H 8.877661 4.500902 2.596492 5.987608 6.031065 43 H 7.363057 2.555091 4.506521 5.765267 5.380803 44 H 4.130898 2.333200 6.146303 3.360542 2.075383 45 H 3.541879 3.867867 6.737322 2.709470 2.045846 46 H 4.208369 4.652267 5.517070 2.615860 5.169964 47 H 3.467287 4.384688 6.609529 3.938383 5.954724 48 H 4.613208 3.474796 4.914437 3.348082 5.237615 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472959 6.431745 0.000000 9 N 9.128726 11.227050 7.624316 0.000000 10 C 1.320052 1.359440 5.759334 9.917087 0.000000 11 C 2.203405 1.321498 5.649789 11.283546 2.088229 12 C 2.438197 3.602023 3.345485 9.962252 3.474992 13 C 3.300606 4.375967 2.955662 9.967444 4.273123 14 C 4.630469 5.868200 2.474339 10.036656 5.726761 15 C 5.748299 6.878662 3.182331 10.375296 6.761135 16 C 4.756858 6.436704 1.302944 8.885057 6.015736 17 C 6.083483 8.071485 2.305141 7.760273 7.401569 18 C 5.280590 7.384506 1.379647 6.862065 6.587627 19 C 8.206464 10.360707 6.482070 1.159855 9.079930 20 C 5.645220 7.872698 2.463316 5.387471 6.876001 21 C 6.530202 8.781278 3.726328 4.831206 7.723061 22 C 7.237590 9.493027 4.871031 3.508696 8.324696 23 C 7.161653 9.377051 5.079543 2.595298 8.154352 24 C 6.362114 8.529135 4.247543 3.509284 7.352538 25 C 5.552854 7.737990 2.868478 4.832042 6.672971 26 C 3.993370 4.276019 4.420666 11.308413 4.589997 27 C 4.333472 4.331928 5.187555 11.482216 4.665397 28 C 5.395306 4.861649 6.538617 12.796734 5.476397 29 C 6.089140 5.319241 7.208927 13.881716 6.153919 30 C 5.852958 5.269903 6.681982 13.747485 6.096708 31 C 4.873550 4.766918 5.351293 12.526105 5.363461 32 H 2.099290 2.151360 6.393276 9.637185 1.080835 33 H 3.231563 2.148727 6.123921 12.219902 3.147816 34 H 3.266146 5.015235 1.926485 8.129342 4.388801 35 H 5.106424 6.101190 3.316522 10.930764 6.141726 36 H 6.955205 8.969313 3.347913 7.718616 8.262430 37 H 6.895604 9.100957 4.065791 5.634871 8.113678 38 H 8.056050 10.295284 5.827860 3.491285 9.113184 39 H 6.623227 8.677306 4.887664 3.492291 7.491552 40 H 5.165058 7.235423 2.525459 5.645567 6.255694 41 H 4.126203 4.411393 4.937805 10.681252 4.472495 42 H 7.025191 6.026024 8.283638 14.884219 6.961626 43 H 6.652002 5.947290 7.440758 14.657190 6.870180 44 H 3.262614 3.968893 4.036965 10.875159 4.124930 45 H 2.522280 4.196034 2.737350 9.113484 3.755937 46 H 5.645018 6.909835 3.002249 9.651649 6.642894 47 H 6.656201 7.875428 3.486577 10.576386 7.732211 48 H 6.074736 6.861072 4.184851 11.331591 6.938863 11 12 13 14 15 11 C 0.000000 12 C 2.522715 0.000000 13 C 3.345960 1.553556 0.000000 14 C 4.760584 2.549291 1.563839 0.000000 15 C 5.839116 3.921333 2.560259 1.535516 0.000000 16 C 5.442977 2.968023 2.521216 1.506478 2.487523 17 C 7.220666 4.774838 4.810230 3.917146 4.684015 18 C 6.668060 4.355183 4.256242 3.668898 4.359723 19 C 10.329560 8.891763 8.888956 8.909407 9.277226 20 C 7.372010 5.318631 5.261211 4.931407 5.495171 21 C 8.340569 6.338498 6.491879 6.137543 6.787165 22 C 9.211341 7.410075 7.553930 7.334018 7.902611 23 C 9.214788 7.603490 7.587673 7.528122 7.942641 24 C 8.347731 6.779782 6.569710 6.589212 6.879341 25 C 7.383621 5.594598 5.322159 5.229835 5.568241 26 C 3.218315 2.512408 1.526217 2.538095 3.003534 27 C 3.605568 3.567738 2.533145 3.629260 3.682343 28 C 4.237275 4.702511 3.806442 4.778969 4.685021 29 C 4.539696 5.064353 4.351013 5.133802 5.126203 30 C 4.232707 4.383402 3.849070 4.427623 4.658905 31 C 3.575757 3.107887 2.562997 3.125090 3.625100 32 H 3.131874 4.461634 5.200920 6.636304 7.615650 33 H 1.080477 2.854961 3.538760 4.813045 5.838141 34 H 4.374206 2.655154 1.924546 2.488241 3.076055 35 H 4.872964 2.750112 2.166484 1.092115 2.154508 36 H 8.144633 5.732839 5.869251 4.953820 5.683931 37 H 8.578727 6.487786 6.781090 6.303469 7.067113 38 H 10.038990 8.262370 8.510302 8.263406 8.883021 39 H 8.601312 7.243049 6.914441 7.064472 7.216426 40 H 6.851216 5.129152 4.619266 4.608390 4.789570 41 H 3.912417 3.807804 2.725390 3.871169 3.833174 42 H 5.363189 6.108930 5.433867 6.185459 6.094074 43 H 4.887621 5.066477 4.698354 5.102195 5.371940 44 H 2.733845 1.090371 2.190337 2.807997 4.226909 45 H 3.309069 1.090316 2.180519 2.761846 4.198604 46 H 6.023188 4.220462 2.781734 2.169498 1.092031 47 H 6.795349 4.715417 3.510908 2.171546 1.092350 48 H 5.800467 4.242393 2.824843 2.173976 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734913 6.613675 5.702214 0.000000 20 C 3.596571 2.537513 1.474679 4.227616 0.000000 21 C 4.716938 3.034782 2.503548 3.719592 1.400245 22 C 5.972919 4.411635 3.775465 2.453551 2.420879 23 C 6.316451 5.202727 4.266778 1.435443 2.792173 24 C 5.538476 4.939341 3.764797 2.453808 2.421005 25 C 4.155860 3.756628 2.486849 3.720130 1.399856 26 C 3.866638 6.243135 5.748633 10.259114 6.749716 27 C 4.882232 7.240978 6.555128 10.498763 7.364317 28 C 6.137906 8.534832 7.909163 11.834643 8.745842 29 C 6.585731 8.991397 8.551429 12.880098 9.539434 30 C 5.874166 8.214066 7.955368 12.694339 9.080008 31 C 4.527760 6.848240 6.598232 11.451555 7.747391 32 H 6.811819 8.020818 7.118466 8.895288 7.198239 33 H 5.697797 7.609144 7.193365 11.234722 8.049598 34 H 2.453243 4.195553 3.175783 7.072211 3.772566 35 H 2.120048 4.267285 4.329110 9.790090 5.699088 36 H 3.489722 1.079778 2.208768 6.611386 2.940053 37 H 4.822890 2.753571 2.729218 4.584751 2.161128 38 H 6.859533 5.077149 4.648626 2.675346 3.403679 39 H 6.179923 5.875683 4.633382 2.675758 3.403976 40 H 3.778628 4.023006 2.686493 4.593629 2.150925 41 H 4.904162 7.143612 6.283710 9.740897 6.905843 42 H 7.650923 10.059207 9.629275 13.898767 10.611340 43 H 6.517746 8.773097 8.654857 13.586046 9.854570 44 H 3.356416 5.095750 4.951303 9.788049 6.059533 45 H 2.579359 3.930741 3.508922 8.030023 4.423291 46 H 2.771825 4.805886 4.202496 8.590652 5.102972 47 H 2.697439 4.501085 4.416737 9.468506 5.611711 48 H 3.440353 5.716496 5.412540 10.249803 6.538554 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789221 2.426689 1.399138 0.000000 25 C 2.414384 2.789152 2.407578 1.386122 0.000000 26 C 8.005991 9.042598 8.998320 7.905040 6.702829 27 C 8.679135 9.581450 9.338053 8.132276 7.057059 28 C 10.062333 10.964759 10.698590 9.472673 8.421862 29 C 10.818458 11.820569 11.681277 10.510829 9.378522 30 C 10.293842 11.396491 11.419785 10.343439 9.121517 31 C 8.937335 10.064413 10.147875 9.122155 7.867835 32 H 7.956414 8.389991 8.114252 7.365433 6.877199 33 H 9.046773 10.005081 10.067365 9.182572 8.135159 34 H 5.091934 5.978565 5.818514 4.709424 3.527067 35 H 6.793376 8.061473 8.385743 7.534707 6.162453 36 H 2.942628 4.261970 5.272390 5.281477 4.281284 37 H 1.084399 2.133407 3.385694 3.873384 3.401965 38 H 2.146859 1.083862 2.157563 3.408460 3.872989 39 H 3.873195 3.408570 2.157004 1.083981 2.147642 40 H 3.395673 3.872704 3.390760 2.142452 1.083568 41 H 8.239350 9.026738 8.651403 7.392882 6.419502 42 H 11.896463 12.887431 12.720139 11.530047 10.419663 43 H 11.021398 12.176218 12.282872 11.252869 9.998209 44 H 6.996851 8.149200 8.469569 7.717644 6.493475 45 H 5.341616 6.429098 6.724685 6.024303 4.851526 46 H 6.461710 7.448863 7.319250 6.159577 4.928093 47 H 6.817039 7.974609 8.117502 7.145012 5.828645 48 H 7.844170 8.946319 8.938181 7.824791 6.542700 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428897 1.384950 0.000000 30 C 2.443014 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394060 1.384308 32 H 5.560177 5.493277 6.270943 7.038415 7.091784 33 H 3.049556 3.542932 3.917738 3.899517 3.446027 34 H 3.196784 3.609134 4.993480 5.876981 5.634952 35 H 2.758415 4.040116 4.998651 5.055690 4.099463 36 H 7.296780 8.316167 9.604987 10.031181 9.209368 37 H 8.304620 9.118470 10.487283 11.129025 10.480081 38 H 10.013918 10.597581 11.981767 12.807445 12.337646 39 H 8.132133 8.174941 9.462297 10.593260 10.567490 40 H 5.898412 6.137851 7.480926 8.486489 8.320504 41 H 2.146027 1.081635 2.146002 3.402902 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162232 43 H 3.410118 3.868864 3.377281 2.162213 1.083387 44 H 2.752551 3.992754 4.928290 4.987532 4.058880 45 H 3.461353 4.469158 5.690073 6.121618 5.430934 46 H 3.332390 3.678424 4.770692 5.476153 5.248325 47 H 4.010198 4.743016 5.666763 5.989986 5.425565 48 H 2.668764 3.205880 3.956694 4.270964 3.875661 31 32 33 34 35 31 C 0.000000 32 H 6.400363 0.000000 33 H 2.984008 4.162694 0.000000 34 H 4.434796 5.024616 4.939238 0.000000 35 H 2.823823 7.125650 4.718239 3.491072 0.000000 36 H 7.845892 8.834845 8.538007 5.235773 5.212360 37 H 9.101419 8.414170 9.218476 5.622407 6.806253 38 H 10.990934 9.136437 10.836843 6.999284 8.928249 39 H 9.422667 7.413339 9.462694 4.996028 8.072214 40 H 7.124830 6.524323 7.562895 2.752513 5.623859 41 H 3.367017 5.155041 4.125748 3.169517 4.522611 42 H 3.386795 7.796920 4.661520 6.930391 6.062980 43 H 2.135597 7.884368 3.962085 6.556525 4.572160 44 H 2.821546 5.160973 2.696453 3.633612 2.562780 45 H 4.113804 4.605197 3.796815 2.539766 3.070252 46 H 4.258962 7.389608 6.179878 2.648058 3.061399 47 H 4.432720 8.586350 6.758266 3.889288 2.512529 48 H 3.076801 7.833442 5.640705 3.743053 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726910 2.457405 0.000000 39 H 6.291841 4.957324 4.303439 0.000000 40 H 4.747463 4.298082 4.956548 2.472129 0.000000 41 H 8.219348 8.790194 10.065181 7.333057 5.455589 42 H 11.095108 12.212095 13.878812 11.571715 9.507929 43 H 9.719348 11.123936 13.085604 11.529317 9.238722 44 H 5.985848 7.000206 8.945398 8.242344 6.075918 45 H 4.836266 5.447262 7.241111 6.598878 4.561217 46 H 5.816749 6.899194 8.475811 6.380832 4.040739 47 H 5.393055 7.007457 8.908443 7.556027 5.157828 48 H 6.714314 8.125866 9.936824 8.085839 5.700273 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475558 5.984477 4.538682 0.000000 45 H 4.538519 7.176783 6.087469 1.771965 0.000000 46 H 3.518033 6.436036 6.082761 4.762082 4.411233 47 H 4.911886 6.909447 6.005998 4.907007 4.852961 48 H 3.563884 5.172205 4.573862 4.424170 4.756210 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319169 0.0729737 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4789801715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4365240288 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000037 0.000000 0.000004 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3642 3468. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3667 3479. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000106 0.000001980 0.000001504 2 9 0.000000375 0.000001878 0.000001020 3 9 -0.000001403 -0.000000478 -0.000000820 4 8 -0.000000624 -0.000000409 0.000000122 5 7 0.000001358 -0.000000356 0.000000738 6 7 0.000002097 -0.000001595 -0.000000740 7 7 0.000002598 -0.000000913 0.000000038 8 7 -0.000000480 0.000000925 -0.000000442 9 7 -0.000000247 -0.000002900 -0.000002225 10 6 0.000001607 -0.000001793 -0.000000716 11 6 0.000001902 -0.000000970 -0.000000127 12 6 0.000001497 -0.000000040 0.000000332 13 6 -0.000000016 0.000000745 0.000000568 14 6 -0.000000581 0.000000838 0.000001212 15 6 -0.000001482 0.000001241 0.000000496 16 6 0.000000526 0.000000984 0.000000932 17 6 -0.000000142 0.000001052 0.000000629 18 6 -0.000000139 0.000000377 0.000000213 19 6 0.000000252 -0.000002784 -0.000001218 20 6 -0.000000185 -0.000000353 0.000000157 21 6 0.000000658 -0.000000479 0.000000175 22 6 -0.000000082 -0.000000791 -0.000000707 23 6 -0.000000125 -0.000001742 -0.000001104 24 6 -0.000000759 -0.000001526 -0.000002035 25 6 0.000000087 -0.000001491 -0.000000654 26 6 -0.000000174 0.000000736 0.000000384 27 6 -0.000000781 -0.000000010 -0.000000070 28 6 -0.000001211 -0.000000169 -0.000000015 29 6 -0.000000949 0.000000892 0.000000258 30 6 -0.000000323 0.000001379 0.000000526 31 6 0.000000139 0.000000916 0.000001229 32 1 0.000002117 -0.000002389 -0.000001049 33 1 0.000001414 0.000000140 0.000000038 34 1 -0.000000667 0.000000006 -0.000000808 35 1 -0.000000281 0.000001680 0.000001064 36 1 0.000000363 0.000001437 0.000001135 37 1 0.000000827 0.000000291 0.000000468 38 1 0.000000698 -0.000000996 -0.000000403 39 1 -0.000000939 -0.000002341 -0.000001816 40 1 -0.000000874 -0.000001009 -0.000000857 41 1 -0.000001210 -0.000000459 -0.000000786 42 1 -0.000000988 0.000000850 0.000000195 43 1 -0.000000120 0.000001980 0.000001098 44 1 0.000001242 0.000001011 0.000000742 45 1 0.000001220 0.000000283 0.000000299 46 1 -0.000002357 0.000001012 0.000000059 47 1 -0.000002021 0.000001907 0.000000732 48 1 -0.000001923 0.000001454 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002900 RMS 0.000001109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000669 RMS 0.000000176 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 DE= -2.82D-11 DEPred=-8.44D-11 R= 3.34D-01 Trust test= 3.34D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00020 0.00279 0.00441 0.00487 0.00835 Eigenvalues --- 0.00959 0.00988 0.01267 0.01304 0.01672 Eigenvalues --- 0.01687 0.01843 0.01871 0.01948 0.02061 Eigenvalues --- 0.02109 0.02151 0.02163 0.02183 0.02201 Eigenvalues --- 0.02205 0.02232 0.02241 0.02244 0.02266 Eigenvalues --- 0.02327 0.02341 0.02408 0.02463 0.02652 Eigenvalues --- 0.02789 0.03189 0.03868 0.04306 0.04511 Eigenvalues --- 0.04981 0.05062 0.05185 0.05533 0.05604 Eigenvalues --- 0.05789 0.06303 0.06487 0.07411 0.08222 Eigenvalues --- 0.08333 0.08596 0.09003 0.09453 0.12229 Eigenvalues --- 0.13437 0.14585 0.14954 0.15110 0.15481 Eigenvalues --- 0.15626 0.15928 0.15964 0.15981 0.15999 Eigenvalues --- 0.16022 0.16110 0.16163 0.17045 0.18353 Eigenvalues --- 0.18473 0.19388 0.20109 0.20598 0.21866 Eigenvalues --- 0.22027 0.22453 0.22719 0.22984 0.23563 Eigenvalues --- 0.24040 0.24393 0.24497 0.24896 0.25021 Eigenvalues --- 0.25419 0.25710 0.26025 0.26655 0.27588 Eigenvalues --- 0.28078 0.29033 0.29183 0.29565 0.30058 Eigenvalues --- 0.31089 0.33374 0.34086 0.34330 0.34597 Eigenvalues --- 0.34772 0.34846 0.35000 0.35305 0.35439 Eigenvalues --- 0.35499 0.35523 0.35561 0.35603 0.35709 Eigenvalues --- 0.35819 0.35997 0.36517 0.36752 0.37723 Eigenvalues --- 0.38404 0.39571 0.40687 0.41230 0.42765 Eigenvalues --- 0.43044 0.43652 0.44836 0.45830 0.46079 Eigenvalues --- 0.46350 0.47251 0.47412 0.48053 0.48357 Eigenvalues --- 0.48823 0.49523 0.50475 0.52183 0.52695 Eigenvalues --- 0.52949 0.53706 0.55870 0.55978 0.60230 Eigenvalues --- 0.64397 0.70786 1.28287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 74 73 72 71 70 RFO step: Lambda=-1.80354562D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.19322 0.15486 0.14904 0.44935 0.05354 Iteration 1 RMS(Cart)= 0.00003248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54142 R5 2.65403 0.00000 0.00000 -0.00001 -0.00001 2.65402 R6 1.84108 0.00000 0.00000 0.00000 -0.00001 1.84107 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 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0.00000 0.00001 0.00000 3.10870 D107 -3.13280 0.00000 0.00000 0.00000 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 -0.00001 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.179338D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992888 7.927680 6.677175 2 9 0 -2.007184 10.812291 2.835661 3 9 0 2.411877 9.469693 -0.000233 4 8 0 1.072978 8.393448 4.471015 5 7 0 1.117273 11.169565 5.084510 6 7 0 2.151596 10.906412 5.915043 7 7 0 2.699917 12.550505 4.462587 8 7 0 -0.511366 7.358170 6.486191 9 7 0 3.789769 4.281983 11.978679 10 6 0 3.071491 11.759062 5.503562 11 6 0 1.464361 12.145046 4.227299 12 6 0 -0.104908 10.396096 5.145267 13 6 0 -0.064512 9.169009 4.193344 14 6 0 -1.365190 8.319370 4.372091 15 6 0 -1.373672 7.104150 3.433486 16 6 0 -1.499353 7.859262 5.800296 17 6 0 -2.209246 7.235697 8.040500 18 6 0 -0.890929 7.007131 7.765301 19 6 0 2.997857 4.744333 11.268489 20 6 0 0.109705 6.429036 8.681389 21 6 0 -0.108362 6.398568 10.064213 22 6 0 0.832854 5.843739 10.916367 23 6 0 2.017529 5.316261 10.389651 24 6 0 2.251285 5.348972 9.010566 25 6 0 1.300610 5.902628 8.167349 26 6 0 0.062359 9.652427 2.751281 27 6 0 1.187886 9.325579 1.997033 28 6 0 1.313125 9.799851 0.701477 29 6 0 0.352757 10.600424 0.105772 30 6 0 -0.775785 10.932662 0.846858 31 6 0 -0.899410 10.457771 2.141271 32 1 0 4.042480 11.816359 5.974836 33 1 0 0.795090 12.524388 3.468611 34 1 0 0.904900 7.946710 5.320336 35 1 0 -2.219826 8.956915 4.135763 36 1 0 -2.757753 7.022094 8.945726 37 1 0 -1.011525 6.825736 10.485814 38 1 0 0.658287 5.825622 11.985926 39 1 0 3.170002 4.940457 8.605486 40 1 0 1.475427 5.924282 7.098195 41 1 0 1.961242 8.705604 2.430027 42 1 0 0.485241 10.954002 -0.909447 43 1 0 -1.559150 11.555916 0.432587 44 1 0 -0.946203 11.045161 4.900628 45 1 0 -0.210361 10.061361 6.177557 46 1 0 -0.494442 6.482320 3.614621 47 1 0 -2.270229 6.502715 3.599897 48 1 0 -1.364965 7.426545 2.389908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904062 0.000000 3 F 8.727948 5.419683 0.000000 4 O 4.649231 4.244123 4.789887 0.000000 5 N 5.471729 3.866161 5.515449 2.843442 0.000000 6 N 5.993280 5.175606 6.092815 3.092510 1.352352 7 N 7.660479 5.274948 5.430574 4.464093 2.190559 8 N 2.553188 5.243547 7.421426 2.764575 4.375374 9 N 9.348876 12.642957 13.126510 8.980541 10.104978 10 C 7.268669 5.814379 5.997338 4.048156 2.083765 11 C 6.607204 3.970456 5.091888 3.779824 1.344190 12 C 4.096370 3.020952 5.802465 2.419221 1.447643 13 C 4.035555 2.884034 4.879447 1.404450 2.488577 14 C 2.848901 2.997904 5.891239 2.441298 3.846268 15 C 3.717739 3.809073 5.631750 2.953786 5.045620 16 C 1.733276 4.215131 7.178952 2.944355 4.279857 17 C 1.718020 6.318481 9.539335 4.985439 5.939606 18 C 2.539618 6.326659 8.790692 4.078127 5.342786 19 C 8.191635 11.531831 12.233417 7.951531 9.113824 20 C 3.986087 7.607015 9.482413 4.744898 6.035341 21 C 4.704328 8.679772 10.820189 6.054665 7.004429 22 C 6.078639 9.902026 11.610901 6.935505 7.902902 23 C 6.760641 10.171894 11.196259 6.737322 7.950858 24 C 6.292519 9.279647 9.909623 5.591490 7.111905 25 C 4.975498 7.967006 8.981551 4.463057 6.105581 26 C 5.265162 2.373903 3.622769 2.358784 2.976325 27 C 6.429364 3.622441 2.346912 2.646254 3.596913 28 C 7.599720 4.074829 1.344863 4.030516 4.596243 29 C 7.843484 3.614762 2.351545 4.944169 5.069146 30 C 6.923732 2.342258 3.608189 4.795837 4.647310 31 C 5.599861 1.354631 4.065336 3.685031 3.638175 32 H 8.069171 6.889195 6.623229 4.774489 3.125358 33 H 6.765603 3.344345 4.896737 4.259895 2.133186 34 H 4.127242 4.781777 5.735757 0.974254 3.238442 35 H 2.848812 2.275500 6.230736 3.357447 4.114872 36 H 2.453914 7.229235 10.618192 6.047987 6.864862 37 H 4.432360 8.683824 11.343165 6.555966 7.250842 38 H 6.777357 10.756345 12.649994 7.952332 8.740591 39 H 7.114991 9.724843 9.754339 5.780528 7.443974 40 H 4.914947 7.361413 7.989653 3.627784 5.629937 41 H 6.571669 4.511217 2.587097 2.247685 3.718826 42 H 8.877660 4.500900 2.596491 5.987591 6.031041 43 H 7.363056 2.555089 4.506519 5.765259 5.380790 44 H 4.130827 2.333238 6.146319 3.360542 2.075385 45 H 3.541846 3.867911 6.737306 2.709461 2.045844 46 H 4.208389 4.652291 5.517088 2.615841 5.169958 47 H 3.467334 4.384711 6.609539 3.938369 5.954723 48 H 4.613235 3.474826 4.914444 3.348056 5.237612 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472985 6.431769 0.000000 9 N 9.128765 11.227104 7.624310 0.000000 10 C 1.320052 1.359440 5.759364 9.917146 0.000000 11 C 2.203403 1.321497 5.649803 11.283580 2.088228 12 C 2.438193 3.602023 3.345486 9.962249 3.474991 13 C 3.300598 4.375965 2.955666 9.967444 4.273120 14 C 4.630472 5.868201 2.474336 10.036647 5.726766 15 C 5.748289 6.878660 3.182311 10.375262 6.761131 16 C 4.756859 6.436699 1.302944 8.885051 6.015738 17 C 6.083474 8.071464 2.305141 7.760274 7.401558 18 C 5.280606 7.384517 1.379645 6.862063 6.587646 19 C 8.206507 10.360762 6.482065 1.159854 9.079990 20 C 5.645253 7.872730 2.463313 5.387470 6.876041 21 C 6.530213 8.781286 3.726324 4.831204 7.723076 22 C 7.237608 9.493045 4.871025 3.508694 8.324722 23 C 7.161695 9.377101 5.079538 2.595298 8.154409 24 C 6.362180 8.529212 4.247539 3.509287 7.352623 25 C 5.552919 7.738061 2.868475 4.832043 6.673050 26 C 3.993341 4.275995 4.420670 11.308409 4.589971 27 C 4.333424 4.331898 5.187551 11.482200 4.665356 28 C 5.395255 4.861608 6.538615 12.796715 5.476347 29 C 6.089095 5.319193 7.208929 13.881703 6.153868 30 C 5.852926 5.269860 6.681989 13.747481 6.096668 31 C 4.873527 4.766885 5.351302 12.526107 5.363432 32 H 2.099291 2.151359 6.393312 9.637262 1.080834 33 H 3.231561 2.148729 6.123922 12.219927 3.147817 34 H 3.266154 5.015251 1.926501 8.129344 4.388817 35 H 5.106437 6.101194 3.316524 10.930762 6.141737 36 H 6.955190 8.969283 3.347913 7.718618 8.262412 37 H 6.895593 9.100937 4.065789 5.634869 8.113666 38 H 8.056055 10.295287 5.827854 3.491282 9.113194 39 H 6.623311 8.677408 4.887660 3.492296 7.491662 40 H 5.165140 7.235512 2.525456 5.645569 6.255792 41 H 4.126151 4.411372 4.937796 10.681230 4.472457 42 H 7.025145 6.025974 8.283639 14.884204 6.961572 43 H 6.651978 5.947248 7.440769 14.657192 6.870145 44 H 3.262613 3.968895 4.036954 10.875146 4.124930 45 H 2.522273 4.196031 2.737353 9.113466 3.755930 46 H 5.645002 6.909837 3.002218 9.651601 6.642890 47 H 6.656198 7.875427 3.486559 10.576351 7.732211 48 H 6.074722 6.861066 4.184835 11.331553 6.938853 11 12 13 14 15 11 C 0.000000 12 C 2.522716 0.000000 13 C 3.345953 1.553555 0.000000 14 C 4.760580 2.549295 1.563842 0.000000 15 C 5.839110 3.921335 2.560259 1.535516 0.000000 16 C 5.442965 2.968007 2.521210 1.506476 2.487525 17 C 7.220637 4.774802 4.810217 3.917143 4.684022 18 C 6.668060 4.355168 4.256238 3.668892 4.359710 19 C 10.329594 8.891761 8.888956 8.909398 9.277191 20 C 7.372027 5.318626 5.261212 4.931402 5.495149 21 C 8.340566 6.338476 6.491870 6.137537 6.787149 22 C 9.211346 7.410057 7.553921 7.334009 7.902588 23 C 9.214819 7.603488 7.587673 7.528113 7.942608 24 C 8.347785 6.779797 6.569720 6.589204 6.879301 25 C 7.383670 5.594615 5.322172 5.229830 5.568204 26 C 3.218290 2.512407 1.526216 2.538102 3.003549 27 C 3.605540 3.567730 2.533139 3.629263 3.682353 28 C 4.237243 4.702510 3.806439 4.778975 4.685036 29 C 4.539659 5.064358 4.351012 5.133812 5.126224 30 C 4.232672 4.383412 3.849071 4.427636 4.658929 31 C 3.575727 3.107898 2.563000 3.125103 3.625124 32 H 3.131872 4.461632 5.200919 6.636311 7.615647 33 H 1.080478 2.854960 3.538746 4.813030 5.838128 34 H 4.374214 2.655156 1.924547 2.488243 3.076036 35 H 4.872965 2.750131 2.166490 1.092116 2.154509 36 H 8.144596 5.732797 5.869236 4.953816 5.683942 37 H 8.578700 6.487748 6.781073 6.303463 7.067107 38 H 10.038983 8.262343 8.510288 8.263397 8.883002 39 H 8.601386 7.243076 6.914458 7.064464 7.216379 40 H 6.851282 5.129182 4.619288 4.608383 4.789524 41 H 3.912396 3.807791 2.725382 3.871167 3.833176 42 H 5.363154 6.108936 5.433866 6.185468 6.094094 43 H 4.887590 5.066494 4.698358 5.102209 5.371966 44 H 2.733850 1.090372 2.190338 2.807996 4.226914 45 H 3.309070 1.090316 2.180519 2.761860 4.198608 46 H 6.023185 4.220457 2.781736 2.169497 1.092030 47 H 6.795344 4.715421 3.510910 2.171546 1.092351 48 H 5.800461 4.242403 2.824844 2.173979 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431316 0.000000 18 C 2.226556 1.365993 0.000000 19 C 7.734908 6.613677 5.702213 0.000000 20 C 3.596569 2.537513 1.474679 4.227616 0.000000 21 C 4.716934 3.034783 2.503549 3.719593 1.400245 22 C 5.972913 4.411635 3.775463 2.453553 2.420877 23 C 6.316446 5.202727 4.266777 1.435444 2.792171 24 C 5.538472 4.939341 3.764795 2.453808 2.421004 25 C 4.155857 3.756627 2.486848 3.720129 1.399856 26 C 3.866636 6.243125 5.748630 10.259111 6.749716 27 C 4.882228 7.240967 6.555119 10.498748 7.364309 28 C 6.137905 8.534826 7.909156 11.834624 8.745834 29 C 6.585734 8.991394 8.551426 12.880086 9.539432 30 C 5.874171 8.214064 7.955369 12.694336 9.080012 31 C 4.527764 6.848236 6.598235 11.451558 7.747397 32 H 6.811827 8.020817 7.118494 8.895366 7.198291 33 H 5.697774 7.609104 7.193353 11.234747 8.049604 34 H 2.453251 4.195562 3.175794 7.072214 3.772578 35 H 2.120046 4.267280 4.329108 9.790089 5.699088 36 H 3.489721 1.079778 2.208769 6.611390 2.940053 37 H 4.822886 2.753573 2.729220 4.584754 2.161129 38 H 6.859527 5.077149 4.648625 2.675348 3.403677 39 H 6.179918 5.875682 4.633381 2.675758 3.403975 40 H 3.778625 4.023004 2.686491 4.593629 2.150925 41 H 4.904154 7.143599 6.283696 9.740875 6.905829 42 H 7.650927 10.059205 9.629272 13.898753 10.611337 43 H 6.517755 8.773099 8.654863 13.586050 9.854578 44 H 3.356386 5.095694 4.951272 9.788038 6.059513 45 H 2.579354 3.930710 3.508907 8.030009 4.423280 46 H 2.771821 4.805886 4.202473 8.590602 5.102937 47 H 2.697448 4.501104 4.416729 9.468471 5.611691 48 H 3.440357 5.716505 5.412529 10.249765 6.538533 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426689 1.399138 0.000000 25 C 2.414384 2.789151 2.407577 1.386121 0.000000 26 C 8.005980 9.042587 8.998317 7.905047 6.702838 27 C 8.679115 9.581428 9.338039 8.132273 7.057060 28 C 10.062315 10.964737 10.698574 9.472667 8.421861 29 C 10.818446 11.820554 11.681268 10.510828 9.378525 30 C 10.293838 11.396484 11.419784 10.343446 9.121526 31 C 8.937332 10.064409 10.147878 9.122166 7.867848 32 H 7.956441 8.390030 8.114326 7.365536 6.877294 33 H 9.046760 10.005077 10.067386 9.182612 8.135195 34 H 5.091936 5.978565 5.818519 4.709437 3.527087 35 H 6.793375 8.061471 8.385741 7.534706 6.162453 36 H 2.942630 4.261972 5.272391 5.281478 4.281284 37 H 1.084400 2.133407 3.385695 3.873386 3.401967 38 H 2.146858 1.083863 2.157564 3.408461 3.872988 39 H 3.873196 3.408570 2.157004 1.083982 2.147642 40 H 3.395674 3.872703 3.390759 2.142452 1.083569 41 H 8.239324 9.026710 8.651383 7.392874 6.419499 42 H 11.896451 12.887416 12.720127 11.530044 10.419665 43 H 11.021400 12.176218 12.282877 11.252879 9.998222 44 H 6.996815 8.149168 8.469556 7.717648 6.493480 45 H 5.341588 6.429071 6.724672 6.024305 4.851532 46 H 6.461680 7.448825 7.319203 6.159523 4.928041 47 H 6.817030 7.974591 8.117469 7.144967 5.828603 48 H 7.844154 8.946295 8.938146 7.824749 6.542663 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405794 1.385310 0.000000 29 C 2.825199 2.428897 1.384951 0.000000 30 C 2.443014 2.785969 2.380744 1.390395 0.000000 31 C 1.394881 2.378963 2.720510 2.394061 1.384308 32 H 5.560150 5.493233 6.270885 7.038357 7.091739 33 H 3.049527 3.542909 3.917715 3.899485 3.445987 34 H 3.196777 3.609114 4.993459 5.876967 5.634946 35 H 2.758423 4.040121 4.998660 5.055703 4.099478 36 H 7.296769 8.316156 9.604979 10.031177 9.209365 37 H 8.304602 9.118445 10.487260 11.129008 10.480071 38 H 10.013902 10.597554 11.981740 12.807425 12.337636 39 H 8.132147 8.174945 9.462297 10.593264 10.567500 40 H 5.898430 6.137862 7.480934 8.486499 8.320519 41 H 2.146027 1.081634 2.146001 3.402901 3.867497 42 H 3.908178 3.404864 2.147680 1.083161 2.162232 43 H 3.410118 3.868863 3.377282 2.162212 1.083387 44 H 2.752562 3.992764 4.928309 4.987558 4.058910 45 H 3.461353 4.469144 5.690066 6.121622 5.430950 46 H 3.332411 3.678443 4.770715 5.476180 5.248353 47 H 4.010212 4.743026 5.666778 5.990007 5.425589 48 H 2.668782 3.205890 3.956710 4.270990 3.875692 31 32 33 34 35 31 C 0.000000 32 H 6.400332 0.000000 33 H 2.983968 4.162693 0.000000 34 H 4.434796 5.024635 4.939239 0.000000 35 H 2.823839 7.125664 4.718227 3.491080 0.000000 36 H 7.845886 8.834837 8.537958 5.235780 5.212355 37 H 9.101410 8.414168 9.218441 5.622405 6.806253 38 H 10.990926 9.136460 10.836828 6.999280 8.928247 39 H 9.422682 7.413471 9.462753 4.996044 8.072212 40 H 7.124849 6.524436 7.562945 2.752544 5.623857 41 H 3.367016 5.154999 4.125734 3.169489 4.522612 42 H 3.386795 7.796856 4.661492 6.930376 6.062993 43 H 2.135598 7.884327 3.962048 6.556523 4.572178 44 H 2.821572 5.160972 2.696458 3.633612 2.562793 45 H 4.113822 4.605190 3.796817 2.539760 3.070289 46 H 4.258987 7.389604 6.179870 2.648030 3.061399 47 H 4.432742 8.586352 6.758251 3.889277 2.512527 48 H 3.076832 7.833431 5.640695 3.743029 2.474031 36 37 38 39 40 36 H 0.000000 37 H 2.336609 0.000000 38 H 4.726912 2.457405 0.000000 39 H 6.291841 4.957326 4.303441 0.000000 40 H 4.747461 4.298084 4.956548 2.472129 0.000000 41 H 8.219334 8.790162 10.065147 7.333056 5.455598 42 H 11.095104 12.212079 13.878792 11.571716 9.507937 43 H 9.719348 11.123933 13.085601 11.529330 9.238739 44 H 5.985783 7.000152 8.945358 8.242362 6.075936 45 H 4.836229 5.447222 7.241077 6.598890 4.561237 46 H 5.816753 6.899175 8.475777 6.380770 4.040678 47 H 5.393081 7.007463 8.908431 7.555970 5.157772 48 H 6.714327 8.125860 9.936804 8.085789 5.700227 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950476 2.518509 0.000000 44 H 4.475560 5.984506 4.538719 0.000000 45 H 4.538492 7.176788 6.087496 1.771968 0.000000 46 H 3.518044 6.436063 6.082789 4.762082 4.411222 47 H 4.911890 6.909468 6.006024 4.907012 4.852973 48 H 3.563882 5.172229 4.573895 4.424190 4.756222 46 47 48 46 H 0.000000 47 H 1.775965 0.000000 48 H 1.774625 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319176 0.0729736 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4804650118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4380087613 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000020 0.000016 -0.000012 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3665 3664. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000453 0.000001615 0.000001534 2 9 0.000001362 0.000001369 0.000001888 3 9 -0.000000119 -0.000000911 -0.000001479 4 8 0.000002173 -0.000000486 0.000000090 5 7 0.000002134 -0.000000778 -0.000000921 6 7 0.000002188 -0.000000205 0.000002018 7 7 0.000003017 -0.000001642 -0.000000525 8 7 -0.000000144 0.000000784 -0.000000978 9 7 0.000001415 -0.000004254 -0.000001008 10 6 0.000002407 -0.000002092 -0.000001611 11 6 -0.000000312 0.000000069 0.000000283 12 6 0.000001409 -0.000000111 -0.000000769 13 6 -0.000001994 0.000000135 0.000000466 14 6 -0.000000145 0.000002702 -0.000000327 15 6 -0.000002791 0.000001239 0.000000258 16 6 -0.000000829 0.000000365 0.000000435 17 6 0.000000142 0.000001098 0.000000762 18 6 -0.000000439 0.000000204 0.000002041 19 6 -0.000002373 -0.000000744 -0.000002720 20 6 -0.000000364 0.000000026 -0.000000464 21 6 -0.000000238 -0.000000082 -0.000000237 22 6 0.000000733 -0.000001391 0.000000566 23 6 0.000000555 -0.000002379 -0.000000690 24 6 -0.000000123 -0.000002028 -0.000001632 25 6 -0.000000420 -0.000000773 -0.000001141 26 6 -0.000000801 0.000000448 -0.000000606 27 6 -0.000000261 0.000000147 -0.000001168 28 6 -0.000003061 0.000000689 0.000001062 29 6 -0.000000632 0.000000561 0.000000105 30 6 0.000000028 0.000001470 0.000000282 31 6 -0.000001363 0.000001026 0.000000894 32 1 0.000002166 -0.000002609 -0.000000797 33 1 0.000001966 0.000000445 0.000000584 34 1 -0.000001599 -0.000000773 0.000001023 35 1 0.000000299 0.000001930 0.000000950 36 1 0.000000475 0.000001474 0.000001048 37 1 0.000001315 -0.000000152 0.000000152 38 1 0.000000865 -0.000001119 -0.000000761 39 1 -0.000001076 -0.000002062 -0.000001622 40 1 -0.000000996 -0.000001136 -0.000000701 41 1 -0.000001293 -0.000000488 -0.000000830 42 1 -0.000001014 0.000000876 0.000000322 43 1 -0.000000091 0.000001955 0.000001387 44 1 0.000001639 0.000000662 0.000000911 45 1 0.000000773 0.000000354 0.000000109 46 1 -0.000001457 0.000000500 0.000000153 47 1 -0.000001716 0.000002313 0.000000775 48 1 -0.000001866 0.000001755 0.000000895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004254 RMS 0.000001302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003248 RMS 0.000000561 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 DE= 1.34D-10 DEPred=-5.18D-11 R=-2.59D+00 Trust test=-2.59D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00057 0.00272 0.00372 0.00530 0.00789 Eigenvalues --- 0.00896 0.00973 0.01211 0.01542 0.01587 Eigenvalues --- 0.01782 0.01859 0.01933 0.01955 0.02073 Eigenvalues --- 0.02095 0.02154 0.02167 0.02179 0.02204 Eigenvalues --- 0.02222 0.02232 0.02235 0.02249 0.02272 Eigenvalues --- 0.02309 0.02394 0.02409 0.02463 0.02550 Eigenvalues --- 0.02700 0.03169 0.03588 0.04279 0.04763 Eigenvalues --- 0.04912 0.05218 0.05432 0.05453 0.05645 Eigenvalues --- 0.05687 0.06087 0.06278 0.06851 0.07206 Eigenvalues --- 0.07976 0.08256 0.08631 0.09204 0.12016 Eigenvalues --- 0.14158 0.14485 0.14637 0.15236 0.15452 Eigenvalues --- 0.15874 0.15923 0.15961 0.15995 0.16003 Eigenvalues --- 0.16026 0.16099 0.16262 0.17486 0.18024 Eigenvalues --- 0.19057 0.19603 0.20104 0.20621 0.21856 Eigenvalues --- 0.22039 0.22454 0.22850 0.22965 0.23256 Eigenvalues --- 0.23906 0.24305 0.24638 0.24819 0.25004 Eigenvalues --- 0.25254 0.25571 0.25818 0.26423 0.27281 Eigenvalues --- 0.28482 0.28974 0.29454 0.29794 0.31043 Eigenvalues --- 0.33067 0.33160 0.34095 0.34171 0.34601 Eigenvalues --- 0.34615 0.34674 0.34826 0.35383 0.35413 Eigenvalues --- 0.35482 0.35516 0.35529 0.35621 0.35638 Eigenvalues --- 0.35816 0.36010 0.36112 0.36482 0.37294 Eigenvalues --- 0.37947 0.39674 0.40007 0.41015 0.42713 Eigenvalues --- 0.42880 0.43195 0.44597 0.45851 0.45950 Eigenvalues --- 0.46414 0.46853 0.47345 0.47479 0.48207 Eigenvalues --- 0.48984 0.49468 0.50203 0.51182 0.52305 Eigenvalues --- 0.52856 0.53334 0.54939 0.56146 0.60010 Eigenvalues --- 0.64354 0.67141 1.28100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 75 74 73 72 71 RFO step: Lambda=-1.50943761D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04787 0.37482 0.29563 0.09012 0.19156 Iteration 1 RMS(Cart)= 0.00002777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54142 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65402 0.00000 0.00001 0.00000 0.00000 2.65403 R6 1.84107 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86068 0.00000 -0.00001 0.00000 -0.00001 1.86067 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00001 0.00000 0.00001 1.95450 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86024 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89711 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86961 0.00000 0.00001 0.00000 0.00001 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 -0.00001 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92662 0.00000 0.00001 0.00000 0.00001 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 0.00000 0.00000 0.00000 0.00000 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00001 0.00000 0.00001 2.09923 A67 2.13977 0.00000 -0.00001 0.00000 -0.00001 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 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0.00000 -3.11601 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00604 0.00000 0.00000 0.00000 0.00000 0.00605 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00001 0.00000 0.00001 0.00334 D101 -3.10964 0.00000 0.00001 0.00000 0.00000 -3.10964 D102 0.02718 0.00000 0.00001 0.00000 0.00001 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02217 0.00000 0.00000 0.00000 0.00000 -0.02217 D106 3.10870 0.00000 -0.00001 0.00000 -0.00001 3.10870 D107 -3.13280 0.00000 0.00000 0.00000 0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14117 0.00000 0.00000 0.00000 -0.00001 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 -0.00001 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.252289D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927629 6.677159 2 9 0 -2.007177 10.812288 2.835675 3 9 0 2.411860 9.469692 -0.000258 4 8 0 1.072982 8.393445 4.471024 5 7 0 1.117289 11.169557 5.084519 6 7 0 2.151601 10.906391 5.915062 7 7 0 2.699956 12.550477 4.462610 8 7 0 -0.511362 7.358181 6.486192 9 7 0 3.789782 4.282021 11.978692 10 6 0 3.071512 11.759026 5.503584 11 6 0 1.464393 12.145041 4.227316 12 6 0 -0.104901 10.396102 5.145254 13 6 0 -0.064506 9.169007 4.193341 14 6 0 -1.365190 8.319381 4.372091 15 6 0 -1.373697 7.104170 3.433476 16 6 0 -1.499354 7.859257 5.800293 17 6 0 -2.209255 7.235649 8.040484 18 6 0 -0.890930 7.007119 7.765298 19 6 0 2.997865 4.744369 11.268505 20 6 0 0.109707 6.429037 8.681389 21 6 0 -0.108372 6.398556 10.064211 22 6 0 0.832846 5.843738 10.916371 23 6 0 2.017536 5.316284 10.389662 24 6 0 2.251304 5.349009 9.010579 25 6 0 1.300627 5.902653 8.167357 26 6 0 0.062360 9.652419 2.751273 27 6 0 1.187881 9.325572 1.997017 28 6 0 1.313111 9.799848 0.701461 29 6 0 0.352739 10.600421 0.105763 30 6 0 -0.775797 10.932659 0.846858 31 6 0 -0.899412 10.457765 2.141271 32 1 0 4.042499 11.816305 5.974866 33 1 0 0.795131 12.524402 3.468630 34 1 0 0.904886 7.946711 5.320346 35 1 0 -2.219818 8.956940 4.135774 36 1 0 -2.757767 7.022025 8.945702 37 1 0 -1.011546 6.825704 10.485807 38 1 0 0.658270 5.825612 11.985928 39 1 0 3.170033 4.940514 8.605505 40 1 0 1.475453 5.924313 7.098204 41 1 0 1.961240 8.705595 2.430004 42 1 0 0.485218 10.954003 -0.909455 43 1 0 -1.559164 11.555918 0.432597 44 1 0 -0.946182 11.045176 4.900594 45 1 0 -0.210386 10.061375 6.177543 46 1 0 -0.494469 6.482329 3.614594 47 1 0 -2.270258 6.502744 3.599892 48 1 0 -1.364998 7.426576 2.389901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904070 0.000000 3 F 8.727959 5.419683 0.000000 4 O 4.649238 4.244119 4.789912 0.000000 5 N 5.471768 3.866164 5.515470 2.843438 0.000000 6 N 5.993305 5.175607 6.092852 3.092502 1.352354 7 N 7.660520 5.274971 5.430601 4.464083 2.190559 8 N 2.553187 5.243529 7.421438 2.764565 4.375361 9 N 9.348875 12.642937 13.126531 8.980528 10.104949 10 C 7.268698 5.814390 5.997371 4.048140 2.083765 11 C 6.607250 3.970477 5.091912 3.779824 1.344190 12 C 4.096416 3.020930 5.802466 2.419221 1.447643 13 C 4.035575 2.884024 4.879454 1.404452 2.488581 14 C 2.848903 2.997883 5.891243 2.441302 3.846265 15 C 3.717712 3.809043 5.631755 2.953806 5.045624 16 C 1.733277 4.215120 7.178961 2.944355 4.279864 17 C 1.718019 6.318482 9.539349 4.985441 5.939634 18 C 2.539618 6.326650 8.790707 4.078123 5.342790 19 C 8.191634 11.531812 12.233441 7.951520 9.113796 20 C 3.986087 7.607001 9.482430 4.744889 6.035331 21 C 4.704327 8.679760 10.820212 6.054661 7.004430 22 C 6.078639 9.902013 11.610926 6.935501 7.902895 23 C 6.760641 10.171877 11.196282 6.737312 7.950836 24 C 6.292519 9.279629 9.909641 5.591475 7.111871 25 C 4.975499 7.966988 8.981566 4.463041 6.105553 26 C 5.265178 2.373900 3.622769 2.358795 2.976343 27 C 6.429379 3.622440 2.346912 2.646276 3.596934 28 C 7.599730 4.074827 1.344865 4.030538 4.596264 29 C 7.843491 3.614762 2.351546 4.944188 5.069168 30 C 6.923739 2.342259 3.608190 4.795850 4.647329 31 C 5.599871 1.354631 4.065336 3.685039 3.638192 32 H 8.069192 6.889205 6.623268 4.774468 3.125357 33 H 6.765660 3.344382 4.896759 4.259907 2.133188 34 H 4.127231 4.781760 5.735788 0.974256 3.238435 35 H 2.848820 2.275475 6.230739 3.357447 4.114860 36 H 2.453914 7.229240 10.618207 6.047990 6.864898 37 H 4.432358 8.683815 11.343189 6.555965 7.250856 38 H 6.777356 10.756332 12.650022 7.952329 8.740589 39 H 7.114992 9.724822 9.754354 5.780509 7.443928 40 H 4.914949 7.361396 7.989663 3.627763 5.629901 41 H 6.571686 4.511214 2.587097 2.247711 3.718845 42 H 8.877666 4.500901 2.596491 5.987610 6.031061 43 H 7.363059 2.555090 4.506521 5.765269 5.380804 44 H 4.130900 2.333203 6.146295 3.360541 2.075382 45 H 3.541874 3.867868 6.737320 2.709471 2.045847 46 H 4.208366 4.652263 5.517087 2.615863 5.169966 47 H 3.467287 4.384679 6.609545 3.938384 5.954723 48 H 4.613209 3.474789 4.914452 3.348082 5.237616 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472959 6.431749 0.000000 9 N 9.128719 11.227046 7.624313 0.000000 10 C 1.320052 1.359440 5.759335 9.917082 0.000000 11 C 2.203405 1.321498 5.649793 11.283542 2.088229 12 C 2.438197 3.602022 3.345488 9.962249 3.474991 13 C 3.300600 4.375968 2.955663 9.967440 4.273119 14 C 4.630464 5.868201 2.474339 10.036653 5.726758 15 C 5.748294 6.878665 3.182329 10.375295 6.761133 16 C 4.756855 6.436703 1.302944 8.885054 6.015733 17 C 6.083488 8.071489 2.305142 7.760273 7.401574 18 C 5.280596 7.384513 1.379647 6.862063 6.587633 19 C 8.206462 10.360708 6.482068 1.159855 9.079931 20 C 5.645227 7.872707 2.463316 5.387470 6.876010 21 C 6.530199 8.781274 3.726326 4.831206 7.723058 22 C 7.237586 9.493023 4.871029 3.508697 8.324693 23 C 7.161655 9.377057 5.079542 2.595298 8.154357 24 C 6.362127 8.529153 4.247544 3.509284 7.352555 25 C 5.552871 7.738012 2.868480 4.832041 6.672991 26 C 3.993361 4.276017 4.420668 11.308408 4.589989 27 C 4.333454 4.331920 5.187558 11.482209 4.665381 28 C 5.395289 4.861640 6.538620 12.796728 5.476380 29 C 6.089128 5.319235 7.208930 13.881710 6.153907 30 C 5.852952 5.269901 6.681984 13.747481 6.096702 31 C 4.873546 4.766919 5.351294 12.526101 5.363457 32 H 2.099289 2.151360 6.393276 9.637179 1.080834 33 H 3.231564 2.148729 6.123924 12.219899 3.147817 34 H 3.266143 5.015242 1.926480 8.129339 4.388802 35 H 5.106420 6.101189 3.316522 10.930760 6.141723 36 H 6.955212 8.969317 3.347914 7.718616 8.262436 37 H 6.895594 9.100944 4.065788 5.634871 8.113665 38 H 8.056039 10.295272 5.827856 3.491288 9.113173 39 H 6.623244 8.677332 4.887665 3.492291 7.491576 40 H 5.165085 7.235455 2.525464 5.645565 6.255724 41 H 4.126181 4.411384 4.937808 10.681246 4.472475 42 H 7.025179 6.026017 8.283641 14.884213 6.961613 43 H 6.651999 5.947290 7.440759 14.657186 6.870176 44 H 3.262617 3.968889 4.036970 10.875159 4.124929 45 H 2.522287 4.196036 2.737355 9.113485 3.755941 46 H 5.645013 6.909842 3.002245 9.651647 6.642894 47 H 6.656197 7.875429 3.486576 10.576388 7.732208 48 H 6.074730 6.861074 4.184850 11.331588 6.938859 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345962 1.553555 0.000000 14 C 4.760585 2.549290 1.563840 0.000000 15 C 5.839120 3.921332 2.560260 1.535516 0.000000 16 C 5.442976 2.968022 2.521216 1.506478 2.487523 17 C 7.220669 4.774843 4.810232 3.917146 4.684013 18 C 6.668066 4.355189 4.256244 3.668898 4.359721 19 C 10.329560 8.891763 8.888953 8.909405 9.277225 20 C 7.372017 5.318638 5.261213 4.931407 5.495169 21 C 8.340565 6.338496 6.491876 6.137540 6.787164 22 C 9.211336 7.410073 7.553926 7.334015 7.902610 23 C 9.214792 7.603493 7.587673 7.528120 7.942640 24 C 8.347747 6.779793 6.569715 6.589212 6.879339 25 C 7.383640 5.594613 5.322167 5.229837 5.568238 26 C 3.218316 2.512406 1.526218 2.538097 3.003537 27 C 3.605565 3.567733 2.533146 3.629266 3.682353 28 C 4.237272 4.702507 3.806443 4.778974 4.685031 29 C 4.539695 5.064351 4.351015 5.133807 5.126210 30 C 4.232709 4.383401 3.849071 4.427626 4.658906 31 C 3.575760 3.107888 2.562997 3.125091 3.625099 32 H 3.131873 4.461632 5.200914 6.636299 7.615646 33 H 1.080478 2.854959 3.538765 4.813048 5.838148 34 H 4.374212 2.655154 1.924544 2.488235 3.076052 35 H 4.872963 2.750110 2.166484 1.092115 2.154508 36 H 8.144636 5.732844 5.869253 4.953820 5.683928 37 H 8.578713 6.487777 6.781083 6.303464 7.067112 38 H 10.038978 8.262362 8.510295 8.263401 8.883020 39 H 8.601334 7.243063 6.914448 7.064474 7.216424 40 H 6.851246 5.129174 4.619280 4.608394 4.789567 41 H 3.912413 3.807800 2.725391 3.871176 3.833187 42 H 5.363187 6.108928 5.433869 6.185464 6.094081 43 H 4.887623 5.066477 4.698355 5.102196 5.371940 44 H 2.733839 1.090371 2.190336 2.807996 4.226907 45 H 3.309068 1.090316 2.180518 2.761842 4.198602 46 H 6.023195 4.220462 2.781736 2.169497 1.092031 47 H 6.795350 4.715416 3.510909 2.171545 1.092350 48 H 5.800471 4.242393 2.824844 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734911 6.613675 5.702212 0.000000 20 C 3.596571 2.537512 1.474679 4.227615 0.000000 21 C 4.716935 3.034783 2.503548 3.719592 1.400245 22 C 5.972916 4.411635 3.775463 2.453552 2.420878 23 C 6.316449 5.202726 4.266777 1.435443 2.792172 24 C 5.538476 4.939340 3.764796 2.453808 2.421005 25 C 4.155861 3.756627 2.486849 3.720129 1.399857 26 C 3.866640 6.243138 5.748636 10.259112 6.749719 27 C 4.882235 7.240982 6.555131 10.498760 7.364320 28 C 6.137910 8.534836 7.909167 11.834639 8.745844 29 C 6.585734 8.991402 8.551433 12.880095 9.539438 30 C 5.874168 8.214070 7.955371 12.694337 9.080011 31 C 4.527761 6.848243 6.598235 11.451553 7.747394 32 H 6.811816 8.020824 7.118472 8.895288 7.198248 33 H 5.697797 7.609146 7.193370 11.234723 8.049605 34 H 2.453236 4.195550 3.175780 7.072210 3.772566 35 H 2.120047 4.267284 4.329109 9.790088 5.699088 36 H 3.489722 1.079778 2.208768 6.611386 2.940052 37 H 4.822886 2.753573 2.729218 4.584752 2.161129 38 H 6.859529 5.077148 4.648624 2.675348 3.403678 39 H 6.179923 5.875682 4.633382 2.675759 3.403976 40 H 3.778632 4.023005 2.686494 4.593628 2.150926 41 H 4.904166 7.143617 6.283714 9.740893 6.905846 42 H 7.650927 10.059212 9.629279 13.898764 10.611343 43 H 6.517748 8.773100 8.654860 13.586045 9.854573 44 H 3.356417 5.095759 4.951311 9.788052 6.059542 45 H 2.579356 3.930745 3.508929 8.030026 4.423300 46 H 2.771823 4.805880 4.202490 8.590649 5.102967 47 H 2.697440 4.501081 4.416734 9.468507 5.611709 48 H 3.440354 5.716495 5.412539 10.249801 6.538552 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386121 0.000000 26 C 8.005988 9.042595 8.998320 7.905044 6.702836 27 C 8.679132 9.581446 9.338052 8.132280 7.057066 28 C 10.062330 10.964755 10.698589 9.472677 8.421869 29 C 10.818456 11.820566 11.681277 10.510834 9.378529 30 C 10.293841 11.396488 11.419785 10.343444 9.121524 31 C 8.937333 10.064410 10.147875 9.122160 7.867841 32 H 7.956411 8.389988 8.114257 7.365450 6.877220 33 H 9.046768 10.005076 10.067369 9.182587 8.135178 34 H 5.091929 5.978560 5.818514 4.709429 3.527075 35 H 6.793372 8.061469 8.385742 7.534708 6.162456 36 H 2.942630 4.261971 5.272389 5.281475 4.281282 37 H 1.084400 2.133407 3.385695 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872990 39 H 3.873196 3.408571 2.157005 1.083981 2.147641 40 H 3.395675 3.872704 3.390760 2.142451 1.083569 41 H 8.239348 9.026734 8.651402 7.392887 6.419510 42 H 11.896462 12.887428 12.720138 11.530051 10.419670 43 H 11.021397 12.176216 12.282873 11.252873 9.998215 44 H 6.996853 8.149200 8.469575 7.717656 6.493491 45 H 5.341614 6.429097 6.724691 6.024318 4.851544 46 H 6.461706 7.448859 7.319247 6.159572 4.928087 47 H 6.817040 7.974611 8.117502 7.145010 5.828642 48 H 7.844168 8.946317 8.938179 7.824788 6.542698 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378963 2.720508 2.394060 1.384308 32 H 5.560167 5.493258 6.270922 7.038400 7.091775 33 H 3.049564 3.542938 3.917745 3.899524 3.446034 34 H 3.196783 3.609136 4.993481 5.876982 5.634951 35 H 2.758418 4.040122 4.998658 5.055696 4.099467 36 H 7.296783 8.316171 9.604991 10.031186 9.209373 37 H 8.304613 9.118464 10.487277 11.129019 10.480076 38 H 10.013911 10.597574 11.981760 12.807438 12.337640 39 H 8.132140 8.174948 9.462303 10.593267 10.567496 40 H 5.898424 6.137864 7.480938 8.486501 8.320516 41 H 2.146027 1.081634 2.146001 3.402901 3.867498 42 H 3.908179 3.404864 2.147680 1.083161 2.162233 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752547 3.992747 4.928282 4.987525 4.058876 45 H 3.461352 4.469156 5.690071 6.121617 5.430932 46 H 3.332395 3.678437 4.770705 5.476162 5.248328 47 H 4.010201 4.743026 5.666773 5.989992 5.425565 48 H 2.668768 3.205891 3.956705 4.270972 3.875662 31 32 33 34 35 31 C 0.000000 32 H 6.400357 0.000000 33 H 2.984015 4.162694 0.000000 34 H 4.434794 5.024617 4.939246 0.000000 35 H 2.823825 7.125646 4.718239 3.491067 0.000000 36 H 7.845896 8.834852 8.538007 5.235769 5.212360 37 H 9.101413 8.414158 9.218461 5.622398 6.806248 38 H 10.990928 9.136426 10.836831 6.999277 8.928243 39 H 9.422673 7.413364 9.462716 4.996037 8.072216 40 H 7.124841 6.524353 7.562924 2.752530 5.623864 41 H 3.367016 5.155017 4.125753 3.169521 4.522618 42 H 3.386795 7.796903 4.661526 6.930392 6.062987 43 H 2.135598 7.884363 3.962091 6.556524 4.572162 44 H 2.821543 5.160972 2.696442 3.633611 2.562777 45 H 4.113803 4.605202 3.796811 2.539768 3.070246 46 H 4.258962 7.389606 6.179889 2.648056 3.061398 47 H 4.432717 8.586346 6.758269 3.889285 2.512527 48 H 3.076800 7.833436 5.640713 3.743050 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336611 0.000000 38 H 4.726911 2.457404 0.000000 39 H 6.291838 4.957326 4.303442 0.000000 40 H 4.747460 4.298084 4.956549 2.472128 0.000000 41 H 8.219353 8.790188 10.065174 7.333064 5.455604 42 H 11.095113 12.212090 13.878806 11.571721 9.507941 43 H 9.719352 11.123931 13.085599 11.529323 9.238733 44 H 5.985857 7.000201 8.945394 8.242359 6.075940 45 H 4.836270 5.447253 7.241105 6.598897 4.561244 46 H 5.816743 6.899191 8.475808 6.380827 4.040731 47 H 5.393052 7.007459 8.908445 7.556023 5.157821 48 H 6.714313 8.125864 9.936823 8.085836 5.700270 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518512 0.000000 44 H 4.475552 5.984471 4.538679 0.000000 45 H 4.538518 7.176781 6.087468 1.771965 0.000000 46 H 3.518050 6.436045 6.082762 4.762081 4.411233 47 H 4.911901 6.909454 6.005995 4.907005 4.852959 48 H 3.563897 5.172213 4.573861 4.424168 4.756209 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319169 0.0729738 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4789273310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4364711990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000037 -0.000014 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 3515 3343. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 3672 3473. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000281 0.000002129 0.000001243 2 9 0.000000300 0.000001825 0.000001203 3 9 -0.000001509 -0.000000566 -0.000000705 4 8 -0.000000416 -0.000000351 -0.000000397 5 7 0.000001728 -0.000000204 -0.000000186 6 7 0.000001589 -0.000001069 -0.000000454 7 7 0.000002066 -0.000001139 -0.000000363 8 7 -0.000000405 -0.000000008 0.000000216 9 7 -0.000000109 -0.000003184 -0.000001930 10 6 0.000002227 -0.000001899 -0.000000429 11 6 0.000001635 -0.000000813 0.000000088 12 6 0.000000723 0.000000352 0.000000499 13 6 -0.000000003 0.000000547 0.000000060 14 6 -0.000000697 0.000001101 0.000000599 15 6 -0.000001631 0.000001507 0.000000525 16 6 -0.000000569 0.000001023 0.000000565 17 6 0.000000157 0.000001375 0.000000876 18 6 0.000000044 0.000000514 0.000000168 19 6 -0.000000085 -0.000002424 -0.000001631 20 6 0.000000007 -0.000000339 -0.000000227 21 6 0.000000475 -0.000000331 -0.000000115 22 6 0.000000580 -0.000001071 -0.000000557 23 6 -0.000000155 -0.000001771 -0.000001230 24 6 -0.000000578 -0.000001836 -0.000001086 25 6 -0.000000626 -0.000000936 -0.000000773 26 6 -0.000000456 0.000000574 0.000000436 27 6 -0.000000916 -0.000000050 -0.000000179 28 6 -0.000001082 0.000000088 -0.000000133 29 6 -0.000000825 0.000000823 0.000000264 30 6 -0.000000345 0.000001334 0.000000857 31 6 0.000000102 0.000001180 0.000000707 32 1 0.000002349 -0.000002331 -0.000000971 33 1 0.000001832 -0.000000102 0.000000446 34 1 -0.000000322 -0.000000334 -0.000000343 35 1 -0.000000296 0.000001744 0.000001092 36 1 0.000000458 0.000001526 0.000001033 37 1 0.000000964 0.000000152 0.000000295 38 1 0.000000898 -0.000001114 -0.000000523 39 1 -0.000001062 -0.000002281 -0.000001636 40 1 -0.000001016 -0.000000981 -0.000000817 41 1 -0.000001037 -0.000000624 -0.000000594 42 1 -0.000001022 0.000000806 0.000000299 43 1 -0.000000075 0.000001870 0.000001154 44 1 0.000001422 0.000000850 0.000000937 45 1 0.000001346 0.000000289 0.000000439 46 1 -0.000002020 0.000000759 0.000000030 47 1 -0.000002029 0.000001882 0.000000726 48 1 -0.000001900 0.000001509 0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003184 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000804 RMS 0.000000144 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 DE= -1.02D-10 DEPred=-2.25D-10 R= 4.54D-01 Trust test= 4.54D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00011 0.00208 0.00315 0.00428 Eigenvalues --- 0.00570 0.00691 0.01038 0.01093 0.01229 Eigenvalues --- 0.01567 0.01665 0.01750 0.01878 0.01926 Eigenvalues --- 0.02048 0.02099 0.02126 0.02152 0.02171 Eigenvalues --- 0.02176 0.02187 0.02225 0.02239 0.02253 Eigenvalues --- 0.02276 0.02320 0.02381 0.02443 0.02560 Eigenvalues --- 0.02707 0.02779 0.03315 0.03912 0.04440 Eigenvalues --- 0.04611 0.04982 0.05163 0.05361 0.05537 Eigenvalues --- 0.05819 0.06143 0.06312 0.06690 0.07241 Eigenvalues --- 0.08455 0.08891 0.09332 0.09832 0.12449 Eigenvalues --- 0.13343 0.13502 0.13976 0.14719 0.14912 Eigenvalues --- 0.15784 0.15869 0.15932 0.15950 0.15982 Eigenvalues --- 0.15999 0.16067 0.16188 0.16549 0.17184 Eigenvalues --- 0.18277 0.18996 0.20096 0.20447 0.21118 Eigenvalues --- 0.21529 0.22061 0.22259 0.23071 0.23135 Eigenvalues --- 0.23364 0.24244 0.24545 0.24698 0.24853 Eigenvalues --- 0.25002 0.25193 0.25579 0.25967 0.26811 Eigenvalues --- 0.27771 0.28298 0.28907 0.29511 0.30730 Eigenvalues --- 0.31787 0.33070 0.33628 0.34362 0.34548 Eigenvalues --- 0.34637 0.34780 0.35212 0.35264 0.35394 Eigenvalues --- 0.35506 0.35531 0.35538 0.35553 0.35662 Eigenvalues --- 0.35709 0.35982 0.36167 0.36445 0.37527 Eigenvalues --- 0.37778 0.38481 0.39641 0.41039 0.42560 Eigenvalues --- 0.42971 0.43217 0.44506 0.45439 0.45978 Eigenvalues --- 0.46354 0.46632 0.47319 0.47593 0.48157 Eigenvalues --- 0.48310 0.49737 0.51699 0.52082 0.53235 Eigenvalues --- 0.53464 0.55362 0.56436 0.59527 0.60895 Eigenvalues --- 0.64176 0.86279 1.29032 Eigenvalue 1 is 1.08D-10 Eigenvector: D19 D18 D17 D6 D12 1 -0.40523 -0.40332 -0.35667 0.24966 0.21727 D7 D5 D13 D16 D15 1 0.21710 0.21140 0.19844 -0.18043 -0.17852 En-DIIS/RFO-DIIS IScMMF= 0 using points: 76 75 74 73 72 RFO step: Lambda=-1.57218440D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.23259 0.08155 0.27724 0.25778 0.15084 Iteration 1 RMS(Cart)= 0.00002047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24658 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46220 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86024 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 -0.00001 -0.00001 1.91355 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86963 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00000 0.00001 0.00000 1.92754 A27 1.94411 0.00000 0.00000 0.00001 0.00001 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 -0.00001 0.00000 1.88489 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 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Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.267100D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992889 7.927661 6.677167 2 9 0 -2.007183 10.812284 2.835671 3 9 0 2.411876 9.469737 -0.000248 4 8 0 1.072983 8.393451 4.471024 5 7 0 1.117275 11.169556 5.084518 6 7 0 2.151588 10.906401 5.915066 7 7 0 2.699956 12.550447 4.462571 8 7 0 -0.511361 7.358172 6.486188 9 7 0 3.789790 4.282050 11.978703 10 6 0 3.071502 11.759021 5.503567 11 6 0 1.464386 12.145016 4.227292 12 6 0 -0.104909 10.396093 5.145253 13 6 0 -0.064510 9.169006 4.193336 14 6 0 -1.365187 8.319372 4.372090 15 6 0 -1.373691 7.104149 3.433488 16 6 0 -1.499348 7.859261 5.800295 17 6 0 -2.209250 7.235669 8.040488 18 6 0 -0.890929 7.007116 7.765297 19 6 0 2.997867 4.744379 11.268511 20 6 0 0.109706 6.429028 8.681389 21 6 0 -0.108372 6.398552 10.064211 22 6 0 0.832846 5.843739 10.916372 23 6 0 2.017532 5.316278 10.389667 24 6 0 2.251297 5.348990 9.010583 25 6 0 1.300623 5.902634 8.167358 26 6 0 0.062356 9.652419 2.751269 27 6 0 1.187883 9.325585 1.997015 28 6 0 1.313118 9.799877 0.701467 29 6 0 0.352749 10.600457 0.105772 30 6 0 -0.775793 10.932680 0.846864 31 6 0 -0.899415 10.457769 2.141271 32 1 0 4.042490 11.816303 5.974845 33 1 0 0.795126 12.524365 3.468595 34 1 0 0.904875 7.946694 5.320331 35 1 0 -2.219816 8.956928 4.135766 36 1 0 -2.757761 7.022059 8.945710 37 1 0 -1.011543 6.825709 10.485807 38 1 0 0.658269 5.825623 11.985930 39 1 0 3.170022 4.940488 8.605508 40 1 0 1.475448 5.924285 7.098205 41 1 0 1.961242 8.705608 2.429998 42 1 0 0.485237 10.954055 -0.909439 43 1 0 -1.559156 11.555946 0.432606 44 1 0 -0.946197 11.045165 4.900605 45 1 0 -0.210382 10.061356 6.177539 46 1 0 -0.494467 6.482309 3.614619 47 1 0 -2.270254 6.502727 3.599910 48 1 0 -1.364990 7.426541 2.389909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904056 0.000000 3 F 8.727965 5.419682 0.000000 4 O 4.649231 4.244121 4.789917 0.000000 5 N 5.471734 3.866161 5.515453 2.843430 0.000000 6 N 5.993274 5.175607 6.092839 3.092501 1.352354 7 N 7.660488 5.274957 5.430517 4.464048 2.190561 8 N 2.553189 5.243534 7.421448 2.764568 4.375361 9 N 9.348877 12.642938 13.126539 8.980529 10.104942 10 C 7.268666 5.814381 5.997325 4.048121 2.083764 11 C 6.607215 3.970463 5.091851 3.779794 1.344190 12 C 4.096383 3.020932 5.802458 2.419212 1.447642 13 C 4.035562 2.884024 4.879454 1.404453 2.488579 14 C 2.848901 2.997891 5.891255 2.441301 3.846261 15 C 3.717718 3.809063 5.631791 2.953810 5.045626 16 C 1.733278 4.215120 7.178969 2.944351 4.279848 17 C 1.718018 6.318475 9.539355 4.985437 5.939612 18 C 2.539619 6.326653 8.790718 4.078126 5.342786 19 C 8.191635 11.531816 12.233451 7.951524 9.113796 20 C 3.986088 7.607008 9.482443 4.744895 6.035336 21 C 4.704325 8.679764 10.820220 6.054664 7.004429 22 C 6.078638 9.902017 11.610935 6.935504 7.902895 23 C 6.760643 10.171886 11.196297 6.737321 7.950844 24 C 6.292524 9.279643 9.909663 5.591490 7.111890 25 C 4.975505 7.967003 8.981587 4.463057 6.105570 26 C 5.265168 2.373900 3.622770 2.358798 2.976342 27 C 6.429376 3.622439 2.346913 2.646280 3.596927 28 C 7.599729 4.074824 1.344867 4.030541 4.596250 29 C 7.843492 3.614762 2.351546 4.944192 5.069151 30 C 6.923734 2.342258 3.608190 4.795852 4.647315 31 C 5.599861 1.354630 4.065337 3.685040 3.638185 32 H 8.069161 6.889195 6.623218 4.774449 3.125355 33 H 6.765626 3.344361 4.896683 4.259873 2.133189 34 H 4.127219 4.781759 5.735789 0.974255 3.238450 35 H 2.848816 2.275480 6.230743 3.357444 4.114855 36 H 2.453912 7.229228 10.618213 6.047985 6.864870 37 H 4.432355 8.683816 11.343194 6.555965 7.250848 38 H 6.777350 10.756331 12.650026 7.952329 8.740582 39 H 7.114997 9.724838 9.754380 5.780526 7.443952 40 H 4.914959 7.361417 7.989691 3.627787 5.629928 41 H 6.571687 4.511214 2.587095 2.247717 3.718843 42 H 8.877670 4.500901 2.596492 5.987615 6.031040 43 H 7.363055 2.555089 4.506521 5.765271 5.380787 44 H 4.130854 2.333212 6.146299 3.360538 2.075384 45 H 3.541840 3.867877 6.737307 2.709451 2.045844 46 H 4.208367 4.652285 5.517139 2.615874 5.169971 47 H 3.467297 4.384695 6.609586 3.938389 5.954721 48 H 4.613216 3.474819 4.914490 3.348084 5.237625 6 7 8 9 10 6 N 0.000000 7 N 2.261269 0.000000 8 N 4.472964 6.431742 0.000000 9 N 9.128715 11.227038 7.624313 0.000000 10 C 1.320051 1.359439 5.759334 9.917078 0.000000 11 C 2.203405 1.321500 5.649785 11.283533 2.088227 12 C 2.438197 3.602022 3.345486 9.962241 3.474989 13 C 3.300604 4.375946 2.955667 9.967443 4.273109 14 C 4.630464 5.868183 2.474336 10.036649 5.726747 15 C 5.748298 6.878646 3.182313 10.375282 6.761124 16 C 4.756844 6.436682 1.302942 8.885052 6.015716 17 C 6.083469 8.071472 2.305141 7.760276 7.401555 18 C 5.280595 7.384509 1.379649 6.862063 6.587631 19 C 8.206466 10.360708 6.482068 1.159855 9.079934 20 C 5.645236 7.872712 2.463318 5.387468 6.876018 21 C 6.530201 8.781281 3.726327 4.831204 7.723063 22 C 7.237589 9.493028 4.871030 3.508695 8.324699 23 C 7.161669 9.377066 5.079545 2.595296 8.154371 24 C 6.362153 8.529167 4.247547 3.509282 7.352578 25 C 5.552895 7.738023 2.868485 4.832038 6.673010 26 C 3.993365 4.275985 4.420673 11.308412 4.589975 27 C 4.333454 4.331866 5.187564 11.482215 4.665355 28 C 5.395279 4.861569 6.538628 12.796733 5.476342 29 C 6.089114 5.319167 7.208940 13.881715 6.153867 30 C 5.852941 5.269852 6.681992 13.747483 6.096671 31 C 4.873543 4.766887 5.351299 12.526102 5.363439 32 H 2.099287 2.151358 6.393275 9.637175 1.080834 33 H 3.231566 2.148731 6.123915 12.219890 3.147817 34 H 3.266169 5.015237 1.926475 8.129346 4.388813 35 H 5.106420 6.101175 3.316523 10.930760 6.141714 36 H 6.955187 8.969297 3.347914 7.718622 8.262413 37 H 6.895588 9.100947 4.065790 5.634868 8.113665 38 H 8.056034 10.295274 5.827855 3.491288 9.113174 39 H 6.623278 8.677348 4.887668 3.492291 7.491605 40 H 5.165120 7.235469 2.525472 5.645563 6.255750 41 H 4.126186 4.411330 4.937816 10.681255 4.472452 42 H 7.025159 6.025939 8.283652 14.884218 6.961565 43 H 6.651984 5.947241 7.440769 14.657187 6.870144 44 H 3.262615 3.968902 4.036963 10.875144 4.124932 45 H 2.522280 4.196041 2.737345 9.113466 3.755938 46 H 5.645020 6.909823 3.002221 9.651627 6.642887 47 H 6.656198 7.875410 3.486559 10.576375 7.732198 48 H 6.074740 6.861058 4.184837 11.331573 6.938855 11 12 13 14 15 11 C 0.000000 12 C 2.522712 0.000000 13 C 3.345940 1.553551 0.000000 14 C 4.760568 2.549284 1.563838 0.000000 15 C 5.839105 3.921331 2.560264 1.535517 0.000000 16 C 5.442954 2.968005 2.521211 1.506476 2.487520 17 C 7.220648 4.774821 4.810226 3.917142 4.684004 18 C 6.668059 4.355184 4.256248 3.668896 4.359707 19 C 10.329558 8.891759 8.888958 8.909402 9.277210 20 C 7.372019 5.318639 5.261221 4.931406 5.495154 21 C 8.340566 6.338493 6.491881 6.137538 6.787148 22 C 9.211337 7.410070 7.553931 7.334013 7.902594 23 C 9.214798 7.603496 7.587683 7.528120 7.942625 24 C 8.347759 6.779803 6.569730 6.589214 6.879324 25 C 7.383649 5.594624 5.322183 5.229840 5.568224 26 C 3.218287 2.512406 1.526217 2.538100 3.003554 27 C 3.605520 3.567729 2.533146 3.629271 3.682376 28 C 4.237216 4.702500 3.806443 4.778983 4.685065 29 C 4.539639 5.064344 4.351015 5.133821 5.126252 30 C 4.232665 4.383396 3.849071 4.427638 4.658944 31 C 3.575730 3.107886 2.562996 3.125098 3.625125 32 H 3.131871 4.461630 5.200905 6.636288 7.615636 33 H 1.080479 2.854958 3.538737 4.813026 5.838128 34 H 4.374208 2.655159 1.924545 2.488219 3.076024 35 H 4.872949 2.750107 2.166479 1.092115 2.154509 36 H 8.144611 5.732818 5.869245 4.953815 5.683922 37 H 8.578711 6.487770 6.781085 6.303462 7.067099 38 H 10.038975 8.262354 8.510296 8.263396 8.883003 39 H 8.601349 7.243077 6.914465 7.064476 7.216409 40 H 6.851260 5.129193 4.619302 4.608401 4.789553 41 H 3.912372 3.807798 2.725393 3.871179 3.833203 42 H 5.363126 6.108919 5.433869 6.185481 6.094129 43 H 4.887581 5.066471 4.698354 5.102211 5.371981 44 H 2.733850 1.090373 2.190337 2.807993 4.226912 45 H 3.309072 1.090316 2.180512 2.761834 4.198592 46 H 6.023182 4.220462 2.781746 2.169497 1.092029 47 H 6.795334 4.715410 3.510911 2.171545 1.092351 48 H 5.800461 4.242400 2.824849 2.173979 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431315 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734909 6.613677 5.702212 0.000000 20 C 3.596571 2.537514 1.474679 4.227614 0.000000 21 C 4.716934 3.034783 2.503547 3.719590 1.400245 22 C 5.972914 4.411635 3.775463 2.453550 2.420877 23 C 6.316450 5.202729 4.266778 1.435441 2.792173 24 C 5.538479 4.939344 3.764798 2.453806 2.421005 25 C 4.155865 3.756632 2.486852 3.720126 1.399857 26 C 3.866638 6.243133 5.748640 10.259118 6.749727 27 C 4.882238 7.240981 6.555138 10.498768 7.364330 28 C 6.137915 8.534838 7.909174 11.834647 8.745855 29 C 6.585743 8.991404 8.551442 12.880102 9.539449 30 C 5.874173 8.214068 7.955378 12.694342 9.080020 31 C 4.527761 6.848238 6.598239 11.451557 7.747401 32 H 6.811800 8.020807 7.118471 8.895294 7.198257 33 H 5.697774 7.609125 7.193363 11.234720 8.049606 34 H 2.453222 4.195543 3.175780 7.072219 3.772574 35 H 2.120048 4.267282 4.329111 9.790088 5.699091 36 H 3.489720 1.079778 2.208769 6.611391 2.940055 37 H 4.822884 2.753572 2.729218 4.584749 2.161130 38 H 6.859524 5.077145 4.648621 2.675350 3.403676 39 H 6.179925 5.875685 4.633382 2.675758 3.403975 40 H 3.778639 4.023011 2.686498 4.593625 2.150927 41 H 4.904170 7.143620 6.283723 9.740905 6.905859 42 H 7.650938 10.059217 9.629289 13.898772 10.611356 43 H 6.517755 8.773099 8.654868 13.586049 9.854582 44 H 3.356396 5.095726 4.951298 9.788042 6.059536 45 H 2.579334 3.930720 3.508917 8.030012 4.423293 46 H 2.771815 4.805865 4.202468 8.590627 5.102942 47 H 2.697438 4.501072 4.416718 9.468491 5.611690 48 H 3.440353 5.716489 5.412527 10.249785 6.538538 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407636 1.399684 0.000000 24 C 2.789221 2.426688 1.399139 0.000000 25 C 2.414384 2.789151 2.407577 1.386121 0.000000 26 C 8.005993 9.042600 8.998331 7.905060 6.702851 27 C 8.679138 9.581453 9.338065 8.132299 7.057084 28 C 10.062337 10.964761 10.698601 9.472697 8.421888 29 C 10.818463 11.820573 11.681290 10.510853 9.378549 30 C 10.293845 11.396493 11.419795 10.343461 9.121541 31 C 8.937336 10.064413 10.147884 9.122174 7.867856 32 H 7.956419 8.389996 8.114273 7.365475 6.877240 33 H 9.046770 10.005078 10.067375 9.182596 8.135184 34 H 5.091936 5.978569 5.818527 4.709446 3.527090 35 H 6.793375 8.061471 8.385745 7.534713 6.162462 36 H 2.942629 4.261973 5.272393 5.281480 4.281288 37 H 1.084400 2.133406 3.385694 3.873385 3.401968 38 H 2.146856 1.083862 2.157565 3.408461 3.872988 39 H 3.873195 3.408570 2.157006 1.083981 2.147640 40 H 3.395675 3.872703 3.390759 2.142450 1.083569 41 H 8.239358 9.026745 8.651419 7.392909 6.419531 42 H 11.896469 12.887435 12.720152 11.530072 10.419691 43 H 11.021401 12.176220 12.282882 11.252890 9.998233 44 H 6.996841 8.149189 8.469571 7.717661 6.493496 45 H 5.341606 6.429087 6.724685 6.024317 4.851544 46 H 6.461681 7.448835 7.319224 6.159550 4.928063 47 H 6.817020 7.974592 8.117485 7.144992 5.828624 48 H 7.844154 8.946302 8.938165 7.824773 6.542683 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825201 2.428898 1.384950 0.000000 30 C 2.443015 2.785969 2.380742 1.390395 0.000000 31 C 1.394880 2.378963 2.720507 2.394062 1.384309 32 H 5.560153 5.493231 6.270882 7.038358 7.091744 33 H 3.049521 3.542880 3.917671 3.899449 3.445972 34 H 3.196782 3.609136 4.993481 5.876983 5.634950 35 H 2.758414 4.040120 4.998659 5.055703 4.099473 36 H 7.296777 8.316170 9.604992 10.031186 9.209368 37 H 8.304615 9.118467 10.487280 11.129023 10.480078 38 H 10.013912 10.597577 11.981762 12.807440 12.337640 39 H 8.132159 8.174970 9.462327 10.593290 10.567516 40 H 5.898446 6.137889 7.480964 8.486528 8.320539 41 H 2.146028 1.081634 2.145999 3.402900 3.867496 42 H 3.908180 3.404865 2.147681 1.083162 2.162233 43 H 3.410119 3.868864 3.377280 2.162213 1.083387 44 H 2.752556 3.992754 4.928287 4.987530 4.058881 45 H 3.461349 4.469147 5.690061 6.121609 5.430929 46 H 3.332420 3.678473 4.770752 5.476214 5.248372 47 H 4.010215 4.743048 5.666809 5.990036 5.425602 48 H 2.668788 3.205915 3.956743 4.271024 3.875713 31 32 33 34 35 31 C 0.000000 32 H 6.400339 0.000000 33 H 2.983971 4.162693 0.000000 34 H 4.434793 5.024628 4.939235 0.000000 35 H 2.823826 7.125638 4.718220 3.491054 0.000000 36 H 7.845887 8.834831 8.537984 5.235764 5.212356 37 H 9.101414 8.414159 9.218460 5.622403 6.806250 38 H 10.990927 9.136429 10.836829 6.999283 8.928242 39 H 9.422690 7.413395 9.462727 4.996054 8.072220 40 H 7.124862 6.524379 7.562934 2.752550 5.623873 41 H 3.367016 5.154993 4.125702 3.169524 4.522616 42 H 3.386797 7.796852 4.661447 6.930394 6.062996 43 H 2.135599 7.884329 3.962033 6.556523 4.572172 44 H 2.821551 5.160974 2.696460 3.633615 2.562775 45 H 4.113803 4.605198 3.796820 2.539763 3.070248 46 H 4.258993 7.389597 6.179872 2.648025 3.061398 47 H 4.432740 8.586335 6.758248 3.889259 2.512525 48 H 3.076836 7.833429 5.640698 3.743023 2.474030 36 37 38 39 40 36 H 0.000000 37 H 2.336607 0.000000 38 H 4.726908 2.457399 0.000000 39 H 6.291844 4.957325 4.303443 0.000000 40 H 4.747467 4.298086 4.956548 2.472125 0.000000 41 H 8.219357 8.790195 10.065181 7.333090 5.455631 42 H 11.095116 12.212094 13.878807 11.571746 9.507969 43 H 9.719347 11.123932 13.085597 11.529342 9.238757 44 H 5.985817 7.000183 8.945376 8.242369 6.075954 45 H 4.836242 5.447242 7.241090 6.598898 4.561250 46 H 5.816731 6.899168 8.475782 6.380805 4.040709 47 H 5.393045 7.007442 8.908425 7.556005 5.157804 48 H 6.714309 8.125853 9.936807 8.085819 5.700255 41 42 43 44 45 41 H 0.000000 42 H 4.287884 0.000000 43 H 4.950475 2.518512 0.000000 44 H 4.475559 5.984474 4.538682 0.000000 45 H 4.538509 7.176772 6.087466 1.771966 0.000000 46 H 3.518081 6.436104 6.082808 4.762087 4.411217 47 H 4.911918 6.909507 6.006038 4.907002 4.852945 48 H 3.563908 5.172271 4.573917 4.424185 4.756207 46 47 48 46 H 0.000000 47 H 1.775965 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319183 0.0729737 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4805160900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4380598616 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000001 0.000008 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3635 726. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2899 1498. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000469 0.000001584 0.000000647 2 9 -0.000000060 0.000001730 0.000001842 3 9 -0.000002625 -0.000000499 -0.000000030 4 8 -0.000000309 -0.000000921 -0.000001959 5 7 0.000002260 -0.000000045 -0.000001427 6 7 0.000000994 -0.000000913 -0.000000450 7 7 -0.000000776 -0.000000908 0.000000550 8 7 0.000000425 -0.000000990 0.000002127 9 7 -0.000000284 -0.000003428 -0.000002222 10 6 0.000003992 -0.000002683 -0.000000712 11 6 0.000002362 -0.000000073 -0.000001110 12 6 -0.000000480 0.000002526 0.000001656 13 6 0.000001106 -0.000001063 0.000000147 14 6 -0.000001048 0.000002028 -0.000000429 15 6 -0.000002206 0.000002100 0.000000326 16 6 -0.000002693 0.000001173 0.000000164 17 6 0.000000592 0.000000958 0.000001932 18 6 0.000000205 0.000001322 -0.000000472 19 6 0.000000922 -0.000002905 -0.000000261 20 6 -0.000000260 -0.000000488 -0.000000615 21 6 -0.000000007 0.000000441 -0.000000231 22 6 -0.000000202 -0.000001050 0.000000240 23 6 -0.000000258 -0.000001415 -0.000002076 24 6 -0.000000127 -0.000001685 -0.000001393 25 6 -0.000001666 -0.000000720 -0.000001394 26 6 -0.000000162 0.000000522 0.000001033 27 6 -0.000000970 -0.000000216 -0.000000625 28 6 0.000000325 0.000000146 -0.000001179 29 6 -0.000001026 0.000000695 0.000000428 30 6 -0.000000221 0.000001488 0.000000843 31 6 -0.000000304 0.000001781 -0.000000453 32 1 0.000002670 -0.000002266 -0.000000685 33 1 0.000002504 -0.000000511 0.000001301 34 1 -0.000000007 -0.000000210 0.000000435 35 1 -0.000000538 0.000001476 0.000001215 36 1 0.000000679 0.000001300 0.000000849 37 1 0.000001253 -0.000000213 -0.000000008 38 1 0.000001170 -0.000001338 -0.000000394 39 1 -0.000000843 -0.000002218 -0.000001488 40 1 -0.000001038 -0.000000775 -0.000000719 41 1 -0.000000778 -0.000000946 -0.000000120 42 1 -0.000001143 0.000000575 0.000000510 43 1 -0.000000080 0.000001653 0.000001294 44 1 0.000002079 0.000000337 0.000000987 45 1 0.000001032 0.000000515 0.000000569 46 1 -0.000001265 0.000000337 0.000000040 47 1 -0.000001866 0.000002070 0.000000660 48 1 -0.000001798 0.000001725 0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003992 RMS 0.000001297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002174 RMS 0.000000488 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 DE= 3.68D-11 DEPred=-2.27D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00040 0.00266 0.00367 0.00394 Eigenvalues --- 0.00714 0.00854 0.00987 0.01224 0.01350 Eigenvalues --- 0.01555 0.01704 0.01826 0.01878 0.01932 Eigenvalues --- 0.02060 0.02084 0.02142 0.02161 0.02178 Eigenvalues --- 0.02184 0.02199 0.02221 0.02237 0.02252 Eigenvalues --- 0.02287 0.02320 0.02418 0.02441 0.02475 Eigenvalues --- 0.02706 0.03230 0.03381 0.04236 0.04356 Eigenvalues --- 0.04760 0.04941 0.05019 0.05269 0.05495 Eigenvalues --- 0.05597 0.05835 0.06146 0.06596 0.06703 Eigenvalues --- 0.08092 0.08310 0.08591 0.09270 0.10534 Eigenvalues --- 0.12855 0.13953 0.14185 0.14689 0.15197 Eigenvalues --- 0.15711 0.15759 0.15920 0.15931 0.15984 Eigenvalues --- 0.15991 0.16003 0.16138 0.16278 0.16892 Eigenvalues --- 0.17545 0.18893 0.19335 0.19820 0.20423 Eigenvalues --- 0.21592 0.21998 0.22294 0.22622 0.23089 Eigenvalues --- 0.23382 0.24034 0.24203 0.24442 0.24798 Eigenvalues --- 0.24948 0.25209 0.25457 0.25652 0.26122 Eigenvalues --- 0.26794 0.28501 0.29199 0.29566 0.30435 Eigenvalues --- 0.31640 0.32586 0.32951 0.33404 0.34247 Eigenvalues --- 0.34506 0.34611 0.34646 0.35142 0.35371 Eigenvalues --- 0.35448 0.35500 0.35533 0.35568 0.35593 Eigenvalues --- 0.35705 0.35938 0.35983 0.36238 0.37339 Eigenvalues --- 0.37480 0.39484 0.39697 0.40210 0.42423 Eigenvalues --- 0.42779 0.43169 0.43619 0.44724 0.45709 Eigenvalues --- 0.46003 0.46363 0.47240 0.47416 0.47847 Eigenvalues --- 0.48159 0.49171 0.49374 0.50935 0.51969 Eigenvalues --- 0.52488 0.53157 0.54159 0.55894 0.59500 Eigenvalues --- 0.62910 0.66658 1.27708 Eigenvalue 1 is 7.02D-09 Eigenvector: D74 D76 D73 D75 D65 1 -0.39500 -0.38850 -0.37806 -0.37157 0.23958 D67 D63 D66 D68 D64 1 0.23245 0.22895 0.19811 0.19098 0.18748 En-DIIS/RFO-DIIS IScMMF= 0 using points: 77 76 75 74 73 RFO step: Lambda=-1.36578641D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03068 0.25884 0.10363 0.36922 0.23764 Iteration 1 RMS(Cart)= 0.00003119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24658 0.00000 0.00000 0.00000 0.00000 3.24658 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46220 0.00000 0.00000 0.00000 0.00000 2.46220 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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-0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.209325D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992886 7.927658 6.677171 2 9 0 -2.007172 10.812283 2.835677 3 9 0 2.411852 9.469679 -0.000271 4 8 0 1.072992 8.393454 4.471030 5 7 0 1.117289 11.169573 5.084506 6 7 0 2.151603 10.906418 5.915050 7 7 0 2.699940 12.550519 4.462607 8 7 0 -0.511357 7.358178 6.486197 9 7 0 3.789754 4.281965 11.978692 10 6 0 3.071503 11.759066 5.503576 11 6 0 1.464382 12.145068 4.227310 12 6 0 -0.104896 10.396112 5.145247 13 6 0 -0.064496 9.169014 4.193343 14 6 0 -1.365178 8.319384 4.372096 15 6 0 -1.373679 7.104169 3.433487 16 6 0 -1.499343 7.859267 5.800301 17 6 0 -2.209249 7.235670 8.040495 18 6 0 -0.890927 7.007122 7.765303 19 6 0 2.997846 4.744327 11.268505 20 6 0 0.109706 6.429029 8.681393 21 6 0 -0.108375 6.398543 10.064215 22 6 0 0.832838 5.843716 10.916372 23 6 0 2.017525 5.316256 10.389662 24 6 0 2.251296 5.348989 9.010579 25 6 0 1.300625 5.902644 8.167359 26 6 0 0.062368 9.652421 2.751273 27 6 0 1.187887 9.325573 1.997013 28 6 0 1.313106 9.799837 0.701452 29 6 0 0.352728 10.600401 0.105752 30 6 0 -0.775807 10.932640 0.846851 31 6 0 -0.899412 10.457757 2.141269 32 1 0 4.042488 11.816355 5.974859 33 1 0 0.795117 12.524423 3.468621 34 1 0 0.904901 7.946725 5.320354 35 1 0 -2.219808 8.956938 4.135774 36 1 0 -2.757759 7.022054 8.945716 37 1 0 -1.011545 6.825700 10.485814 38 1 0 0.658260 5.825587 11.985929 39 1 0 3.170025 4.940493 8.605504 40 1 0 1.475453 5.924312 7.098206 41 1 0 1.961250 8.705604 2.430002 42 1 0 0.485201 10.953974 -0.909470 43 1 0 -1.559179 11.555892 0.432589 44 1 0 -0.946183 11.045179 4.900584 45 1 0 -0.210377 10.061394 6.177538 46 1 0 -0.494450 6.482333 3.614611 47 1 0 -2.270239 6.502741 3.599904 48 1 0 -1.364979 7.426571 2.389911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904056 0.000000 3 F 8.727958 5.419683 0.000000 4 O 4.649236 4.244117 4.789920 0.000000 5 N 5.471757 3.866154 5.515477 2.843441 0.000000 6 N 5.993297 5.175597 6.092862 3.092505 1.352353 7 N 7.660510 5.274967 5.430639 4.464104 2.190561 8 N 2.553187 5.243529 7.421445 2.764572 4.375381 9 N 9.348872 12.642948 13.126559 8.980541 10.104999 10 C 7.268688 5.814381 5.997395 4.048153 2.083765 11 C 6.607239 3.970472 5.091938 3.779841 1.344191 12 C 4.096407 3.020921 5.802469 2.419221 1.447641 13 C 4.035571 2.884022 4.879456 1.404451 2.488579 14 C 2.848904 2.997880 5.891241 2.441301 3.846264 15 C 3.717721 3.809042 5.631747 2.953803 5.045622 16 C 1.733278 4.215114 7.178962 2.944355 4.279865 17 C 1.718018 6.318475 9.539354 4.985444 5.939639 18 C 2.539616 6.326647 8.790715 4.078129 5.342809 19 C 8.191631 11.531821 12.233464 7.951532 9.113843 20 C 3.986085 7.607002 9.482443 4.744897 6.035361 21 C 4.704324 8.679763 10.820226 6.054669 7.004462 22 C 6.078635 9.902017 11.610943 6.935508 7.902932 23 C 6.760638 10.171882 11.196299 6.737321 7.950876 24 C 6.292518 9.279631 9.909656 5.591482 7.111908 25 C 4.975498 7.966988 8.981578 4.463048 6.105582 26 C 5.265174 2.373900 3.622769 2.358797 2.976338 27 C 6.429378 3.622439 2.346913 2.646281 3.596934 28 C 7.599726 4.074827 1.344864 4.030544 4.596269 29 C 7.843483 3.614763 2.351545 4.944193 5.069172 30 C 6.923727 2.342259 3.608190 4.795852 4.647330 31 C 5.599861 1.354631 4.065336 3.685040 3.638188 32 H 8.069181 6.889195 6.623295 4.774480 3.125355 33 H 6.765649 3.344378 4.896785 4.259924 2.133190 34 H 4.127234 4.781758 5.735795 0.974255 3.238438 35 H 2.848818 2.275472 6.230734 3.357446 4.114859 36 H 2.453915 7.229232 10.618212 6.047992 6.864900 37 H 4.432357 8.683819 11.343202 6.555972 7.250882 38 H 6.777351 10.756337 12.650039 7.952337 8.740626 39 H 7.114991 9.724823 9.754369 5.780516 7.443964 40 H 4.914948 7.361392 7.989671 3.627766 5.629923 41 H 6.571690 4.511213 2.587098 2.247718 3.718845 42 H 8.877657 4.500903 2.596489 5.987616 6.031067 43 H 7.363043 2.555090 4.506521 5.765270 5.380804 44 H 4.130883 2.333190 6.146297 3.360541 2.075384 45 H 3.541866 3.867860 6.737323 2.709471 2.045843 46 H 4.208375 4.652261 5.517082 2.615858 5.169963 47 H 3.467302 4.384678 6.609535 3.938382 5.954722 48 H 4.613217 3.474790 4.914438 3.348077 5.237610 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472983 6.431777 0.000000 9 N 9.128783 11.227120 7.624313 0.000000 10 C 1.320051 1.359439 5.759362 9.917159 0.000000 11 C 2.203405 1.321499 5.649818 11.283602 2.088227 12 C 2.438195 3.602023 3.345505 9.962282 3.474989 13 C 3.300597 4.375979 2.955671 9.967455 4.273121 14 C 4.630464 5.868209 2.474338 10.036652 5.726761 15 C 5.748293 6.878677 3.182320 10.375279 6.761137 16 C 4.756858 6.436711 1.302943 8.885053 6.015738 17 C 6.083497 8.071496 2.305143 7.760271 7.401582 18 C 5.280619 7.384537 1.379648 6.862063 6.587658 19 C 8.206521 10.360774 6.482067 1.159855 9.080000 20 C 5.645265 7.872745 2.463316 5.387469 6.876050 21 C 6.530238 8.781314 3.726327 4.831204 7.723099 22 C 7.237633 9.493070 4.871028 3.508695 8.324744 23 C 7.161707 9.377113 5.079540 2.595298 8.154416 24 C 6.362175 8.529208 4.247541 3.509286 7.352612 25 C 5.552911 7.738057 2.868477 4.832042 6.673037 26 C 3.993356 4.276029 4.420675 11.308425 4.589991 27 C 4.333454 4.331943 5.187566 11.482230 4.665391 28 C 5.395294 4.861671 6.538626 12.796751 5.476397 29 C 6.089132 5.319262 7.208934 13.881732 6.153920 30 C 5.852953 5.269918 6.681986 13.747499 6.096709 31 C 4.873542 4.766928 5.351297 12.526116 5.363458 32 H 2.099288 2.151358 6.393302 9.637267 1.080834 33 H 3.231564 2.148730 6.123947 12.219954 3.147816 34 H 3.266146 5.015258 1.926490 8.129348 4.388812 35 H 5.106420 6.101194 3.316523 10.930762 6.141724 36 H 6.955218 8.969319 3.347915 7.718612 8.262440 37 H 6.895625 9.100973 4.065791 5.634868 8.113697 38 H 8.056085 10.295317 5.827855 3.491286 9.113223 39 H 6.623292 8.677389 4.887662 3.492294 7.491635 40 H 5.165115 7.235494 2.525458 5.645568 6.255763 41 H 4.126182 4.411408 4.937820 10.681269 4.472487 42 H 7.025185 6.026046 8.283644 14.884236 6.961629 43 H 6.651999 5.947304 7.440759 14.657202 6.870182 44 H 3.262618 3.968890 4.036982 10.875191 4.124929 45 H 2.522284 4.196032 2.737378 9.113519 3.755936 46 H 5.645011 6.909856 3.002232 9.651626 6.642900 47 H 6.656197 7.875440 3.486563 10.576363 7.732213 48 H 6.074725 6.861084 4.184843 11.331573 6.938861 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345971 1.553552 0.000000 14 C 4.760592 2.549289 1.563841 0.000000 15 C 5.839128 3.921330 2.560259 1.535516 0.000000 16 C 5.442982 2.968023 2.521217 1.506478 2.487523 17 C 7.220675 4.774847 4.810235 3.917147 4.684014 18 C 6.668086 4.355204 4.256250 3.668896 4.359714 19 C 10.329614 8.891793 8.888966 8.909403 9.277209 20 C 7.372049 5.318659 5.261222 4.931406 5.495158 21 C 8.340599 6.338519 6.491886 6.137540 6.787154 22 C 9.211376 7.410098 7.553935 7.334014 7.902597 23 C 9.214837 7.603519 7.587682 7.528118 7.942624 24 C 8.347790 6.779815 6.569722 6.589208 6.879322 25 C 7.383675 5.594632 5.322173 5.229833 5.568223 26 C 3.218325 2.512402 1.526218 2.538098 3.003537 27 C 3.605582 3.567732 2.533147 3.629267 3.682352 28 C 4.237295 4.702508 3.806445 4.778972 4.685025 29 C 4.539714 5.064352 4.351016 5.133803 5.126201 30 C 4.232722 4.383400 3.849071 4.427620 4.658898 31 C 3.575767 3.107884 2.562997 3.125087 3.625095 32 H 3.131870 4.461629 5.200916 6.636302 7.615651 33 H 1.080479 2.854961 3.538775 4.813055 5.838156 34 H 4.374226 2.655155 1.924545 2.488238 3.076052 35 H 4.872967 2.750111 2.166486 1.092115 2.154506 36 H 8.144637 5.732846 5.869255 4.953821 5.683932 37 H 8.578739 6.487797 6.781092 6.303466 7.067107 38 H 10.039017 8.262388 8.510305 8.263400 8.883007 39 H 8.601378 7.243084 6.914454 7.064468 7.216405 40 H 6.851275 5.129186 4.619281 4.608387 4.789549 41 H 3.912430 3.807799 2.725393 3.871178 3.833188 42 H 5.363209 6.108929 5.433870 6.185459 6.094072 43 H 4.887633 5.066475 4.698354 5.102189 5.371930 44 H 2.733840 1.090372 2.190333 2.807991 4.226901 45 H 3.309064 1.090315 2.180517 2.761844 4.198603 46 H 6.023205 4.220458 2.781734 2.169494 1.092030 47 H 6.795358 4.715415 3.510909 2.171545 1.092350 48 H 5.800477 4.242389 2.824841 2.173977 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431319 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734909 6.613673 5.702212 0.000000 20 C 3.596570 2.537512 1.474679 4.227615 0.000000 21 C 4.716935 3.034781 2.503548 3.719591 1.400245 22 C 5.972914 4.411632 3.775462 2.453551 2.420877 23 C 6.316447 5.202725 4.266776 1.435443 2.792171 24 C 5.538473 4.939341 3.764796 2.453810 2.421004 25 C 4.155858 3.756629 2.486849 3.720130 1.399857 26 C 3.866641 6.243140 5.748642 10.259126 6.749728 27 C 4.882238 7.240987 6.555140 10.498778 7.364331 28 C 6.137910 8.534839 7.909173 11.834658 8.745855 29 C 6.585732 8.991400 8.551436 12.880113 9.539446 30 C 5.874163 8.214065 7.955371 12.694351 9.080016 31 C 4.527757 6.848240 6.598236 11.451565 7.747399 32 H 6.811821 8.020831 7.118497 8.895366 7.198290 33 H 5.697803 7.609149 7.193388 11.234772 8.049634 34 H 2.453240 4.195556 3.175788 7.072218 3.772575 35 H 2.120047 4.267285 4.329109 9.790090 5.699088 36 H 3.489724 1.079778 2.208768 6.611383 2.940051 37 H 4.822887 2.753571 2.729219 4.584750 2.161130 38 H 6.859527 5.077144 4.648622 2.675347 3.403676 39 H 6.179919 5.875683 4.633382 2.675762 3.403976 40 H 3.778626 4.023008 2.686494 4.593630 2.150926 41 H 4.904172 7.143627 6.283725 9.740913 6.905861 42 H 7.650924 10.059210 9.629281 13.898783 10.611351 43 H 6.517740 8.773092 8.654858 13.586058 9.854576 44 H 3.356414 5.095757 4.951321 9.788081 6.059560 45 H 2.579361 3.930752 3.508949 8.030059 4.423327 46 H 2.771822 4.805882 4.202481 8.590628 5.102953 47 H 2.697441 4.501083 4.416724 9.468484 5.611694 48 H 3.440354 5.716497 5.412533 10.249786 6.538543 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407636 1.399686 0.000000 24 C 2.789223 2.426690 1.399139 0.000000 25 C 2.414386 2.789152 2.407577 1.386121 0.000000 26 C 8.005998 9.042605 8.998330 7.905052 6.702842 27 C 8.679145 9.581459 9.338066 8.132292 7.057076 28 C 10.062343 10.964768 10.698603 9.472689 8.421878 29 C 10.818466 11.820578 11.681290 10.510844 9.378536 30 C 10.293848 11.396497 11.419795 10.343451 9.121528 31 C 8.937340 10.064418 10.147884 9.122166 7.867845 32 H 7.956455 8.390043 8.114323 7.365514 6.877270 33 H 9.046799 10.005112 10.067411 9.182626 8.135210 34 H 5.091936 5.978567 5.818520 4.709435 3.527081 35 H 6.793375 8.061471 8.385742 7.534706 6.162453 36 H 2.942625 4.261966 5.272387 5.281476 4.281284 37 H 1.084400 2.133406 3.385695 3.873387 3.401969 38 H 2.146856 1.083863 2.157565 3.408463 3.872990 39 H 3.873197 3.408572 2.157006 1.083982 2.147641 40 H 3.395676 3.872705 3.390760 2.142452 1.083569 41 H 8.239363 9.026750 8.651419 7.392902 6.419524 42 H 11.896472 12.887441 12.720152 11.530062 10.419677 43 H 11.021402 12.176223 12.282881 11.252879 9.998217 44 H 6.996874 8.149224 8.469599 7.717676 6.493507 45 H 5.341642 6.429126 6.724721 6.024344 4.851568 46 H 6.461693 7.448842 7.319227 6.159551 4.928067 47 H 6.817025 7.974592 8.117480 7.144987 5.828622 48 H 7.844160 8.946305 8.938165 7.824772 6.542683 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380744 1.390395 0.000000 31 C 1.394881 2.378963 2.720509 2.394061 1.384309 32 H 5.560168 5.493268 6.270940 7.038415 7.091783 33 H 3.049575 3.542956 3.917768 3.899545 3.446049 34 H 3.196786 3.609141 4.993487 5.876986 5.634953 35 H 2.758418 4.040121 4.998653 5.055689 4.099458 36 H 7.296785 8.316177 9.604994 10.031184 9.209367 37 H 8.304623 9.118476 10.487289 11.129029 10.480083 38 H 10.013922 10.597587 11.981774 12.807451 12.337650 39 H 8.132147 8.174959 9.462315 10.593277 10.567503 40 H 5.898426 6.137869 7.480943 8.486503 8.320514 41 H 2.146026 1.081634 2.146001 3.402901 3.867497 42 H 3.908179 3.404864 2.147680 1.083162 2.162234 43 H 3.410119 3.868864 3.377282 2.162214 1.083387 44 H 2.752542 3.992746 4.928283 4.987525 4.058872 45 H 3.461349 4.469156 5.690073 6.121617 5.430930 46 H 3.332395 3.678437 4.770701 5.476156 5.248322 47 H 4.010201 4.743024 5.666765 5.989981 5.425554 48 H 2.668765 3.205885 3.956693 4.270959 3.875651 31 32 33 34 35 31 C 0.000000 32 H 6.400358 0.000000 33 H 2.984025 4.162693 0.000000 34 H 4.434796 5.024626 4.939260 0.000000 35 H 2.823819 7.125647 4.718243 3.491069 0.000000 36 H 7.845891 8.834856 8.538007 5.235775 5.212361 37 H 9.101420 8.414190 9.218485 5.622404 6.806253 38 H 10.990937 9.136480 10.836867 6.999282 8.928246 39 H 9.422678 7.413431 9.462756 4.996041 8.072212 40 H 7.124839 6.524396 7.562950 2.752534 5.623857 41 H 3.367016 5.155030 4.125770 3.169528 4.522618 42 H 3.386797 7.796921 4.661549 6.930397 6.062979 43 H 2.135598 7.884369 3.962102 6.556525 4.572152 44 H 2.821537 5.160971 2.696443 3.633612 2.562773 45 H 4.113799 4.605196 3.796809 2.539770 3.070250 46 H 4.258958 7.389612 6.179899 2.648054 3.061395 47 H 4.432712 8.586351 6.758276 3.889287 2.512525 48 H 3.076794 7.833438 5.640720 3.743049 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.726904 2.457401 0.000000 39 H 6.291841 4.957327 4.303444 0.000000 40 H 4.747464 4.298085 4.956550 2.472129 0.000000 41 H 8.219363 8.790202 10.065190 7.333078 5.455614 42 H 11.095110 12.212100 13.878819 11.571731 9.507943 43 H 9.719342 11.123935 13.085606 11.529328 9.238730 44 H 5.985854 7.000219 8.945418 8.242378 6.075948 45 H 4.836275 5.447277 7.241133 6.598921 4.561260 46 H 5.816747 6.899182 8.475791 6.380805 4.040711 47 H 5.393057 7.007451 8.908427 7.555999 5.157801 48 H 6.714317 8.125860 9.936811 8.085818 5.700253 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950476 2.518515 0.000000 44 H 4.475551 5.984472 4.538674 0.000000 45 H 4.538519 7.176782 6.087464 1.771964 0.000000 46 H 3.518053 6.436039 6.082755 4.762074 4.411232 47 H 4.911902 6.909441 6.005982 4.906999 4.852962 48 H 3.563893 5.172199 4.573850 4.424160 4.756208 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771170 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319170 0.0729734 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4774555356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4349994567 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000040 -0.000002 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2266 859. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3634 726. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000223 0.000002262 0.000000645 2 9 0.000000061 0.000001779 0.000001040 3 9 -0.000001132 -0.000000671 -0.000000784 4 8 0.000000610 0.000000076 -0.000001012 5 7 0.000002649 0.000002208 -0.000001214 6 7 0.000001817 -0.000001394 -0.000000105 7 7 0.000001292 -0.000001922 -0.000000780 8 7 0.000000038 0.000000296 0.000001009 9 7 0.000000471 -0.000003372 -0.000001504 10 6 0.000003084 -0.000001784 0.000000375 11 6 0.000000162 -0.000001253 -0.000000608 12 6 -0.000000648 0.000000673 0.000000667 13 6 -0.000000993 0.000000300 -0.000000567 14 6 -0.000000836 0.000001904 0.000000422 15 6 -0.000001800 0.000001613 0.000000203 16 6 -0.000001282 0.000000905 0.000000250 17 6 0.000001058 0.000001178 0.000000490 18 6 0.000000382 0.000000386 0.000000733 19 6 -0.000000544 -0.000002183 -0.000002232 20 6 0.000000213 -0.000000088 -0.000000664 21 6 -0.000000039 0.000000197 -0.000000836 22 6 0.000001609 -0.000001584 0.000000052 23 6 -0.000000732 -0.000001632 -0.000000928 24 6 -0.000000101 -0.000001883 -0.000000854 25 6 -0.000001356 -0.000000738 -0.000000721 26 6 -0.000000996 0.000000034 0.000000545 27 6 -0.000001037 -0.000000074 -0.000000518 28 6 -0.000001523 0.000000468 0.000000213 29 6 -0.000001082 0.000000646 0.000000337 30 6 -0.000000128 0.000001368 0.000000907 31 6 0.000000601 0.000001423 0.000000502 32 1 0.000002814 -0.000002381 -0.000000776 33 1 0.000002347 -0.000000342 0.000001261 34 1 -0.000000767 -0.000000659 -0.000000008 35 1 -0.000000235 0.000001935 0.000001227 36 1 0.000000368 0.000001484 0.000000855 37 1 0.000000919 -0.000000183 0.000000104 38 1 0.000001023 -0.000001300 -0.000000597 39 1 -0.000001147 -0.000002255 -0.000001544 40 1 -0.000001041 -0.000001085 -0.000000537 41 1 -0.000000699 -0.000001002 -0.000000410 42 1 -0.000001185 0.000000798 0.000000550 43 1 0.000000109 0.000001858 0.000001140 44 1 0.000002361 0.000000564 0.000001156 45 1 0.000001149 -0.000000108 0.000001013 46 1 -0.000001649 0.000000252 0.000000014 47 1 -0.000001962 0.000001924 0.000000690 48 1 -0.000002002 0.000001365 0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003372 RMS 0.000001204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001659 RMS 0.000000341 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 DE= -1.81D-10 DEPred=-2.21D-10 R= 8.21D-01 Trust test= 8.21D-01 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00212 0.00305 0.00435 0.00658 Eigenvalues --- 0.00785 0.00921 0.01086 0.01213 0.01618 Eigenvalues --- 0.01706 0.01819 0.01862 0.01937 0.01966 Eigenvalues --- 0.02086 0.02112 0.02128 0.02154 0.02174 Eigenvalues --- 0.02194 0.02218 0.02230 0.02251 0.02271 Eigenvalues --- 0.02283 0.02359 0.02418 0.02481 0.02563 Eigenvalues --- 0.02732 0.03392 0.03816 0.04198 0.04498 Eigenvalues --- 0.04554 0.05235 0.05360 0.05535 0.05593 Eigenvalues --- 0.05662 0.05980 0.06380 0.06536 0.07474 Eigenvalues --- 0.07993 0.08446 0.08621 0.09274 0.11288 Eigenvalues --- 0.12979 0.14150 0.14507 0.14887 0.15540 Eigenvalues --- 0.15725 0.15883 0.15942 0.15950 0.15990 Eigenvalues --- 0.15999 0.16028 0.16186 0.17147 0.17759 Eigenvalues --- 0.17945 0.18963 0.19017 0.20327 0.20666 Eigenvalues --- 0.21661 0.22059 0.22460 0.22591 0.22987 Eigenvalues --- 0.23343 0.24097 0.24194 0.24373 0.24811 Eigenvalues --- 0.24962 0.25060 0.25519 0.25864 0.26345 Eigenvalues --- 0.27002 0.28566 0.29088 0.29533 0.30165 Eigenvalues --- 0.30846 0.33086 0.33342 0.33872 0.34373 Eigenvalues --- 0.34532 0.34612 0.34710 0.35268 0.35403 Eigenvalues --- 0.35480 0.35527 0.35556 0.35574 0.35699 Eigenvalues --- 0.35743 0.35862 0.35930 0.36171 0.37254 Eigenvalues --- 0.38091 0.39022 0.39947 0.40806 0.42186 Eigenvalues --- 0.42709 0.43249 0.43464 0.44781 0.45767 Eigenvalues --- 0.46127 0.46667 0.47124 0.47458 0.47816 Eigenvalues --- 0.48223 0.49136 0.49906 0.50401 0.51199 Eigenvalues --- 0.52822 0.53236 0.54048 0.55425 0.59871 Eigenvalues --- 0.63576 0.65243 1.28381 Eigenvalue 1 is 2.08D-07 Eigenvector: D68 D66 D16 D64 D15 1 -0.27451 -0.26561 0.26275 -0.26131 0.23980 D14 D36 D37 D38 D2 1 0.22309 -0.18564 -0.17986 -0.15667 -0.15514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 78 77 76 75 74 RFO step: Lambda=-7.89197905D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.16955 0.05611 0.28681 0.12602 0.36151 Iteration 1 RMS(Cart)= 0.00001346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24658 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54142 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46220 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 -0.00001 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00001 2.93579 R19 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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-0.00001 0.00000 -0.00001 3.10870 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00193 0.00000 0.00000 0.00001 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00239 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00084 0.00000 0.00000 0.00001 0.00001 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00068 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.186475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992893 7.927656 6.677172 2 9 0 -2.007185 10.812274 2.835665 3 9 0 2.411874 9.469707 -0.000245 4 8 0 1.072988 8.393460 4.471034 5 7 0 1.117282 11.169571 5.084511 6 7 0 2.151596 10.906408 5.915054 7 7 0 2.699942 12.550491 4.462594 8 7 0 -0.511363 7.358178 6.486196 9 7 0 3.789781 4.281988 11.978676 10 6 0 3.071503 11.759044 5.503571 11 6 0 1.464382 12.145050 4.227302 12 6 0 -0.104906 10.396114 5.145251 13 6 0 -0.064505 9.169013 4.193344 14 6 0 -1.365185 8.319380 4.372096 15 6 0 -1.373680 7.104164 3.433487 16 6 0 -1.499352 7.859262 5.800300 17 6 0 -2.209250 7.235674 8.040498 18 6 0 -0.890929 7.007128 7.765306 19 6 0 2.997861 4.744339 11.268495 20 6 0 0.109705 6.429035 8.681393 21 6 0 -0.108370 6.398555 10.064215 22 6 0 0.832846 5.843726 10.916372 23 6 0 2.017529 5.316262 10.389658 24 6 0 2.251291 5.348986 9.010572 25 6 0 1.300615 5.902639 8.167355 26 6 0 0.062362 9.652420 2.751275 27 6 0 1.187890 9.325581 1.997024 28 6 0 1.313120 9.799853 0.701467 29 6 0 0.352740 10.600412 0.105762 30 6 0 -0.775800 10.932644 0.846850 31 6 0 -0.899414 10.457756 2.141266 32 1 0 4.042491 11.816329 5.974852 33 1 0 0.795119 12.524405 3.468615 34 1 0 0.904889 7.946724 5.320355 35 1 0 -2.219816 8.956932 4.135773 36 1 0 -2.757763 7.022056 8.945717 37 1 0 -1.011540 6.825709 10.485814 38 1 0 0.658273 5.825597 11.985930 39 1 0 3.170015 4.940483 8.605494 40 1 0 1.475437 5.924298 7.098201 41 1 0 1.961253 8.705613 2.430017 42 1 0 0.485219 10.953988 -0.909458 43 1 0 -1.559171 11.555893 0.432584 44 1 0 -0.946185 11.045186 4.900582 45 1 0 -0.210396 10.061394 6.177542 46 1 0 -0.494449 6.482329 3.614613 47 1 0 -2.270238 6.502735 3.599902 48 1 0 -1.364978 7.426566 2.389911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904062 0.000000 3 F 8.727963 5.419682 0.000000 4 O 4.649237 4.244121 4.789913 0.000000 5 N 5.471757 3.866170 5.515456 2.843433 0.000000 6 N 5.993293 5.175612 6.092834 3.092491 1.352354 7 N 7.660506 5.274973 5.430575 4.464075 2.190556 8 N 2.553188 5.243534 7.421442 2.764572 4.375377 9 N 9.348878 12.642947 13.126524 8.980527 10.104977 10 C 7.268685 5.814393 5.997347 4.048130 2.083763 11 C 6.607237 3.970481 5.091891 3.779818 1.344189 12 C 4.096406 3.020934 5.802460 2.419220 1.447642 13 C 4.035570 2.884026 4.879453 1.404451 2.488580 14 C 2.848905 2.997883 5.891247 2.441304 3.846267 15 C 3.717726 3.809042 5.631761 2.953806 5.045623 16 C 1.733277 4.215120 7.178966 2.944359 4.279868 17 C 1.718020 6.318480 9.539352 4.985441 5.939631 18 C 2.539618 6.326652 8.790711 4.078126 5.342800 19 C 8.191636 11.531823 12.233438 7.951521 9.113827 20 C 3.986086 7.607006 9.482432 4.744892 6.035350 21 C 4.704327 8.679767 10.820211 6.054662 7.004447 22 C 6.078640 9.902024 11.610926 6.935502 7.902919 23 C 6.760641 10.171887 11.196281 6.737315 7.950865 24 C 6.292517 9.279634 9.909639 5.591478 7.111901 25 C 4.975495 7.966993 8.981568 4.463047 6.105580 26 C 5.265175 2.373902 3.622769 2.358796 2.976339 27 C 6.429380 3.622441 2.346912 2.646276 3.596924 28 C 7.599731 4.074827 1.344864 4.030538 4.596254 29 C 7.843489 3.614762 2.351545 4.944189 5.069163 30 C 6.923735 2.342259 3.608189 4.795851 4.647329 31 C 5.599867 1.354632 4.065334 3.685039 3.638192 32 H 8.069180 6.889209 6.623242 4.774458 3.125355 33 H 6.765647 3.344387 4.896741 4.259902 2.133187 34 H 4.127229 4.781761 5.735789 0.974257 3.238437 35 H 2.848819 2.275475 6.230741 3.357448 4.114864 36 H 2.453914 7.229237 10.618210 6.047990 6.864894 37 H 4.432359 8.683824 11.343189 6.555965 7.250869 38 H 6.777358 10.756345 12.650021 7.952330 8.740613 39 H 7.114989 9.724827 9.754352 5.780513 7.443962 40 H 4.914945 7.361398 7.989667 3.627772 5.629930 41 H 6.571690 4.511215 2.587098 2.247711 3.718832 42 H 8.877663 4.500900 2.596490 5.987610 6.031057 43 H 7.363053 2.555090 4.506520 5.765270 5.380807 44 H 4.130894 2.333207 6.146284 3.360539 2.075379 45 H 3.541858 3.867870 6.737318 2.709474 2.045850 46 H 4.208380 4.652263 5.517095 2.615862 5.169963 47 H 3.467307 4.384676 6.609551 3.938385 5.954723 48 H 4.613220 3.474787 4.914457 3.348079 5.237611 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472974 6.431763 0.000000 9 N 9.128752 11.227083 7.624311 0.000000 10 C 1.320052 1.359441 5.759350 9.917121 0.000000 11 C 2.203408 1.321497 5.649807 11.283574 2.088230 12 C 2.438196 3.602018 3.345505 9.962271 3.474989 13 C 3.300595 4.375964 2.955669 9.967443 4.273114 14 C 4.630462 5.868198 2.474337 10.036647 5.726755 15 C 5.748287 6.878658 3.182318 10.375272 6.761125 16 C 4.756857 6.436704 1.302944 8.885053 6.015735 17 C 6.083484 8.071484 2.305142 7.760277 7.401570 18 C 5.280604 7.384521 1.379648 6.862064 6.587642 19 C 8.206497 10.360746 6.482067 1.159855 9.079970 20 C 5.645248 7.872727 2.463315 5.387472 6.876031 21 C 6.530216 8.781293 3.726325 4.831211 7.723077 22 C 7.237613 9.493051 4.871028 3.508701 8.324722 23 C 7.161689 9.377092 5.079540 2.595300 8.154395 24 C 6.362162 8.529189 4.247539 3.509285 7.352595 25 C 5.552903 7.738043 2.868476 4.832042 6.673026 26 C 3.993355 4.276010 4.420672 11.308410 4.589981 27 C 4.333440 4.331902 5.187563 11.482206 4.665363 28 C 5.395275 4.861621 6.538624 12.796723 5.476362 29 C 6.089121 5.319225 7.208932 13.881709 6.153896 30 C 5.852950 5.269897 6.681988 13.747484 6.096698 31 C 4.873543 4.766914 5.351298 12.526105 5.363453 32 H 2.099289 2.151361 6.393291 9.637223 1.080835 33 H 3.231565 2.148727 6.123937 12.219926 3.147817 34 H 3.266141 5.015241 1.926485 8.129338 4.388801 35 H 5.106422 6.101189 3.316522 10.930760 6.141723 36 H 6.955208 8.969311 3.347915 7.718624 8.262431 37 H 6.895606 9.100957 4.065789 5.634877 8.113679 38 H 8.056065 10.295300 5.827857 3.491293 9.113202 39 H 6.623285 8.677374 4.887659 3.492290 7.491622 40 H 5.165118 7.235487 2.525457 5.645566 6.255760 41 H 4.126161 4.411362 4.937813 10.681239 4.472452 42 H 7.025172 6.026007 8.283643 14.884211 6.961603 43 H 6.652000 5.947290 7.440762 14.657191 6.870177 44 H 3.262615 3.968881 4.036988 10.875184 4.124925 45 H 2.522292 4.196037 2.737376 9.113513 3.755944 46 H 5.645003 6.909834 3.002231 9.651616 6.642884 47 H 6.656192 7.875424 3.486563 10.576361 7.732202 48 H 6.074720 6.861064 4.184840 11.331564 6.938848 11 12 13 14 15 11 C 0.000000 12 C 2.522711 0.000000 13 C 3.345959 1.553556 0.000000 14 C 4.760584 2.549293 1.563841 0.000000 15 C 5.839115 3.921334 2.560259 1.535516 0.000000 16 C 5.442979 2.968027 2.521218 1.506478 2.487523 17 C 7.220665 4.774841 4.810231 3.917147 4.684018 18 C 6.668074 4.355198 4.256247 3.668897 4.359716 19 C 10.329593 8.891785 8.888958 8.909401 9.277203 20 C 7.372035 5.318654 5.261217 4.931404 5.495157 21 C 8.340582 6.338510 6.491879 6.137539 6.787154 22 C 9.211362 7.410092 7.553931 7.334014 7.902596 23 C 9.214823 7.603515 7.587678 7.528116 7.942620 24 C 8.347777 6.779814 6.569718 6.589204 6.879313 25 C 7.383667 5.594633 5.322172 5.229830 5.568215 26 C 3.218310 2.512405 1.526218 2.538099 3.003538 27 C 3.605549 3.567729 2.533146 3.629270 3.682358 28 C 4.237256 4.702503 3.806444 4.778978 4.685036 29 C 4.539685 5.064348 4.351015 5.133808 5.126211 30 C 4.232705 4.383401 3.849072 4.427626 4.658906 31 C 3.575757 3.107888 2.562998 3.125091 3.625099 32 H 3.131874 4.461630 5.200910 6.636297 7.615638 33 H 1.080476 2.854956 3.538763 4.813047 5.838145 34 H 4.374213 2.655157 1.924543 2.488233 3.076045 35 H 4.872965 2.750116 2.166486 1.092115 2.154507 36 H 8.144631 5.732841 5.869251 4.953820 5.683935 37 H 8.578727 6.487788 6.781086 6.303465 7.067107 38 H 10.039004 8.262382 8.510301 8.263402 8.883009 39 H 8.601368 7.243086 6.914452 7.064464 7.216393 40 H 6.851273 5.129194 4.619284 4.608384 4.789539 41 H 3.912395 3.807794 2.725391 3.871180 3.833193 42 H 5.363179 6.108925 5.433868 6.185464 6.094081 43 H 4.887624 5.066479 4.698356 5.102196 5.371938 44 H 2.733832 1.090370 2.190336 2.808002 4.226911 45 H 3.309070 1.090317 2.180520 2.761844 4.198604 46 H 6.023190 4.220463 2.781736 2.169498 1.092031 47 H 6.795347 4.715419 3.510908 2.171545 1.092350 48 H 5.800463 4.242392 2.824840 2.173976 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734910 6.613677 5.702213 0.000000 20 C 3.596569 2.537512 1.474678 4.227617 0.000000 21 C 4.716935 3.034782 2.503546 3.719595 1.400244 22 C 5.972916 4.411635 3.775463 2.453555 2.420878 23 C 6.316448 5.202726 4.266776 1.435445 2.792173 24 C 5.538471 4.939339 3.764794 2.453810 2.421004 25 C 4.155857 3.756625 2.486847 3.720131 1.399856 26 C 3.866642 6.243137 5.748638 10.259115 6.749722 27 C 4.882240 7.240984 6.555135 10.498759 7.364323 28 C 6.137913 8.534838 7.909169 11.834638 8.745846 29 C 6.585735 8.991401 8.551434 12.880096 9.539439 30 C 5.874169 8.214069 7.955373 12.694342 9.080015 31 C 4.527761 6.848242 6.598237 11.451559 7.747398 32 H 6.811818 8.020820 7.118481 8.895333 7.198271 33 H 5.697798 7.609141 7.193376 11.234751 8.049620 34 H 2.453237 4.195549 3.175782 7.072211 3.772568 35 H 2.120047 4.267285 4.329110 9.790088 5.699087 36 H 3.489723 1.079778 2.208769 6.611392 2.940053 37 H 4.822887 2.753571 2.729217 4.584756 2.161128 38 H 6.859531 5.077149 4.648624 2.675351 3.403679 39 H 6.179917 5.875680 4.633379 2.675759 3.403975 40 H 3.778625 4.023002 2.686492 4.593629 2.150925 41 H 4.904172 7.143620 6.283717 9.740890 6.905848 42 H 7.650928 10.059211 9.629280 13.898765 10.611345 43 H 6.517748 8.773098 8.654862 13.586051 9.854576 44 H 3.356426 5.095761 4.951324 9.788078 6.059561 45 H 2.579361 3.930740 3.508940 8.030055 4.423320 46 H 2.771823 4.805885 4.202483 8.590620 5.102950 47 H 2.697440 4.501090 4.416729 9.468482 5.611694 48 H 3.440353 5.716499 5.412534 10.249779 6.538539 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407637 1.399686 0.000000 24 C 2.789222 2.426691 1.399140 0.000000 25 C 2.414385 2.789153 2.407579 1.386121 0.000000 26 C 8.005990 9.042599 8.998324 7.905046 6.702839 27 C 8.679133 9.581448 9.338054 8.132280 7.057069 28 C 10.062331 10.964756 10.698589 9.472677 8.421871 29 C 10.818458 11.820569 11.681279 10.510833 9.378530 30 C 10.293845 11.396495 11.419790 10.343446 9.121526 31 C 8.937337 10.064417 10.147881 9.122162 7.867844 32 H 7.956432 8.390020 8.114299 7.365495 6.877258 33 H 9.046783 10.005098 10.067396 9.182612 8.135200 34 H 5.091928 5.978561 5.818516 4.709431 3.527080 35 H 6.793374 8.061472 8.385741 7.534703 6.162451 36 H 2.942631 4.261973 5.272392 5.281477 4.281283 37 H 1.084400 2.133408 3.385696 3.873386 3.401966 38 H 2.146860 1.083862 2.157564 3.408463 3.872990 39 H 3.873196 3.408572 2.157006 1.083982 2.147642 40 H 3.395674 3.872705 3.390761 2.142451 1.083568 41 H 8.239347 9.026733 8.651402 7.392886 6.419513 42 H 11.896463 12.887431 12.720140 11.530050 10.419670 43 H 11.021402 12.176224 12.282879 11.252876 9.998217 44 H 6.996872 8.149225 8.469600 7.717679 6.493512 45 H 5.341632 6.429120 6.724719 6.024346 4.851572 46 H 6.461691 7.448840 7.319220 6.159540 4.928058 47 H 6.817028 7.974594 8.117478 7.144978 5.828613 48 H 7.844158 8.946303 8.938159 7.824762 6.542675 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428897 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390394 0.000000 31 C 1.394880 2.378963 2.720508 2.394059 1.384309 32 H 5.560159 5.493240 6.270903 7.038390 7.091772 33 H 3.049558 3.542925 3.917731 3.899516 3.446032 34 H 3.196783 3.609137 4.993482 5.876982 5.634952 35 H 2.758419 4.040125 4.998660 5.055696 4.099467 36 H 7.296782 8.316173 9.604993 10.031185 9.209371 37 H 8.304617 9.118465 10.487279 11.129022 10.480082 38 H 10.013917 10.597576 11.981762 12.807443 12.337649 39 H 8.132142 8.174948 9.462303 10.593266 10.567497 40 H 5.898427 6.137867 7.480941 8.486501 8.320516 41 H 2.146027 1.081635 2.146001 3.402902 3.867498 42 H 3.908178 3.404863 2.147680 1.083161 2.162231 43 H 3.410119 3.868864 3.377282 2.162213 1.083387 44 H 2.752542 3.992739 4.928273 4.987518 4.058872 45 H 3.461352 4.469156 5.690070 6.121616 5.430933 46 H 3.332397 3.678443 4.770711 5.476164 5.248330 47 H 4.010201 4.743030 5.666777 5.989991 5.425563 48 H 2.668765 3.205894 3.956708 4.270971 3.875661 31 32 33 34 35 31 C 0.000000 32 H 6.400353 0.000000 33 H 2.984013 4.162694 0.000000 34 H 4.434794 5.024615 4.939246 0.000000 35 H 2.823826 7.125647 4.718241 3.491065 0.000000 36 H 7.845894 8.834848 8.538001 5.235769 5.212360 37 H 9.101419 8.414172 9.218473 5.622396 6.806252 38 H 10.990937 9.136457 10.836854 6.999277 8.928249 39 H 9.422675 7.413417 9.462744 4.996040 8.072209 40 H 7.124841 6.524393 7.562945 2.752538 5.623855 41 H 3.367016 5.154993 4.125739 3.169522 4.522621 42 H 3.386794 7.796893 4.661520 6.930392 6.062986 43 H 2.135598 7.884363 3.962093 6.556524 4.572161 44 H 2.821540 5.160969 2.696434 3.633614 2.562787 45 H 4.113803 4.605206 3.796811 2.539775 3.070249 46 H 4.258963 7.389594 6.179885 2.648048 3.061398 47 H 4.432716 8.586339 6.758266 3.889280 2.512526 48 H 3.076798 7.833424 5.640707 3.743042 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336610 0.000000 38 H 4.726913 2.457406 0.000000 39 H 6.291840 4.957326 4.303443 0.000000 40 H 4.747459 4.298083 4.956550 2.472128 0.000000 41 H 8.219356 8.790188 10.065173 7.333064 5.455609 42 H 11.095112 12.212093 13.878810 11.571719 9.507940 43 H 9.719349 11.123938 13.085609 11.529324 9.238732 44 H 5.985859 7.000220 8.945420 8.242382 6.075958 45 H 4.836263 5.447265 7.241127 6.598928 4.561272 46 H 5.816749 6.899181 8.475790 6.380790 4.040698 47 H 5.393062 7.007455 8.908432 7.555987 5.157787 48 H 6.714318 8.125859 9.936811 8.085805 5.700242 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475543 5.984463 4.538677 0.000000 45 H 4.538517 7.176780 6.087468 1.771964 0.000000 46 H 3.518058 6.436047 6.082762 4.762084 4.411235 47 H 4.911906 6.909453 6.005992 4.907011 4.852961 48 H 3.563900 5.172212 4.573859 4.424168 4.756209 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774627 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319171 0.0729736 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4787434614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4362873064 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000020 0.000002 -0.000002 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1364 734. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000224 0.000001943 0.000001188 2 9 0.000001174 0.000001577 0.000001018 3 9 -0.000001091 -0.000000790 -0.000001033 4 8 -0.000000760 -0.000001209 0.000000335 5 7 0.000000659 -0.000001903 0.000000092 6 7 0.000001472 0.000000045 -0.000001038 7 7 0.000003915 -0.000001128 -0.000000005 8 7 -0.000000440 0.000000692 0.000000656 9 7 -0.000000354 -0.000003227 -0.000001998 10 6 0.000002621 -0.000001373 -0.000000650 11 6 0.000001886 -0.000000973 0.000001598 12 6 0.000000526 -0.000000665 0.000000672 13 6 -0.000000616 0.000001430 0.000000153 14 6 -0.000000161 0.000001024 0.000000627 15 6 -0.000001395 0.000001501 0.000000752 16 6 0.000000049 0.000001217 0.000000485 17 6 -0.000000122 0.000001188 0.000000744 18 6 -0.000000552 0.000000376 -0.000000532 19 6 -0.000000927 -0.000001843 -0.000002346 20 6 0.000000062 -0.000000427 -0.000000048 21 6 0.000000743 -0.000001146 0.000000689 22 6 0.000000866 -0.000001151 -0.000001073 23 6 0.000000376 -0.000001793 -0.000001589 24 6 -0.000000456 -0.000002165 0.000000216 25 6 0.000000004 -0.000000710 -0.000000796 26 6 -0.000000061 0.000000507 0.000000547 27 6 -0.000000780 -0.000000372 -0.000000001 28 6 -0.000001766 0.000000148 0.000000061 29 6 -0.000000083 0.000000784 -0.000000151 30 6 -0.000000534 0.000001202 0.000001424 31 6 -0.000001437 0.000001579 0.000000918 32 1 0.000002094 -0.000002263 -0.000001254 33 1 0.000001229 0.000000228 -0.000000092 34 1 -0.000000067 -0.000000170 -0.000000907 35 1 -0.000000398 0.000002093 0.000000926 36 1 0.000000710 0.000001604 0.000000866 37 1 0.000000974 0.000000266 0.000000419 38 1 0.000000757 -0.000001043 -0.000000564 39 1 -0.000001065 -0.000002128 -0.000001663 40 1 -0.000000984 -0.000000965 -0.000000905 41 1 -0.000001149 -0.000000513 -0.000000707 42 1 -0.000001005 0.000000868 0.000000152 43 1 -0.000000073 0.000001904 0.000001200 44 1 0.000000622 0.000001078 0.000000817 45 1 0.000001686 0.000000598 -0.000000154 46 1 -0.000002330 0.000000935 -0.000000033 47 1 -0.000002125 0.000001723 0.000000695 48 1 -0.000001920 0.000001447 0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003915 RMS 0.000001174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001498 RMS 0.000000329 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 DE= 9.41D-11 DEPred=-9.19D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00271 0.00432 0.00473 0.00670 Eigenvalues --- 0.00906 0.00952 0.01107 0.01441 0.01687 Eigenvalues --- 0.01800 0.01854 0.01946 0.01993 0.02089 Eigenvalues --- 0.02119 0.02133 0.02156 0.02168 0.02180 Eigenvalues --- 0.02213 0.02225 0.02235 0.02263 0.02281 Eigenvalues --- 0.02304 0.02370 0.02460 0.02529 0.02697 Eigenvalues --- 0.02820 0.03468 0.03973 0.04231 0.04632 Eigenvalues --- 0.04945 0.05385 0.05503 0.05578 0.05584 Eigenvalues --- 0.05950 0.05988 0.06384 0.06928 0.08056 Eigenvalues --- 0.08222 0.08603 0.08728 0.09352 0.11928 Eigenvalues --- 0.12979 0.14213 0.14787 0.15144 0.15720 Eigenvalues --- 0.15805 0.15864 0.15946 0.15975 0.15990 Eigenvalues --- 0.16007 0.16051 0.16236 0.17534 0.18074 Eigenvalues --- 0.18472 0.19486 0.19697 0.20805 0.21435 Eigenvalues --- 0.22034 0.22312 0.22576 0.23001 0.23142 Eigenvalues --- 0.23814 0.24163 0.24433 0.24857 0.24882 Eigenvalues --- 0.25067 0.25248 0.26281 0.26531 0.27099 Eigenvalues --- 0.27737 0.29060 0.29643 0.30296 0.30430 Eigenvalues --- 0.32122 0.33057 0.33454 0.34005 0.34246 Eigenvalues --- 0.34562 0.34620 0.34705 0.35233 0.35325 Eigenvalues --- 0.35483 0.35504 0.35529 0.35628 0.35648 Eigenvalues --- 0.35769 0.35901 0.36112 0.36199 0.36789 Eigenvalues --- 0.37540 0.39091 0.40081 0.40554 0.42121 Eigenvalues --- 0.42885 0.43115 0.43469 0.45217 0.45784 Eigenvalues --- 0.46164 0.46544 0.47258 0.47659 0.48130 Eigenvalues --- 0.48349 0.48763 0.50235 0.50872 0.51714 Eigenvalues --- 0.52636 0.53495 0.54078 0.55861 0.59502 Eigenvalues --- 0.63092 0.66049 1.28272 Eigenvalue 1 is 5.49D-07 Eigenvector: D75 D76 D2 D73 D36 1 -0.22416 -0.21036 -0.18781 -0.18410 -0.18032 D68 D16 D64 D37 D74 1 -0.17907 0.17477 -0.17428 -0.17095 -0.17031 En-DIIS/RFO-DIIS IScMMF= 0 using points: 79 78 77 76 75 RFO step: Lambda=-6.10908837D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.01587 -0.00891 -0.00925 0.69224 0.31004 Iteration 1 RMS(Cart)= 0.00002192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 -0.00001 -0.00001 3.27541 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54142 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00001 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00001 0.00001 2.73566 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 -0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00001 2.78674 R32 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86068 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 -0.00001 0.00000 -0.00001 1.86024 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00001 1.89711 A21 1.91355 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90808 0.00000 0.00000 0.00000 0.00001 1.90809 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92284 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89868 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 0.00000 0.00000 0.00000 0.00000 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10974 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09959 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09158 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14149 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14190 0.00000 0.00000 -0.00001 -0.00001 3.14190 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12763 0.00000 0.00000 0.00002 0.00002 3.12765 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11307 0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.26406 0.00000 -0.00001 0.00002 0.00000 1.26406 D6 -0.84941 0.00000 -0.00001 0.00002 0.00001 -0.84940 D7 -2.95042 0.00000 -0.00001 0.00002 0.00001 -2.95041 D8 0.00509 0.00000 0.00000 0.00000 0.00000 0.00509 D9 3.08665 0.00000 0.00000 0.00001 0.00001 3.08666 D10 -0.00611 0.00000 0.00000 0.00001 0.00001 -0.00610 D11 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14019 D12 -3.08129 0.00000 0.00000 -0.00001 -0.00001 -3.08130 D13 0.06781 0.00000 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0.00000 0.00001 0.00001 0.00002 2.04342 D51 -1.06627 0.00000 0.00000 0.00000 0.00000 -1.06627 D52 -2.13108 0.00000 0.00001 0.00001 0.00002 -2.13106 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00701 0.00000 0.00000 0.00000 0.00000 1.00701 D55 3.10349 0.00000 0.00000 0.00000 0.00000 3.10349 D56 -1.08917 0.00000 0.00000 0.00000 0.00000 -1.08917 D57 -1.13158 0.00000 0.00000 0.00000 0.00000 -1.13158 D58 0.96490 0.00000 0.00000 0.00000 0.00000 0.96490 D59 3.05543 0.00000 0.00000 0.00000 0.00000 3.05543 D60 3.08497 0.00000 0.00000 0.00000 0.00000 3.08497 D61 -1.10173 0.00000 0.00000 0.00000 0.00000 -1.10173 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36964 0.00000 0.00001 -0.00002 -0.00002 2.36963 D64 -0.78752 0.00000 0.00001 0.00000 0.00001 -0.78751 D65 -1.76462 0.00000 0.00001 -0.00002 -0.00002 -1.76464 D66 1.36141 0.00000 0.00001 0.00000 0.00001 1.36141 D67 0.30961 0.00000 0.00001 -0.00002 -0.00002 0.30960 D68 -2.84755 0.00000 0.00001 0.00000 0.00001 -2.84754 D69 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01465 D70 3.13765 0.00000 0.00000 0.00001 0.00000 3.13765 D71 3.10443 0.00000 0.00001 0.00000 0.00001 3.10444 D72 -0.02645 0.00000 0.00000 0.00000 0.00000 -0.02645 D73 2.83197 0.00000 -0.00001 0.00003 0.00002 2.83199 D74 -0.30742 0.00000 0.00000 0.00002 0.00002 -0.30740 D75 -0.32083 0.00000 0.00000 0.00003 0.00003 -0.32080 D76 2.82297 0.00000 0.00000 0.00003 0.00003 2.82300 D77 3.13257 0.00000 0.00000 0.00000 0.00001 3.13258 D78 -0.02757 0.00000 0.00000 0.00000 0.00000 -0.02757 D79 -0.01122 0.00000 0.00000 0.00001 0.00001 -0.01121 D80 3.11183 0.00000 -0.00001 0.00000 0.00000 3.11183 D81 -3.13621 0.00000 0.00000 0.00001 0.00001 -3.13621 D82 -0.00112 0.00000 0.00000 -0.00001 -0.00001 -0.00112 D83 0.00754 0.00000 0.00000 0.00000 0.00001 0.00755 D84 -3.14054 0.00000 0.00000 -0.00001 -0.00001 -3.14055 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13921 0.00000 0.00000 0.00000 -0.00001 3.13920 D87 -3.11602 0.00000 0.00000 -0.00001 0.00000 -3.11602 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13798 0.00000 0.00001 0.00000 0.00001 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00001 0.00042 D91 0.00604 0.00000 0.00001 0.00000 0.00000 0.00604 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00316 D95 -0.00403 0.00000 0.00000 0.00001 0.00001 -0.00402 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D98 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13508 D99 3.13842 0.00000 0.00000 0.00000 -0.00001 3.13841 D100 0.00334 0.00000 0.00000 0.00001 0.00001 0.00335 D101 -3.10964 0.00000 0.00000 -0.00001 -0.00001 -3.10965 D102 0.02718 0.00000 0.00000 -0.00001 -0.00001 0.02717 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00001 3.13857 D105 -0.02217 0.00000 0.00000 0.00001 0.00001 -0.02216 D106 3.10870 0.00000 0.00000 0.00001 0.00001 3.10871 D107 -3.13279 0.00000 0.00000 0.00000 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00001 0.00001 3.13919 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 -0.00001 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 -0.00001 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00001 0.00001 3.14022 D117 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D118 3.14116 0.00000 0.00000 0.00000 0.00001 3.14117 D119 -3.14035 0.00000 0.00000 -0.00001 -0.00001 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00001 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 -0.00001 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.170833D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992887 7.927681 6.677171 2 9 0 -2.007168 10.812286 2.835667 3 9 0 2.411866 9.469644 -0.000249 4 8 0 1.072985 8.393447 4.471034 5 7 0 1.117278 11.169577 5.084522 6 7 0 2.151591 10.906430 5.915073 7 7 0 2.699924 12.550523 4.462619 8 7 0 -0.511367 7.358176 6.486189 9 7 0 3.789786 4.281980 11.978662 10 6 0 3.071489 11.759082 5.503599 11 6 0 1.464369 12.145065 4.227321 12 6 0 -0.104907 10.396107 5.145262 13 6 0 -0.064504 9.169012 4.193346 14 6 0 -1.365188 8.319385 4.372089 15 6 0 -1.373690 7.104174 3.433474 16 6 0 -1.499356 7.859262 5.800291 17 6 0 -2.209245 7.235705 8.040499 18 6 0 -0.890928 7.007136 7.765301 19 6 0 2.997866 4.744330 11.268481 20 6 0 0.109708 6.429039 8.681387 21 6 0 -0.108367 6.398544 10.064210 22 6 0 0.832852 5.843717 10.916363 23 6 0 2.017534 5.316256 10.389645 24 6 0 2.251297 5.348987 9.010562 25 6 0 1.300623 5.902651 8.167347 26 6 0 0.062369 9.652417 2.751281 27 6 0 1.187890 9.325558 1.997028 28 6 0 1.313120 9.799818 0.701467 29 6 0 0.352749 10.600384 0.105758 30 6 0 -0.775786 10.932634 0.846849 31 6 0 -0.899403 10.457758 2.141269 32 1 0 4.042472 11.816384 5.974886 33 1 0 0.795106 12.524412 3.468630 34 1 0 0.904882 7.946700 5.320347 35 1 0 -2.219817 8.956943 4.135772 36 1 0 -2.757755 7.022109 8.945724 37 1 0 -1.011537 6.825690 10.485815 38 1 0 0.658281 5.825584 11.985920 39 1 0 3.170019 4.940485 8.605480 40 1 0 1.475445 5.924313 7.098194 41 1 0 1.961246 8.705582 2.430021 42 1 0 0.485222 10.953947 -0.909467 43 1 0 -1.559153 11.555883 0.432576 44 1 0 -0.946195 11.045174 4.900610 45 1 0 -0.210375 10.061377 6.177552 46 1 0 -0.494464 6.482330 3.614597 47 1 0 -2.270252 6.502748 3.599885 48 1 0 -1.364986 7.426578 2.389899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904054 0.000000 3 F 8.727940 5.419684 0.000000 4 O 4.649225 4.244120 4.789903 0.000000 5 N 5.471735 3.866157 5.515490 2.843454 0.000000 6 N 5.993279 5.175604 6.092875 3.092527 1.352355 7 N 7.660484 5.274955 5.430652 4.464111 2.190558 8 N 2.553185 5.243530 7.421419 2.764562 4.375379 9 N 9.348882 12.642940 13.126493 8.980514 10.104972 10 C 7.268670 5.814382 5.997413 4.048173 2.083765 11 C 6.607210 3.970462 5.091952 3.779843 1.344188 12 C 4.096376 3.020932 5.802479 2.419227 1.447648 13 C 4.035556 2.884023 4.879450 1.404454 2.488587 14 C 2.848901 2.997881 5.891229 2.441303 3.846271 15 C 3.717732 3.809038 5.631726 2.953806 5.045630 16 C 1.733273 4.215118 7.178944 2.944352 4.279870 17 C 1.718019 6.318469 9.539328 4.985427 5.939605 18 C 2.539618 6.326646 8.790686 4.078113 5.342788 19 C 8.191640 11.531817 12.233407 7.951509 9.113822 20 C 3.986089 7.607001 9.482405 4.744878 6.035341 21 C 4.704333 8.679770 10.820192 6.054655 7.004446 22 C 6.078646 9.902022 11.610901 6.935492 7.902914 23 C 6.760645 10.171881 11.196250 6.737301 7.950859 24 C 6.292522 9.279628 9.909606 5.591464 7.111895 25 C 4.975500 7.966983 8.981532 4.463027 6.105566 26 C 5.265161 2.373900 3.622770 2.358793 2.976344 27 C 6.429362 3.622440 2.346912 2.646269 3.596945 28 C 7.599712 4.074827 1.344866 4.030531 4.596277 29 C 7.843474 3.614763 2.351547 4.944183 5.069179 30 C 6.923722 2.342260 3.608191 4.795846 4.647333 31 C 5.599855 1.354630 4.065337 3.685037 3.638191 32 H 8.069169 6.889198 6.623315 4.774508 3.125358 33 H 6.765617 3.344362 4.896799 4.259918 2.133185 34 H 4.127219 4.781763 5.735774 0.974256 3.238467 35 H 2.848812 2.275476 6.230731 3.357450 4.114861 36 H 2.453912 7.229221 10.618185 6.047974 6.864857 37 H 4.432370 8.683836 11.343179 6.555966 7.250874 38 H 6.777364 10.756345 12.649999 7.952321 8.740609 39 H 7.114993 9.724817 9.754314 5.780497 7.443956 40 H 4.914950 7.361387 7.989627 3.627749 5.629916 41 H 6.571670 4.511215 2.587095 2.247703 3.718861 42 H 8.877646 4.500900 2.596496 5.987605 6.031077 43 H 7.363043 2.555093 4.506521 5.765266 5.380810 44 H 4.130845 2.333215 6.146323 3.360547 2.075384 45 H 3.541843 3.867883 6.737323 2.709466 2.045846 46 H 4.208386 4.652260 5.517056 2.615865 5.169979 47 H 3.467322 4.384674 6.609513 3.938385 5.954730 48 H 4.613227 3.474784 4.914421 3.348083 5.237621 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472989 6.431773 0.000000 9 N 9.128753 11.227088 7.624314 0.000000 10 C 1.320052 1.359441 5.759368 9.917129 0.000000 11 C 2.203405 1.321498 5.649807 11.283570 2.088229 12 C 2.438201 3.602026 3.345492 9.962255 3.474996 13 C 3.300613 4.375979 2.955662 9.967435 4.273134 14 C 4.630479 5.868208 2.474338 10.036650 5.726773 15 C 5.748312 6.878676 3.182323 10.375282 6.761153 16 C 4.756871 6.436711 1.302945 8.885057 6.015749 17 C 6.083465 8.071459 2.305140 7.760283 7.401550 18 C 5.280602 7.384516 1.379646 6.862068 6.587642 19 C 8.206499 10.360751 6.482069 1.159855 9.079979 20 C 5.645247 7.872724 2.463316 5.387473 6.876034 21 C 6.530221 8.781297 3.726331 4.831207 7.723084 22 C 7.237612 9.493051 4.871032 3.508698 8.324725 23 C 7.161691 9.377095 5.079542 2.595299 8.154402 24 C 6.362167 8.529195 4.247542 3.509284 7.352606 25 C 5.552899 7.738040 2.868476 4.832042 6.673028 26 C 3.993367 4.276025 4.420662 11.308395 4.589999 27 C 4.333469 4.331949 5.187546 11.482184 4.665406 28 C 5.395304 4.861673 6.538606 12.796699 5.476408 29 C 6.089141 5.319258 7.208919 13.881689 6.153926 30 C 5.852958 5.269907 6.681977 13.747468 6.096708 31 C 4.873548 4.766916 5.351291 12.526094 5.363458 32 H 2.099291 2.151359 6.393317 9.637241 1.080835 33 H 3.231563 2.148727 6.123931 12.219919 3.147816 34 H 3.266189 5.015283 1.926475 8.129329 4.388852 35 H 5.106429 6.101188 3.316522 10.930761 6.141730 36 H 6.955177 8.969273 3.347912 7.718634 8.262398 37 H 6.895615 9.100964 4.065799 5.634870 8.113688 38 H 8.056064 10.295299 5.827861 3.491288 9.113203 39 H 6.623292 8.677383 4.887661 3.492290 7.491638 40 H 5.165118 7.235486 2.525457 5.645564 6.255766 41 H 4.126203 4.411425 4.937794 10.681214 4.472513 42 H 7.025196 6.026049 8.283627 14.884191 6.961639 43 H 6.652006 5.947293 7.440755 14.657179 6.870182 44 H 3.262615 3.968891 4.036966 10.875161 4.124929 45 H 2.522280 4.196032 2.737362 9.113484 3.755935 46 H 5.645039 6.909864 3.002238 9.651628 6.642925 47 H 6.656216 7.875439 3.486572 10.576378 7.732229 48 H 6.074746 6.861084 4.184845 11.331573 6.938877 11 12 13 14 15 11 C 0.000000 12 C 2.522717 0.000000 13 C 3.345968 1.553557 0.000000 14 C 4.760586 2.549290 1.563840 0.000000 15 C 5.839122 3.921332 2.560259 1.535516 0.000000 16 C 5.442977 2.968018 2.521213 1.506477 2.487522 17 C 7.220636 4.774806 4.810216 3.917145 4.684030 18 C 6.668061 4.355175 4.256236 3.668897 4.359725 19 C 10.329589 8.891770 8.888950 8.909404 9.277213 20 C 7.372025 5.318633 5.261207 4.931406 5.495167 21 C 8.340580 6.338499 6.491876 6.137546 6.787165 22 C 9.211356 7.410077 7.553925 7.334018 7.902607 23 C 9.214817 7.603499 7.587669 7.528119 7.942629 24 C 8.347773 6.779798 6.569710 6.589207 6.879325 25 C 7.383654 5.594609 5.322158 5.229831 5.568227 26 C 3.218321 2.512410 1.526215 2.538093 3.003531 27 C 3.605587 3.567741 2.533142 3.629257 3.682338 28 C 4.237299 4.702518 3.806440 4.778962 4.685008 29 C 4.539716 5.064364 4.351012 5.133795 5.126185 30 C 4.232714 4.383411 3.849068 4.427616 4.658886 31 C 3.575757 3.107893 2.562996 3.125085 3.625089 32 H 3.131873 4.461638 5.200934 6.636320 7.615675 33 H 1.080476 2.854961 3.538765 4.813041 5.838141 34 H 4.374243 2.655169 1.924548 2.488233 3.076041 35 H 4.872959 2.750110 2.166486 1.092115 2.154508 36 H 8.144590 5.732798 5.869233 4.953817 5.683949 37 H 8.578730 6.487785 6.781091 6.303478 7.067122 38 H 10.038998 8.262369 8.510296 8.263407 8.883019 39 H 8.601365 7.243070 6.914442 7.064465 7.216404 40 H 6.851261 5.129171 4.619269 4.608385 4.789552 41 H 3.912443 3.807807 2.725389 3.871168 3.833174 42 H 5.363215 6.108943 5.433866 6.185448 6.094050 43 H 4.887628 5.066490 4.698353 5.102186 5.371918 44 H 2.733842 1.090370 2.190339 2.807992 4.226905 45 H 3.309067 1.090316 2.180519 2.761851 4.198608 46 H 6.023207 4.220466 2.781739 2.169499 1.092031 47 H 6.795352 4.715416 3.510909 2.171546 1.092351 48 H 5.800473 4.242396 2.824845 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226560 1.365993 0.000000 19 C 7.734915 6.613684 5.702217 0.000000 20 C 3.596573 2.537516 1.474680 4.227618 0.000000 21 C 4.716944 3.034787 2.503551 3.719593 1.400246 22 C 5.972923 4.411641 3.775467 2.453553 2.420879 23 C 6.316452 5.202733 4.266780 1.435445 2.792174 24 C 5.538476 4.939348 3.764799 2.453808 2.421006 25 C 4.155859 3.756633 2.486850 3.720130 1.399857 26 C 3.866633 6.243121 5.748625 10.259101 6.749709 27 C 4.882225 7.240964 6.555115 10.498738 7.364302 28 C 6.137896 8.534818 7.909149 11.834614 8.745825 29 C 6.585723 8.991385 8.551419 12.880077 9.539423 30 C 5.874159 8.214054 7.955361 12.694327 9.080002 31 C 4.527755 6.848229 6.598227 11.451548 7.747388 32 H 6.811839 8.020807 7.118489 8.895352 7.198282 33 H 5.697791 7.609109 7.193360 11.234745 8.049607 34 H 2.453232 4.195536 3.175770 7.072202 3.772556 35 H 2.120045 4.267279 4.329108 9.790090 5.699088 36 H 3.489721 1.079777 2.208770 6.611403 2.940060 37 H 4.822902 2.753577 2.729224 4.584751 2.161131 38 H 6.859538 5.077154 4.648628 2.675348 3.403679 39 H 6.179920 5.875689 4.633384 2.675759 3.403977 40 H 3.778626 4.023012 2.686496 4.593628 2.150926 41 H 4.904155 7.143598 6.283695 9.740865 6.905824 42 H 7.650913 10.059193 9.629263 13.898745 10.611328 43 H 6.517741 8.773087 8.654853 13.586041 9.854568 44 H 3.356404 5.095710 4.951289 9.788055 6.059530 45 H 2.579361 3.930709 3.508915 8.030028 4.423293 46 H 2.771823 4.805899 4.202494 8.590632 5.102962 47 H 2.697443 4.501112 4.416745 9.468499 5.611711 48 H 3.440354 5.716510 5.412542 10.249787 6.538549 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426689 1.399138 0.000000 25 C 2.414384 2.789152 2.407577 1.386123 0.000000 26 C 8.005984 9.042588 8.998310 7.905031 6.702820 27 C 8.679120 9.581430 9.338031 8.132257 7.057042 28 C 10.062318 10.964738 10.698566 9.472651 8.421842 29 C 10.818450 11.820556 11.681261 10.510813 9.378506 30 C 10.293841 11.396486 11.419776 10.343430 9.121507 31 C 8.937335 10.064410 10.147870 9.122151 7.867829 32 H 7.956446 8.390030 8.114317 7.365519 6.877271 33 H 9.046779 10.005090 10.067387 9.182604 8.135183 34 H 5.091925 5.978554 5.818506 4.709419 3.527060 35 H 6.793380 8.061475 8.385743 7.534705 6.162451 36 H 2.942635 4.261981 5.272403 5.281491 4.281295 37 H 1.084399 2.133404 3.385692 3.873385 3.401967 38 H 2.146859 1.083862 2.157563 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395675 3.872703 3.390759 2.142451 1.083568 41 H 8.239330 9.026712 8.651376 7.392859 6.419482 42 H 11.896455 12.887418 12.720121 11.530029 10.419646 43 H 11.021402 12.176219 12.282869 11.252863 9.998202 44 H 6.996849 8.149199 8.469575 7.717655 6.493482 45 H 5.341616 6.429098 6.724692 6.024317 4.851536 46 H 6.461703 7.448851 7.319231 6.159554 4.928073 47 H 6.817046 7.974611 8.117495 7.144998 5.828634 48 H 7.844170 8.946313 8.938167 7.824772 6.542685 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443014 2.785969 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384308 32 H 5.560180 5.493287 6.270953 7.038421 7.091783 33 H 3.049565 3.542959 3.917773 3.899548 3.446040 34 H 3.196780 3.609126 4.993471 5.876975 5.634947 35 H 2.758418 4.040119 4.998652 5.055690 4.099462 36 H 7.296763 8.316151 9.604971 10.031166 9.209353 37 H 8.304618 9.118461 10.487275 11.129024 10.480087 38 H 10.013907 10.597560 11.981746 12.807433 12.337642 39 H 8.132125 8.174921 9.462273 10.593241 10.567477 40 H 5.898407 6.137837 7.480909 8.486474 8.320494 41 H 2.146029 1.081635 2.146001 3.402902 3.867498 42 H 3.908178 3.404865 2.147682 1.083161 2.162231 43 H 3.410118 3.868864 3.377280 2.162212 1.083387 44 H 2.752560 3.992766 4.928307 4.987555 4.058901 45 H 3.461354 4.469155 5.690075 6.121627 5.430945 46 H 3.332391 3.678422 4.770682 5.476138 5.248311 47 H 4.010195 4.743011 5.666749 5.989965 5.425543 48 H 2.668763 3.205877 3.956680 4.270943 3.875640 31 32 33 34 35 31 C 0.000000 32 H 6.400360 0.000000 33 H 2.984009 4.162692 0.000000 34 H 4.434794 5.024674 4.939267 0.000000 35 H 2.823824 7.125658 4.718228 3.491067 0.000000 36 H 7.845877 8.834820 8.537958 5.235756 5.212352 37 H 9.101426 8.414186 9.218475 5.622400 6.806264 38 H 10.990932 9.136464 10.836847 6.999272 8.928253 39 H 9.422660 7.413447 9.462737 4.996026 8.072209 40 H 7.124825 6.524412 7.562929 2.752513 5.623855 41 H 3.367018 5.155061 4.125779 3.169510 4.522616 42 H 3.386794 7.796931 4.661558 6.930385 6.062977 43 H 2.135598 7.884368 3.962096 6.556522 4.572157 44 H 2.821562 5.160971 2.696450 3.633622 2.562772 45 H 4.113813 4.605196 3.796814 2.539775 3.070259 46 H 4.258955 7.389647 6.179891 2.648043 3.061400 47 H 4.432707 8.586376 6.758261 3.889275 2.512527 48 H 3.076790 7.833462 5.640706 3.743040 2.474030 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.726919 2.457401 0.000000 39 H 6.291855 4.957325 4.303441 0.000000 40 H 4.747474 4.298085 4.956548 2.472127 0.000000 41 H 8.219334 8.790179 10.065153 7.333033 5.455575 42 H 11.095091 12.212094 13.878799 11.571693 9.507912 43 H 9.719334 11.123948 13.085607 11.529307 9.238714 44 H 5.985796 7.000202 8.945395 8.242361 6.075930 45 H 4.836225 5.447262 7.241109 6.598896 4.561235 46 H 5.816766 6.899196 8.475801 6.380803 4.040715 47 H 5.393088 7.007474 8.908448 7.556005 5.157810 48 H 6.714331 8.125875 9.936821 8.085814 5.700254 41 42 43 44 45 41 H 0.000000 42 H 4.287887 0.000000 43 H 4.950477 2.518507 0.000000 44 H 4.475568 5.984502 4.538708 0.000000 45 H 4.538513 7.176794 6.087487 1.771967 0.000000 46 H 3.518036 6.436015 6.082742 4.762083 4.411238 47 H 4.911887 6.909419 6.005970 4.907000 4.852968 48 H 3.563886 5.172177 4.573836 4.424171 4.756217 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771167 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319159 0.0729737 0.0655468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4787051238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4362489948 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000017 -0.000002 0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 2953 902. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3656 3549. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001011 0.000001884 0.000001920 2 9 0.000000239 0.000002087 0.000001319 3 9 -0.000001888 -0.000000006 -0.000000469 4 8 -0.000001177 0.000000947 -0.000000523 5 7 -0.000000520 -0.000002854 0.000001250 6 7 0.000001330 -0.000000419 -0.000000693 7 7 0.000002623 -0.000001349 0.000000373 8 7 -0.000000253 -0.000000124 -0.000000772 9 7 0.000000157 -0.000003634 -0.000001694 10 6 0.000002195 -0.000001723 -0.000001402 11 6 0.000002299 -0.000000338 -0.000000362 12 6 0.000004431 0.000000397 -0.000000026 13 6 0.000000502 0.000000321 0.000001722 14 6 -0.000000670 0.000000635 0.000000562 15 6 -0.000001902 0.000000573 0.000000085 16 6 0.000001209 0.000001732 0.000001958 17 6 0.000000461 0.000000633 0.000000300 18 6 -0.000000174 0.000000827 0.000000937 19 6 -0.000000898 -0.000001545 -0.000002239 20 6 -0.000000360 -0.000000285 0.000000210 21 6 0.000000732 0.000000165 -0.000000666 22 6 0.000000141 -0.000001485 -0.000000564 23 6 0.000000893 -0.000002245 -0.000000434 24 6 -0.000001003 -0.000000933 -0.000002029 25 6 -0.000000547 -0.000002075 -0.000000596 26 6 0.000000320 0.000000637 -0.000000754 27 6 -0.000001107 0.000000230 -0.000000011 28 6 -0.000000575 -0.000000594 -0.000000847 29 6 -0.000001299 0.000000758 0.000000883 30 6 -0.000000386 0.000001276 0.000000326 31 6 0.000000205 0.000000948 0.000000689 32 1 0.000002129 -0.000002768 -0.000001015 33 1 0.000001160 0.000000236 -0.000000150 34 1 -0.000000763 -0.000000088 0.000000063 35 1 -0.000000006 0.000001686 0.000000852 36 1 0.000000405 0.000001156 0.000001387 37 1 0.000000581 0.000000425 0.000000195 38 1 0.000000767 -0.000001093 -0.000000515 39 1 -0.000001004 -0.000002184 -0.000001642 40 1 -0.000000976 -0.000000696 -0.000000905 41 1 -0.000001367 -0.000000313 -0.000000690 42 1 -0.000000607 0.000000965 0.000000078 43 1 -0.000000122 0.000002084 0.000001328 44 1 0.000000996 0.000000888 0.000000701 45 1 0.000000768 0.000000287 0.000000286 46 1 -0.000002157 0.000001143 0.000000139 47 1 -0.000001915 0.000002117 0.000000886 48 1 -0.000001858 0.000001713 0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004431 RMS 0.000001242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002485 RMS 0.000000419 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 DE= -6.41D-11 DEPred=-1.17D-10 R= 5.48D-01 Trust test= 5.48D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00271 0.00437 0.00615 0.00763 Eigenvalues --- 0.00894 0.00993 0.01534 0.01598 0.01696 Eigenvalues --- 0.01825 0.01914 0.01946 0.02005 0.02054 Eigenvalues --- 0.02106 0.02142 0.02160 0.02169 0.02192 Eigenvalues --- 0.02202 0.02226 0.02231 0.02256 0.02273 Eigenvalues --- 0.02285 0.02402 0.02500 0.02540 0.02700 Eigenvalues --- 0.02740 0.03478 0.03769 0.04500 0.04769 Eigenvalues --- 0.04967 0.05230 0.05371 0.05512 0.05612 Eigenvalues --- 0.05857 0.06155 0.06289 0.06968 0.07434 Eigenvalues --- 0.08144 0.08500 0.09243 0.09271 0.11905 Eigenvalues --- 0.14327 0.14458 0.15020 0.15147 0.15672 Eigenvalues --- 0.15822 0.15851 0.15950 0.15981 0.15984 Eigenvalues --- 0.16007 0.16050 0.16227 0.17438 0.17767 Eigenvalues --- 0.18514 0.19426 0.20046 0.21173 0.21678 Eigenvalues --- 0.22055 0.22493 0.22780 0.23099 0.23221 Eigenvalues --- 0.23953 0.24170 0.24619 0.24775 0.24899 Eigenvalues --- 0.25109 0.25408 0.26299 0.26670 0.27057 Eigenvalues --- 0.28443 0.29303 0.30104 0.30469 0.32589 Eigenvalues --- 0.32924 0.33380 0.33738 0.34105 0.34462 Eigenvalues --- 0.34554 0.34685 0.34808 0.35303 0.35476 Eigenvalues --- 0.35487 0.35518 0.35543 0.35618 0.35650 Eigenvalues --- 0.35767 0.36057 0.36297 0.36894 0.37641 Eigenvalues --- 0.37941 0.39521 0.40226 0.40580 0.42062 Eigenvalues --- 0.43028 0.43108 0.43704 0.44984 0.45909 Eigenvalues --- 0.46104 0.46797 0.47388 0.47531 0.47958 Eigenvalues --- 0.48390 0.48961 0.50193 0.50876 0.51920 Eigenvalues --- 0.52816 0.53331 0.54210 0.56059 0.60014 Eigenvalues --- 0.63869 0.66350 1.28421 Eigenvalue 1 is 8.45D-07 Eigenvector: D76 D65 D74 D75 D67 1 -0.28770 0.27652 -0.27586 -0.27177 0.27065 D63 D66 D73 D68 D64 1 0.26935 0.26382 -0.25994 0.25795 0.25665 En-DIIS/RFO-DIIS IScMMF= 0 using points: 80 79 78 77 76 RFO step: Lambda=-8.78697568D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.20283 0.24953 0.22554 0.07465 0.24745 Iteration 1 RMS(Cart)= 0.00001632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27541 0.00000 0.00001 0.00000 0.00001 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73566 0.00000 -0.00001 0.00000 -0.00001 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86068 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86024 0.00000 0.00001 0.00000 0.00001 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89711 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 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Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.383832D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992889 7.927660 6.677173 2 9 0 -2.007179 10.812279 2.835666 3 9 0 2.411868 9.469683 -0.000251 4 8 0 1.072987 8.393456 4.471033 5 7 0 1.117281 11.169574 5.084511 6 7 0 2.151595 10.906423 5.915057 7 7 0 2.699937 12.550505 4.462595 8 7 0 -0.511361 7.358178 6.486195 9 7 0 3.789766 4.281968 11.978681 10 6 0 3.071499 11.759063 5.503575 11 6 0 1.464378 12.145055 4.227302 12 6 0 -0.104904 10.396112 5.145252 13 6 0 -0.064504 9.169013 4.193344 14 6 0 -1.365186 8.319383 4.372095 15 6 0 -1.373686 7.104168 3.433485 16 6 0 -1.499350 7.859264 5.800299 17 6 0 -2.209246 7.235677 8.040497 18 6 0 -0.890926 7.007128 7.765304 19 6 0 2.997854 4.744329 11.268497 20 6 0 0.109709 6.429035 8.681392 21 6 0 -0.108369 6.398548 10.064214 22 6 0 0.832845 5.843719 10.916370 23 6 0 2.017530 5.316259 10.389658 24 6 0 2.251298 5.348990 9.010575 25 6 0 1.300625 5.902646 8.167356 26 6 0 0.062363 9.652418 2.751275 27 6 0 1.187886 9.325570 1.997022 28 6 0 1.313116 9.799839 0.701464 29 6 0 0.352743 10.600406 0.105760 30 6 0 -0.775796 10.932644 0.846850 31 6 0 -0.899412 10.457757 2.141266 32 1 0 4.042484 11.816355 5.974858 33 1 0 0.795114 12.524405 3.468612 34 1 0 0.904889 7.946720 5.320352 35 1 0 -2.219816 8.956938 4.135775 36 1 0 -2.757756 7.022064 8.945719 37 1 0 -1.011540 6.825700 10.485813 38 1 0 0.658269 5.825587 11.985927 39 1 0 3.170024 4.940491 8.605498 40 1 0 1.475450 5.924311 7.098203 41 1 0 1.961246 8.705598 2.430014 42 1 0 0.485223 10.953983 -0.909460 43 1 0 -1.559164 11.555897 0.432584 44 1 0 -0.946190 11.045180 4.900592 45 1 0 -0.210383 10.061389 6.177543 46 1 0 -0.494458 6.482330 3.614609 47 1 0 -2.270246 6.502741 3.599900 48 1 0 -1.364985 7.426570 2.389909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904063 0.000000 3 F 8.727957 5.419683 0.000000 4 O 4.649234 4.244119 4.789911 0.000000 5 N 5.471753 3.866162 5.515468 2.843440 0.000000 6 N 5.993293 5.175607 6.092851 3.092508 1.352354 7 N 7.660504 5.274966 5.430602 4.464089 2.190559 8 N 2.553188 5.243534 7.421435 2.764568 4.375379 9 N 9.348875 12.642953 13.126530 8.980535 10.104993 10 C 7.268685 5.814388 5.997372 4.048148 2.083765 11 C 6.607232 3.970472 5.091911 3.779826 1.344189 12 C 4.096400 3.020932 5.802466 2.419221 1.447643 13 C 4.035568 2.884024 4.879453 1.404452 2.488582 14 C 2.848903 2.997883 5.891243 2.441303 3.846267 15 C 3.717724 3.809040 5.631752 2.953807 5.045625 16 C 1.733276 4.215120 7.178959 2.944355 4.279867 17 C 1.718019 6.318480 9.539345 4.985437 5.939629 18 C 2.539618 6.326653 8.790704 4.078123 5.342800 19 C 8.191633 11.531826 12.233439 7.951526 9.113837 20 C 3.986087 7.607007 9.482426 4.744890 6.035351 21 C 4.704326 8.679770 10.820209 6.054663 7.004453 22 C 6.078639 9.902026 11.610924 6.935503 7.902925 23 C 6.760641 10.171889 11.196278 6.737316 7.950870 24 C 6.292520 9.279636 9.909635 5.591479 7.111904 25 C 4.975499 7.966993 8.981560 4.463044 6.105578 26 C 5.265172 2.373901 3.622769 2.358794 2.976341 27 C 6.429375 3.622440 2.346912 2.646274 3.596933 28 C 7.599727 4.074827 1.344865 4.030536 4.596262 29 C 7.843488 3.614762 2.351546 4.944187 5.069165 30 C 6.923734 2.342259 3.608190 4.795849 4.647326 31 C 5.599866 1.354631 4.065336 3.685038 3.638190 32 H 8.069181 6.889203 6.623269 4.774478 3.125357 33 H 6.765641 3.344374 4.896757 4.259906 2.133187 34 H 4.127228 4.781761 5.735784 0.974256 3.238445 35 H 2.848818 2.275476 6.230739 3.357448 4.114861 36 H 2.453914 7.229236 10.618203 6.047985 6.864888 37 H 4.432358 8.683828 11.343188 6.555966 7.250875 38 H 6.777355 10.756347 12.650020 7.952332 8.740621 39 H 7.114992 9.724828 9.754347 5.780513 7.443963 40 H 4.914950 7.361397 7.989656 3.627765 5.629923 41 H 6.571683 4.511215 2.587097 2.247709 3.718846 42 H 8.877663 4.500901 2.596492 5.987609 6.031058 43 H 7.363054 2.555090 4.506521 5.765268 5.380801 44 H 4.130877 2.333209 6.146300 3.360541 2.075382 45 H 3.541859 3.867875 6.737318 2.709467 2.045846 46 H 4.208378 4.652262 5.517085 2.615865 5.169969 47 H 3.467307 4.384675 6.609541 3.938386 5.954725 48 H 4.613220 3.474785 4.914447 3.348081 5.237614 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472983 6.431769 0.000000 9 N 9.128776 11.227109 7.624314 0.000000 10 C 1.320052 1.359440 5.759359 9.917150 0.000000 11 C 2.203405 1.321498 5.649808 11.283592 2.088229 12 C 2.438197 3.602022 3.345501 9.962277 3.474992 13 C 3.300603 4.375970 2.955668 9.967451 4.273123 14 C 4.630470 5.868203 2.474338 10.036652 5.726763 15 C 5.748300 6.878667 3.182320 10.375279 6.761138 16 C 4.756862 6.436707 1.302944 8.885054 6.015740 17 C 6.083486 8.071484 2.305141 7.760272 7.401572 18 C 5.280610 7.384525 1.379647 6.862063 6.587649 19 C 8.206514 10.360764 6.482068 1.159855 9.079991 20 C 5.645255 7.872732 2.463316 5.387470 6.876039 21 C 6.530228 8.781303 3.726327 4.831206 7.723089 22 C 7.237624 9.493062 4.871030 3.508696 8.324735 23 C 7.161701 9.377103 5.079542 2.595298 8.154409 24 C 6.362172 8.529197 4.247542 3.509284 7.352606 25 C 5.552907 7.738045 2.868478 4.832041 6.673031 26 C 3.993362 4.276017 4.420670 11.308417 4.589990 27 C 4.333455 4.331923 5.187557 11.482213 4.665383 28 C 5.395288 4.861640 6.538619 12.796731 5.476380 29 C 6.089126 5.319231 7.208930 13.881716 6.153903 30 C 5.852950 5.269896 6.681986 13.747490 6.096698 31 C 4.873545 4.766914 5.351297 12.526112 5.363455 32 H 2.099290 2.151360 6.393302 9.637258 1.080835 33 H 3.231563 2.148728 6.123936 12.219942 3.147817 34 H 3.266159 5.015255 1.926483 8.129345 4.388819 35 H 5.106424 6.101189 3.316523 10.930763 6.141726 36 H 6.955205 8.969307 3.347913 7.718615 8.262429 37 H 6.895617 9.100967 4.065791 5.634871 8.113690 38 H 8.056077 10.295312 5.827858 3.491287 9.113216 39 H 6.623293 8.677380 4.887663 3.492291 7.491632 40 H 5.165118 7.235485 2.525460 5.645565 6.255761 41 H 4.126184 4.411390 4.937806 10.681247 4.472481 42 H 7.025176 6.026012 8.283640 14.884219 6.961608 43 H 6.651996 5.947282 7.440762 14.657198 6.870171 44 H 3.262615 3.968889 4.036979 10.875185 4.124929 45 H 2.522285 4.196035 2.737372 9.113512 3.755939 46 H 5.645021 6.909847 3.002233 9.651625 6.642903 47 H 6.656204 7.875431 3.486567 10.576367 7.732214 48 H 6.074732 6.861073 4.184843 11.331572 6.938861 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345962 1.553554 0.000000 14 C 4.760584 2.549291 1.563840 0.000000 15 C 5.839118 3.921332 2.560260 1.535516 0.000000 16 C 5.442978 2.968023 2.521216 1.506478 2.487523 17 C 7.220662 4.774835 4.810228 3.917146 4.684017 18 C 6.668074 4.355194 4.256245 3.668897 4.359717 19 C 10.329604 8.891787 8.888963 8.909404 9.277209 20 C 7.372037 5.318650 5.261217 4.931406 5.495161 21 C 8.340588 6.338510 6.491881 6.137541 6.787157 22 C 9.211368 7.410092 7.553933 7.334016 7.902600 23 C 9.214828 7.603514 7.587680 7.528119 7.942626 24 C 8.347780 6.779811 6.569721 6.589209 6.879323 25 C 7.383665 5.594627 5.322171 5.229834 5.568225 26 C 3.218314 2.512407 1.526217 2.538097 3.003535 27 C 3.605565 3.567734 2.533145 3.629265 3.682351 28 C 4.237270 4.702508 3.806443 4.778973 4.685028 29 C 4.539690 5.064352 4.351014 5.133806 5.126207 30 C 4.232703 4.383403 3.849071 4.427625 4.658903 31 C 3.575755 3.107889 2.562997 3.125090 3.625096 32 H 3.131873 4.461633 5.200920 6.636306 7.615654 33 H 1.080477 2.854959 3.538762 4.813044 5.838142 34 H 4.374221 2.655158 1.924545 2.488234 3.076047 35 H 4.872961 2.750112 2.166485 1.092115 2.154507 36 H 8.144625 5.732833 5.869248 4.953819 5.683935 37 H 8.578733 6.487790 6.781088 6.303467 7.067109 38 H 10.039012 8.262383 8.510303 8.263403 8.883011 39 H 8.601370 7.243083 6.914454 7.064470 7.216406 40 H 6.851267 5.129185 4.619282 4.608389 4.789551 41 H 3.912415 3.807799 2.725391 3.871175 3.833185 42 H 5.363182 6.108929 5.433868 6.185463 6.094078 43 H 4.887616 5.066479 4.698355 5.102196 5.371936 44 H 2.733840 1.090371 2.190336 2.807995 4.226906 45 H 3.309068 1.090316 2.180518 2.761846 4.198605 46 H 6.023196 4.220463 2.781738 2.169497 1.092031 47 H 6.795349 4.715417 3.510909 2.171545 1.092350 48 H 5.800466 4.242392 2.824842 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734911 6.613674 5.702212 0.000000 20 C 3.596570 2.537512 1.474679 4.227615 0.000000 21 C 4.716936 3.034781 2.503548 3.719591 1.400245 22 C 5.972917 4.411634 3.775463 2.453552 2.420878 23 C 6.316449 5.202726 4.266777 1.435443 2.792172 24 C 5.538475 4.939341 3.764796 2.453808 2.421005 25 C 4.155860 3.756628 2.486849 3.720129 1.399857 26 C 3.866639 6.243134 5.748635 10.259119 6.749720 27 C 4.882234 7.240978 6.555129 10.498762 7.364318 28 C 6.137908 8.534833 7.909164 11.834640 8.745842 29 C 6.585734 8.991399 8.551431 12.880099 9.539437 30 C 5.874168 8.214067 7.955371 12.694344 9.080013 31 C 4.527760 6.848240 6.598236 11.451562 7.747397 32 H 6.811825 8.020824 7.118490 8.895359 7.198282 33 H 5.697795 7.609137 7.193375 11.234761 8.049620 34 H 2.453235 4.195546 3.175779 7.072215 3.772567 35 H 2.120047 4.267284 4.329110 9.790091 5.699089 36 H 3.489722 1.079778 2.208768 6.611385 2.940052 37 H 4.822888 2.753570 2.729218 4.584751 2.161129 38 H 6.859530 5.077146 4.648624 2.675348 3.403678 39 H 6.179921 5.875683 4.633381 2.675759 3.403976 40 H 3.778629 4.023007 2.686494 4.593628 2.150926 41 H 4.904165 7.143613 6.283710 9.740893 6.905842 42 H 7.650927 10.059209 9.629277 13.898768 10.611343 43 H 6.517748 8.773098 8.654861 13.586054 9.854576 44 H 3.356414 5.095746 4.951312 9.788075 6.059551 45 H 2.579360 3.930738 3.508936 8.030051 4.423314 46 H 2.771822 4.805884 4.202484 8.590628 5.102955 47 H 2.697442 4.501091 4.416732 9.468488 5.611700 48 H 3.440355 5.716499 5.412535 10.249785 6.538544 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386121 0.000000 26 C 8.005991 9.042600 8.998325 7.905047 6.702836 27 C 8.679132 9.581447 9.338052 8.132279 7.057063 28 C 10.062330 10.964755 10.698588 9.472674 8.421865 29 C 10.818459 11.820570 11.681279 10.510833 9.378527 30 C 10.293846 11.396495 11.419791 10.343446 9.121524 31 C 8.937339 10.064418 10.147882 9.122164 7.867843 32 H 7.956447 8.390036 8.114317 7.365509 6.877266 33 H 9.046788 10.005104 10.067400 9.182614 8.135197 34 H 5.091930 5.978563 5.818518 4.709433 3.527077 35 H 6.793376 8.061473 8.385744 7.534708 6.162455 36 H 2.942627 4.261969 5.272389 5.281477 4.281285 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147641 40 H 3.395675 3.872704 3.390760 2.142451 1.083569 41 H 8.239345 9.026732 8.651400 7.392884 6.419506 42 H 11.896464 12.887432 12.720140 11.530050 10.419667 43 H 11.021404 12.176225 12.282880 11.252877 9.998216 44 H 6.996865 8.149217 8.469593 7.717672 6.493502 45 H 5.341631 6.429117 6.724713 6.024338 4.851560 46 H 6.461694 7.448844 7.319228 6.159552 4.928069 47 H 6.817032 7.974599 8.117486 7.144992 5.828627 48 H 7.844162 8.946307 8.938166 7.824772 6.542684 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378963 2.720508 2.394060 1.384308 32 H 5.560169 5.493261 6.270922 7.038397 7.091772 33 H 3.049559 3.542936 3.917742 3.899518 3.446026 34 H 3.196782 3.609133 4.993479 5.876980 5.634950 35 H 2.758419 4.040122 4.998658 5.055697 4.099467 36 H 7.296779 8.316167 9.604987 10.031183 9.209369 37 H 8.304618 9.118465 10.487279 11.129024 10.480084 38 H 10.013918 10.597576 11.981762 12.807444 12.337650 39 H 8.132142 8.174946 9.462300 10.593265 10.567497 40 H 5.898422 6.137859 7.480932 8.486496 8.320512 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752550 3.992751 4.928288 4.987531 4.058882 45 H 3.461352 4.469155 5.690070 6.121617 5.430935 46 H 3.332395 3.678435 4.770703 5.476160 5.248327 47 H 4.010199 4.743023 5.666770 5.989988 5.425560 48 H 2.668764 3.205887 3.956700 4.270967 3.875658 31 32 33 34 35 31 C 0.000000 32 H 6.400356 0.000000 33 H 2.984008 4.162694 0.000000 34 H 4.434794 5.024635 4.939251 0.000000 35 H 2.823826 7.125651 4.718234 3.491067 0.000000 36 H 7.845892 8.834846 8.537994 5.235766 5.212359 37 H 9.101422 8.414185 9.218479 5.622399 6.806254 38 H 10.990938 9.136475 10.836861 6.999280 8.928249 39 H 9.422676 7.413431 9.462745 4.996041 8.072214 40 H 7.124839 6.524397 7.562939 2.752532 5.623860 41 H 3.367017 5.155025 4.125754 3.169518 4.522618 42 H 3.386795 7.796899 4.661521 6.930390 6.062987 43 H 2.135598 7.884358 3.962082 6.556523 4.572163 44 H 2.821549 5.160971 2.696445 3.633614 2.562777 45 H 4.113806 4.605200 3.796812 2.539770 3.070252 46 H 4.258961 7.389618 6.179886 2.648051 3.061398 47 H 4.432714 8.586355 6.758263 3.889282 2.512526 48 H 3.076796 7.833440 5.640704 3.743044 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726906 2.457404 0.000000 39 H 6.291841 4.957326 4.303442 0.000000 40 H 4.747464 4.298084 4.956549 2.472128 0.000000 41 H 8.219348 8.790187 10.065173 7.333060 5.455598 42 H 11.095109 12.212095 13.878811 11.571718 9.507935 43 H 9.719349 11.123941 13.085610 11.529325 9.238730 44 H 5.985840 7.000212 8.945413 8.242376 6.075947 45 H 4.836259 5.447268 7.241126 6.598917 4.561257 46 H 5.816749 6.899183 8.475793 6.380804 4.040712 47 H 5.393064 7.007456 8.908434 7.556002 5.157805 48 H 6.714319 8.125862 9.936814 8.085817 5.700254 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475555 5.984477 4.538686 0.000000 45 H 4.538515 7.176782 6.087472 1.771965 0.000000 46 H 3.518049 6.436043 6.082760 4.762081 4.411235 47 H 4.911898 6.909449 6.005990 4.907003 4.852963 48 H 3.563893 5.172208 4.573857 4.424167 4.756211 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319170 0.0729735 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4783388264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4358826883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000008 0.000000 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 2738 2722. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 2928 901. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000307 0.000001908 0.000001226 2 9 0.000000488 0.000001841 0.000001263 3 9 -0.000001573 -0.000000642 -0.000000730 4 8 -0.000000408 -0.000000445 -0.000000318 5 7 0.000001480 -0.000000594 0.000000002 6 7 0.000001775 -0.000001166 -0.000000348 7 7 0.000002250 -0.000001347 -0.000000253 8 7 -0.000000404 0.000000527 0.000000102 9 7 0.000000009 -0.000003043 -0.000002019 10 6 0.000002037 -0.000001682 -0.000000642 11 6 0.000001776 -0.000000486 0.000000045 12 6 0.000000900 0.000000261 0.000000392 13 6 -0.000000120 0.000000486 0.000000319 14 6 -0.000000556 0.000001190 0.000000663 15 6 -0.000001697 0.000001377 0.000000489 16 6 -0.000000306 0.000001010 0.000000390 17 6 0.000000140 0.000001418 0.000000954 18 6 -0.000000135 0.000000332 0.000000333 19 6 -0.000000238 -0.000002464 -0.000001603 20 6 -0.000000031 -0.000000314 -0.000000234 21 6 0.000000442 -0.000000469 -0.000000004 22 6 0.000000536 -0.000001078 -0.000000601 23 6 -0.000000040 -0.000001839 -0.000001113 24 6 -0.000000607 -0.000001826 -0.000001098 25 6 -0.000000489 -0.000000902 -0.000000755 26 6 -0.000000339 0.000000582 0.000000269 27 6 -0.000000773 -0.000000009 -0.000000281 28 6 -0.000001081 0.000000161 -0.000000105 29 6 -0.000000804 0.000000673 0.000000225 30 6 -0.000000295 0.000001390 0.000000770 31 6 -0.000000216 0.000001363 0.000000872 32 1 0.000002224 -0.000002378 -0.000000982 33 1 0.000001717 -0.000000006 0.000000345 34 1 -0.000000462 -0.000000363 -0.000000333 35 1 -0.000000205 0.000001836 0.000001085 36 1 0.000000451 0.000001490 0.000001015 37 1 0.000000926 0.000000102 0.000000287 38 1 0.000000881 -0.000001133 -0.000000542 39 1 -0.000001041 -0.000002224 -0.000001631 40 1 -0.000000997 -0.000000954 -0.000000859 41 1 -0.000001099 -0.000000594 -0.000000633 42 1 -0.000001011 0.000000771 0.000000265 43 1 -0.000000089 0.000001895 0.000001177 44 1 0.000001355 0.000000923 0.000000879 45 1 0.000001251 0.000000227 0.000000421 46 1 -0.000002006 0.000000770 0.000000027 47 1 -0.000002009 0.000001920 0.000000748 48 1 -0.000001913 0.000001505 0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003043 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000497 RMS 0.000000077 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 DE= -3.05D-11 DEPred=-1.38D-10 R= 2.20D-01 Trust test= 2.20D-01 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00000 0.00001 0.00060 0.00285 0.00469 Eigenvalues --- 0.00525 0.00653 0.00853 0.01008 0.01229 Eigenvalues --- 0.01336 0.01614 0.01766 0.01858 0.01965 Eigenvalues --- 0.02046 0.02094 0.02133 0.02144 0.02158 Eigenvalues --- 0.02163 0.02194 0.02205 0.02229 0.02242 Eigenvalues --- 0.02268 0.02293 0.02336 0.02485 0.02627 Eigenvalues --- 0.02696 0.02842 0.02981 0.03481 0.03887 Eigenvalues --- 0.04375 0.04839 0.04931 0.05047 0.05506 Eigenvalues --- 0.05570 0.05725 0.06045 0.06351 0.07094 Eigenvalues --- 0.08215 0.08782 0.09025 0.09415 0.11093 Eigenvalues --- 0.12730 0.13884 0.14182 0.14973 0.15142 Eigenvalues --- 0.15504 0.15811 0.15828 0.15873 0.15904 Eigenvalues --- 0.15964 0.15996 0.16029 0.16113 0.16305 Eigenvalues --- 0.16533 0.18894 0.19122 0.20299 0.21186 Eigenvalues --- 0.21555 0.21908 0.22013 0.22450 0.22944 Eigenvalues --- 0.23192 0.23645 0.24061 0.24264 0.24544 Eigenvalues --- 0.24631 0.25091 0.25837 0.26289 0.26961 Eigenvalues --- 0.28003 0.28501 0.29393 0.30336 0.31221 Eigenvalues --- 0.31895 0.32956 0.33682 0.34338 0.34462 Eigenvalues --- 0.34491 0.34663 0.34973 0.35231 0.35316 Eigenvalues --- 0.35439 0.35469 0.35521 0.35579 0.35653 Eigenvalues --- 0.35741 0.35964 0.36122 0.36663 0.36794 Eigenvalues --- 0.38020 0.39087 0.39475 0.39893 0.41283 Eigenvalues --- 0.42411 0.43228 0.43987 0.44769 0.45479 Eigenvalues --- 0.45647 0.45991 0.46942 0.47454 0.47925 Eigenvalues --- 0.48099 0.48814 0.49088 0.50824 0.51801 Eigenvalues --- 0.52883 0.53461 0.54146 0.55708 0.59619 Eigenvalues --- 0.63111 0.65618 1.27161 Eigenvalue 1 is 6.51D-13 Eigenvector: D14 D16 D17 D19 D15 1 0.34766 0.34563 0.32408 0.32205 0.27718 D18 D13 D25 D11 D33 1 0.25360 0.17585 -0.16484 0.15384 0.12910 Eigenvalue 2 is 6.87D-06 Eigenvector: D27 D68 D64 D13 D2 1 0.24820 -0.24817 -0.23855 0.21980 -0.21970 D66 D34 D73 D93 D35 1 -0.20932 0.18585 0.18368 0.17215 0.16752 En-DIIS/RFO-DIIS IScMMF= 0 using points: 81 80 79 78 77 RFO step: Lambda=-3.64204312D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.68796 0.15082 0.04319 0.17275 -0.05472 Iteration 1 RMS(Cart)= 0.00011572 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 3.27542 0.00000 0.00000 -0.00001 -0.00001 3.27541 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24658 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 -0.00001 -0.00001 2.54142 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 -0.00001 -0.00001 1.84107 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49453 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19180 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00001 0.00001 2.04181 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06050 0.00000 0.00000 0.00001 0.00001 2.06051 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00002 0.00002 2.95525 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 -0.00001 -0.00001 2.84682 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 -0.00001 -0.00001 2.06363 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00001 0.00001 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64534 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00001 0.00001 1.56332 A2 1.86067 0.00000 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0.00000 -0.00001 0.00000 -0.02217 D106 3.10870 0.00000 0.00000 0.00003 0.00003 3.10873 D107 -3.13280 0.00000 0.00000 -0.00003 -0.00003 -3.13283 D108 -0.00194 0.00000 0.00000 0.00001 0.00001 -0.00193 D109 3.13918 0.00000 0.00000 0.00002 0.00002 3.13920 D110 -0.00042 0.00000 0.00000 0.00001 0.00001 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 -0.00001 -0.00001 -3.13722 D113 -3.14043 0.00000 0.00000 -0.00002 -0.00002 -3.14045 D114 0.00061 0.00000 0.00000 -0.00001 -0.00001 0.00060 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00068 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D119 -3.14035 0.00000 0.00000 -0.00001 -0.00001 -3.14036 D120 0.00012 0.00000 0.00000 0.00001 0.00001 0.00013 D121 3.13177 0.00000 0.00000 0.00003 0.00003 3.13180 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00002 0.00002 -0.00871 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000521 0.000006 NO RMS Displacement 0.000116 0.000004 NO Predicted change in Energy=-2.773663D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992889 7.927680 6.677192 2 9 0 -2.007159 10.812335 2.835697 3 9 0 2.411813 9.469554 -0.000255 4 8 0 1.073047 8.393581 4.471085 5 7 0 1.117276 11.169693 5.084433 6 7 0 2.151590 10.906648 5.915012 7 7 0 2.699932 12.550551 4.462352 8 7 0 -0.511357 7.358229 6.486268 9 7 0 3.789746 4.281859 11.978665 10 6 0 3.071498 11.759231 5.503421 11 6 0 1.464381 12.145060 4.227094 12 6 0 -0.104896 10.396215 5.145262 13 6 0 -0.064473 9.169090 4.193395 14 6 0 -1.365140 8.319420 4.372154 15 6 0 -1.373587 7.104187 3.433570 16 6 0 -1.499330 7.859331 5.800359 17 6 0 -2.209283 7.235664 8.040520 18 6 0 -0.890955 7.007124 7.765352 19 6 0 2.997831 4.744204 11.268476 20 6 0 0.109663 6.428979 8.681429 21 6 0 -0.108444 6.398381 10.064244 22 6 0 0.832770 5.843519 10.916377 23 6 0 2.017482 5.316128 10.389654 24 6 0 2.251271 5.348958 9.010579 25 6 0 1.300603 5.902657 8.167382 26 6 0 0.062380 9.652467 2.751319 27 6 0 1.187885 9.325572 1.997059 28 6 0 1.313095 9.799776 0.701475 29 6 0 0.352718 10.600331 0.105758 30 6 0 -0.775799 10.932622 0.846862 31 6 0 -0.899397 10.457797 2.141302 32 1 0 4.042478 11.816594 5.974705 33 1 0 0.795121 12.524289 3.468336 34 1 0 0.905006 7.946823 5.320399 35 1 0 -2.219787 8.956940 4.135794 36 1 0 -2.757826 7.022006 8.945710 37 1 0 -1.011631 6.825485 10.485859 38 1 0 0.658176 5.825315 11.985931 39 1 0 3.170018 4.940519 8.605489 40 1 0 1.475451 5.924410 7.098234 41 1 0 1.961240 8.705600 2.430058 42 1 0 0.485177 10.953856 -0.909483 43 1 0 -1.559167 11.555864 0.432577 44 1 0 -0.946206 11.045257 4.900602 45 1 0 -0.210312 10.061526 6.177570 46 1 0 -0.494335 6.482388 3.614692 47 1 0 -2.270121 6.502723 3.600006 48 1 0 -1.364914 7.426571 2.389987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904078 0.000000 3 F 8.727913 5.419686 0.000000 4 O 4.649281 4.244118 4.789874 0.000000 5 N 5.471836 3.866086 5.515464 2.843405 0.000000 6 N 5.993400 5.175546 6.092893 3.092521 1.352354 7 N 7.660592 5.274856 5.430508 4.463993 2.190560 8 N 2.553180 5.243562 7.421428 2.764644 4.375482 9 N 9.348891 12.642986 13.126515 8.980560 10.105186 10 C 7.268790 5.814304 5.997354 4.048101 2.083768 11 C 6.607309 3.970357 5.091801 3.779718 1.344192 12 C 4.096460 3.020903 5.802487 2.419216 1.447644 13 C 4.035588 2.884030 4.879443 1.404450 2.488552 14 C 2.848900 2.997918 5.891191 2.441320 3.846269 15 C 3.717709 3.809098 5.631640 2.953810 5.045601 16 C 1.733271 4.215133 7.178925 2.944404 4.279915 17 C 1.718018 6.318514 9.539332 4.985512 5.939784 18 C 2.539615 6.326694 8.790705 4.078206 5.342968 19 C 8.191651 11.531865 12.233423 7.951558 9.114043 20 C 3.986089 7.607058 9.482437 4.744972 6.035564 21 C 4.704349 8.679862 10.820255 6.054764 7.004736 22 C 6.078658 9.902107 11.610959 6.935585 7.903205 23 C 6.760651 10.171937 11.196279 6.737369 7.951099 24 C 6.292513 9.279649 9.909601 5.591506 7.112068 25 C 4.975486 7.967000 8.981527 4.463081 6.105723 26 C 5.265172 2.373901 3.622769 2.358779 2.976273 27 C 6.429356 3.622442 2.346911 2.646243 3.596894 28 C 7.599699 4.074833 1.344861 4.030504 4.596231 29 C 7.843462 3.614765 2.351546 4.944158 5.069115 30 C 6.923721 2.342260 3.608192 4.795827 4.647252 31 C 5.599866 1.354628 4.065341 3.685026 3.638103 32 H 8.069296 6.889123 6.623278 4.774454 3.125359 33 H 6.765692 3.344218 4.896553 4.259754 2.133186 34 H 4.127328 4.781800 5.735724 0.974251 3.238461 35 H 2.848819 2.275511 6.230681 3.357462 4.114873 36 H 2.453911 7.229271 10.618189 6.048064 6.865070 37 H 4.432399 8.683953 11.343264 6.556090 7.251192 38 H 6.777384 10.756448 12.650073 7.952422 8.740928 39 H 7.114976 9.724808 9.754274 5.780504 7.444071 40 H 4.914919 7.361359 7.989578 3.627760 5.629980 41 H 6.571659 4.511216 2.587096 2.247672 3.718835 42 H 8.877630 4.500904 2.596493 5.987580 6.031017 43 H 7.363049 2.555096 4.506519 5.765252 5.380729 44 H 4.130917 2.333176 6.146343 3.360544 2.075388 45 H 3.541985 3.867879 6.737321 2.709455 2.045843 46 H 4.208390 4.652301 5.516946 2.615866 5.169938 47 H 3.467271 4.384755 6.609423 3.938388 5.954712 48 H 4.613192 3.474843 4.914336 3.348094 5.237582 6 7 8 9 10 6 N 0.000000 7 N 2.261265 0.000000 8 N 4.473131 6.431860 0.000000 9 N 9.129034 11.227374 7.624301 0.000000 10 C 1.320051 1.359439 5.759484 9.917447 0.000000 11 C 2.203404 1.321498 5.649881 11.283798 2.088229 12 C 2.438194 3.602026 3.345574 9.962378 3.474992 13 C 3.300608 4.375906 2.955705 9.967470 4.273092 14 C 4.630502 5.868169 2.474331 10.036621 5.726763 15 C 5.748316 6.878578 3.182286 10.375172 6.761102 16 C 4.756943 6.436739 1.302945 8.885049 6.015801 17 C 6.083677 8.071661 2.305141 7.760303 7.401769 18 C 5.280827 7.384705 1.379647 6.862072 6.587859 19 C 8.206791 10.361039 6.482056 1.159853 9.080302 20 C 5.645533 7.872975 2.463311 5.387476 6.876320 21 C 6.530570 8.781649 3.726333 4.831206 7.723460 22 C 7.237970 9.493420 4.871026 3.508696 8.325121 23 C 7.162005 9.377395 5.079531 2.595301 8.154741 24 C 6.362419 8.529396 4.247521 3.509293 7.352858 25 C 5.553132 7.738208 2.868455 4.832049 6.673246 26 C 3.993335 4.275886 4.420695 11.308430 4.589914 27 C 4.333461 4.331794 5.187568 11.482211 4.665326 28 C 5.395295 4.861510 6.538624 12.796726 5.476325 29 C 6.089106 5.319086 7.208936 13.881720 6.153826 30 C 5.852900 5.269741 6.682000 13.747505 6.096599 31 C 4.873488 4.766767 5.351320 12.526132 5.363356 32 H 2.099291 2.151356 6.393444 9.637616 1.080834 33 H 3.231563 2.148735 6.123967 12.220112 3.147821 34 H 3.266206 5.015209 1.926597 8.129341 4.388808 35 H 5.106458 6.101173 3.316525 10.930759 6.141737 36 H 6.955425 8.969528 3.347913 7.718673 8.262667 37 H 6.895977 9.101358 4.065811 5.634866 8.114091 38 H 8.056443 10.295718 5.827858 3.491280 9.113638 39 H 6.623485 8.677508 4.887632 3.492307 7.491820 40 H 5.165256 7.235535 2.525420 5.645577 6.255871 41 H 4.126227 4.411296 4.937811 10.681236 4.472460 42 H 7.025162 6.025876 8.283643 14.884222 6.961539 43 H 6.651939 5.947135 7.440781 14.657222 6.870071 44 H 3.262603 3.968916 4.037029 10.875282 4.124936 45 H 2.522251 4.196038 2.737469 9.113601 3.755923 46 H 5.645039 6.909737 3.002222 9.651514 6.642856 47 H 6.656226 7.875360 3.486495 10.576207 7.732190 48 H 6.074746 6.860965 4.184823 11.331481 6.938816 11 12 13 14 15 11 C 0.000000 12 C 2.522721 0.000000 13 C 3.345882 1.553550 0.000000 14 C 4.760541 2.549311 1.563850 0.000000 15 C 5.839019 3.921340 2.560261 1.535513 0.000000 16 C 5.442997 2.968060 2.521233 1.506472 2.487517 17 C 7.220817 4.774940 4.810272 3.917144 4.683979 18 C 6.668228 4.355308 4.256296 3.668892 4.359667 19 C 10.329821 8.891901 8.888988 8.909374 9.277099 20 C 7.372241 5.318785 5.261272 4.931396 5.495085 21 C 8.340888 6.338697 6.491967 6.137554 6.787090 22 C 9.211669 7.410265 7.554003 7.334013 7.902512 23 C 9.215062 7.603646 7.587720 7.528095 7.942520 24 C 8.347928 6.779897 6.569729 6.589162 6.879204 25 C 7.383785 5.594703 5.322179 5.229788 5.568118 26 C 3.218157 2.512389 1.526213 2.538096 3.003531 27 C 3.605415 3.567735 2.533136 3.629236 3.682290 28 C 4.237126 4.702518 3.806437 4.778941 4.684955 29 C 4.539537 5.064353 4.351008 5.133782 5.126157 30 C 4.232539 4.383387 3.849067 4.427622 4.658897 31 C 3.575589 3.107861 2.562996 3.125104 3.625122 32 H 3.131871 4.461632 5.200903 6.636319 7.615636 33 H 1.080481 2.854962 3.538640 4.812955 5.837980 34 H 4.374175 2.655202 1.924569 2.488284 3.076060 35 H 4.872939 2.750145 2.166496 1.092117 2.154499 36 H 8.144817 5.732952 5.869295 4.953814 5.683886 37 H 8.579082 6.488009 6.781202 6.303507 7.067069 38 H 10.039356 8.262576 8.510386 8.263411 8.882930 39 H 8.601450 7.243125 6.914429 7.064401 7.216271 40 H 6.851281 5.129194 4.619243 4.608312 4.789431 41 H 3.912300 3.807811 2.725379 3.871133 3.833096 42 H 5.363043 6.108935 5.433863 6.185436 6.094019 43 H 4.887469 5.066467 4.698356 5.102204 5.371948 44 H 2.733881 1.090375 2.190342 2.808016 4.226922 45 H 3.309088 1.090316 2.180519 2.761899 4.198643 46 H 6.023076 4.220467 2.781734 2.169501 1.092027 47 H 6.795271 4.715431 3.510913 2.171541 1.092352 48 H 5.800346 4.242401 2.824854 2.173974 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431320 0.000000 18 C 2.226562 1.365993 0.000000 19 C 7.734907 6.613707 5.702223 0.000000 20 C 3.596572 2.537522 1.474681 4.227623 0.000000 21 C 4.716954 3.034803 2.503556 3.719600 1.400244 22 C 5.972925 4.411656 3.775468 2.453561 2.420876 23 C 6.316446 5.202749 4.266783 1.435447 2.792176 24 C 5.538456 4.939354 3.764796 2.453809 2.421006 25 C 4.155839 3.756634 2.486845 3.720132 1.399856 26 C 3.866641 6.243159 5.748671 10.259136 6.749763 27 C 4.882220 7.240987 6.555150 10.498763 7.364347 28 C 6.137888 8.534834 7.909179 11.834638 8.745866 29 C 6.585714 8.991400 8.551447 12.880106 9.539464 30 C 5.874159 8.214079 7.955395 12.694363 9.080049 31 C 4.527763 6.848264 6.598270 11.451587 7.747441 32 H 6.811899 8.021037 7.118721 8.895730 7.198596 33 H 5.697777 7.609262 7.193491 11.234939 8.049782 34 H 2.453334 4.195664 3.175895 7.072221 3.772657 35 H 2.120043 4.267293 4.329119 9.790089 5.699099 36 H 3.489722 1.079777 2.208771 6.611445 2.940071 37 H 4.822925 2.753598 2.729233 4.584758 2.161130 38 H 6.859545 5.077172 4.648630 2.675356 3.403676 39 H 6.179890 5.875693 4.633378 2.675759 3.403976 40 H 3.778587 4.023003 2.686483 4.593632 2.150924 41 H 4.904145 7.143616 6.283725 9.740883 6.905865 42 H 7.650904 10.059206 9.629289 13.898773 10.611367 43 H 6.517746 8.773117 8.654891 13.586083 9.854618 44 H 3.356432 5.095827 4.951401 9.788183 6.059664 45 H 2.579442 3.930899 3.509089 8.030158 4.423471 46 H 2.771845 4.805874 4.202456 8.590514 5.102891 47 H 2.697416 4.501007 4.416631 9.468323 5.611566 48 H 3.440346 5.716461 5.412497 10.249693 6.538487 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407639 1.399687 0.000000 24 C 2.789221 2.426686 1.399137 0.000000 25 C 2.414382 2.789147 2.407577 1.386122 0.000000 26 C 8.006068 9.042663 8.998357 7.905046 6.702835 27 C 8.679193 9.581495 9.338069 8.132263 7.057049 28 C 10.062390 10.964803 10.698602 9.472653 8.421844 29 C 10.818525 11.820626 11.681300 10.510816 9.378507 30 C 10.293922 11.396561 11.419821 10.343439 9.121514 31 C 8.937420 10.064488 10.147919 9.122166 7.867842 32 H 7.956853 8.390470 8.114706 7.365817 6.877526 33 H 9.047054 10.005370 10.067592 9.182712 8.135266 34 H 5.092034 5.978635 5.818548 4.709432 3.527098 35 H 6.793417 8.061502 8.385746 7.534681 6.162426 36 H 2.942660 4.262010 5.272434 5.281510 4.281305 37 H 1.084400 2.133405 3.385696 3.873385 3.401966 38 H 2.146856 1.083863 2.157564 3.408458 3.872985 39 H 3.873195 3.408569 2.157004 1.083981 2.147641 40 H 3.395672 3.872700 3.390760 2.142453 1.083569 41 H 8.239395 9.026769 8.651407 7.392862 6.419487 42 H 11.896530 12.887488 12.720159 11.530030 10.419645 43 H 11.021490 12.176301 12.282920 11.252876 9.998212 44 H 6.997035 8.149379 8.469714 7.717745 6.493561 45 H 5.341839 6.429300 6.724844 6.024419 4.851640 46 H 6.461633 7.448757 7.319120 6.159433 4.927969 47 H 6.816899 7.974445 8.117319 7.144821 5.828471 48 H 7.844113 8.946239 8.938079 7.824673 6.542598 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405795 1.385310 0.000000 29 C 2.825197 2.428895 1.384952 0.000000 30 C 2.443011 2.785968 2.380747 1.390397 0.000000 31 C 1.394881 2.378967 2.720517 2.394065 1.384309 32 H 5.560112 5.493229 6.270889 7.038335 7.091684 33 H 3.049326 3.542698 3.917498 3.899265 3.445769 34 H 3.196781 3.609094 4.993439 5.876956 5.634948 35 H 2.758407 4.040087 4.998617 5.055660 4.099450 36 H 7.296805 8.316177 9.604989 10.031184 9.209381 37 H 8.304723 9.118554 10.487370 11.129124 10.480194 38 H 10.013996 10.597639 11.981828 12.807521 12.337736 39 H 8.132108 8.174894 9.462240 10.593209 10.567454 40 H 5.898376 6.137799 7.480865 8.486429 8.320455 41 H 2.146028 1.081634 2.145999 3.402899 3.867496 42 H 3.908177 3.404863 2.147682 1.083162 2.162235 43 H 3.410117 3.868863 3.377283 2.162211 1.083387 44 H 2.752549 3.992771 4.928320 4.987554 4.058884 45 H 3.461341 4.469145 5.690070 6.121618 5.430933 46 H 3.332378 3.678355 4.770607 5.476090 5.248303 47 H 4.010202 4.742966 5.666699 5.989945 5.425570 48 H 2.668771 3.205836 3.956628 4.270915 3.875653 31 32 33 34 35 31 C 0.000000 32 H 6.400269 0.000000 33 H 2.983757 4.162697 0.000000 34 H 4.434808 5.024637 4.939171 0.000000 35 H 2.823827 7.125670 4.718172 3.491126 0.000000 36 H 7.845916 8.835105 8.538160 5.235886 5.212366 37 H 9.101534 8.414612 9.218804 5.622532 6.806326 38 H 10.991026 9.136944 10.837178 6.999359 8.928292 39 H 9.422644 7.413678 9.462772 4.995994 8.072163 40 H 7.124793 6.524552 7.562897 2.752500 5.623795 41 H 3.367019 5.155033 4.125560 3.169455 4.522576 42 H 3.386799 7.796843 4.661290 6.930364 6.062946 43 H 2.135600 7.884262 3.961862 6.556533 4.572159 44 H 2.821532 5.160971 2.696505 3.633663 2.562812 45 H 4.113798 4.605175 3.796847 2.539812 3.070334 46 H 4.258970 7.389593 6.179699 2.648049 3.061395 47 H 4.432754 8.586346 6.758129 3.889294 2.512526 48 H 3.076829 7.833415 5.640507 3.743062 2.474001 36 37 38 39 40 36 H 0.000000 37 H 2.336637 0.000000 38 H 4.726952 2.457399 0.000000 39 H 6.291873 4.957325 4.303440 0.000000 40 H 4.747474 4.298083 4.956545 2.472129 0.000000 41 H 8.219354 8.790262 10.065223 7.333003 5.455536 42 H 11.095105 12.212195 13.878889 11.571659 9.507865 43 H 9.719367 11.124062 13.085709 11.529288 9.238677 44 H 5.985935 7.000418 8.945598 8.242410 6.075943 45 H 4.836436 5.447516 7.241327 6.598950 4.561266 46 H 5.816729 6.899149 8.475711 6.380667 4.040602 47 H 5.392964 7.007349 8.908285 7.555823 5.157650 48 H 6.714267 8.125839 9.936753 8.085699 5.700153 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950475 2.518507 0.000000 44 H 4.475581 5.984505 4.538688 0.000000 45 H 4.538504 7.176787 6.087479 1.771980 0.000000 46 H 3.517936 6.435963 6.082752 4.762092 4.411263 47 H 4.911808 6.909395 6.006022 4.907028 4.853013 48 H 3.563821 5.172145 4.573866 4.424183 4.756246 46 47 48 46 H 0.000000 47 H 1.775963 0.000000 48 H 1.774624 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319172 0.0729724 0.0655460 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4752386231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4327821687 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000178 0.000012 0.000005 Rot= 1.000000 0.000000 -0.000002 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1110 589. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2933 914. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003603 0.000003925 0.000002123 2 9 -0.000000083 0.000002879 0.000002423 3 9 0.000000576 -0.000000411 -0.000001605 4 8 0.000001968 -0.000002529 0.000000222 5 7 0.000004810 0.000001684 0.000000319 6 7 0.000002269 -0.000002993 0.000000353 7 7 0.000003573 -0.000003168 -0.000004539 8 7 0.000001941 0.000000907 -0.000001733 9 7 0.000003254 -0.000004917 -0.000000304 10 6 -0.000000272 0.000001398 0.000002081 11 6 -0.000002604 0.000000452 0.000001477 12 6 0.000002065 0.000000790 -0.000000118 13 6 -0.000005847 -0.000002099 0.000002003 14 6 0.000001803 0.000007356 -0.000001721 15 6 -0.000005370 0.000000638 -0.000001411 16 6 0.000004459 -0.000003468 0.000003252 17 6 0.000000930 -0.000000422 -0.000000218 18 6 0.000001115 0.000001582 -0.000000125 19 6 -0.000007201 -0.000000182 -0.000004092 20 6 -0.000000797 0.000000841 -0.000001032 21 6 -0.000000801 0.000000761 -0.000000465 22 6 0.000002445 -0.000002061 0.000001822 23 6 0.000001699 -0.000001325 -0.000000206 24 6 0.000000009 -0.000000718 -0.000002114 25 6 -0.000000159 -0.000002093 -0.000001888 26 6 -0.000000267 -0.000001476 -0.000002787 27 6 -0.000001435 -0.000000014 -0.000001820 28 6 -0.000004900 0.000001007 0.000001042 29 6 -0.000000717 0.000001439 0.000000945 30 6 0.000000838 0.000001599 -0.000000468 31 6 0.000000561 -0.000002037 -0.000002075 32 1 0.000002967 -0.000003074 -0.000000807 33 1 0.000003630 0.000001003 0.000002463 34 1 -0.000005920 0.000001020 0.000001354 35 1 0.000001302 0.000002452 0.000001314 36 1 0.000000408 0.000001760 0.000002063 37 1 0.000000911 -0.000000305 -0.000000100 38 1 0.000000848 -0.000001248 -0.000000792 39 1 -0.000001004 -0.000002428 -0.000001707 40 1 -0.000000914 -0.000001366 0.000000009 41 1 -0.000001075 -0.000000411 -0.000000574 42 1 -0.000001266 0.000000627 0.000000892 43 1 -0.000000244 0.000001950 0.000001543 44 1 0.000002892 -0.000001491 0.000002262 45 1 -0.000000136 0.000000483 0.000000164 46 1 0.000000139 -0.000000089 0.000001146 47 1 -0.000001027 0.000002473 0.000000287 48 1 -0.000001767 0.000001300 0.000001141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007356 RMS 0.000002207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010347 RMS 0.000001722 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 DE= 1.97D-09 DEPred=-2.77D-11 R=-7.11D+01 Trust test=-7.11D+01 RLast= 3.99D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00000 0.00001 0.00102 0.00315 0.00327 Eigenvalues --- 0.00561 0.00702 0.00802 0.01137 0.01411 Eigenvalues --- 0.01471 0.01649 0.01745 0.01870 0.01922 Eigenvalues --- 0.01963 0.02048 0.02118 0.02136 0.02155 Eigenvalues --- 0.02156 0.02177 0.02222 0.02232 0.02244 Eigenvalues --- 0.02269 0.02287 0.02330 0.02338 0.02582 Eigenvalues --- 0.02721 0.02779 0.03062 0.03685 0.03949 Eigenvalues --- 0.04402 0.04582 0.05072 0.05230 0.05412 Eigenvalues --- 0.05577 0.05663 0.06038 0.06118 0.06579 Eigenvalues --- 0.07450 0.08077 0.08644 0.09002 0.11489 Eigenvalues --- 0.13000 0.13275 0.13892 0.15172 0.15344 Eigenvalues --- 0.15747 0.15802 0.15830 0.15944 0.15957 Eigenvalues --- 0.15979 0.16001 0.16019 0.16277 0.16857 Eigenvalues --- 0.17713 0.18627 0.19547 0.19796 0.21047 Eigenvalues --- 0.21538 0.21837 0.22132 0.22698 0.22796 Eigenvalues --- 0.23302 0.23728 0.24183 0.24431 0.24528 Eigenvalues --- 0.24900 0.25093 0.25830 0.26150 0.27040 Eigenvalues --- 0.27478 0.28914 0.29631 0.29880 0.31594 Eigenvalues --- 0.32423 0.32813 0.33639 0.34106 0.34383 Eigenvalues --- 0.34469 0.34510 0.34712 0.34973 0.35271 Eigenvalues --- 0.35441 0.35477 0.35521 0.35586 0.35603 Eigenvalues --- 0.35780 0.35836 0.36083 0.36162 0.36568 Eigenvalues --- 0.37626 0.38831 0.39247 0.39814 0.41307 Eigenvalues --- 0.42057 0.42778 0.43198 0.43808 0.44913 Eigenvalues --- 0.45754 0.46508 0.47092 0.47492 0.47802 Eigenvalues --- 0.48219 0.48511 0.49190 0.50052 0.51384 Eigenvalues --- 0.52160 0.52637 0.53669 0.55679 0.59995 Eigenvalues --- 0.62507 0.65865 1.27797 Eigenvalue 1 is 3.92D-09 Eigenvector: D75 D73 D76 D74 D63 1 -0.30196 -0.29517 -0.27977 -0.27298 0.27018 D64 D65 D66 D67 D68 1 0.26561 0.26536 0.26079 0.26031 0.25574 Eigenvalue 2 is 1.17D-05 Eigenvector: D5 D6 D7 D63 D13 1 -0.25280 -0.24129 -0.20976 0.20786 0.20500 D27 D67 D93 D65 D2 1 0.20244 0.19854 0.19589 0.19329 -0.17784 En-DIIS/RFO-DIIS IScMMF= 0 using points: 82 81 80 79 78 RFO step: Lambda=-1.46112743D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00563 0.52508 0.13962 0.11024 0.21943 Iteration 1 RMS(Cart)= 0.00010581 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 3.27541 0.00000 0.00001 0.00000 0.00001 3.27542 R2 3.24658 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00001 2.55988 R4 2.54142 0.00000 0.00001 0.00000 0.00001 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84107 0.00000 0.00001 0.00000 0.00001 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49453 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19180 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 -0.00001 0.00000 -0.00001 2.04181 R18 2.93578 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06051 0.00000 -0.00001 0.00000 -0.00001 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95525 -0.00001 -0.00002 0.00000 -0.00002 2.95523 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00001 2.90171 R24 2.84682 0.00000 0.00001 0.00000 0.00001 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06363 0.00000 0.00001 0.00000 0.00001 2.06364 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 -0.00001 2.78674 R32 2.71260 0.00000 -0.00001 0.00000 -0.00001 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 -0.00001 0.00000 -0.00001 1.56332 A2 1.86072 -0.00001 -0.00004 0.00000 -0.00004 1.86067 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00001 0.00000 0.00000 2.11294 A5 2.25558 0.00000 -0.00001 0.00000 -0.00001 2.25557 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12277 0.00000 0.00000 0.00000 -0.00001 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14436 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95446 0.00001 0.00003 0.00000 0.00004 1.95450 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86024 0.00000 0.00001 0.00000 0.00001 1.86025 A18 1.93133 0.00000 -0.00001 0.00000 -0.00001 1.93132 A19 1.91788 0.00000 -0.00001 0.00000 -0.00001 1.91787 A20 1.89712 0.00000 -0.00002 0.00000 -0.00002 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92946 0.00000 -0.00001 0.00000 -0.00001 1.92945 A23 1.86961 0.00000 0.00001 0.00000 0.00001 1.86962 A24 1.91504 0.00000 -0.00002 0.00000 -0.00002 1.91502 A25 1.90807 0.00000 0.00001 0.00000 0.00002 1.90809 A26 1.92753 0.00000 0.00001 0.00000 0.00001 1.92753 A27 1.94410 0.00000 0.00001 0.00000 0.00001 1.94411 A28 1.92665 -0.00001 -0.00002 0.00000 -0.00002 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00001 0.00000 0.00001 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92285 0.00000 -0.00001 0.00000 -0.00001 1.92283 A34 1.92532 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00001 1.98477 A40 2.14637 0.00000 -0.00001 0.00000 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0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09922 0.00000 0.00001 0.00000 0.00001 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00001 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00001 0.00000 0.00001 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14767 0.00000 0.00001 0.00000 0.00001 2.14768 A84 3.14146 0.00000 0.00002 0.00000 0.00002 3.14148 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12757 0.00000 0.00006 0.00000 0.00006 3.12763 D3 0.00806 0.00000 0.00001 0.00000 0.00001 0.00807 D4 -3.11306 0.00000 -0.00002 0.00000 -0.00001 -3.11308 D5 1.26410 0.00000 -0.00004 -0.00001 -0.00004 1.26405 D6 -0.84940 0.00000 -0.00001 0.00000 -0.00001 -0.84941 D7 -2.95040 0.00000 -0.00002 0.00000 -0.00002 -2.95042 D8 0.00509 0.00000 0.00000 0.00000 0.00000 0.00509 D9 3.08662 0.00000 0.00003 -0.00001 0.00002 3.08664 D10 -0.00613 0.00000 0.00002 0.00000 0.00002 -0.00611 D11 -3.14022 0.00000 0.00003 0.00001 0.00004 -3.14019 D12 -3.08129 0.00000 -0.00001 0.00001 0.00000 -3.08129 D13 0.06780 0.00000 -0.00001 0.00002 0.00001 0.06782 D14 -1.58292 0.00000 0.00008 -0.00001 0.00008 -1.58284 D15 2.55864 0.00000 0.00008 -0.00001 0.00007 2.55871 D16 0.51490 0.00000 0.00010 -0.00001 0.00009 0.51499 D17 1.48560 0.00000 0.00012 -0.00002 0.00010 1.48570 D18 -0.65602 0.00000 0.00012 -0.00002 0.00009 -0.65593 D19 -2.69976 0.00000 0.00014 -0.00002 0.00011 -2.69965 D20 -0.00260 0.00000 -0.00002 0.00000 -0.00001 -0.00262 D21 3.13198 0.00000 0.00002 0.00000 0.00002 3.13200 D22 -0.00089 0.00000 0.00003 0.00000 0.00003 -0.00087 D23 -3.13535 0.00000 0.00000 0.00000 -0.00001 -3.13535 D24 0.00417 0.00000 -0.00003 0.00000 -0.00003 0.00414 D25 3.13791 0.00000 -0.00004 -0.00001 -0.00004 3.13787 D26 -0.00852 0.00000 0.00000 0.00000 0.00000 -0.00852 D27 -3.13578 0.00000 -0.00007 0.00000 -0.00007 -3.13585 D28 0.01513 0.00000 0.00001 0.00000 0.00001 0.01515 D29 -3.13633 0.00000 0.00002 0.00000 0.00002 -3.13631 D30 0.95247 0.00000 -0.00001 0.00000 -0.00001 0.95247 D31 3.07465 0.00000 -0.00003 0.00000 -0.00003 3.07462 D32 -1.09223 0.00000 -0.00003 0.00000 -0.00003 -1.09226 D33 3.07660 0.00000 0.00000 0.00001 0.00001 3.07661 D34 -1.08441 0.00000 -0.00002 0.00001 -0.00002 -1.08442 D35 1.03189 0.00000 -0.00002 0.00001 -0.00001 1.03188 D36 -1.11139 0.00000 -0.00003 0.00000 -0.00003 -1.11142 D37 1.01078 0.00000 -0.00006 0.00000 -0.00006 1.01073 D38 3.12708 0.00000 -0.00005 0.00000 -0.00005 3.12703 D39 -1.04220 0.00000 -0.00002 0.00000 -0.00002 -1.04221 D40 1.08960 0.00000 -0.00003 0.00000 -0.00002 1.08958 D41 -3.13046 0.00000 -0.00003 0.00000 -0.00003 -3.13049 D42 3.12837 0.00000 0.00000 0.00001 0.00001 3.12838 D43 -1.02302 0.00000 -0.00001 0.00001 0.00000 -1.02302 D44 1.04011 0.00000 -0.00001 0.00001 -0.00001 1.04010 D45 1.02382 0.00000 -0.00001 0.00000 0.00000 1.02381 D46 -3.12757 0.00000 -0.00001 0.00000 -0.00001 -3.12758 D47 -1.06444 0.00000 -0.00002 0.00000 -0.00002 -1.06446 D48 -0.02878 0.00000 -0.00006 0.00001 -0.00005 -0.02883 D49 -3.13848 0.00000 -0.00004 0.00001 -0.00003 -3.13851 D50 2.04346 0.00000 -0.00005 0.00001 -0.00004 2.04342 D51 -1.06624 0.00000 -0.00003 0.00001 -0.00002 -1.06626 D52 -2.13101 0.00000 -0.00006 0.00001 -0.00005 -2.13106 D53 1.04247 0.00000 -0.00004 0.00001 -0.00003 1.04244 D54 1.00698 0.00000 0.00002 0.00000 0.00002 1.00701 D55 3.10346 0.00000 0.00002 0.00000 0.00002 3.10349 D56 -1.08920 0.00000 0.00003 0.00000 0.00003 -1.08917 D57 -1.13162 0.00000 0.00004 0.00000 0.00004 -1.13158 D58 0.96486 0.00000 0.00004 0.00000 0.00004 0.96490 D59 3.05538 0.00000 0.00005 0.00000 0.00004 3.05543 D60 3.08494 0.00000 0.00003 0.00000 0.00003 3.08497 D61 -1.10177 0.00000 0.00003 0.00000 0.00003 -1.10174 D62 0.98876 0.00000 0.00004 0.00000 0.00004 0.98879 D63 2.36966 0.00000 -0.00002 -0.00002 -0.00003 2.36963 D64 -0.78757 0.00000 0.00006 -0.00002 0.00004 -0.78754 D65 -1.76460 0.00000 -0.00002 -0.00001 -0.00003 -1.76463 D66 1.36136 0.00000 0.00005 -0.00002 0.00003 1.36139 D67 0.30962 0.00000 -0.00001 -0.00001 -0.00002 0.30960 D68 -2.84761 0.00000 0.00007 -0.00002 0.00005 -2.84756 D69 -0.01464 0.00000 -0.00002 0.00000 -0.00002 -0.01466 D70 3.13767 0.00000 -0.00003 0.00000 -0.00003 3.13764 D71 3.10442 0.00000 0.00001 0.00000 0.00001 3.10443 D72 -0.02645 0.00000 0.00000 0.00000 0.00000 -0.02645 D73 2.83201 0.00000 -0.00004 0.00003 -0.00001 2.83200 D74 -0.30737 0.00000 -0.00004 0.00003 -0.00002 -0.30738 D75 -0.32079 0.00000 -0.00003 0.00003 0.00000 -0.32079 D76 2.82301 0.00000 -0.00003 0.00003 0.00000 2.82301 D77 3.13258 0.00000 -0.00001 0.00000 -0.00001 3.13257 D78 -0.02757 0.00000 0.00000 0.00000 0.00000 -0.02757 D79 -0.01121 0.00000 -0.00001 0.00000 -0.00001 -0.01122 D80 3.11182 0.00000 0.00001 0.00000 0.00001 3.11183 D81 -3.13622 0.00000 0.00001 0.00000 0.00000 -3.13621 D82 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D83 0.00755 0.00000 0.00000 0.00000 0.00000 0.00754 D84 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14055 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13919 0.00000 0.00002 0.00000 0.00002 3.13920 D87 -3.11601 0.00000 -0.00001 0.00000 -0.00001 -3.11601 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13795 0.00000 0.00004 0.00000 0.00003 3.13799 D90 0.00041 0.00000 0.00001 0.00000 0.00000 0.00041 D91 0.00602 0.00000 0.00003 0.00000 0.00002 0.00604 D92 -3.13153 0.00000 0.00000 0.00000 -0.00001 -3.13153 D93 -3.14156 0.00000 -0.00004 0.00000 -0.00004 3.14159 D94 0.00318 0.00000 -0.00003 0.00000 -0.00002 0.00315 D95 -0.00401 0.00000 -0.00001 0.00000 -0.00001 -0.00402 D96 3.14072 0.00000 0.00001 0.00000 0.00001 3.14073 D97 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D98 -3.13510 0.00000 0.00001 0.00000 0.00001 -3.13508 D99 3.13842 0.00000 -0.00001 0.00000 -0.00001 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10967 0.00000 0.00003 0.00000 0.00003 -3.10964 D102 0.02716 0.00000 0.00001 0.00000 0.00001 0.02718 D103 0.00174 0.00000 0.00001 0.00000 0.00001 0.00175 D104 3.13858 0.00000 -0.00001 0.00000 -0.00001 3.13857 D105 -0.02217 0.00000 0.00001 0.00000 0.00001 -0.02216 D106 3.10873 0.00000 -0.00003 0.00000 -0.00003 3.10870 D107 -3.13283 0.00000 0.00003 0.00000 0.00003 -3.13280 D108 -0.00193 0.00000 -0.00001 0.00000 -0.00001 -0.00194 D109 3.13920 0.00000 -0.00002 0.00000 -0.00003 3.13918 D110 -0.00042 0.00000 -0.00001 0.00000 -0.00001 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00239 D112 -3.13722 0.00000 0.00001 0.00000 0.00001 -3.13721 D113 -3.14045 0.00000 0.00002 0.00000 0.00002 -3.14043 D114 0.00060 0.00000 0.00001 0.00000 0.00001 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14036 0.00000 0.00001 0.00000 0.00001 -3.14035 D120 0.00013 0.00000 -0.00001 0.00000 -0.00001 0.00012 D121 3.13180 0.00000 -0.00003 0.00000 -0.00003 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00871 0.00000 -0.00002 0.00000 -0.00002 -0.00873 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000507 0.000006 NO RMS Displacement 0.000106 0.000004 NO Predicted change in Energy=-2.149292D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992878 7.927695 6.677182 2 9 0 -2.007173 10.812286 2.835667 3 9 0 2.411853 9.469664 -0.000269 4 8 0 1.072997 8.393469 4.471031 5 7 0 1.117277 11.169587 5.084512 6 7 0 2.151588 10.906442 5.915064 7 7 0 2.699934 12.550513 4.462591 8 7 0 -0.511356 7.358178 6.486198 9 7 0 3.789759 4.281949 11.978679 10 6 0 3.071493 11.759078 5.503578 11 6 0 1.464377 12.145061 4.227296 12 6 0 -0.104902 10.396117 5.145250 13 6 0 -0.064498 9.169019 4.193342 14 6 0 -1.365176 8.319385 4.372096 15 6 0 -1.373672 7.104163 3.433493 16 6 0 -1.499340 7.859275 5.800304 17 6 0 -2.209239 7.235705 8.040505 18 6 0 -0.890922 7.007136 7.765309 19 6 0 2.997846 4.744310 11.268496 20 6 0 0.109708 6.429034 8.681395 21 6 0 -0.108381 6.398523 10.064216 22 6 0 0.832830 5.843686 10.916370 23 6 0 2.017523 5.316241 10.389659 24 6 0 2.251300 5.348995 9.010578 25 6 0 1.300630 5.902658 8.167361 26 6 0 0.062365 9.652419 2.751270 27 6 0 1.187883 9.325564 1.997012 28 6 0 1.313106 9.799826 0.701450 29 6 0 0.352732 10.600394 0.105749 30 6 0 -0.775802 10.932638 0.846845 31 6 0 -0.899411 10.457757 2.141262 32 1 0 4.042477 11.816373 5.974864 33 1 0 0.795114 12.524410 3.468604 34 1 0 0.904905 7.946738 5.320354 35 1 0 -2.219808 8.956935 4.135772 36 1 0 -2.757749 7.022101 8.945729 37 1 0 -1.011558 6.825662 10.485816 38 1 0 0.658245 5.825536 11.985926 39 1 0 3.170031 4.940507 8.605501 40 1 0 1.475464 5.924338 7.098210 41 1 0 1.961243 8.705592 2.430003 42 1 0 0.485207 10.953966 -0.909473 43 1 0 -1.559170 11.555893 0.432582 44 1 0 -0.946194 11.045179 4.900595 45 1 0 -0.210378 10.061389 6.177539 46 1 0 -0.494441 6.482331 3.614621 47 1 0 -2.270229 6.502733 3.599913 48 1 0 -1.364973 7.426559 2.389915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904051 0.000000 3 F 8.727952 5.419682 0.000000 4 O 4.649236 4.244118 4.789912 0.000000 5 N 5.471731 3.866155 5.515493 2.843440 0.000000 6 N 5.993270 5.175601 6.092884 3.092510 1.352354 7 N 7.660482 5.274958 5.430630 4.464080 2.190558 8 N 2.553189 5.243539 7.421441 2.764580 4.375387 9 N 9.348877 12.642958 13.126546 8.980544 10.105012 10 C 7.268662 5.814380 5.997406 4.048143 2.083765 11 C 6.607212 3.970464 5.091931 3.779818 1.344190 12 C 4.096380 3.020928 5.802477 2.419218 1.447642 13 C 4.035563 2.884024 4.879454 1.404452 2.488583 14 C 2.848904 2.997888 5.891237 2.441304 3.846266 15 C 3.717735 3.809054 5.631742 2.953809 5.045628 16 C 1.733278 4.215120 7.178957 2.944359 4.279861 17 C 1.718019 6.318473 9.539346 4.985442 5.939616 18 C 2.539620 6.326654 8.790710 4.078133 5.342802 19 C 8.191635 11.531832 12.233455 7.951536 9.113857 20 C 3.986088 7.607011 9.482436 4.744902 6.035363 21 C 4.704327 8.679783 10.820228 6.054682 7.004480 22 C 6.078639 9.902039 11.610946 6.935522 7.902956 23 C 6.760643 10.171896 11.196295 6.737330 7.950892 24 C 6.292522 9.279637 9.909645 5.591485 7.111912 25 C 4.975502 7.966992 8.981566 4.463049 6.105581 26 C 5.265166 2.373900 3.622769 2.358795 2.976349 27 C 6.429370 3.622439 2.346912 2.646275 3.596952 28 C 7.599720 4.074826 1.344864 4.030538 4.596284 29 C 7.843479 3.614762 2.351546 4.944188 5.069180 30 C 6.923724 2.342259 3.608190 4.795849 4.647334 31 C 5.599856 1.354631 4.065335 3.685037 3.638193 32 H 8.069157 6.889196 6.623307 4.774473 3.125357 33 H 6.765623 3.344368 4.896774 4.259900 2.133188 34 H 4.127234 4.781761 5.735785 0.974255 3.238438 35 H 2.848814 2.275481 6.230731 3.357449 4.114860 36 H 2.453913 7.229227 10.618203 6.047991 6.864872 37 H 4.432358 8.683847 11.343212 6.555991 7.250911 38 H 6.777354 10.756364 12.650047 7.952354 8.740659 39 H 7.114996 9.724825 9.754352 5.780514 7.443965 40 H 4.914955 7.361390 7.989654 3.627761 5.629912 41 H 6.571680 4.511214 2.587098 2.247710 3.718866 42 H 8.877654 4.500901 2.596491 5.987610 6.031074 43 H 7.363042 2.555089 4.506521 5.765267 5.380804 44 H 4.130846 2.333205 6.146315 3.360539 2.075383 45 H 3.541836 3.867872 6.737325 2.709461 2.045845 46 H 4.208391 4.652272 5.517076 2.615865 5.169969 47 H 3.467322 4.384691 6.609530 3.938387 5.954725 48 H 4.613228 3.474804 4.914435 3.348084 5.237622 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472990 6.431774 0.000000 9 N 9.128797 11.227129 7.624312 0.000000 10 C 1.320051 1.359441 5.759364 9.917172 0.000000 11 C 2.203406 1.321498 5.649815 11.283610 2.088229 12 C 2.438194 3.602021 3.345507 9.962288 3.474989 13 C 3.300606 4.375966 2.955676 9.967458 4.273121 14 C 4.630469 5.868199 2.474339 10.036650 5.726760 15 C 5.748302 6.878665 3.182314 10.375265 6.761137 16 C 4.756855 6.436699 1.302943 8.885052 6.015731 17 C 6.083470 8.071470 2.305141 7.760274 7.401556 18 C 5.280611 7.384526 1.379647 6.862063 6.587649 19 C 8.206537 10.360786 6.482066 1.159855 9.080015 20 C 5.645267 7.872743 2.463315 5.387470 6.876050 21 C 6.530256 8.781333 3.726331 4.831206 7.723119 22 C 7.237657 9.493096 4.871032 3.508697 8.324770 23 C 7.161725 9.377126 5.079542 2.595297 8.154433 24 C 6.362182 8.529204 4.247539 3.509283 7.352614 25 C 5.552911 7.738045 2.868474 4.832040 6.673031 26 C 3.993372 4.276019 4.420677 11.308426 4.589996 27 C 4.333479 4.331937 5.187563 11.482225 4.665403 28 C 5.395315 4.861662 6.538625 12.796744 5.476406 29 C 6.089146 5.319248 7.208935 13.881728 6.153924 30 C 5.852960 5.269903 6.681991 13.747500 6.096708 31 C 4.873550 4.766915 5.351302 12.526120 5.363458 32 H 2.099289 2.151360 6.393306 9.637282 1.080835 33 H 3.231564 2.148728 6.123944 12.219960 3.147817 34 H 3.266151 5.015240 1.926497 8.129351 4.388805 35 H 5.106424 6.101187 3.316525 10.930763 6.141724 36 H 6.955186 8.969290 3.347913 7.718619 8.262410 37 H 6.895652 9.101007 4.065798 5.634870 8.113728 38 H 8.056118 10.295357 5.827861 3.491289 9.113261 39 H 6.623296 8.677378 4.887658 3.492290 7.491632 40 H 5.165107 7.235468 2.525453 5.645563 6.255745 41 H 4.126212 4.411405 4.937813 10.681260 4.472504 42 H 7.025197 6.026031 8.283645 14.884231 6.961631 43 H 6.652002 5.947286 7.440766 14.657205 6.870177 44 H 3.262613 3.968895 4.036978 10.875192 4.124930 45 H 2.522278 4.196034 2.737372 9.113520 3.755935 46 H 5.645021 6.909842 3.002224 9.651607 6.642899 47 H 6.656203 7.875428 3.486554 10.576344 7.732212 48 H 6.074740 6.861076 4.184839 11.331559 6.938866 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345958 1.553554 0.000000 14 C 4.760582 2.549289 1.563841 0.000000 15 C 5.839118 3.921332 2.560261 1.535517 0.000000 16 C 5.442971 2.968016 2.521216 1.506479 2.487525 17 C 7.220651 4.774823 4.810227 3.917145 4.684019 18 C 6.668076 4.355195 4.256251 3.668897 4.359713 19 C 10.329624 8.891800 8.888971 8.909402 9.277195 20 C 7.372048 5.318658 5.261225 4.931406 5.495152 21 C 8.340617 6.338532 6.491898 6.137546 6.787148 22 C 9.211400 7.410115 7.553950 7.334019 7.902589 23 C 9.214850 7.603529 7.587691 7.528119 7.942614 24 C 8.347787 6.779815 6.569724 6.589205 6.879311 25 C 7.383666 5.594627 5.322172 5.229830 5.568215 26 C 3.218315 2.512410 1.526218 2.538097 3.003538 27 C 3.605577 3.567742 2.533146 3.629261 3.682345 28 C 4.237287 4.702517 3.806444 4.778969 4.685022 29 C 4.539703 5.064359 4.351015 5.133803 5.126205 30 C 4.232709 4.383406 3.849071 4.427624 4.658907 31 C 3.575755 3.107891 2.562997 3.125091 3.625103 32 H 3.131873 4.461630 5.200918 6.636302 7.615652 33 H 1.080477 2.854961 3.538760 4.813044 5.838145 34 H 4.374209 2.655152 1.924545 2.488238 3.076052 35 H 4.872961 2.750113 2.166485 1.092115 2.154508 36 H 8.144610 5.732820 5.869246 4.953819 5.683938 37 H 8.578772 6.487820 6.781112 6.303476 7.067103 38 H 10.039053 8.262412 8.510324 8.263408 8.883000 39 H 8.601368 7.243080 6.914452 7.064463 7.216392 40 H 6.851252 5.129173 4.619274 4.608381 4.789542 41 H 3.912427 3.807808 2.725391 3.871169 3.833175 42 H 5.363197 6.108936 5.433869 6.185460 6.094076 43 H 4.887618 5.066480 4.698354 5.102196 5.371944 44 H 2.733848 1.090371 2.190335 2.807990 4.226905 45 H 3.309070 1.090316 2.180515 2.761840 4.198598 46 H 6.023193 4.220460 2.781737 2.169497 1.092031 47 H 6.795348 4.715415 3.510910 2.171545 1.092350 48 H 5.800471 4.242397 2.824846 2.173979 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431316 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734909 6.613676 5.702212 0.000000 20 C 3.596569 2.537513 1.474678 4.227615 0.000000 21 C 4.716938 3.034779 2.503548 3.719591 1.400245 22 C 5.972918 4.411632 3.775463 2.453552 2.420878 23 C 6.316449 5.202728 4.266777 1.435442 2.792173 24 C 5.538472 4.939344 3.764796 2.453807 2.421005 25 C 4.155856 3.756632 2.486850 3.720128 1.399857 26 C 3.866639 6.243133 5.748641 10.259129 6.749729 27 C 4.882233 7.240978 6.555135 10.498775 7.364328 28 C 6.137907 8.534832 7.909169 11.834654 8.745852 29 C 6.585732 8.991395 8.551435 12.880112 9.539445 30 C 5.874166 8.214062 7.955374 12.694354 9.080020 31 C 4.527759 6.848236 6.598239 11.451571 7.747404 32 H 6.811816 8.020807 7.118489 8.895384 7.198292 33 H 5.697791 7.609127 7.193379 11.234780 8.049632 34 H 2.453242 4.195555 3.175792 7.072223 3.772580 35 H 2.120047 4.267281 4.329110 9.790091 5.699090 36 H 3.489721 1.079778 2.208768 6.611389 2.940053 37 H 4.822894 2.753564 2.729220 4.584751 2.161130 38 H 6.859532 5.077143 4.648623 2.675349 3.403678 39 H 6.179916 5.875687 4.633382 2.675758 3.403976 40 H 3.778624 4.023013 2.686496 4.593626 2.150926 41 H 4.904164 7.143615 6.283717 9.740907 6.905853 42 H 7.650925 10.059206 9.629281 13.898781 10.611351 43 H 6.517746 8.773091 8.654862 13.586063 9.854581 44 H 3.356401 5.095724 4.951306 9.788082 6.059552 45 H 2.579348 3.930722 3.508933 8.030060 4.423319 46 H 2.771824 4.805888 4.202480 8.590611 5.102944 47 H 2.697442 4.501091 4.416722 9.468465 5.611683 48 H 3.440357 5.716501 5.412533 10.249773 6.538537 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399686 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386121 0.000000 26 C 8.006009 9.042618 8.998337 7.905051 6.702839 27 C 8.679150 9.581467 9.338067 8.132286 7.057068 28 C 10.062349 10.964776 10.698604 9.472682 8.421870 29 C 10.818475 11.820588 11.681293 10.510839 9.378530 30 C 10.293861 11.396512 11.419802 10.343450 9.121525 31 C 8.937354 10.064434 10.147893 9.122167 7.867844 32 H 7.956476 8.390072 8.114343 7.365518 6.877266 33 H 9.046816 10.005135 10.067421 9.182621 8.135199 34 H 5.091949 5.978580 5.818529 4.709437 3.527082 35 H 6.793383 8.061479 8.385746 7.534705 6.162451 36 H 2.942620 4.261965 5.272392 5.281483 4.281291 37 H 1.084400 2.133406 3.385694 3.873386 3.401968 38 H 2.146858 1.083863 2.157565 3.408462 3.872989 39 H 3.873196 3.408572 2.157005 1.083982 2.147641 40 H 3.395675 3.872704 3.390759 2.142450 1.083568 41 H 8.239364 9.026753 8.651416 7.392892 6.419512 42 H 11.896481 12.887450 12.720154 11.530056 10.419671 43 H 11.021417 12.176239 12.282890 11.252879 9.998217 44 H 6.996879 8.149233 8.469602 7.717670 6.493496 45 H 5.341652 6.429138 6.724724 6.024336 4.851554 46 H 6.461683 7.448830 7.319212 6.159537 4.928057 47 H 6.817012 7.974576 8.117464 7.144972 5.828611 48 H 7.844156 8.946299 8.938156 7.824761 6.542675 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443014 2.785970 2.380743 1.390394 0.000000 31 C 1.394880 2.378963 2.720508 2.394060 1.384308 32 H 5.560175 5.493282 6.270951 7.038419 7.091783 33 H 3.049561 3.542946 3.917757 3.899531 3.446032 34 H 3.196782 3.609133 4.993479 5.876980 5.634950 35 H 2.758416 4.040116 4.998651 5.055690 4.099463 36 H 7.296776 8.316167 9.604986 10.031178 9.209362 37 H 8.304641 9.118489 10.487303 11.129046 10.480105 38 H 10.013939 10.597600 11.981787 12.807467 12.337670 39 H 8.132142 8.174948 9.462303 10.593266 10.567497 40 H 5.898417 6.137855 7.480929 8.486491 8.320507 41 H 2.146027 1.081634 2.146001 3.402902 3.867497 42 H 3.908178 3.404864 2.147680 1.083161 2.162233 43 H 3.410118 3.868864 3.377282 2.162213 1.083387 44 H 2.752557 3.992763 4.928302 4.987544 4.058891 45 H 3.461353 4.469159 5.690076 6.121622 5.430938 46 H 3.332396 3.678429 4.770698 5.476160 5.248331 47 H 4.010201 4.743016 5.666762 5.989986 5.425565 48 H 2.668769 3.205880 3.956693 4.270966 3.875665 31 32 33 34 35 31 C 0.000000 32 H 6.400359 0.000000 33 H 2.984009 4.162694 0.000000 34 H 4.434794 5.024621 4.939242 0.000000 35 H 2.823824 7.125648 4.718236 3.491070 0.000000 36 H 7.845885 8.834827 8.537982 5.235775 5.212356 37 H 9.101443 8.414223 9.218516 5.622422 6.806266 38 H 10.990958 9.136521 10.836900 6.999299 8.928257 39 H 9.422674 7.413430 9.462744 4.996039 8.072208 40 H 7.124833 6.524380 7.562926 2.752527 5.623853 41 H 3.367016 5.155049 4.125763 3.169518 4.522612 42 H 3.386795 7.796923 4.661534 6.930391 6.062981 43 H 2.135597 7.884364 3.962084 6.556523 4.572160 44 H 2.821555 5.160972 2.696457 3.633607 2.562774 45 H 4.113807 4.605195 3.796817 2.539758 3.070252 46 H 4.258966 7.389613 6.179886 2.648053 3.061398 47 H 4.432721 8.586351 6.758266 3.889286 2.512527 48 H 3.076807 7.833445 5.640713 3.743049 2.474027 36 37 38 39 40 36 H 0.000000 37 H 2.336587 0.000000 38 H 4.726899 2.457402 0.000000 39 H 6.291850 4.957326 4.303443 0.000000 40 H 4.747474 4.298085 4.956549 2.472126 0.000000 41 H 8.219351 8.790211 10.065197 7.333064 5.455595 42 H 11.095104 12.212117 13.878835 11.571720 9.507931 43 H 9.719339 11.123960 13.085629 11.529323 9.238724 44 H 5.985816 7.000234 8.945435 8.242370 6.075931 45 H 4.836243 5.447299 7.241154 6.598909 4.561237 46 H 5.816755 6.899174 8.475778 6.380789 4.040702 47 H 5.393066 7.007438 8.908409 7.555984 5.157794 48 H 6.714322 8.125859 9.936806 8.085805 5.700245 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518513 0.000000 44 H 4.475565 5.984490 4.538691 0.000000 45 H 4.538519 7.176787 6.087473 1.771963 0.000000 46 H 3.518039 6.436043 6.082767 4.762078 4.411224 47 H 4.911888 6.909448 6.005999 4.907000 4.852955 48 H 3.563882 5.172207 4.573868 4.424173 4.756209 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319173 0.0729733 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4774915437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4350354280 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000131 -0.000009 -0.000001 Rot= 1.000000 0.000000 0.000002 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2739 2723. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3665 3664. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001176 0.000001645 0.000001027 2 9 0.000000532 0.000001714 0.000001264 3 9 -0.000001301 -0.000000709 -0.000000890 4 8 -0.000000220 -0.000000599 -0.000000473 5 7 0.000001872 -0.000000835 -0.000000189 6 7 0.000001547 -0.000000945 -0.000000871 7 7 0.000002993 -0.000001561 -0.000000122 8 7 0.000000133 0.000000728 0.000000267 9 7 -0.000000279 -0.000003086 -0.000002189 10 6 0.000002327 -0.000001394 -0.000000708 11 6 0.000001270 -0.000000461 0.000000643 12 6 -0.000000203 0.000000184 0.000000718 13 6 -0.000000321 0.000000737 -0.000000081 14 6 -0.000000448 0.000001184 0.000000817 15 6 -0.000001345 0.000001749 0.000000847 16 6 -0.000001390 0.000001017 -0.000000146 17 6 -0.000000376 0.000001084 0.000001147 18 6 0.000000049 0.000000590 -0.000000134 19 6 0.000000449 -0.000002835 -0.000000832 20 6 0.000000138 -0.000000629 0.000000073 21 6 0.000000406 -0.000000348 -0.000000193 22 6 0.000000721 -0.000001124 -0.000000500 23 6 -0.000000515 -0.000001365 -0.000001625 24 6 -0.000000291 -0.000002029 -0.000000897 25 6 -0.000001091 -0.000000685 -0.000000836 26 6 -0.000000330 0.000000261 0.000000866 27 6 -0.000000544 0.000000006 -0.000000426 28 6 -0.000001517 0.000000401 0.000000286 29 6 -0.000000431 0.000000567 0.000000094 30 6 -0.000000341 0.000001441 0.000000673 31 6 -0.000000691 0.000001718 0.000000977 32 1 0.000002237 -0.000002306 -0.000001048 33 1 0.000001734 -0.000000265 0.000000163 34 1 -0.000000597 -0.000000771 -0.000000091 35 1 -0.000000158 0.000001879 0.000001031 36 1 0.000000476 0.000001518 0.000000993 37 1 0.000001012 0.000000113 0.000000190 38 1 0.000000970 -0.000001186 -0.000000596 39 1 -0.000001101 -0.000002128 -0.000001533 40 1 -0.000001038 -0.000000880 -0.000000996 41 1 -0.000001026 -0.000000653 -0.000000685 42 1 -0.000001112 0.000000806 0.000000328 43 1 -0.000000046 0.000001837 0.000001114 44 1 0.000001452 0.000001119 0.000000689 45 1 0.000001323 0.000000393 0.000000471 46 1 -0.000002028 0.000000662 -0.000000011 47 1 -0.000002151 0.000001817 0.000000778 48 1 -0.000001926 0.000001625 0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003086 RMS 0.000001123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001161 RMS 0.000000224 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 DE= -1.86D-09 DEPred=-2.15D-09 R= 8.65D-01 Trust test= 8.65D-01 RLast= 3.58D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00000 0.00009 0.00278 0.00358 0.00522 Eigenvalues --- 0.00655 0.00879 0.00991 0.01238 0.01498 Eigenvalues --- 0.01575 0.01754 0.01803 0.01890 0.01952 Eigenvalues --- 0.02028 0.02077 0.02127 0.02145 0.02158 Eigenvalues --- 0.02177 0.02223 0.02227 0.02240 0.02265 Eigenvalues --- 0.02272 0.02287 0.02359 0.02549 0.02673 Eigenvalues --- 0.02689 0.03240 0.03435 0.04132 0.04669 Eigenvalues --- 0.04867 0.05195 0.05286 0.05475 0.05554 Eigenvalues --- 0.05763 0.05822 0.06087 0.06586 0.07068 Eigenvalues --- 0.07880 0.08391 0.08620 0.09203 0.11605 Eigenvalues --- 0.13048 0.13430 0.14078 0.14894 0.15320 Eigenvalues --- 0.15687 0.15752 0.15796 0.15910 0.15968 Eigenvalues --- 0.15989 0.15996 0.16022 0.16683 0.17419 Eigenvalues --- 0.18401 0.19060 0.19428 0.20142 0.21121 Eigenvalues --- 0.21453 0.21780 0.22190 0.22528 0.22896 Eigenvalues --- 0.23373 0.23702 0.23875 0.24543 0.24783 Eigenvalues --- 0.25032 0.25196 0.25461 0.25945 0.26663 Eigenvalues --- 0.28475 0.28839 0.29382 0.31334 0.31651 Eigenvalues --- 0.32395 0.32588 0.33453 0.33710 0.34422 Eigenvalues --- 0.34578 0.34611 0.35054 0.35215 0.35391 Eigenvalues --- 0.35408 0.35480 0.35557 0.35600 0.35612 Eigenvalues --- 0.35748 0.35919 0.36008 0.36534 0.37217 Eigenvalues --- 0.38801 0.39100 0.39568 0.41053 0.41661 Eigenvalues --- 0.42343 0.43002 0.43315 0.44874 0.45312 Eigenvalues --- 0.46193 0.46285 0.47187 0.47564 0.47681 Eigenvalues --- 0.48119 0.49206 0.49910 0.51078 0.51249 Eigenvalues --- 0.52618 0.52736 0.54021 0.55455 0.59634 Eigenvalues --- 0.63408 0.67046 1.27779 Eigenvalue 1 is 5.56D-08 Eigenvector: D6 D5 D7 D33 D93 1 0.21509 0.20820 0.18972 -0.18039 -0.17924 D54 D16 D35 D15 D36 1 0.17511 0.16782 -0.16666 0.16106 -0.15788 Eigenvalue 2 is 8.65D-05 Eigenvector: D16 D15 D14 D13 D12 1 -0.35117 -0.34392 -0.33986 -0.19318 -0.17408 D19 D93 D18 D17 D60 1 -0.17005 -0.16323 -0.16281 -0.15874 0.14711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 83 82 81 80 79 RFO step: Lambda=-2.38440108D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.20110 0.01056 0.46743 0.18302 0.13789 Iteration 1 RMS(Cart)= 0.00001516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86068 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11294 0.00000 0.00000 0.00000 0.00001 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90068 0.00000 0.00000 -0.00001 -0.00001 1.90067 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92284 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 0.00000 0.00000 0.00000 0.00000 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10974 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 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0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14149 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12763 0.00000 0.00001 0.00000 0.00001 3.12764 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11308 0.00000 0.00000 -0.00001 -0.00001 -3.11308 D5 1.26405 0.00000 0.00001 0.00002 0.00003 1.26408 D6 -0.84941 0.00000 0.00001 0.00002 0.00002 -0.84939 D7 -2.95042 0.00000 0.00001 0.00002 0.00002 -2.95040 D8 0.00509 0.00000 0.00000 0.00000 0.00000 0.00509 D9 3.08664 0.00000 0.00001 0.00000 0.00001 3.08665 D10 -0.00611 0.00000 0.00000 0.00000 0.00000 -0.00611 D11 -3.14019 0.00000 -0.00001 0.00000 0.00000 -3.14019 D12 -3.08129 0.00000 -0.00001 0.00000 -0.00001 -3.08129 D13 0.06782 0.00000 -0.00001 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0.00000 0.00001 3.10870 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00001 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00239 0.00000 0.00000 0.00000 0.00000 0.00239 D112 -3.13721 0.00000 0.00000 0.00000 -0.00001 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00001 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00001 0.00001 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.858167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992886 7.927671 6.677176 2 9 0 -2.007169 10.812290 2.835668 3 9 0 2.411852 9.469651 -0.000267 4 8 0 1.072996 8.393464 4.471037 5 7 0 1.117282 11.169580 5.084521 6 7 0 2.151593 10.906429 5.915072 7 7 0 2.699940 12.550512 4.462614 8 7 0 -0.511362 7.358169 6.486193 9 7 0 3.789775 4.281978 11.978673 10 6 0 3.071497 11.759072 5.503596 11 6 0 1.464382 12.145061 4.227315 12 6 0 -0.104904 10.396116 5.145251 13 6 0 -0.064499 9.169017 4.193345 14 6 0 -1.365182 8.319384 4.372097 15 6 0 -1.373686 7.104172 3.433483 16 6 0 -1.499349 7.859264 5.800300 17 6 0 -2.209246 7.235681 8.040499 18 6 0 -0.890928 7.007123 7.765304 19 6 0 2.997858 4.744334 11.268491 20 6 0 0.109706 6.429028 8.681390 21 6 0 -0.108374 6.398538 10.064212 22 6 0 0.832842 5.843710 10.916367 23 6 0 2.017532 5.316262 10.389654 24 6 0 2.251302 5.348998 9.010571 25 6 0 1.300624 5.902646 8.167353 26 6 0 0.062368 9.652419 2.751275 27 6 0 1.187885 9.325561 1.997017 28 6 0 1.313108 9.799821 0.701455 29 6 0 0.352737 10.600391 0.105752 30 6 0 -0.775794 10.932640 0.846848 31 6 0 -0.899405 10.457762 2.141267 32 1 0 4.042480 11.816367 5.974885 33 1 0 0.795119 12.524412 3.468624 34 1 0 0.904895 7.946715 5.320350 35 1 0 -2.219811 8.956940 4.135778 36 1 0 -2.757754 7.022078 8.945725 37 1 0 -1.011550 6.825683 10.485810 38 1 0 0.658262 5.825572 11.985923 39 1 0 3.170032 4.940509 8.605493 40 1 0 1.475453 5.924318 7.098200 41 1 0 1.961242 8.705583 2.430004 42 1 0 0.485209 10.953958 -0.909472 43 1 0 -1.559161 11.555895 0.432581 44 1 0 -0.946183 11.045188 4.900580 45 1 0 -0.210396 10.061395 6.177541 46 1 0 -0.494463 6.482326 3.614607 47 1 0 -2.270250 6.502750 3.599895 48 1 0 -1.364981 7.426575 2.389907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904065 0.000000 3 F 8.727952 5.419682 0.000000 4 O 4.649238 4.244122 4.789914 0.000000 5 N 5.471746 3.866159 5.515500 2.843439 0.000000 6 N 5.993285 5.175605 6.092889 3.092507 1.352355 7 N 7.660497 5.274964 5.430654 4.464086 2.190559 8 N 2.553188 5.243540 7.421435 2.764576 4.375388 9 N 9.348873 12.642945 13.126524 8.980523 10.104979 10 C 7.268677 5.814386 5.997423 4.048148 2.083766 11 C 6.607227 3.970469 5.091951 3.779823 1.344189 12 C 4.096395 3.020925 5.802478 2.419220 1.447644 13 C 4.035568 2.884025 4.879455 1.404454 2.488585 14 C 2.848903 2.997890 5.891236 2.441308 3.846270 15 C 3.717729 3.809045 5.631734 2.953819 5.045631 16 C 1.733276 4.215126 7.178956 2.944362 4.279871 17 C 1.718019 6.318483 9.539344 4.985442 5.939626 18 C 2.539618 6.326658 8.790705 4.078129 5.342804 19 C 8.191631 11.531821 12.233436 7.951518 9.113827 20 C 3.986086 7.607011 9.482428 4.744893 6.035355 21 C 4.704324 8.679773 10.820213 6.054665 7.004455 22 C 6.078637 9.902027 11.610926 6.935502 7.902925 23 C 6.760639 10.171885 11.196275 6.737310 7.950862 24 C 6.292519 9.279631 9.909629 5.591471 7.111894 25 C 4.975498 7.966992 8.981557 4.463042 6.105577 26 C 5.265172 2.373901 3.622770 2.358796 2.976349 27 C 6.429373 3.622440 2.346913 2.646277 3.596954 28 C 7.599722 4.074825 1.344866 4.030538 4.596287 29 C 7.843484 3.614762 2.351546 4.944190 5.069186 30 C 6.923732 2.342258 3.608190 4.795851 4.647338 31 C 5.599865 1.354630 4.065336 3.685040 3.638194 32 H 8.069173 6.889202 6.623327 4.774480 3.125358 33 H 6.765636 3.344371 4.896794 4.259904 2.133186 34 H 4.127231 4.781765 5.735784 0.974256 3.238454 35 H 2.848815 2.275484 6.230734 3.357452 4.114861 36 H 2.453915 7.229237 10.618202 6.047989 6.864880 37 H 4.432354 8.683833 11.343194 6.555971 7.250882 38 H 6.777352 10.756349 12.650025 7.952332 8.740622 39 H 7.114991 9.724819 9.754336 5.780500 7.443947 40 H 4.914950 7.361393 7.989648 3.627760 5.629917 41 H 6.571682 4.511216 2.587096 2.247713 3.718872 42 H 8.877657 4.500899 2.596493 5.987612 6.031083 43 H 7.363053 2.555091 4.506519 5.765271 5.380811 44 H 4.130884 2.333193 6.146301 3.360540 2.075378 45 H 3.541845 3.867861 6.737333 2.709473 2.045849 46 H 4.208380 4.652270 5.517073 2.615884 5.169982 47 H 3.467313 4.384677 6.609520 3.938399 5.954729 48 H 4.613225 3.474791 4.914424 3.348090 5.237619 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472992 6.431778 0.000000 9 N 9.128759 11.227090 7.624308 0.000000 10 C 1.320052 1.359440 5.759368 9.917131 0.000000 11 C 2.203405 1.321499 5.649817 11.283576 2.088229 12 C 2.438201 3.602023 3.345512 9.962271 3.474994 13 C 3.300607 4.375973 2.955673 9.967442 4.273127 14 C 4.630472 5.868207 2.474336 10.036644 5.726767 15 C 5.748307 6.878674 3.182319 10.375277 6.761147 16 C 4.756865 6.436711 1.302944 8.885049 6.015744 17 C 6.083482 8.071481 2.305142 7.760273 7.401567 18 C 5.280614 7.384529 1.379648 6.862061 6.587652 19 C 8.206502 10.360751 6.482063 1.159855 9.079978 20 C 5.645258 7.872736 2.463315 5.387468 6.876042 21 C 6.530229 8.781305 3.726327 4.831206 7.723090 22 C 7.237622 9.493060 4.871028 3.508697 8.324732 23 C 7.161691 9.377092 5.079537 2.595298 8.154398 24 C 6.362161 8.529185 4.247537 3.509282 7.352594 25 C 5.552906 7.738043 2.868474 4.832038 6.673030 26 C 3.993371 4.276027 4.420674 11.308407 4.590001 27 C 4.333478 4.331950 5.187559 11.482204 4.665412 28 C 5.395316 4.861678 6.538619 12.796722 5.476417 29 C 6.089150 5.319265 7.208931 13.881708 6.153935 30 C 5.852963 5.269915 6.681989 13.747482 6.096716 31 C 4.873551 4.766922 5.351302 12.526103 5.363462 32 H 2.099290 2.151359 6.393312 9.637238 1.080835 33 H 3.231563 2.148729 6.123943 12.219927 3.147817 34 H 3.266168 5.015261 1.926489 8.129336 4.388828 35 H 5.106425 6.101192 3.316521 10.930755 6.141728 36 H 6.955194 8.969297 3.347914 7.718618 8.262417 37 H 6.895622 9.100974 4.065792 5.634873 8.113696 38 H 8.056077 10.295312 5.827857 3.491290 9.113215 39 H 6.623276 8.677361 4.887656 3.492290 7.491614 40 H 5.165112 7.235478 2.525454 5.645563 6.255755 41 H 4.126215 4.411424 4.937810 10.681240 4.472519 42 H 7.025204 6.026053 8.283641 14.884211 6.961647 43 H 6.652008 5.947299 7.440766 14.657190 6.870187 44 H 3.262616 3.968883 4.036997 10.875188 4.124926 45 H 2.522294 4.196039 2.737384 9.113515 3.755946 46 H 5.645036 6.909863 3.002231 9.651623 6.642921 47 H 6.656210 7.875437 3.486566 10.576372 7.732222 48 H 6.074740 6.861081 4.184841 11.331568 6.938870 11 12 13 14 15 11 C 0.000000 12 C 2.522712 0.000000 13 C 3.345963 1.553554 0.000000 14 C 4.760588 2.549290 1.563842 0.000000 15 C 5.839123 3.921333 2.560263 1.535516 0.000000 16 C 5.442981 2.968027 2.521220 1.506477 2.487524 17 C 7.220660 4.774836 4.810230 3.917145 4.684021 18 C 6.668078 4.355202 4.256249 3.668896 4.359718 19 C 10.329593 8.891785 8.888956 8.909397 9.277208 20 C 7.372040 5.318658 5.261220 4.931404 5.495161 21 C 8.340591 6.338518 6.491883 6.137539 6.787157 22 C 9.211367 7.410097 7.553933 7.334012 7.902599 23 C 9.214819 7.603512 7.587675 7.528112 7.942625 24 C 8.347769 6.779808 6.569714 6.589202 6.879323 25 C 7.383662 5.594630 5.322168 5.229829 5.568224 26 C 3.218322 2.512406 1.526217 2.538099 3.003535 27 C 3.605588 3.567740 2.533147 3.629263 3.682343 28 C 4.237301 4.702515 3.806443 4.778969 4.685015 29 C 4.539718 5.064358 4.351016 5.133803 5.126195 30 C 4.232719 4.383403 3.849072 4.427626 4.658898 31 C 3.575761 3.107886 2.562998 3.125093 3.625097 32 H 3.131873 4.461636 5.200925 6.636311 7.615665 33 H 1.080478 2.854955 3.538763 4.813048 5.838147 34 H 4.374227 2.655168 1.924548 2.488235 3.076048 35 H 4.872964 2.750109 2.166486 1.092115 2.154506 36 H 8.144617 5.732830 5.869248 4.953820 5.683942 37 H 8.578740 6.487801 6.781093 6.303466 7.067108 38 H 10.039013 8.262390 8.510304 8.263399 8.883010 39 H 8.601352 7.243074 6.914443 7.064460 7.216404 40 H 6.851259 5.129182 4.619275 4.608382 4.789551 41 H 3.912442 3.807812 2.725394 3.871172 3.833175 42 H 5.363215 6.108935 5.433870 6.185459 6.094063 43 H 4.887631 5.066479 4.698356 5.102198 5.371932 44 H 2.733831 1.090371 2.190334 2.807999 4.226906 45 H 3.309068 1.090316 2.180518 2.761840 4.198603 46 H 6.023209 4.220471 2.781747 2.169498 1.092030 47 H 6.795352 4.715416 3.510912 2.171545 1.092350 48 H 5.800471 4.242391 2.824844 2.173979 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734907 6.613674 5.702210 0.000000 20 C 3.596570 2.537513 1.474678 4.227613 0.000000 21 C 4.716935 3.034779 2.503546 3.719591 1.400244 22 C 5.972915 4.411632 3.775462 2.453551 2.420877 23 C 6.316445 5.202726 4.266774 1.435443 2.792170 24 C 5.538471 4.939343 3.764795 2.453807 2.421004 25 C 4.155857 3.756630 2.486848 3.720128 1.399857 26 C 3.866642 6.243135 5.748639 10.259112 6.749723 27 C 4.882235 7.240979 6.555132 10.498756 7.364321 28 C 6.137906 8.534832 7.909165 11.834635 8.745844 29 C 6.585733 8.991398 8.551433 12.880094 9.539439 30 C 5.874169 8.214068 7.955374 12.694339 9.080016 31 C 4.527764 6.848242 6.598240 11.451556 7.747400 32 H 6.811829 8.020818 7.118493 8.895345 7.198285 33 H 5.697799 7.609135 7.193379 11.234750 8.049623 34 H 2.453240 4.195552 3.175786 7.072209 3.772571 35 H 2.120045 4.267281 4.329108 9.790083 5.699086 36 H 3.489722 1.079778 2.208768 6.611387 2.940052 37 H 4.822887 2.753565 2.729217 4.584752 2.161129 38 H 6.859528 5.077144 4.648622 2.675349 3.403676 39 H 6.179916 5.875685 4.633380 2.675760 3.403975 40 H 3.778625 4.023009 2.686494 4.593627 2.150927 41 H 4.904166 7.143615 6.283714 9.740889 6.905847 42 H 7.650924 10.059207 9.629278 13.898764 10.611344 43 H 6.517750 8.773099 8.654865 13.586050 9.854579 44 H 3.356427 5.095759 4.951330 9.788080 6.059568 45 H 2.579359 3.930734 3.508944 8.030056 4.423326 46 H 2.771823 4.805886 4.202484 8.590627 5.102955 47 H 2.697443 4.501097 4.416735 9.468493 5.611703 48 H 3.440356 5.716503 5.412537 10.249782 6.538544 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789223 2.426691 1.399139 0.000000 25 C 2.414386 2.789152 2.407576 1.386121 0.000000 26 C 8.005994 9.042600 8.998319 7.905039 6.702834 27 C 8.679135 9.581448 9.338048 8.132272 7.057061 28 C 10.062333 10.964756 10.698584 9.472668 8.421862 29 C 10.818462 11.820571 11.681275 10.510827 9.378524 30 C 10.293849 11.396496 11.419786 10.343440 9.121522 31 C 8.937342 10.064419 10.147878 9.122158 7.867841 32 H 7.956448 8.390033 8.114306 7.365498 6.877266 33 H 9.046790 10.005102 10.067392 9.182604 8.135194 34 H 5.091934 5.978564 5.818513 4.709425 3.527074 35 H 6.793373 8.061469 8.385736 7.534700 6.162449 36 H 2.942623 4.261967 5.272390 5.281482 4.281288 37 H 1.084400 2.133408 3.385695 3.873387 3.401968 38 H 2.146857 1.083863 2.157565 3.408463 3.872990 39 H 3.873197 3.408573 2.157006 1.083981 2.147640 40 H 3.395676 3.872704 3.390759 2.142451 1.083569 41 H 8.239350 9.026735 8.651398 7.392879 6.419505 42 H 11.896467 12.887433 12.720136 11.530044 10.419664 43 H 11.021408 12.176227 12.282876 11.252871 9.998215 44 H 6.996883 8.149232 8.469600 7.717675 6.493511 45 H 5.341641 6.429127 6.724718 6.024342 4.851569 46 H 6.461693 7.448843 7.319227 6.159552 4.928068 47 H 6.817034 7.974602 8.117490 7.144998 5.828631 48 H 7.844161 8.946306 8.938163 7.824770 6.542682 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825201 2.428898 1.384951 0.000000 30 C 2.443016 2.785970 2.380742 1.390394 0.000000 31 C 1.394882 2.378964 2.720507 2.394061 1.384309 32 H 5.560181 5.493292 6.270963 7.038432 7.091791 33 H 3.049567 3.542957 3.917771 3.899547 3.446044 34 H 3.196783 3.609133 4.993478 5.876981 5.634952 35 H 2.758420 4.040121 4.998654 5.055694 4.099468 36 H 7.296779 8.316168 9.604986 10.031181 9.209368 37 H 8.304623 9.118471 10.487284 11.129030 10.480089 38 H 10.013919 10.597579 11.981765 12.807448 12.337652 39 H 8.132130 8.174934 9.462288 10.593253 10.567486 40 H 5.898415 6.137851 7.480924 8.486488 8.320506 41 H 2.146029 1.081634 2.146000 3.402901 3.867498 42 H 3.908180 3.404865 2.147682 1.083161 2.162231 43 H 3.410120 3.868865 3.377280 2.162212 1.083387 44 H 2.752542 3.992749 4.928283 4.987525 4.058872 45 H 3.461352 4.469164 5.690079 6.121623 5.430933 46 H 3.332401 3.678434 4.770696 5.476155 5.248327 47 H 4.010197 4.743014 5.666753 5.989972 5.425551 48 H 2.668763 3.205875 3.956682 4.270951 3.875650 31 32 33 34 35 31 C 0.000000 32 H 6.400364 0.000000 33 H 2.984013 4.162694 0.000000 34 H 4.434796 5.024646 4.939256 0.000000 35 H 2.823829 7.125653 4.718237 3.491068 0.000000 36 H 7.845892 8.834833 8.537987 5.235771 5.212357 37 H 9.101426 8.414190 9.218485 5.622406 6.806252 38 H 10.990940 9.136473 10.836862 6.999282 8.928245 39 H 9.422665 7.413413 9.462728 4.996027 8.072204 40 H 7.124833 6.524393 7.562931 2.752522 5.623852 41 H 3.367018 5.155066 4.125777 3.169518 4.522616 42 H 3.386795 7.796941 4.661554 6.930391 6.062983 43 H 2.135599 7.884374 3.962098 6.556526 4.572165 44 H 2.821535 5.160969 2.696430 3.633624 2.562778 45 H 4.113800 4.605209 3.796808 2.539788 3.070240 46 H 4.258967 7.389638 6.179898 2.648055 3.061398 47 H 4.432712 8.586365 6.758265 3.889286 2.512521 48 H 3.076796 7.833452 5.640710 3.743043 2.474028 36 37 38 39 40 36 H 0.000000 37 H 2.336592 0.000000 38 H 4.726902 2.457404 0.000000 39 H 6.291847 4.957328 4.303444 0.000000 40 H 4.747469 4.298085 4.956550 2.472127 0.000000 41 H 8.219351 8.790195 10.065178 7.333050 5.455592 42 H 11.095107 12.212100 13.878815 11.571707 9.507927 43 H 9.719349 11.123947 13.085614 11.529315 9.238724 44 H 5.985850 7.000235 8.945430 8.242373 6.075949 45 H 4.836250 5.447280 7.241137 6.598918 4.561261 46 H 5.816754 6.899181 8.475791 6.380804 4.040713 47 H 5.393075 7.007456 8.908435 7.556009 5.157811 48 H 6.714326 8.125861 9.936813 8.085813 5.700251 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518508 0.000000 44 H 4.475558 5.984472 4.538675 0.000000 45 H 4.538532 7.176788 6.087468 1.771966 0.000000 46 H 3.518046 6.436035 6.082761 4.762088 4.411242 47 H 4.911889 6.909429 6.005981 4.907003 4.852959 48 H 3.563879 5.172189 4.573851 4.424164 4.756208 46 47 48 46 H 0.000000 47 H 1.775965 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319163 0.0729735 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4772552606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4347991808 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000032 -0.000004 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 3634 726. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3042 2472. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000255 0.000002010 0.000001243 2 9 0.000000200 0.000001972 0.000001614 3 9 -0.000001929 -0.000000327 -0.000000272 4 8 -0.000001493 -0.000000497 -0.000000821 5 7 0.000002105 -0.000001627 0.000000047 6 7 0.000000757 -0.000000822 -0.000000117 7 7 0.000001634 -0.000001247 -0.000000500 8 7 -0.000000559 0.000000460 0.000000851 9 7 -0.000000135 -0.000003421 -0.000001809 10 6 0.000002322 -0.000002145 -0.000000807 11 6 0.000001908 -0.000000055 0.000000002 12 6 0.000001083 0.000001311 0.000000894 13 6 0.000000449 -0.000000136 0.000000805 14 6 -0.000000439 0.000001682 -0.000000367 15 6 -0.000001927 0.000001218 0.000000529 16 6 0.000000524 0.000001055 0.000000462 17 6 0.000000295 0.000001563 0.000001035 18 6 0.000000129 0.000000386 -0.000000579 19 6 0.000000087 -0.000001825 -0.000001773 20 6 -0.000000003 0.000000080 -0.000000613 21 6 0.000000431 -0.000001033 -0.000000065 22 6 0.000000399 -0.000000881 -0.000000479 23 6 -0.000000025 -0.000002495 -0.000000853 24 6 -0.000000860 -0.000002121 -0.000001002 25 6 -0.000000314 0.000000098 -0.000000828 26 6 -0.000000468 0.000000613 -0.000000272 27 6 -0.000001492 0.000000081 0.000000042 28 6 -0.000000329 -0.000000176 -0.000001043 29 6 -0.000000802 0.000000732 0.000000430 30 6 -0.000000496 0.000001303 0.000001111 31 6 0.000000234 0.000000749 0.000000392 32 1 0.000002209 -0.000002526 -0.000001040 33 1 0.000001930 -0.000000073 0.000000252 34 1 -0.000000685 -0.000000033 -0.000000181 35 1 -0.000000088 0.000002040 0.000000941 36 1 0.000000377 0.000001318 0.000000715 37 1 0.000001210 0.000000052 0.000000307 38 1 0.000001091 -0.000001237 -0.000000595 39 1 -0.000000969 -0.000002265 -0.000001428 40 1 -0.000001229 -0.000001153 -0.000000613 41 1 -0.000000955 -0.000000585 -0.000000398 42 1 -0.000000767 0.000000800 0.000000257 43 1 -0.000000138 0.000001880 0.000001356 44 1 0.000001039 0.000000573 0.000001227 45 1 0.000001422 0.000000354 0.000000310 46 1 -0.000001686 0.000000776 0.000000080 47 1 -0.000001949 0.000001949 0.000000784 48 1 -0.000001842 0.000001624 0.000000768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003421 RMS 0.000001136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001639 RMS 0.000000285 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 DE= -1.33D-10 DEPred=-3.86D-11 R= 3.45D+00 Trust test= 3.45D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00000 0.00037 0.00272 0.00397 0.00465 Eigenvalues --- 0.00778 0.00857 0.01255 0.01313 0.01510 Eigenvalues --- 0.01609 0.01720 0.01810 0.01872 0.01940 Eigenvalues --- 0.02048 0.02105 0.02137 0.02147 0.02163 Eigenvalues --- 0.02189 0.02214 0.02230 0.02245 0.02267 Eigenvalues --- 0.02275 0.02338 0.02372 0.02503 0.02628 Eigenvalues --- 0.02773 0.02982 0.03708 0.04492 0.04654 Eigenvalues --- 0.04918 0.04970 0.05369 0.05453 0.05565 Eigenvalues --- 0.05586 0.05824 0.06141 0.07018 0.07608 Eigenvalues --- 0.08363 0.08389 0.08663 0.09128 0.11093 Eigenvalues --- 0.12831 0.13602 0.14172 0.14966 0.15142 Eigenvalues --- 0.15382 0.15766 0.15806 0.15917 0.15969 Eigenvalues --- 0.16004 0.16012 0.16037 0.16557 0.17960 Eigenvalues --- 0.18260 0.19144 0.19574 0.20215 0.20857 Eigenvalues --- 0.21413 0.22031 0.22305 0.22909 0.22927 Eigenvalues --- 0.23432 0.23438 0.23757 0.24426 0.24682 Eigenvalues --- 0.25023 0.25304 0.25706 0.26265 0.26991 Eigenvalues --- 0.28026 0.28719 0.29621 0.30699 0.31228 Eigenvalues --- 0.32352 0.33191 0.33653 0.33958 0.34400 Eigenvalues --- 0.34489 0.34681 0.34905 0.35201 0.35248 Eigenvalues --- 0.35415 0.35495 0.35543 0.35553 0.35606 Eigenvalues --- 0.35779 0.35983 0.36044 0.36300 0.36784 Eigenvalues --- 0.37653 0.39083 0.39315 0.41187 0.41578 Eigenvalues --- 0.41918 0.42955 0.43089 0.44211 0.45008 Eigenvalues --- 0.46047 0.46330 0.47149 0.47580 0.47851 Eigenvalues --- 0.48248 0.48811 0.50002 0.50536 0.51398 Eigenvalues --- 0.51561 0.52496 0.53952 0.55809 0.59375 Eigenvalues --- 0.62654 0.67065 1.27313 Eigenvalue 1 is 8.61D-08 Eigenvector: D5 D7 D6 D17 D19 1 -0.33223 -0.31871 -0.31267 -0.24088 -0.22190 D18 D64 D68 D66 D76 1 -0.21971 0.19744 0.17415 0.17069 -0.15657 En-DIIS/RFO-DIIS IScMMF= 0 using points: 84 83 82 81 80 RFO step: Lambda=-4.47464113D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.08811 0.23895 0.01386 0.50905 0.15002 Iteration 1 RMS(Cart)= 0.00000785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 -0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.229428D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992887 7.927672 6.677176 2 9 0 -2.007167 10.812297 2.835674 3 9 0 2.411857 9.469665 -0.000261 4 8 0 1.072990 8.393460 4.471031 5 7 0 1.117285 11.169573 5.084509 6 7 0 2.151589 10.906426 5.915068 7 7 0 2.699944 12.550506 4.462607 8 7 0 -0.511363 7.358173 6.486194 9 7 0 3.789781 4.281990 11.978680 10 6 0 3.071495 11.759068 5.503593 11 6 0 1.464388 12.145051 4.227300 12 6 0 -0.104903 10.396116 5.145248 13 6 0 -0.064502 9.169016 4.193342 14 6 0 -1.365184 8.319388 4.372095 15 6 0 -1.373688 7.104171 3.433486 16 6 0 -1.499349 7.859270 5.800301 17 6 0 -2.209246 7.235681 8.040498 18 6 0 -0.890927 7.007124 7.765303 19 6 0 2.997860 4.744338 11.268498 20 6 0 0.109707 6.429028 8.681390 21 6 0 -0.108378 6.398527 10.064212 22 6 0 0.832838 5.843702 10.916369 23 6 0 2.017532 5.316258 10.389658 24 6 0 2.251305 5.349000 9.010576 25 6 0 1.300629 5.902653 8.167357 26 6 0 0.062363 9.652417 2.751272 27 6 0 1.187882 9.325562 1.997016 28 6 0 1.313108 9.799827 0.701456 29 6 0 0.352736 10.600396 0.105753 30 6 0 -0.775797 10.932643 0.846849 31 6 0 -0.899408 10.457762 2.141267 32 1 0 4.042476 11.816362 5.974887 33 1 0 0.795133 12.524397 3.468600 34 1 0 0.904886 7.946716 5.320347 35 1 0 -2.219812 8.956945 4.135774 36 1 0 -2.757757 7.022072 8.945720 37 1 0 -1.011555 6.825667 10.485811 38 1 0 0.658258 5.825562 11.985925 39 1 0 3.170036 4.940513 8.605500 40 1 0 1.475460 5.924326 7.098205 41 1 0 1.961241 8.705587 2.430006 42 1 0 0.485213 10.953968 -0.909468 43 1 0 -1.559162 11.555902 0.432586 44 1 0 -0.946186 11.045186 4.900585 45 1 0 -0.210386 10.061394 6.177538 46 1 0 -0.494461 6.482332 3.614611 47 1 0 -2.270249 6.502746 3.599904 48 1 0 -1.364988 7.426571 2.389910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904064 0.000000 3 F 8.727953 5.419683 0.000000 4 O 4.649235 4.244116 4.789910 0.000000 5 N 5.471748 3.866149 5.515478 2.843434 0.000000 6 N 5.993281 5.175594 6.092877 3.092510 1.352353 7 N 7.660498 5.274957 5.430632 4.464087 2.190558 8 N 2.553187 5.243538 7.421437 2.764575 4.375384 9 N 9.348878 12.642945 13.126526 8.980531 10.104980 10 C 7.268674 5.814377 5.997408 4.048151 2.083764 11 C 6.607230 3.970460 5.091922 3.779819 1.344189 12 C 4.096397 3.020918 5.802470 2.419221 1.447643 13 C 4.035567 2.884022 4.879453 1.404452 2.488580 14 C 2.848904 2.997887 5.891238 2.441304 3.846263 15 C 3.717726 3.809051 5.631744 2.953811 5.045624 16 C 1.733275 4.215122 7.178957 2.944358 4.279865 17 C 1.718019 6.318481 9.539344 4.985440 5.939628 18 C 2.539619 6.326656 8.790705 4.078128 5.342804 19 C 8.191636 11.531823 12.233440 7.951527 9.113832 20 C 3.986088 7.607010 9.482428 4.744896 6.035357 21 C 4.704327 8.679777 10.820217 6.054673 7.004468 22 C 6.078640 9.902030 11.610931 6.935511 7.902936 23 C 6.760643 10.171888 11.196281 6.737320 7.950871 24 C 6.292523 9.279634 9.909634 5.591479 7.111896 25 C 4.975502 7.966992 8.981558 4.463044 6.105572 26 C 5.265170 2.373900 3.622769 2.358794 2.976343 27 C 6.429372 3.622439 2.346913 2.646273 3.596940 28 C 7.599723 4.074826 1.344865 4.030536 4.596271 29 C 7.843484 3.614763 2.351547 4.944186 5.069172 30 C 6.923731 2.342259 3.608191 4.795847 4.647328 31 C 5.599864 1.354631 4.065336 3.685037 3.638186 32 H 8.069166 6.889193 6.623315 4.774483 3.125356 33 H 6.765643 3.344363 4.896753 4.259895 2.133188 34 H 4.127225 4.781757 5.735783 0.974257 3.238447 35 H 2.848819 2.275480 6.230733 3.357447 4.114855 36 H 2.453913 7.229236 10.618201 6.047989 6.864886 37 H 4.432357 8.683838 11.343200 6.555980 7.250899 38 H 6.777355 10.756352 12.650030 7.952342 8.740635 39 H 7.114996 9.724822 9.754342 5.780509 7.443947 40 H 4.914956 7.361394 7.989649 3.627761 5.629909 41 H 6.571680 4.511214 2.587097 2.247709 3.718853 42 H 8.877658 4.500902 2.596493 5.987608 6.031067 43 H 7.363051 2.555091 4.506521 5.765266 5.380800 44 H 4.130878 2.333190 6.146301 3.360541 2.075383 45 H 3.541853 3.867859 6.737322 2.709469 2.045845 46 H 4.208379 4.652271 5.517077 2.615869 5.169967 47 H 3.467308 4.384688 6.609532 3.938389 5.954722 48 H 4.613221 3.474800 4.914438 3.348085 5.237614 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472986 6.431774 0.000000 9 N 9.128758 11.227085 7.624313 0.000000 10 C 1.320052 1.359440 5.759362 9.917125 0.000000 11 C 2.203405 1.321499 5.649814 11.283575 2.088229 12 C 2.438196 3.602022 3.345510 9.962273 3.474991 13 C 3.300605 4.375973 2.955673 9.967447 4.273126 14 C 4.630467 5.868204 2.474340 10.036651 5.726763 15 C 5.748302 6.878672 3.182318 10.375281 6.761144 16 C 4.756857 6.436706 1.302944 8.885055 6.015736 17 C 6.083478 8.071481 2.305140 7.760277 7.401563 18 C 5.280610 7.384527 1.379647 6.862064 6.587647 19 C 8.206505 10.360751 6.482068 1.159855 9.079977 20 C 5.645256 7.872735 2.463316 5.387470 6.876039 21 C 6.530238 8.781315 3.726329 4.831207 7.723098 22 C 7.237630 9.493068 4.871032 3.508698 8.324739 23 C 7.161697 9.377097 5.079543 2.595298 8.154402 24 C 6.362162 8.529184 4.247542 3.509282 7.352592 25 C 5.552899 7.738035 2.868478 4.832040 6.673020 26 C 3.993370 4.276028 4.420674 11.308412 4.590003 27 C 4.333474 4.331943 5.187559 11.482208 4.665409 28 C 5.395309 4.861667 6.538621 12.796726 5.476411 29 C 6.089143 5.319256 7.208932 13.881711 6.153930 30 C 5.852958 5.269910 6.681988 13.747485 6.096712 31 C 4.873547 4.766920 5.351301 12.526107 5.363461 32 H 2.099289 2.151359 6.393304 9.637227 1.080834 33 H 3.231564 2.148729 6.123942 12.219928 3.147817 34 H 3.266167 5.015259 1.926486 8.129344 4.388827 35 H 5.106418 6.101188 3.316525 10.930763 6.141722 36 H 6.955195 8.969302 3.347912 7.718623 8.262418 37 H 6.895634 9.100988 4.065795 5.634871 8.113706 38 H 8.056086 10.295322 5.827860 3.491289 9.113223 39 H 6.623276 8.677358 4.887662 3.492288 7.491611 40 H 5.165103 7.235468 2.525459 5.645563 6.255744 41 H 4.126207 4.411411 4.937809 10.681242 4.472510 42 H 7.025195 6.026040 8.283642 14.884214 6.961638 43 H 6.652000 5.947293 7.440765 14.657192 6.870181 44 H 3.262612 3.968888 4.036990 10.875184 4.124925 45 H 2.522279 4.196032 2.737382 9.113511 3.755934 46 H 5.645024 6.909852 3.002228 9.651626 6.642909 47 H 6.656203 7.875435 3.486561 10.576370 7.732217 48 H 6.074738 6.861082 4.184842 11.331573 6.938871 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345960 1.553554 0.000000 14 C 4.760583 2.549288 1.563839 0.000000 15 C 5.839117 3.921332 2.560260 1.535517 0.000000 16 C 5.442977 2.968023 2.521217 1.506479 2.487524 17 C 7.220663 4.774838 4.810230 3.917147 4.684016 18 C 6.668079 4.355203 4.256250 3.668898 4.359715 19 C 10.329596 8.891789 8.888963 8.909405 9.277211 20 C 7.372042 5.318660 5.261222 4.931408 5.495159 21 C 8.340604 6.338528 6.491891 6.137545 6.787155 22 C 9.211379 7.410106 7.553940 7.334019 7.902599 23 C 9.214827 7.603520 7.587683 7.528121 7.942627 24 C 8.347771 6.779812 6.569720 6.589211 6.879326 25 C 7.383657 5.594628 5.322171 5.229835 5.568227 26 C 3.218316 2.512406 1.526217 2.538095 3.003534 27 C 3.605571 3.567736 2.533145 3.629261 3.682345 28 C 4.237280 4.702510 3.806442 4.778969 4.685021 29 C 4.539701 5.064353 4.351014 5.133802 5.126201 30 C 4.232707 4.383399 3.849070 4.427623 4.658902 31 C 3.575754 3.107883 2.562996 3.125090 3.625099 32 H 3.131873 4.461631 5.200924 6.636306 7.615661 33 H 1.080478 2.854960 3.538758 4.813042 5.838139 34 H 4.374221 2.655163 1.924544 2.488229 3.076041 35 H 4.872959 2.750106 2.166483 1.092115 2.154508 36 H 8.144625 5.732834 5.869249 4.953820 5.683934 37 H 8.578758 6.487814 6.781102 6.303473 7.067106 38 H 10.039026 8.262399 8.510312 8.263406 8.883009 39 H 8.601351 7.243078 6.914449 7.064470 7.216410 40 H 6.851251 5.129181 4.619278 4.608390 4.789556 41 H 3.912421 3.807804 2.725391 3.871170 3.833178 42 H 5.363195 6.108930 5.433868 6.185458 6.094071 43 H 4.887619 5.066474 4.698353 5.102194 5.371937 44 H 2.733841 1.090371 2.190337 2.807995 4.226906 45 H 3.309067 1.090316 2.180517 2.761842 4.198602 46 H 6.023195 4.220463 2.781738 2.169497 1.092031 47 H 6.795348 4.715415 3.510909 2.171545 1.092350 48 H 5.800468 4.242392 2.824844 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734913 6.613677 5.702213 0.000000 20 C 3.596572 2.537513 1.474679 4.227616 0.000000 21 C 4.716939 3.034780 2.503549 3.719591 1.400245 22 C 5.972919 4.411634 3.775465 2.453551 2.420879 23 C 6.316452 5.202729 4.266778 1.435443 2.792173 24 C 5.538477 4.939345 3.764798 2.453807 2.421005 25 C 4.155862 3.756632 2.486850 3.720129 1.399857 26 C 3.866639 6.243135 5.748639 10.259118 6.749724 27 C 4.882233 7.240977 6.555131 10.498762 7.364321 28 C 6.137906 8.534832 7.909166 11.834641 8.745845 29 C 6.585732 8.991398 8.551433 12.880099 9.539440 30 C 5.874166 8.214066 7.955373 12.694344 9.080016 31 C 4.527761 6.848241 6.598239 11.451561 7.747401 32 H 6.811819 8.020811 7.118485 8.895340 7.198278 33 H 5.697796 7.609143 7.193383 11.234755 8.049628 34 H 2.453233 4.195547 3.175783 7.072218 3.772573 35 H 2.120048 4.267286 4.329113 9.790092 5.699092 36 H 3.489721 1.079778 2.208769 6.611391 2.940054 37 H 4.822892 2.753567 2.729219 4.584750 2.161130 38 H 6.859533 5.077146 4.648625 2.675347 3.403679 39 H 6.179923 5.875687 4.633383 2.675759 3.403976 40 H 3.778632 4.023012 2.686496 4.593627 2.150926 41 H 4.904164 7.143612 6.283712 9.740894 6.905846 42 H 7.650924 10.059208 9.629278 13.898768 10.611346 43 H 6.517747 8.773098 8.654864 13.586053 9.854579 44 H 3.356418 5.095753 4.951324 9.788079 6.059564 45 H 2.579358 3.930740 3.508946 8.030056 4.423327 46 H 2.771823 4.805882 4.202480 8.590629 5.102952 47 H 2.697441 4.501088 4.416727 9.468490 5.611696 48 H 3.440356 5.716499 5.412534 10.249787 6.538543 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426689 1.399139 0.000000 25 C 2.414384 2.789152 2.407578 1.386122 0.000000 26 C 8.006000 9.042607 8.998327 7.905046 6.702836 27 C 8.679140 9.581454 9.338055 8.132277 7.057062 28 C 10.062339 10.964763 10.698591 9.472674 8.421864 29 C 10.818467 11.820577 11.681282 10.510832 9.378525 30 C 10.293854 11.396502 11.419792 10.343445 9.121523 31 C 8.937347 10.064425 10.147884 9.122163 7.867842 32 H 7.956451 8.390035 8.114306 7.365492 6.877252 33 H 9.046807 10.005117 10.067401 9.182606 8.135191 34 H 5.091940 5.978572 5.818523 4.709434 3.527077 35 H 6.793381 8.061477 8.385746 7.534709 6.162456 36 H 2.942625 4.261970 5.272394 5.281484 4.281290 37 H 1.084400 2.133406 3.385694 3.873385 3.401967 38 H 2.146858 1.083862 2.157564 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395675 3.872704 3.390759 2.142451 1.083568 41 H 8.239354 9.026740 8.651403 7.392883 6.419505 42 H 11.896472 12.887439 12.720143 11.530049 10.419666 43 H 11.021412 12.176231 12.282881 11.252875 9.998215 44 H 6.996886 8.149234 8.469602 7.717675 6.493506 45 H 5.341651 6.429134 6.724722 6.024341 4.851564 46 H 6.461690 7.448841 7.319228 6.159554 4.928070 47 H 6.817025 7.974594 8.117486 7.144995 5.828628 48 H 7.844161 8.946307 8.938167 7.824774 6.542686 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384950 0.000000 30 C 2.443014 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378963 2.720508 2.394061 1.384308 32 H 5.560184 5.493291 6.270959 7.038429 7.091789 33 H 3.049554 3.542931 3.917738 3.899517 3.446023 34 H 3.196780 3.609131 4.993477 5.876978 5.634947 35 H 2.758414 4.040116 4.998652 5.055690 4.099462 36 H 7.296778 8.316166 9.604986 10.031180 9.209367 37 H 8.304631 9.118477 10.487291 11.129037 10.480096 38 H 10.013926 10.597585 11.981771 12.807453 12.337658 39 H 8.132137 8.174941 9.462295 10.593260 10.567492 40 H 5.898418 6.137853 7.480927 8.486491 8.320508 41 H 2.146027 1.081634 2.146001 3.402901 3.867497 42 H 3.908178 3.404864 2.147681 1.083161 2.162233 43 H 3.410118 3.868864 3.377281 2.162213 1.083387 44 H 2.752549 3.992752 4.928288 4.987529 4.058876 45 H 3.461351 4.469157 5.690073 6.121618 5.430931 46 H 3.332394 3.678430 4.770697 5.476155 5.248326 47 H 4.010197 4.743017 5.666762 5.989981 5.425559 48 H 2.668764 3.205881 3.956692 4.270961 3.875658 31 32 33 34 35 31 C 0.000000 32 H 6.400363 0.000000 33 H 2.984001 4.162694 0.000000 34 H 4.434792 5.024644 4.939248 0.000000 35 H 2.823823 7.125647 4.718233 3.491062 0.000000 36 H 7.845891 8.834830 8.538000 5.235767 5.212360 37 H 9.101434 8.414196 9.218507 5.622412 6.806261 38 H 10.990946 9.136476 10.836879 6.999290 8.928254 39 H 9.422671 7.413405 9.462727 4.996038 8.072214 40 H 7.124836 6.524378 7.562924 2.752526 5.623861 41 H 3.367016 5.155059 4.125748 3.169517 4.522613 42 H 3.386795 7.796934 4.661521 6.930388 6.062980 43 H 2.135598 7.884370 3.962080 6.556521 4.572159 44 H 2.821541 5.160967 2.696449 3.633619 2.562774 45 H 4.113799 4.605194 3.796814 2.539778 3.070244 46 H 4.258964 7.389626 6.179881 2.648043 3.061398 47 H 4.432717 8.586358 6.758261 3.889275 2.512528 48 H 3.076801 7.833453 5.640702 3.743039 2.474027 36 37 38 39 40 36 H 0.000000 37 H 2.336595 0.000000 38 H 4.726906 2.457403 0.000000 39 H 6.291849 4.957325 4.303442 0.000000 40 H 4.747471 4.298084 4.956549 2.472127 0.000000 41 H 8.219348 8.790199 10.065182 7.333055 5.455592 42 H 11.095107 12.212107 13.878821 11.571713 9.507930 43 H 9.719346 11.123953 13.085618 11.529320 9.238726 44 H 5.985846 7.000240 8.945432 8.242373 6.075946 45 H 4.836260 5.447294 7.241145 6.598915 4.561254 46 H 5.816748 6.899178 8.475789 6.380809 4.040716 47 H 5.393062 7.007446 8.908427 7.556009 5.157811 48 H 6.714319 8.125861 9.936813 8.085820 5.700257 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518512 0.000000 44 H 4.475557 5.984475 4.538677 0.000000 45 H 4.538521 7.176782 6.087465 1.771964 0.000000 46 H 3.518042 6.436038 6.082761 4.762082 4.411234 47 H 4.911891 6.909442 6.005991 4.907003 4.852959 48 H 3.563886 5.172201 4.573859 4.424168 4.756209 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319167 0.0729735 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4779767804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4355206673 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000002 0.000000 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2953 902. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3672 3511. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001989 0.000001514 2 9 0.000000080 0.000001725 0.000001019 3 9 -0.000001882 -0.000000575 -0.000000654 4 8 -0.000000895 -0.000001102 0.000000794 5 7 0.000000659 -0.000000311 -0.000000190 6 7 0.000002046 -0.000000702 -0.000000283 7 7 0.000001863 -0.000001790 -0.000000581 8 7 0.000000138 0.000001253 -0.000000860 9 7 -0.000000449 -0.000003384 -0.000002004 10 6 0.000002615 -0.000001939 -0.000000586 11 6 0.000002138 -0.000000093 0.000000438 12 6 0.000001204 0.000000094 0.000000256 13 6 -0.000000309 0.000000814 0.000000061 14 6 -0.000000809 0.000000722 0.000000888 15 6 -0.000001521 0.000001488 0.000000767 16 6 0.000000303 0.000000414 0.000000378 17 6 -0.000000314 0.000001319 0.000000881 18 6 -0.000000144 0.000000366 0.000000377 19 6 0.000000693 -0.000002247 -0.000001459 20 6 -0.000000125 -0.000000386 0.000000073 21 6 0.000000544 -0.000000132 -0.000000310 22 6 0.000000407 -0.000001011 -0.000000691 23 6 -0.000000469 -0.000001779 -0.000001021 24 6 -0.000000711 -0.000001654 -0.000001509 25 6 -0.000000445 -0.000001182 -0.000000666 26 6 -0.000000206 0.000000876 0.000000492 27 6 -0.000000608 -0.000000153 -0.000000605 28 6 -0.000000802 -0.000000005 -0.000000097 29 6 -0.000001018 0.000000945 0.000000453 30 6 -0.000000132 0.000001445 0.000000439 31 6 -0.000000133 0.000001261 0.000000745 32 1 0.000002381 -0.000002307 -0.000000949 33 1 0.000001745 -0.000000072 0.000000582 34 1 0.000000015 -0.000000095 -0.000000753 35 1 -0.000000345 0.000001716 0.000001115 36 1 0.000000416 0.000001405 0.000001147 37 1 0.000000904 0.000000129 0.000000282 38 1 0.000000857 -0.000001184 -0.000000525 39 1 -0.000001051 -0.000002228 -0.000001634 40 1 -0.000001018 -0.000000886 -0.000000947 41 1 -0.000001135 -0.000000620 -0.000000646 42 1 -0.000001015 0.000000772 0.000000311 43 1 -0.000000078 0.000001879 0.000001156 44 1 0.000001472 0.000000822 0.000000871 45 1 0.000001210 0.000000157 0.000000685 46 1 -0.000002115 0.000000779 -0.000000041 47 1 -0.000002063 0.000001875 0.000000762 48 1 -0.000001893 0.000001591 0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003384 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000933 RMS 0.000000204 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 DE= 1.26D-10 DEPred=-7.23D-11 R=-1.75D+00 Trust test=-1.75D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00155 0.00284 0.00447 0.00622 Eigenvalues --- 0.00684 0.01003 0.01082 0.01452 0.01487 Eigenvalues --- 0.01606 0.01787 0.01851 0.01945 0.01965 Eigenvalues --- 0.02034 0.02107 0.02127 0.02150 0.02166 Eigenvalues --- 0.02183 0.02197 0.02231 0.02248 0.02271 Eigenvalues --- 0.02285 0.02315 0.02397 0.02604 0.02631 Eigenvalues --- 0.02881 0.03131 0.03681 0.04317 0.04409 Eigenvalues --- 0.04933 0.05145 0.05340 0.05488 0.05584 Eigenvalues --- 0.05705 0.05922 0.06250 0.07313 0.07786 Eigenvalues --- 0.08393 0.08595 0.09052 0.09233 0.10458 Eigenvalues --- 0.12894 0.13409 0.14260 0.14741 0.15196 Eigenvalues --- 0.15420 0.15757 0.15809 0.15915 0.15954 Eigenvalues --- 0.15991 0.16006 0.16032 0.16512 0.18175 Eigenvalues --- 0.18450 0.18787 0.19801 0.20582 0.21212 Eigenvalues --- 0.21328 0.21998 0.22148 0.22833 0.22932 Eigenvalues --- 0.23361 0.23602 0.23864 0.24607 0.24923 Eigenvalues --- 0.25144 0.25621 0.25884 0.26181 0.27479 Eigenvalues --- 0.28372 0.29336 0.29845 0.30747 0.31452 Eigenvalues --- 0.32628 0.33090 0.33660 0.34207 0.34446 Eigenvalues --- 0.34485 0.34710 0.35013 0.35242 0.35313 Eigenvalues --- 0.35457 0.35482 0.35553 0.35587 0.35607 Eigenvalues --- 0.35799 0.35912 0.36123 0.36457 0.36798 Eigenvalues --- 0.37770 0.39140 0.40066 0.41025 0.41798 Eigenvalues --- 0.42187 0.42587 0.43239 0.44637 0.45154 Eigenvalues --- 0.46153 0.46388 0.47170 0.47470 0.47670 Eigenvalues --- 0.48090 0.48491 0.50295 0.50744 0.51518 Eigenvalues --- 0.52522 0.52967 0.54389 0.55259 0.59541 Eigenvalues --- 0.64122 0.67887 1.27551 Eigenvalue 1 is 8.50D-06 Eigenvector: D70 D29 D17 D89 D19 1 -0.20603 0.20157 -0.20014 0.18977 -0.18425 D14 D93 D32 D35 D51 1 -0.17823 -0.17696 -0.17163 -0.17078 0.17016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 85 84 83 82 81 RFO step: Lambda=-2.79250605D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06984 0.02622 0.40691 0.00670 0.49034 Iteration 1 RMS(Cart)= 0.00003091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24658 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54142 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00001 0.00001 2.60716 R15 2.19181 0.00000 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0.00000 0.00000 -3.11601 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13799 0.00000 0.00000 -0.00002 -0.00002 3.13797 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00604 0.00000 0.00000 -0.00002 -0.00002 0.00602 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13154 D93 3.14159 0.00000 0.00000 0.00003 0.00002 -3.14157 D94 0.00315 0.00000 0.00000 0.00002 0.00002 0.00317 D95 -0.00402 0.00000 0.00000 0.00001 0.00001 -0.00402 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14072 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D98 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13842 D100 0.00334 0.00000 0.00000 0.00001 0.00001 0.00335 D101 -3.10964 0.00000 0.00000 -0.00001 -0.00001 -3.10965 D102 0.02718 0.00000 0.00000 0.00001 0.00001 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00001 0.00001 3.13858 D105 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02217 D106 3.10870 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0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.189387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992882 7.927692 6.677189 2 9 0 -2.007184 10.812258 2.835637 3 9 0 2.411890 9.469649 -0.000233 4 8 0 1.072986 8.393471 4.471051 5 7 0 1.117273 11.169605 5.084501 6 7 0 2.151595 10.906454 5.915039 7 7 0 2.699917 12.550551 4.462588 8 7 0 -0.511357 7.358200 6.486207 9 7 0 3.789795 4.281942 11.978641 10 6 0 3.071490 11.759105 5.503559 11 6 0 1.464360 12.145098 4.227298 12 6 0 -0.104906 10.396136 5.145242 13 6 0 -0.064503 9.169023 4.193350 14 6 0 -1.365183 8.319394 4.372106 15 6 0 -1.373688 7.104172 3.433507 16 6 0 -1.499345 7.859286 5.800312 17 6 0 -2.209243 7.235711 8.040515 18 6 0 -0.890925 7.007147 7.765321 19 6 0 2.997863 4.744292 11.268471 20 6 0 0.109705 6.429032 8.681399 21 6 0 -0.108376 6.398511 10.064220 22 6 0 0.832837 5.843664 10.916366 23 6 0 2.017524 5.316214 10.389644 24 6 0 2.251290 5.348971 9.010560 25 6 0 1.300620 5.902651 8.167354 26 6 0 0.062371 9.652415 2.751278 27 6 0 1.187903 9.325567 1.997039 28 6 0 1.313138 9.799816 0.701474 29 6 0 0.352761 10.600366 0.105753 30 6 0 -0.775786 10.932607 0.846830 31 6 0 -0.899407 10.457738 2.141252 32 1 0 4.042474 11.816402 5.974845 33 1 0 0.795088 12.524447 3.468615 34 1 0 0.904876 7.946737 5.320372 35 1 0 -2.219809 8.956950 4.135782 36 1 0 -2.757762 7.022097 8.945732 37 1 0 -1.011547 6.825654 10.485828 38 1 0 0.658259 5.825511 11.985922 39 1 0 3.170016 4.940482 8.605475 40 1 0 1.475446 5.924337 7.098201 41 1 0 1.961261 8.705602 2.430043 42 1 0 0.485246 10.953925 -0.909473 43 1 0 -1.559157 11.555846 0.432548 44 1 0 -0.946192 11.045202 4.900573 45 1 0 -0.210395 10.061418 6.177534 46 1 0 -0.494456 6.482340 3.614627 47 1 0 -2.270246 6.502747 3.599938 48 1 0 -1.364999 7.426573 2.389931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904064 0.000000 3 F 8.727953 5.419684 0.000000 4 O 4.649224 4.244121 4.789906 0.000000 5 N 5.471748 3.866176 5.515469 2.843449 0.000000 6 N 5.993291 5.175620 6.092832 3.092504 1.352355 7 N 7.660499 5.274982 5.430625 4.464112 2.190560 8 N 2.553187 5.243537 7.421421 2.764559 4.375388 9 N 9.348882 12.642963 13.126475 8.980514 10.105020 10 C 7.268682 5.814402 5.997367 4.048158 2.083767 11 C 6.607229 3.970492 5.091941 3.779854 1.344192 12 C 4.096398 3.020943 5.802461 2.419221 1.447642 13 C 4.035562 2.884028 4.879451 1.404450 2.488588 14 C 2.848902 2.997878 5.891241 2.441300 3.846270 15 C 3.717721 3.809025 5.631754 2.953812 5.045633 16 C 1.733276 4.215121 7.178952 2.944347 4.279870 17 C 1.718018 6.318486 9.539338 4.985430 5.939634 18 C 2.539618 6.326664 8.790695 4.078119 5.342818 19 C 8.191638 11.531843 12.233399 7.951515 9.113877 20 C 3.986087 7.607025 9.482412 4.744888 6.035387 21 C 4.704333 8.679807 10.820206 6.054670 7.004510 22 C 6.078645 9.902062 11.610913 6.935508 7.902986 23 C 6.760644 10.171912 11.196253 6.737314 7.950923 24 C 6.292517 9.279644 9.909600 5.591469 7.111942 25 C 4.975495 7.966996 8.981529 4.463032 6.105604 26 C 5.265171 2.373902 3.622769 2.358793 2.976342 27 C 6.429372 3.622441 2.346912 2.646270 3.596927 28 C 7.599725 4.074829 1.344864 4.030532 4.596260 29 C 7.843487 3.614762 2.351546 4.944182 5.069166 30 C 6.923736 2.342259 3.608191 4.795847 4.647332 31 C 5.599866 1.354631 4.065337 3.685036 3.638195 32 H 8.069175 6.889216 6.623263 4.774485 3.125357 33 H 6.765635 3.344395 4.896809 4.259938 2.133188 34 H 4.127207 4.781759 5.735781 0.974258 3.238460 35 H 2.848818 2.275468 6.230740 3.357442 4.114854 36 H 2.453910 7.229243 10.618197 6.047981 6.864898 37 H 4.432370 8.683877 11.343196 6.555980 7.250939 38 H 6.777362 10.756391 12.650014 7.952339 8.740689 39 H 7.114986 9.724823 9.754297 5.780495 7.443990 40 H 4.914941 7.361382 7.989614 3.627742 5.629930 41 H 6.571676 4.511215 2.587098 2.247703 3.718840 42 H 8.877663 4.500903 2.596488 5.987604 6.031061 43 H 7.363057 2.555091 4.506521 5.765267 5.380811 44 H 4.130880 2.333223 6.146299 3.360543 2.075378 45 H 3.541846 3.867879 6.737312 2.709465 2.045850 46 H 4.208381 4.652243 5.517071 2.615867 5.169976 47 H 3.467297 4.384660 6.609549 3.938385 5.954727 48 H 4.613210 3.474754 4.914461 3.348092 5.237620 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472992 6.431783 0.000000 9 N 9.128807 11.227145 7.624309 0.000000 10 C 1.320052 1.359439 5.759371 9.917188 0.000000 11 C 2.203406 1.321498 5.649825 11.283624 2.088229 12 C 2.438198 3.602021 3.345512 9.962299 3.474992 13 C 3.300601 4.375985 2.955664 9.967443 4.273129 14 C 4.630469 5.868212 2.474336 10.036642 5.726768 15 C 5.748302 6.878686 3.182315 10.375252 6.761149 16 C 4.756865 6.436714 1.302943 8.885052 6.015745 17 C 6.083495 8.071490 2.305145 7.760287 7.401580 18 C 5.280631 7.384546 1.379652 6.862066 6.587670 19 C 8.206561 10.360816 6.482066 1.159855 9.080046 20 C 5.645296 7.872773 2.463319 5.387472 6.876083 21 C 6.530293 8.781367 3.726335 4.831212 7.723157 22 C 7.237695 9.493133 4.871035 3.508704 8.324811 23 C 7.161762 9.377168 5.079543 2.595299 8.154478 24 C 6.362217 8.529248 4.247537 3.509281 7.352660 25 C 5.552938 7.738081 2.868473 4.832039 6.673068 26 C 3.993351 4.276029 4.420666 11.308400 4.589989 27 C 4.333432 4.331933 5.187548 11.482177 4.665372 28 C 5.395268 4.861654 6.538609 12.796689 5.476371 29 C 6.089113 5.319245 7.208921 13.881684 6.153899 30 C 5.852947 5.269911 6.681983 13.747476 6.096701 31 C 4.873543 4.766928 5.351295 12.526104 5.363459 32 H 2.099287 2.151361 6.393311 9.637297 1.080834 33 H 3.231564 2.148730 6.123951 12.219972 3.147818 34 H 3.266169 5.015284 1.926464 8.129331 4.388841 35 H 5.106417 6.101187 3.316521 10.930759 6.141721 36 H 6.955222 8.969317 3.347919 7.718645 8.262444 37 H 6.895687 9.101035 4.065804 5.634878 8.113762 38 H 8.056156 10.295391 5.827863 3.491300 9.113300 39 H 6.623326 8.677422 4.887654 3.492284 7.491676 40 H 5.165127 7.235503 2.525448 5.645561 6.255778 41 H 4.126157 4.411404 4.937793 10.681199 4.472470 42 H 7.025165 6.026029 8.283631 14.884182 6.961606 43 H 6.652000 5.947300 7.440761 14.657191 6.870180 44 H 3.262618 3.968882 4.036992 10.875215 4.124927 45 H 2.522298 4.196039 2.737379 9.113545 3.755950 46 H 5.645021 6.909866 3.002231 9.651595 6.642913 47 H 6.656201 7.875444 3.486551 10.576329 7.732220 48 H 6.074734 6.861093 4.184837 11.331547 6.938872 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345982 1.553556 0.000000 14 C 4.760598 2.549292 1.563838 0.000000 15 C 5.839140 3.921335 2.560261 1.535515 0.000000 16 C 5.442986 2.968027 2.521212 1.506476 2.487520 17 C 7.220669 4.774843 4.810226 3.917145 4.684013 18 C 6.668096 4.355213 4.256248 3.668898 4.359712 19 C 10.329650 8.891820 8.888963 8.909398 9.277185 20 C 7.372076 5.318682 5.261224 4.931407 5.495148 21 C 8.340648 6.338562 6.491901 6.137550 6.787145 22 C 9.211433 7.410144 7.553950 7.334021 7.902583 23 C 9.214887 7.603556 7.587689 7.528118 7.942604 24 C 8.347826 6.779839 6.569719 6.589199 6.879296 25 C 7.383697 5.594647 5.322166 5.229824 5.568203 26 C 3.218334 2.512402 1.526217 2.538098 3.003539 27 C 3.605585 3.567724 2.533143 3.629267 3.682362 28 C 4.237293 4.702501 3.806441 4.778974 4.685033 29 C 4.539712 5.064347 4.351012 5.133803 5.126202 30 C 4.232725 4.383403 3.849072 4.427623 4.658895 31 C 3.575775 3.107890 2.562998 3.125087 3.625089 32 H 3.131874 4.461632 5.200923 6.636308 7.615663 33 H 1.080478 2.854956 3.538786 4.813059 5.838168 34 H 4.374250 2.655162 1.924541 2.488222 3.076041 35 H 4.872962 2.750105 2.166479 1.092114 2.154507 36 H 8.144634 5.732845 5.869247 4.953818 5.683927 37 H 8.578798 6.487850 6.781116 6.303484 7.067104 38 H 10.039084 8.262441 8.510324 8.263411 8.882994 39 H 8.601406 7.243099 6.914442 7.064452 7.216374 40 H 6.851282 5.129186 4.619263 4.608369 4.789526 41 H 3.912438 3.807789 2.725386 3.871175 3.833197 42 H 5.363206 6.108926 5.433867 6.185460 6.094072 43 H 4.887638 5.066484 4.698356 5.102193 5.371923 44 H 2.733831 1.090372 2.190340 2.807999 4.226909 45 H 3.309070 1.090317 2.180513 2.761838 4.198600 46 H 6.023218 4.220466 2.781734 2.169495 1.092030 47 H 6.795365 4.715415 3.510907 2.171541 1.092350 48 H 5.800488 4.242390 2.824844 2.173971 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431319 0.000000 18 C 2.226561 1.365993 0.000000 19 C 7.734910 6.613685 5.702215 0.000000 20 C 3.596573 2.537516 1.474679 4.227617 0.000000 21 C 4.716945 3.034787 2.503550 3.719594 1.400245 22 C 5.972923 4.411640 3.775465 2.453555 2.420878 23 C 6.316451 5.202733 4.266779 1.435443 2.792174 24 C 5.538469 4.939346 3.764796 2.453807 2.421005 25 C 4.155853 3.756632 2.486848 3.720129 1.399857 26 C 3.866637 6.243134 5.748638 10.259112 6.749725 27 C 4.882230 7.240974 6.555126 10.498738 7.364313 28 C 6.137904 8.534830 7.909161 11.834613 8.745836 29 C 6.585729 8.991397 8.551430 12.880080 9.539435 30 C 5.874166 8.214070 7.955376 12.694341 9.080020 31 C 4.527759 6.848243 6.598242 11.451563 7.747406 32 H 6.811827 8.020828 7.118508 8.895416 7.198323 33 H 5.697803 7.609139 7.193394 11.234803 8.049655 34 H 2.453216 4.195531 3.175768 7.072209 3.772563 35 H 2.120046 4.267284 4.329113 9.790089 5.699092 36 H 3.489723 1.079779 2.208772 6.611409 2.940062 37 H 4.822904 2.753576 2.729221 4.584754 2.161129 38 H 6.859538 5.077152 4.648624 2.675353 3.403677 39 H 6.179910 5.875686 4.633380 2.675758 3.403975 40 H 3.778615 4.023008 2.686492 4.593627 2.150926 41 H 4.904157 7.143604 6.283701 9.740859 6.905829 42 H 7.650922 10.059208 9.629275 13.898745 10.611339 43 H 6.517747 8.773103 8.654869 13.586057 9.854587 44 H 3.356422 5.095758 4.951335 9.788114 6.059587 45 H 2.579355 3.930739 3.508953 8.030093 4.423350 46 H 2.771823 4.805887 4.202484 8.590602 5.102944 47 H 2.697431 4.501075 4.416714 9.468450 5.611671 48 H 3.440347 5.716492 5.412530 10.249765 6.538534 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407637 1.399686 0.000000 24 C 2.789222 2.426690 1.399140 0.000000 25 C 2.414384 2.789152 2.407578 1.386121 0.000000 26 C 8.006009 9.042614 8.998328 7.905037 6.702826 27 C 8.679137 9.581446 9.338041 8.132256 7.057043 28 C 10.062336 10.964754 10.698574 9.472648 8.421842 29 C 10.818471 11.820577 11.681272 10.510811 9.378506 30 C 10.293870 11.396515 11.419796 10.343436 9.121513 31 C 8.937364 10.064440 10.147892 9.122159 7.867836 32 H 7.956512 8.390112 8.114389 7.365566 6.877303 33 H 9.046842 10.005162 10.067453 9.182654 8.135225 34 H 5.091933 5.978566 5.818518 4.709428 3.527068 35 H 6.793390 8.061484 8.385746 7.534700 6.162446 36 H 2.942638 4.261983 5.272406 5.281492 4.281296 37 H 1.084399 2.133406 3.385695 3.873385 3.401966 38 H 2.146857 1.083862 2.157565 3.408462 3.872988 39 H 3.873195 3.408572 2.157006 1.083981 2.147640 40 H 3.395675 3.872704 3.390761 2.142451 1.083569 41 H 8.239340 9.026721 8.651379 7.392854 6.419479 42 H 11.896476 12.887437 12.720130 11.530025 10.419644 43 H 11.021433 12.176251 12.282891 11.252871 9.998208 44 H 6.996923 8.149276 8.469641 7.717703 6.493524 45 H 5.341687 6.429176 6.724764 6.024374 4.851586 46 H 6.461683 7.448826 7.319204 6.159525 4.928049 47 H 6.817000 7.974561 8.117446 7.144950 5.828592 48 H 7.844153 8.946294 8.938148 7.824750 6.542666 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825197 2.428896 1.384950 0.000000 30 C 2.443015 2.785970 2.380745 1.390395 0.000000 31 C 1.394880 2.378964 2.720510 2.394060 1.384309 32 H 5.560166 5.493248 6.270912 7.038392 7.091774 33 H 3.049592 3.542975 3.917787 3.899561 3.446064 34 H 3.196779 3.609130 4.993475 5.876974 5.634947 35 H 2.758418 4.040124 4.998661 5.055696 4.099467 36 H 7.296779 8.316164 9.604985 10.031181 9.209372 37 H 8.304646 9.118481 10.487296 11.129049 10.480121 38 H 10.013937 10.597580 11.981766 12.807458 12.337677 39 H 8.132121 8.174911 9.462259 10.593228 10.567473 40 H 5.898397 6.137826 7.480896 8.486460 8.320484 41 H 2.146026 1.081634 2.146001 3.402900 3.867498 42 H 3.908177 3.404862 2.147678 1.083162 2.162234 43 H 3.410119 3.868865 3.377283 2.162214 1.083387 44 H 2.752549 3.992746 4.928285 4.987530 4.058886 45 H 3.461346 4.469145 5.690064 6.121612 5.430934 46 H 3.332387 3.678432 4.770692 5.476140 5.248307 47 H 4.010204 4.743036 5.666780 5.989990 5.425558 48 H 2.668769 3.205908 3.956714 4.270963 3.875642 31 32 33 34 35 31 C 0.000000 32 H 6.400358 0.000000 33 H 2.984039 4.162696 0.000000 34 H 4.434790 5.024656 4.939280 0.000000 35 H 2.823823 7.125644 4.718236 3.491052 0.000000 36 H 7.845894 8.834859 8.537998 5.235753 5.212358 37 H 9.101459 8.414253 9.218538 5.622405 6.806277 38 H 10.990967 9.136560 10.836927 6.999284 8.928263 39 H 9.422658 7.413479 9.462777 4.996031 8.072198 40 H 7.124815 6.524415 7.562952 2.752513 5.623841 41 H 3.367016 5.155012 4.125793 3.169514 4.522617 42 H 3.386796 7.796895 4.661566 6.930385 6.062988 43 H 2.135599 7.884365 3.962115 6.556520 4.572162 44 H 2.821552 5.160969 2.696428 3.633617 2.562773 45 H 4.113804 4.605209 3.796808 2.539771 3.070236 46 H 4.258944 7.389627 6.179911 2.648047 3.061396 47 H 4.432710 8.586358 6.758283 3.889267 2.512526 48 H 3.076780 7.833452 5.640731 3.743045 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336611 0.000000 38 H 4.726919 2.457401 0.000000 39 H 6.291856 4.957325 4.303443 0.000000 40 H 4.747473 4.298084 4.956549 2.472127 0.000000 41 H 8.219341 8.790191 10.065165 7.333019 5.455561 42 H 11.095109 12.212121 13.878824 11.571677 9.507896 43 H 9.719354 11.123985 13.085646 11.529304 9.238704 44 H 5.985856 7.000280 8.945479 8.242395 6.075949 45 H 4.836266 5.447330 7.241190 6.598944 4.561264 46 H 5.816750 6.899178 8.475775 6.380771 4.040690 47 H 5.393043 7.007430 8.908395 7.555959 5.157772 48 H 6.714307 8.125859 9.936801 8.085790 5.700233 41 42 43 44 45 41 H 0.000000 42 H 4.287884 0.000000 43 H 4.950477 2.518514 0.000000 44 H 4.475548 5.984479 4.538693 0.000000 45 H 4.538504 7.176779 6.087474 1.771964 0.000000 46 H 3.518050 6.436021 6.082736 4.762083 4.411234 47 H 4.911911 6.909451 6.005982 4.907002 4.852950 48 H 3.563920 5.172202 4.573832 4.424161 4.756202 46 47 48 46 H 0.000000 47 H 1.775968 0.000000 48 H 1.774627 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319157 0.0729734 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4769456467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4344895739 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000006 0.000003 -0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3655 3478. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000774 0.000002616 0.000000602 2 9 0.000001134 0.000001812 0.000001382 3 9 -0.000000820 -0.000000289 -0.000000939 4 8 -0.000000300 -0.000001601 0.000001598 5 7 0.000004439 0.000000356 -0.000000680 6 7 0.000000254 -0.000000500 -0.000000539 7 7 0.000002561 -0.000000054 -0.000000794 8 7 -0.000001639 -0.000001544 0.000004068 9 7 -0.000001153 -0.000002776 -0.000002435 10 6 0.000001322 -0.000003021 0.000000234 11 6 0.000000323 -0.000003090 0.000000677 12 6 -0.000001453 -0.000000669 0.000002219 13 6 0.000000708 0.000002880 -0.000001455 14 6 -0.000000326 0.000002130 0.000001035 15 6 -0.000001726 0.000003064 0.000000199 16 6 -0.000000653 0.000001365 0.000001791 17 6 0.000001038 -0.000000012 0.000000676 18 6 0.000000572 0.000001574 -0.000002464 19 6 0.000000250 -0.000003173 -0.000001401 20 6 -0.000000189 -0.000000257 -0.000000620 21 6 0.000000186 0.000000101 -0.000000344 22 6 0.000001556 -0.000001817 -0.000000571 23 6 -0.000000130 -0.000000721 -0.000001725 24 6 -0.000000312 -0.000001031 0.000000227 25 6 -0.000001061 -0.000001546 -0.000001600 26 6 -0.000000757 0.000000169 0.000000479 27 6 -0.000000595 -0.000000684 -0.000000820 28 6 -0.000002296 -0.000000284 0.000000588 29 6 -0.000000598 0.000001236 -0.000001061 30 6 0.000000230 0.000000974 0.000001599 31 6 -0.000000734 0.000001855 -0.000000239 32 1 0.000002844 -0.000002217 -0.000001431 33 1 0.000002074 0.000000130 0.000000410 34 1 0.000000714 -0.000000106 -0.000001352 35 1 -0.000001159 0.000001882 0.000001010 36 1 0.000001143 0.000001582 0.000001003 37 1 0.000000779 0.000000078 0.000000319 38 1 0.000000984 -0.000001064 -0.000000225 39 1 -0.000000798 -0.000002428 -0.000001728 40 1 -0.000001012 -0.000000913 -0.000000356 41 1 -0.000000990 -0.000000470 -0.000000620 42 1 -0.000001349 0.000000820 0.000000790 43 1 0.000000008 0.000001997 0.000001205 44 1 0.000001653 0.000000090 0.000000704 45 1 0.000001813 0.000001211 0.000000005 46 1 -0.000001663 0.000000218 0.000000012 47 1 -0.000002164 0.000001379 0.000000367 48 1 -0.000001934 0.000000752 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004439 RMS 0.000001410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003941 RMS 0.000000547 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 DE= 1.34D-10 DEPred=-6.19D-11 R=-2.16D+00 Trust test=-2.16D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00256 0.00295 0.00486 0.00562 Eigenvalues --- 0.00849 0.00913 0.01043 0.01420 0.01561 Eigenvalues --- 0.01687 0.01842 0.01877 0.01921 0.01974 Eigenvalues --- 0.02069 0.02096 0.02136 0.02147 0.02165 Eigenvalues --- 0.02195 0.02212 0.02232 0.02246 0.02263 Eigenvalues --- 0.02279 0.02365 0.02384 0.02601 0.02662 Eigenvalues --- 0.02697 0.03327 0.03513 0.04207 0.04784 Eigenvalues --- 0.04948 0.05160 0.05343 0.05462 0.05563 Eigenvalues --- 0.05681 0.06065 0.06407 0.06737 0.07523 Eigenvalues --- 0.08178 0.08381 0.08702 0.09199 0.12024 Eigenvalues --- 0.13239 0.13611 0.14337 0.14764 0.14817 Eigenvalues --- 0.15446 0.15743 0.15820 0.15923 0.15939 Eigenvalues --- 0.15983 0.16006 0.16053 0.16524 0.17111 Eigenvalues --- 0.17932 0.18732 0.19572 0.20454 0.20775 Eigenvalues --- 0.21723 0.21947 0.22065 0.22890 0.23016 Eigenvalues --- 0.23279 0.23691 0.23861 0.24488 0.24808 Eigenvalues --- 0.25016 0.25468 0.25755 0.26313 0.27002 Eigenvalues --- 0.28668 0.29376 0.29620 0.29995 0.32183 Eigenvalues --- 0.32519 0.32878 0.33416 0.34445 0.34487 Eigenvalues --- 0.34587 0.34683 0.34765 0.35221 0.35401 Eigenvalues --- 0.35463 0.35507 0.35553 0.35581 0.35642 Eigenvalues --- 0.35668 0.35918 0.36270 0.36535 0.37505 Eigenvalues --- 0.37977 0.39330 0.39864 0.41164 0.41486 Eigenvalues --- 0.42035 0.43035 0.43307 0.44722 0.45195 Eigenvalues --- 0.46015 0.46531 0.47015 0.47425 0.47885 Eigenvalues --- 0.48038 0.48424 0.49271 0.50304 0.51464 Eigenvalues --- 0.51830 0.52719 0.53481 0.55464 0.59700 Eigenvalues --- 0.63773 0.67373 1.26950 Eigenvalue 1 is 1.17D-05 Eigenvector: D76 D75 D74 D73 D63 1 -0.38778 -0.37411 -0.29411 -0.28045 0.23872 D7 D65 D5 D67 D6 1 -0.23504 0.21555 -0.21424 0.20474 -0.20409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 86 85 84 83 82 RFO step: Lambda=-1.54875057D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04393 0.13342 0.35359 0.42429 0.04477 Iteration 1 RMS(Cart)= 0.00005032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24658 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54142 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00001 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 -0.00001 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00001 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 -0.00001 0.00000 -0.00001 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00001 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00001 0.00000 0.00001 1.86068 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 -0.00001 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00001 2.12276 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90067 0.00000 0.00000 0.00000 0.00001 1.90068 A17 1.86025 0.00000 -0.00001 0.00000 -0.00001 1.86024 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91786 0.00000 0.00001 0.00000 0.00001 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00001 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90808 0.00000 0.00001 0.00000 0.00000 1.90808 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00001 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92532 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92876 0.00000 0.00001 0.00000 0.00001 1.92877 A36 1.89868 0.00000 -0.00001 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 -0.00001 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 -0.00001 -0.00001 2.14635 A41 2.15196 0.00000 0.00000 0.00001 0.00001 2.15197 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10974 0.00000 0.00000 0.00000 0.00001 2.10975 A44 2.24728 0.00000 0.00000 0.00000 -0.00001 2.24727 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09845 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10252 0.00000 0.00000 0.00000 0.00001 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 -0.00001 -0.00001 -0.00001 3.14148 A85 3.14190 0.00000 0.00000 0.00001 0.00001 3.14191 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12763 0.00000 0.00000 -0.00001 -0.00001 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00001 0.00807 D4 -3.11307 0.00000 -0.00001 0.00000 -0.00001 -3.11307 D5 1.26407 0.00000 -0.00001 -0.00004 -0.00004 1.26403 D6 -0.84940 0.00000 0.00000 -0.00003 -0.00004 -0.84943 D7 -2.95041 0.00000 0.00000 -0.00004 -0.00004 -2.95045 D8 0.00509 0.00000 0.00000 -0.00001 -0.00001 0.00508 D9 3.08665 0.00000 -0.00001 0.00000 -0.00001 3.08664 D10 -0.00610 0.00000 0.00000 0.00001 0.00001 -0.00610 D11 -3.14020 0.00000 0.00001 0.00000 0.00000 -3.14019 D12 -3.08130 0.00000 0.00000 0.00000 0.00001 -3.08129 D13 0.06779 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0.00002 -0.00001 0.00001 2.04341 D51 -1.06628 0.00000 0.00002 -0.00001 0.00001 -1.06627 D52 -2.13108 0.00000 0.00002 -0.00001 0.00001 -2.13107 D53 1.04243 0.00000 0.00002 -0.00001 0.00001 1.04243 D54 1.00700 0.00000 0.00001 0.00000 0.00001 1.00701 D55 3.10348 0.00000 0.00001 0.00000 0.00001 3.10349 D56 -1.08918 0.00000 0.00001 0.00000 0.00001 -1.08917 D57 -1.13159 0.00000 0.00001 0.00000 0.00001 -1.13158 D58 0.96489 0.00000 0.00001 0.00000 0.00001 0.96490 D59 3.05542 0.00000 0.00001 0.00000 0.00001 3.05543 D60 3.08496 0.00000 0.00001 0.00000 0.00001 3.08497 D61 -1.10174 0.00000 0.00001 0.00000 0.00001 -1.10173 D62 0.98878 0.00000 0.00001 0.00000 0.00001 0.98880 D63 2.36964 0.00000 -0.00001 0.00005 0.00004 2.36968 D64 -0.78752 0.00000 -0.00001 0.00004 0.00003 -0.78749 D65 -1.76462 0.00000 -0.00001 0.00004 0.00004 -1.76458 D66 1.36141 0.00000 -0.00001 0.00004 0.00003 1.36144 D67 0.30961 0.00000 -0.00001 0.00004 0.00003 0.30965 D68 -2.84755 0.00000 -0.00001 0.00004 0.00003 -2.84752 D69 -0.01465 0.00000 -0.00001 0.00000 -0.00001 -0.01466 D70 3.13766 0.00000 -0.00002 0.00001 -0.00001 3.13765 D71 3.10442 0.00000 0.00001 0.00000 0.00001 3.10443 D72 -0.02645 0.00000 0.00000 0.00001 0.00001 -0.02644 D73 2.83200 0.00000 -0.00001 -0.00004 -0.00004 2.83195 D74 -0.30739 0.00000 0.00000 -0.00004 -0.00004 -0.30743 D75 -0.32080 0.00000 0.00000 -0.00005 -0.00005 -0.32085 D76 2.82300 0.00000 0.00001 -0.00005 -0.00005 2.82295 D77 3.13257 0.00000 0.00000 -0.00001 -0.00001 3.13257 D78 -0.02758 0.00000 0.00001 -0.00001 0.00000 -0.02758 D79 -0.01121 0.00000 -0.00001 0.00000 -0.00001 -0.01122 D80 3.11183 0.00000 0.00000 0.00000 0.00000 3.11182 D81 -3.13621 0.00000 -0.00001 0.00001 0.00000 -3.13621 D82 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D83 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D84 -3.14055 0.00000 0.00001 0.00000 0.00000 -3.14055 D85 0.00727 0.00000 0.00001 0.00000 0.00000 0.00728 D86 3.13920 0.00000 0.00001 0.00000 0.00000 3.13920 D87 -3.11601 0.00000 0.00000 0.00000 0.00000 -3.11601 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13797 0.00000 0.00002 0.00000 0.00002 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00602 0.00000 0.00002 0.00000 0.00002 0.00604 D92 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 -3.14157 0.00000 -0.00003 0.00000 -0.00002 3.14159 D94 0.00317 0.00000 -0.00002 0.00000 -0.00001 0.00316 D95 -0.00402 0.00000 -0.00001 0.00000 -0.00001 -0.00402 D96 3.14072 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 D98 -3.13509 0.00000 0.00000 0.00000 0.00001 -3.13508 D99 3.13842 0.00000 0.00000 -0.00001 -0.00001 3.13841 D100 0.00335 0.00000 -0.00001 0.00000 -0.00001 0.00334 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02718 0.00000 -0.00001 0.00000 -0.00001 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13858 0.00000 -0.00001 0.00000 -0.00001 3.13857 D105 -0.02217 0.00000 0.00000 0.00000 0.00000 -0.02217 D106 3.10870 0.00000 0.00000 0.00000 0.00000 3.10870 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13919 0.00000 -0.00001 0.00000 -0.00001 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00239 D112 -3.13722 0.00000 0.00001 0.00000 0.00001 -3.13721 D113 -3.14044 0.00000 0.00001 0.00000 0.00001 -3.14043 D114 0.00060 0.00000 0.00001 0.00000 0.00001 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00068 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.767999D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927610 6.677147 2 9 0 -2.007182 10.812283 2.835682 3 9 0 2.411851 9.469710 -0.000268 4 8 0 1.072990 8.393449 4.471014 5 7 0 1.117294 11.169558 5.084509 6 7 0 2.151605 10.906398 5.915060 7 7 0 2.699964 12.550470 4.462592 8 7 0 -0.511351 7.358195 6.486200 9 7 0 3.789757 4.282003 11.978714 10 6 0 3.071519 11.759025 5.503572 11 6 0 1.464399 12.145036 4.227302 12 6 0 -0.104897 10.396102 5.145252 13 6 0 -0.064503 9.169010 4.193336 14 6 0 -1.365184 8.319382 4.372090 15 6 0 -1.373689 7.104168 3.433479 16 6 0 -1.499343 7.859258 5.800293 17 6 0 -2.209256 7.235636 8.040477 18 6 0 -0.890926 7.007124 7.765301 19 6 0 2.997852 4.744358 11.268518 20 6 0 0.109709 6.429042 8.681397 21 6 0 -0.108375 6.398557 10.064218 22 6 0 0.832839 5.843734 10.916380 23 6 0 2.017527 5.316277 10.389673 24 6 0 2.251301 5.349005 9.010591 25 6 0 1.300630 5.902657 8.167367 26 6 0 0.062359 9.652427 2.751272 27 6 0 1.187880 9.325585 1.997011 28 6 0 1.313101 9.799861 0.701454 29 6 0 0.352723 10.600430 0.105760 30 6 0 -0.775811 10.932663 0.846860 31 6 0 -0.899418 10.457769 2.141274 32 1 0 4.042507 11.816306 5.974853 33 1 0 0.795140 12.524392 3.468610 34 1 0 0.904909 7.946727 5.320344 35 1 0 -2.219816 8.956936 4.135776 36 1 0 -2.757772 7.021999 8.945690 37 1 0 -1.011549 6.825707 10.485812 38 1 0 0.658259 5.825606 11.985936 39 1 0 3.170029 4.940506 8.605518 40 1 0 1.475458 5.924317 7.098215 41 1 0 1.961243 8.705610 2.429993 42 1 0 0.485194 10.954011 -0.909459 43 1 0 -1.559182 11.555918 0.432603 44 1 0 -0.946180 11.045176 4.900599 45 1 0 -0.210370 10.061373 6.177541 46 1 0 -0.494460 6.482329 3.614598 47 1 0 -2.270248 6.502741 3.599899 48 1 0 -1.364994 7.426570 2.389903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904063 0.000000 3 F 8.727958 5.419683 0.000000 4 O 4.649244 4.244117 4.789911 0.000000 5 N 5.471782 3.866164 5.515462 2.843435 0.000000 6 N 5.993319 5.175610 6.092857 3.092506 1.352356 7 N 7.660533 5.274975 5.430581 4.464072 2.190558 8 N 2.553188 5.243522 7.421448 2.764573 4.375353 9 N 9.348875 12.642947 13.126574 8.980555 10.104975 10 C 7.268712 5.814394 5.997365 4.048135 2.083766 11 C 6.607262 3.970480 5.091894 3.779815 1.344189 12 C 4.096426 3.020929 5.802465 2.419221 1.447645 13 C 4.035578 2.884021 4.879454 1.404454 2.488579 14 C 2.848899 2.997878 5.891245 2.441304 3.846264 15 C 3.717698 3.809041 5.631760 2.953805 5.045621 16 C 1.733277 4.215114 7.178963 2.944358 4.279863 17 C 1.718019 6.318475 9.539355 4.985453 5.939648 18 C 2.539618 6.326643 8.790719 4.078136 5.342794 19 C 8.191634 11.531818 12.233475 7.951542 9.113817 20 C 3.986087 7.606998 9.482448 4.744905 6.035339 21 C 4.704331 8.679758 10.820232 6.054680 7.004442 22 C 6.078643 9.902014 11.610951 6.935522 7.902913 23 C 6.760641 10.171881 11.196311 6.737334 7.950854 24 C 6.292519 9.279634 9.909671 5.591495 7.111886 25 C 4.975497 7.966990 8.981590 4.463059 6.105561 26 C 5.265177 2.373899 3.622771 2.358795 2.976335 27 C 6.429379 3.622439 2.346913 2.646275 3.596925 28 C 7.599727 4.074826 1.344866 4.030537 4.596257 29 C 7.843486 3.614763 2.351547 4.944188 5.069164 30 C 6.923732 2.342259 3.608191 4.795848 4.647325 31 C 5.599867 1.354631 4.065337 3.685037 3.638187 32 H 8.069206 6.889209 6.623264 4.774465 3.125358 33 H 6.765674 3.344387 4.896728 4.259895 2.133188 34 H 4.127248 4.781761 5.735788 0.974255 3.238420 35 H 2.848813 2.275472 6.230741 3.357450 4.114862 36 H 2.453915 7.229235 10.618213 6.048002 6.864918 37 H 4.432366 8.683811 11.343205 6.555983 7.250868 38 H 6.777360 10.756333 12.650047 7.952350 8.740608 39 H 7.114990 9.724829 9.754388 5.780529 7.443945 40 H 4.914945 7.361398 7.989688 3.627779 5.629906 41 H 6.571690 4.511214 2.587096 2.247711 3.718836 42 H 8.877659 4.500901 2.596494 5.987610 6.031059 43 H 7.363049 2.555090 4.506522 5.765267 5.380802 44 H 4.130907 2.333205 6.146296 3.360542 2.075384 45 H 3.541894 3.867870 6.737316 2.709468 2.045845 46 H 4.208353 4.652262 5.517096 2.615861 5.169962 47 H 3.467265 4.384676 6.609551 3.938383 5.954720 48 H 4.613195 3.474792 4.914458 3.348080 5.237615 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472951 6.431738 0.000000 9 N 9.128749 11.227078 7.624316 0.000000 10 C 1.320051 1.359441 5.759325 9.917115 0.000000 11 C 2.203407 1.321499 5.649784 11.283570 2.088231 12 C 2.438198 3.602023 3.345479 9.962266 3.474993 13 C 3.300603 4.375962 2.955665 9.967460 4.273117 14 C 4.630466 5.868196 2.474343 10.036661 5.726756 15 C 5.748295 6.878657 3.182336 10.375299 6.761128 16 C 4.756854 6.436699 1.302943 8.885055 6.015730 17 C 6.083503 8.071503 2.305142 7.760272 7.401589 18 C 5.280599 7.384515 1.379647 6.862064 6.587636 19 C 8.206485 10.360731 6.482068 1.159855 9.079955 20 C 5.645235 7.872713 2.463316 5.387470 6.876016 21 C 6.530211 8.781288 3.726326 4.831203 7.723071 22 C 7.237604 9.493041 4.871030 3.508692 8.324712 23 C 7.161676 9.377076 5.079543 2.595298 8.154378 24 C 6.362144 8.529167 4.247545 3.509286 7.352570 25 C 5.552880 7.738017 2.868482 4.832043 6.672998 26 C 3.993363 4.276006 4.420671 11.308432 4.589985 27 C 4.333457 4.331902 5.187565 11.482242 4.665373 28 C 5.395294 4.861625 6.538627 12.796764 5.476376 29 C 6.089134 5.319228 7.208935 13.881742 6.153907 30 C 5.852956 5.269898 6.681985 13.747503 6.096703 31 C 4.873548 4.766914 5.351294 12.526119 5.363456 32 H 2.099290 2.151360 6.393267 9.637217 1.080834 33 H 3.231566 2.148729 6.123917 12.219925 3.147819 34 H 3.266128 5.015218 1.926495 8.129357 4.388780 35 H 5.106425 6.101191 3.316522 10.930766 6.141726 36 H 6.955232 8.969338 3.347913 7.718611 8.262458 37 H 6.895605 9.100957 4.065789 5.634867 8.113679 38 H 8.056058 10.295293 5.827857 3.491281 9.113195 39 H 6.623264 8.677347 4.887667 3.492297 7.491593 40 H 5.165091 7.235456 2.525466 5.645569 6.255726 41 H 4.126184 4.411362 4.937820 10.681284 4.472465 42 H 7.025187 6.026012 8.283645 14.884248 6.961616 43 H 6.652003 5.947292 7.440758 14.657205 6.870181 44 H 3.262616 3.968895 4.036959 10.875170 4.124932 45 H 2.522279 4.196033 2.737341 9.113493 3.755936 46 H 5.645013 6.909831 3.002253 9.651652 6.642887 47 H 6.656197 7.875422 3.486582 10.576383 7.732204 48 H 6.074734 6.861069 4.184857 11.331595 6.938857 11 12 13 14 15 11 C 0.000000 12 C 2.522715 0.000000 13 C 3.345956 1.553553 0.000000 14 C 4.760581 2.549288 1.563839 0.000000 15 C 5.839114 3.921330 2.560259 1.535515 0.000000 16 C 5.442974 2.968019 2.521216 1.506478 2.487521 17 C 7.220682 4.774851 4.810238 3.917145 4.684003 18 C 6.668068 4.355189 4.256250 3.668899 4.359720 19 C 10.329581 8.891774 8.888969 8.909410 9.277225 20 C 7.372023 5.318641 5.261222 4.931411 5.495171 21 C 8.340577 6.338502 6.491887 6.137545 6.787165 22 C 9.211354 7.410082 7.553939 7.334021 7.902611 23 C 9.214810 7.603503 7.587687 7.528126 7.942640 24 C 8.347761 6.779801 6.569729 6.589218 6.879341 25 C 7.383646 5.594617 5.322178 5.229842 5.568240 26 C 3.218304 2.512403 1.526216 2.538098 3.003542 27 C 3.605547 3.567730 2.533145 3.629267 3.682359 28 C 4.237256 4.702505 3.806442 4.778974 4.685036 29 C 4.539685 5.064350 4.351014 5.133806 5.126213 30 C 4.232702 4.383399 3.849069 4.427623 4.658909 31 C 3.575753 3.107885 2.562995 3.125089 3.625102 32 H 3.131875 4.461634 5.200914 6.636298 7.615642 33 H 1.080478 2.854963 3.538757 4.813043 5.838140 34 H 4.374193 2.655146 1.924547 2.488248 3.076064 35 H 4.872966 2.750113 2.166486 1.092115 2.154507 36 H 8.144656 5.732857 5.869260 4.953818 5.683916 37 H 8.578726 6.487783 6.781093 6.303469 7.067113 38 H 10.038997 8.262373 8.510309 8.263407 8.883021 39 H 8.601349 7.243073 6.914463 7.064480 7.216425 40 H 6.851249 5.129176 4.619289 4.608398 4.789569 41 H 3.912394 3.807798 2.725392 3.871179 3.833193 42 H 5.363180 6.108927 5.433868 6.185462 6.094084 43 H 4.887622 5.066476 4.698352 5.102192 5.371940 44 H 2.733845 1.090371 2.190336 2.807996 4.226907 45 H 3.309068 1.090316 2.180517 2.761844 4.198601 46 H 6.023187 4.220459 2.781736 2.169497 1.092031 47 H 6.795345 4.715413 3.510907 2.171544 1.092350 48 H 5.800467 4.242394 2.824844 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734911 6.613675 5.702213 0.000000 20 C 3.596571 2.537513 1.474680 4.227615 0.000000 21 C 4.716937 3.034787 2.503549 3.719591 1.400245 22 C 5.972918 4.411638 3.775465 2.453551 2.420879 23 C 6.316450 5.202727 4.266778 1.435443 2.792172 24 C 5.538476 4.939340 3.764797 2.453807 2.421005 25 C 4.155860 3.756626 2.486850 3.720129 1.399857 26 C 3.866640 6.243141 5.748641 10.259129 6.749728 27 C 4.882237 7.240988 6.555141 10.498785 7.364335 28 C 6.137910 8.534840 7.909175 11.834666 8.745859 29 C 6.585734 8.991402 8.551438 12.880119 9.539449 30 C 5.874165 8.214067 7.955371 12.694353 9.080017 31 C 4.527758 6.848241 6.598235 11.451566 7.747398 32 H 6.811814 8.020840 7.118475 8.895316 7.198256 33 H 5.697796 7.609159 7.193373 11.234742 8.049612 34 H 2.453249 4.195569 3.175798 7.072224 3.772583 35 H 2.120046 4.267280 4.329107 9.790091 5.699088 36 H 3.489722 1.079778 2.208767 6.611383 2.940051 37 H 4.822889 2.753581 2.729220 4.584750 2.161129 38 H 6.859531 5.077153 4.648625 2.675347 3.403678 39 H 6.179922 5.875679 4.633382 2.675759 3.403976 40 H 3.778629 4.023001 2.686494 4.593628 2.150926 41 H 4.904171 7.143627 6.283727 9.740924 6.905866 42 H 7.650926 10.059211 9.629283 13.898790 10.611355 43 H 6.517743 8.773094 8.654857 13.586058 9.854575 44 H 3.356414 5.095762 4.951306 9.788058 6.059540 45 H 2.579356 3.930759 3.508928 8.030031 4.423299 46 H 2.771820 4.805872 4.202492 8.590651 5.102971 47 H 2.697437 4.501065 4.416731 9.468501 5.611706 48 H 3.440353 5.716486 5.412539 10.249804 6.538555 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789223 2.426690 1.399139 0.000000 25 C 2.414385 2.789153 2.407577 1.386122 0.000000 26 C 8.005998 9.042608 8.998336 7.905061 6.702848 27 C 8.679148 9.581466 9.338075 8.132304 7.057085 28 C 10.062346 10.964775 10.698613 9.472702 8.421888 29 C 10.818468 11.820583 11.681298 10.510856 9.378545 30 C 10.293847 11.396498 11.419799 10.343459 9.121534 31 C 8.937337 10.064418 10.147886 9.122172 7.867849 32 H 7.956427 8.390010 8.114281 7.365467 6.877227 33 H 9.046781 10.005093 10.067386 9.182600 8.135184 34 H 5.091946 5.978578 5.818529 4.709443 3.527089 35 H 6.793373 8.061471 8.385744 7.534712 6.162458 36 H 2.942634 4.261973 5.272387 5.281471 4.281278 37 H 1.084399 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872990 39 H 3.873197 3.408572 2.157005 1.083981 2.147642 40 H 3.395675 3.872704 3.390760 2.142452 1.083569 41 H 8.239369 9.026759 8.651430 7.392915 6.419534 42 H 11.896474 12.887446 12.720161 11.530075 10.419688 43 H 11.021399 12.176222 12.282883 11.252886 9.998223 44 H 6.996853 8.149204 8.469580 7.717661 6.493491 45 H 5.341619 6.429103 6.724695 6.024319 4.851541 46 H 6.461709 7.448862 7.319249 6.159575 4.928090 47 H 6.817036 7.974606 8.117497 7.145006 5.828639 48 H 7.844171 8.946320 8.938182 7.824792 6.542702 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405794 1.385310 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443014 2.785969 2.380743 1.390395 0.000000 31 C 1.394880 2.378963 2.720508 2.394061 1.384308 32 H 5.560164 5.493252 6.270921 7.038403 7.091778 33 H 3.049545 3.542911 3.917717 3.899503 3.446020 34 H 3.196785 3.609136 4.993482 5.876984 5.634952 35 H 2.758420 4.040124 4.998658 5.055695 4.099465 36 H 7.296787 8.316178 9.604995 10.031187 9.209370 37 H 8.304622 9.118478 10.487290 11.129028 10.480079 38 H 10.013924 10.597593 11.981780 12.807455 12.337650 39 H 8.132159 8.174974 9.462333 10.593293 10.567515 40 H 5.898437 6.137883 7.480959 8.486518 8.320527 41 H 2.146029 1.081634 2.146001 3.402902 3.867497 42 H 3.908179 3.404865 2.147681 1.083161 2.162232 43 H 3.410118 3.868864 3.377281 2.162213 1.083387 44 H 2.752546 3.992747 4.928283 4.987527 4.058877 45 H 3.461349 4.469152 5.690068 6.121616 5.430932 46 H 3.332401 3.678445 4.770712 5.476168 5.248333 47 H 4.010205 4.743031 5.666778 5.989995 5.425567 48 H 2.668775 3.205898 3.956710 4.270977 3.875668 31 32 33 34 35 31 C 0.000000 32 H 6.400357 0.000000 33 H 2.984003 4.162696 0.000000 34 H 4.434796 5.024594 4.939229 0.000000 35 H 2.823825 7.125650 4.718242 3.491078 0.000000 36 H 7.845895 8.834876 8.538027 5.235789 5.212355 37 H 9.101416 8.414173 9.218474 5.622416 6.806248 38 H 10.990936 9.136451 10.836850 6.999294 8.928245 39 H 9.422688 7.413383 9.462730 4.996049 8.072220 40 H 7.124850 6.524356 7.562926 2.752543 5.623866 41 H 3.367016 5.155009 4.125726 3.169522 4.522622 42 H 3.386795 7.796909 4.661507 6.930394 6.062985 43 H 2.135597 7.884368 3.962084 6.556525 4.572158 44 H 2.821543 5.160975 2.696454 3.633607 2.562781 45 H 4.113802 4.605196 3.796817 2.539756 3.070254 46 H 4.258967 7.389600 6.179879 2.648068 3.061398 47 H 4.432720 8.586341 6.758263 3.889300 2.512524 48 H 3.076807 7.833435 5.640706 3.743061 2.474027 36 37 38 39 40 36 H 0.000000 37 H 2.336622 0.000000 38 H 4.726915 2.457404 0.000000 39 H 6.291832 4.957326 4.303442 0.000000 40 H 4.747452 4.298084 4.956549 2.472129 0.000000 41 H 8.219364 8.790208 10.065199 7.333095 5.455627 42 H 11.095112 12.212099 13.878823 11.571749 9.507959 43 H 9.719346 11.123930 13.085604 11.529339 9.238742 44 H 5.985865 7.000200 8.945398 8.242366 6.075939 45 H 4.836290 5.447259 7.241112 6.598898 4.561238 46 H 5.816731 6.899194 8.475810 6.380829 4.040735 47 H 5.393031 7.007456 8.908439 7.556019 5.157820 48 H 6.714301 8.125866 9.936825 8.085840 5.700274 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475552 5.984473 4.538680 0.000000 45 H 4.538514 7.176781 6.087468 1.771966 0.000000 46 H 3.518059 6.436051 6.082765 4.762081 4.411229 47 H 4.911907 6.909456 6.005995 4.907004 4.852957 48 H 3.563902 5.172217 4.573865 4.424172 4.756210 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319178 0.0729736 0.0655464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4783210375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4358648999 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000057 -0.000007 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3028 2494. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1620 1401. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000392 0.000001746 0.000001395 2 9 0.000000255 0.000002143 0.000001274 3 9 -0.000002414 -0.000000357 -0.000000293 4 8 -0.000000941 0.000000343 -0.000000899 5 7 0.000001113 -0.000000647 0.000001887 6 7 0.000001034 -0.000001648 -0.000001883 7 7 0.000002110 -0.000001134 -0.000000280 8 7 0.000000005 0.000000108 -0.000000364 9 7 -0.000000233 -0.000002750 -0.000002656 10 6 0.000001387 -0.000000956 -0.000000927 11 6 0.000003112 -0.000001004 -0.000000200 12 6 0.000002111 0.000001143 0.000000659 13 6 0.000000489 -0.000000047 0.000001129 14 6 0.000000204 0.000000868 0.000001147 15 6 -0.000001621 0.000001118 0.000000067 16 6 -0.000001259 0.000001500 0.000000734 17 6 0.000000575 0.000001340 0.000001057 18 6 -0.000000039 0.000000083 0.000000301 19 6 -0.000000090 -0.000003144 -0.000000564 20 6 0.000000021 -0.000000343 -0.000000113 21 6 0.000000713 -0.000000472 -0.000000314 22 6 0.000000129 -0.000000885 -0.000000917 23 6 0.000000451 -0.000001553 -0.000001232 24 6 -0.000001125 -0.000001433 -0.000001476 25 6 -0.000000762 -0.000001174 -0.000000586 26 6 0.000000390 -0.000000417 -0.000000269 27 6 -0.000001006 -0.000000062 -0.000000341 28 6 -0.000000374 0.000000089 -0.000000502 29 6 -0.000000678 0.000000680 0.000000608 30 6 -0.000000336 0.000001315 0.000000604 31 6 -0.000000693 0.000001295 0.000000368 32 1 0.000002239 -0.000002344 -0.000000954 33 1 0.000001868 -0.000000058 0.000000680 34 1 -0.000001038 -0.000000436 -0.000000156 35 1 -0.000000139 0.000001933 0.000001012 36 1 0.000000284 0.000001541 0.000001146 37 1 0.000000745 0.000000203 0.000000301 38 1 0.000000877 -0.000001217 -0.000000450 39 1 -0.000000899 -0.000002178 -0.000001625 40 1 -0.000000879 -0.000000829 -0.000000863 41 1 -0.000001198 -0.000000496 -0.000000570 42 1 -0.000000915 0.000000793 0.000000293 43 1 -0.000000118 0.000001970 0.000001123 44 1 0.000001343 0.000000835 0.000000946 45 1 0.000000981 0.000000301 0.000000490 46 1 -0.000002104 0.000000865 0.000000063 47 1 -0.000002096 0.000001766 0.000000709 48 1 -0.000001871 0.000001609 0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003144 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001419 RMS 0.000000274 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 DE= -2.10D-10 DEPred=-2.77D-10 R= 7.59D-01 Trust test= 7.59D-01 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00020 0.00268 0.00442 0.00625 0.00674 Eigenvalues --- 0.00860 0.00976 0.00996 0.01414 0.01544 Eigenvalues --- 0.01718 0.01852 0.01892 0.01954 0.02003 Eigenvalues --- 0.02081 0.02115 0.02142 0.02160 0.02162 Eigenvalues --- 0.02199 0.02219 0.02238 0.02252 0.02269 Eigenvalues --- 0.02318 0.02387 0.02466 0.02615 0.02698 Eigenvalues --- 0.02753 0.03453 0.03539 0.04162 0.04829 Eigenvalues --- 0.04924 0.05123 0.05374 0.05492 0.05605 Eigenvalues --- 0.05926 0.06133 0.06425 0.06717 0.07820 Eigenvalues --- 0.08163 0.08523 0.09065 0.09248 0.12092 Eigenvalues --- 0.13354 0.13798 0.14474 0.14842 0.15368 Eigenvalues --- 0.15438 0.15809 0.15861 0.15939 0.15955 Eigenvalues --- 0.15987 0.16004 0.16105 0.16521 0.18263 Eigenvalues --- 0.18413 0.19322 0.19892 0.19958 0.20958 Eigenvalues --- 0.21413 0.21948 0.22045 0.22869 0.22958 Eigenvalues --- 0.23354 0.23728 0.23843 0.24491 0.24790 Eigenvalues --- 0.25040 0.25385 0.25951 0.26603 0.27452 Eigenvalues --- 0.28941 0.29350 0.29955 0.30177 0.31485 Eigenvalues --- 0.32741 0.32881 0.33642 0.34191 0.34440 Eigenvalues --- 0.34597 0.34743 0.34766 0.35181 0.35281 Eigenvalues --- 0.35444 0.35535 0.35546 0.35568 0.35579 Eigenvalues --- 0.35674 0.35869 0.36160 0.36420 0.36628 Eigenvalues --- 0.37977 0.39450 0.40402 0.41771 0.41942 Eigenvalues --- 0.42402 0.43052 0.43620 0.45275 0.45622 Eigenvalues --- 0.46315 0.46679 0.47293 0.47496 0.48144 Eigenvalues --- 0.48260 0.48621 0.50044 0.50799 0.51619 Eigenvalues --- 0.52434 0.52900 0.54028 0.55494 0.59661 Eigenvalues --- 0.63948 0.67688 1.28064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 87 86 85 84 83 RFO step: Lambda=-3.92342471D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.27547 0.09100 0.26988 0.30265 0.06101 Iteration 1 RMS(Cart)= 0.00001837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54142 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 -0.00001 -0.00001 2.55557 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00001 0.00001 2.95524 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00001 2.63595 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86068 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11294 0.00000 0.00000 0.00000 0.00001 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78571 0.00000 0.00000 -0.00001 -0.00001 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00001 0.00001 1.92894 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86024 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00001 0.00000 1.91788 A20 1.89710 0.00000 0.00000 -0.00001 -0.00001 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00001 0.00001 1.86963 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 0.00001 0.00001 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91484 0.00000 0.00000 0.00001 0.00001 1.91485 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00001 0.00000 1.92284 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14635 0.00000 0.00001 0.00000 0.00001 2.14636 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0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.260760D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992892 7.927633 6.677155 2 9 0 -2.007187 10.812270 2.835684 3 9 0 2.411848 9.469737 -0.000279 4 8 0 1.072992 8.393427 4.471007 5 7 0 1.117300 11.169539 5.084518 6 7 0 2.151608 10.906382 5.915064 7 7 0 2.699969 12.550464 4.462607 8 7 0 -0.511359 7.358176 6.486191 9 7 0 3.789768 4.282033 11.978724 10 6 0 3.071520 11.759014 5.503584 11 6 0 1.464408 12.145020 4.227313 12 6 0 -0.104890 10.396083 5.145252 13 6 0 -0.064495 9.168993 4.193331 14 6 0 -1.365183 8.319366 4.372084 15 6 0 -1.373705 7.104157 3.433464 16 6 0 -1.499350 7.859247 5.800286 17 6 0 -2.209250 7.235661 8.040485 18 6 0 -0.890927 7.007118 7.765298 19 6 0 2.997862 4.744380 11.268525 20 6 0 0.109709 6.429041 8.681396 21 6 0 -0.108380 6.398551 10.064216 22 6 0 0.832839 5.843742 10.916382 23 6 0 2.017533 5.316293 10.389680 24 6 0 2.251306 5.349016 9.010598 25 6 0 1.300635 5.902664 8.167371 26 6 0 0.062360 9.652417 2.751263 27 6 0 1.187883 9.325591 1.996999 28 6 0 1.313104 9.799884 0.701451 29 6 0 0.352723 10.600454 0.105764 30 6 0 -0.775814 10.932674 0.846864 31 6 0 -0.899423 10.457763 2.141272 32 1 0 4.042504 11.816299 5.974869 33 1 0 0.795145 12.524373 3.468624 34 1 0 0.904900 7.946693 5.320330 35 1 0 -2.219804 8.956935 4.135771 36 1 0 -2.757762 7.022050 8.945707 37 1 0 -1.011561 6.825689 10.485807 38 1 0 0.658256 5.825609 11.985937 39 1 0 3.170038 4.940524 8.605529 40 1 0 1.475466 5.924322 7.098219 41 1 0 1.961249 8.705617 2.429976 42 1 0 0.485197 10.954047 -0.909451 43 1 0 -1.559185 11.555932 0.432610 44 1 0 -0.946172 11.045157 4.900594 45 1 0 -0.210377 10.061356 6.177540 46 1 0 -0.494489 6.482299 3.614577 47 1 0 -2.270277 6.502744 3.599876 48 1 0 -1.365004 7.426570 2.389892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904044 0.000000 3 F 8.727968 5.419681 0.000000 4 O 4.649244 4.244123 4.789924 0.000000 5 N 5.471757 3.866176 5.515463 2.843441 0.000000 6 N 5.993297 5.175617 6.092861 3.092516 1.352351 7 N 7.660512 5.274989 5.430584 4.464088 2.190563 8 N 2.553185 5.243517 7.421464 2.764577 4.375352 9 N 9.348878 12.642937 13.126593 8.980549 10.104944 10 C 7.268689 5.814403 5.997371 4.048149 2.083764 11 C 6.607239 3.970495 5.091887 3.779821 1.344191 12 C 4.096404 3.020935 5.802463 2.419224 1.447643 13 C 4.035575 2.884028 4.879455 1.404451 2.488581 14 C 2.848903 2.997877 5.891253 2.441304 3.846267 15 C 3.717716 3.809034 5.631782 2.953818 5.045633 16 C 1.733276 4.215105 7.178976 2.944363 4.279861 17 C 1.718019 6.318458 9.539367 4.985450 5.939619 18 C 2.539618 6.326635 8.790733 4.078135 5.342781 19 C 8.191637 11.531809 12.233493 7.951536 9.113788 20 C 3.986088 7.606990 9.482465 4.744903 6.035321 21 C 4.704327 8.679751 10.820249 6.054681 7.004428 22 C 6.078640 9.902004 11.610968 6.935519 7.902890 23 C 6.760643 10.171872 11.196331 6.737329 7.950827 24 C 6.292523 9.279627 9.909693 5.591489 7.111861 25 C 4.975502 7.966983 8.981610 4.463052 6.105536 26 C 5.265175 2.373902 3.622768 2.358803 2.976346 27 C 6.429388 3.622441 2.346910 2.646289 3.596928 28 C 7.599735 4.074827 1.344864 4.030549 4.596256 29 C 7.843487 3.614762 2.351544 4.944199 5.069164 30 C 6.923727 2.342260 3.608188 4.795860 4.647332 31 C 5.599857 1.354630 4.065335 3.685046 3.638199 32 H 8.069184 6.889218 6.623277 4.774480 3.125355 33 H 6.765643 3.344395 4.896715 4.259893 2.133184 34 H 4.127241 4.781762 5.735802 0.974257 3.238435 35 H 2.848817 2.275456 6.230736 3.357444 4.114851 36 H 2.453914 7.229212 10.618225 6.047999 6.864878 37 H 4.432357 8.683806 11.343223 6.555989 7.250862 38 H 6.777356 10.756324 12.650064 7.952350 8.740589 39 H 7.114995 9.724823 9.754412 5.780521 7.443916 40 H 4.914954 7.361393 7.989709 3.627769 5.629882 41 H 6.571705 4.511216 2.587094 2.247725 3.718838 42 H 8.877662 4.500901 2.596489 5.987621 6.031057 43 H 7.363044 2.555094 4.506518 5.765279 5.380810 44 H 4.130882 2.333204 6.146283 3.360542 2.075383 45 H 3.541861 3.867868 6.737323 2.709480 2.045848 46 H 4.208372 4.652266 5.517133 2.615889 5.169991 47 H 3.467295 4.384657 6.609572 3.938400 5.954730 48 H 4.613210 3.474779 4.914474 3.348085 5.237619 6 7 8 9 10 6 N 0.000000 7 N 2.261269 0.000000 8 N 4.472957 6.431747 0.000000 9 N 9.128720 11.227049 7.624321 0.000000 10 C 1.320052 1.359439 5.759333 9.917085 0.000000 11 C 2.203401 1.321498 5.649785 11.283539 2.088223 12 C 2.438196 3.602026 3.345477 9.962244 3.474991 13 C 3.300606 4.375970 2.955665 9.967450 4.273121 14 C 4.630470 5.868206 2.474338 10.036660 5.726762 15 C 5.748312 6.878678 3.182343 10.375322 6.761148 16 C 4.756858 6.436705 1.302944 8.885062 6.015735 17 C 6.083477 8.071479 2.305140 7.760275 7.401563 18 C 5.280591 7.384510 1.379647 6.862066 6.587629 19 C 8.206458 10.360705 6.482074 1.159854 9.079927 20 C 5.645221 7.872702 2.463319 5.387471 6.876004 21 C 6.530203 8.781280 3.726330 4.831205 7.723063 22 C 7.237586 9.493023 4.871033 3.508694 8.324693 23 C 7.161652 9.377054 5.079548 2.595298 8.154353 24 C 6.362121 8.529148 4.247549 3.509286 7.352549 25 C 5.552858 7.738001 2.868485 4.832043 6.672978 26 C 3.993372 4.276021 4.420677 11.308432 4.589996 27 C 4.333462 4.331908 5.187581 11.482252 4.665380 28 C 5.395293 4.861624 6.538641 12.796774 5.476377 29 C 6.089134 5.319228 7.208943 13.881747 6.153908 30 C 5.852960 5.269906 6.681990 13.747504 6.096709 31 C 4.873556 4.766929 5.351295 12.526117 5.363467 32 H 2.099289 2.151357 6.393277 9.637184 1.080834 33 H 3.231557 2.148729 6.123909 12.219891 3.147812 34 H 3.266152 5.015244 1.926493 8.129355 4.388806 35 H 5.106415 6.101183 3.316518 10.930763 6.141716 36 H 6.955195 8.969301 3.347913 7.718616 8.262419 37 H 6.895606 9.100958 4.065793 5.634868 8.113679 38 H 8.056044 10.295278 5.827861 3.491282 9.113180 39 H 6.623236 8.677324 4.887670 3.492294 7.491567 40 H 5.165069 7.235441 2.525468 5.645568 6.255708 41 H 4.126190 4.411366 4.937841 10.681300 4.472472 42 H 7.025183 6.026008 8.283655 14.884254 6.961612 43 H 6.652007 5.947299 7.440762 14.657205 6.870185 44 H 3.262614 3.968895 4.036955 10.875150 4.124929 45 H 2.522288 4.196042 2.737342 9.113478 3.755943 46 H 5.645049 6.909872 3.002268 9.651683 6.642928 47 H 6.656214 7.875441 3.486599 10.576426 7.732223 48 H 6.074742 6.861081 4.184860 11.331615 6.938868 11 12 13 14 15 11 C 0.000000 12 C 2.522715 0.000000 13 C 3.345959 1.553555 0.000000 14 C 4.760586 2.549290 1.563843 0.000000 15 C 5.839126 3.921337 2.560269 1.535517 0.000000 16 C 5.442973 2.968017 2.521219 1.506477 2.487528 17 C 7.220655 4.774827 4.810233 3.917146 4.684023 18 C 6.668057 4.355179 4.256247 3.668898 4.359733 19 C 10.329551 8.891754 8.888959 8.909410 9.277248 20 C 7.372007 5.318627 5.261218 4.931410 5.495188 21 C 8.340565 6.338493 6.491885 6.137545 6.787180 22 C 9.211332 7.410066 7.553933 7.334020 7.902628 23 C 9.214783 7.603484 7.587679 7.528125 7.942663 24 C 8.347736 6.779782 6.569720 6.589217 6.879364 25 C 7.383624 5.594598 5.322169 5.229841 5.568264 26 C 3.218312 2.512408 1.526221 2.538102 3.003550 27 C 3.605543 3.567731 2.533150 3.629278 3.682382 28 C 4.237247 4.702503 3.806446 4.778986 4.685060 29 C 4.539680 5.064348 4.351018 5.133814 5.126230 30 C 4.232708 4.383401 3.849076 4.427630 4.658918 31 C 3.575766 3.107890 2.563002 3.125091 3.625104 32 H 3.131867 4.461632 5.200918 6.636305 7.615665 33 H 1.080477 2.854955 3.538751 4.813039 5.838142 34 H 4.374208 2.655154 1.924544 2.488238 3.076064 35 H 4.872955 2.750102 2.166481 1.092115 2.154508 36 H 8.144617 5.732825 5.869252 4.953820 5.683940 37 H 8.578721 6.487780 6.781096 6.303470 7.067124 38 H 10.038979 8.262360 8.510305 8.263406 8.883037 39 H 8.601321 7.243052 6.914452 7.064479 7.216451 40 H 6.851227 5.129157 4.619279 4.608398 4.789595 41 H 3.912386 3.807798 2.725395 3.871191 3.833220 42 H 5.363172 6.108924 5.433872 6.185472 6.094102 43 H 4.887628 5.066480 4.698361 5.102201 5.371948 44 H 2.733844 1.090371 2.190335 2.807994 4.226906 45 H 3.309071 1.090316 2.180523 2.761843 4.198609 46 H 6.023216 4.220481 2.781758 2.169502 1.092030 47 H 6.795354 4.715419 3.510918 2.171547 1.092351 48 H 5.800471 4.242393 2.824846 2.173975 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.226561 1.365993 0.000000 19 C 7.734917 6.613679 5.702216 0.000000 20 C 3.596576 2.537514 1.474681 4.227617 0.000000 21 C 4.716941 3.034782 2.503550 3.719594 1.400244 22 C 5.972922 4.411636 3.775466 2.453554 2.420878 23 C 6.316456 5.202729 4.266780 1.435444 2.792173 24 C 5.538482 4.939343 3.764798 2.453806 2.421005 25 C 4.155867 3.756631 2.486851 3.720128 1.399857 26 C 3.866644 6.243139 5.748644 10.259130 6.749731 27 C 4.882251 7.240998 6.555154 10.498796 7.364348 28 C 6.137923 8.534849 7.909187 11.834677 8.745872 29 C 6.585740 8.991404 8.551444 12.880124 9.539456 30 C 5.874168 8.214063 7.955374 12.694354 9.080020 31 C 4.527756 6.848233 6.598234 11.451564 7.747398 32 H 6.811819 8.020814 7.118469 8.895286 7.198244 33 H 5.697785 7.609125 7.193355 11.234710 8.049590 34 H 2.453247 4.195562 3.175794 7.072222 3.772580 35 H 2.120043 4.267281 4.329107 9.790089 5.699087 36 H 3.489724 1.079778 2.208769 6.611390 2.940053 37 H 4.822892 2.753568 2.729220 4.584754 2.161128 38 H 6.859535 5.077148 4.648626 2.675350 3.403678 39 H 6.179929 5.875685 4.633383 2.675755 3.403976 40 H 3.778637 4.023010 2.686495 4.593626 2.150925 41 H 4.904190 7.143644 6.283746 9.740940 6.905885 42 H 7.650934 10.059214 9.629290 13.898796 10.611363 43 H 6.517745 8.773089 8.654859 13.586058 9.854577 44 H 3.356407 5.095738 4.951297 9.788041 6.059528 45 H 2.579352 3.930727 3.508917 8.030016 4.423287 46 H 2.771833 4.805895 4.202509 8.590681 5.102994 47 H 2.697450 4.501100 4.416757 9.468543 5.611739 48 H 3.440356 5.716502 5.412548 10.249823 6.538568 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399684 0.000000 24 C 2.789221 2.426688 1.399138 0.000000 25 C 2.414383 2.789151 2.407577 1.386121 0.000000 26 C 8.006003 9.042610 8.998338 7.905063 6.702850 27 C 8.679162 9.581477 9.338088 8.132318 7.057099 28 C 10.062359 10.964786 10.698626 9.472717 8.421903 29 C 10.818474 11.820587 11.681305 10.510865 9.378555 30 C 10.293849 11.396498 11.419801 10.343464 9.121539 31 C 8.937337 10.064416 10.147885 9.122172 7.867849 32 H 7.956418 8.389990 8.114255 7.365446 6.877209 33 H 9.046762 10.005066 10.067357 9.182572 8.135158 34 H 5.091949 5.978578 5.818528 4.709439 3.527082 35 H 6.793372 8.061469 8.385742 7.534709 6.162456 36 H 2.942625 4.261970 5.272391 5.281479 4.281287 37 H 1.084400 2.133407 3.385694 3.873384 3.401966 38 H 2.146859 1.083862 2.157562 3.408459 3.872988 39 H 3.873194 3.408569 2.157004 1.083981 2.147641 40 H 3.395673 3.872702 3.390760 2.142451 1.083569 41 H 8.239390 9.026778 8.651449 7.392935 6.419553 42 H 11.896481 12.887451 12.720168 11.530086 10.419698 43 H 11.021400 12.176221 12.282884 11.252890 9.998227 44 H 6.996845 8.149190 8.469563 7.717643 6.493475 45 H 5.341610 6.429089 6.724681 6.024305 4.851527 46 H 6.461729 7.448886 7.319279 6.159607 4.928122 47 H 6.817063 7.974639 8.117538 7.145048 5.828681 48 H 7.844182 8.946334 8.938201 7.824812 6.542720 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385308 0.000000 29 C 2.825199 2.428896 1.384950 0.000000 30 C 2.443017 2.785970 2.380743 1.390394 0.000000 31 C 1.394883 2.378965 2.720509 2.394061 1.384310 32 H 5.560177 5.493263 6.270925 7.038406 7.091786 33 H 3.049544 3.542898 3.917700 3.899491 3.446019 34 H 3.196791 3.609150 4.993495 5.876993 5.634960 35 H 2.758411 4.040122 4.998656 5.055691 4.099459 36 H 7.296783 8.316186 9.605002 10.031186 9.209362 37 H 8.304629 9.118493 10.487303 11.129035 10.480082 38 H 10.013928 10.597606 11.981791 12.807459 12.337650 39 H 8.132160 8.174988 9.462348 10.593304 10.567521 40 H 5.898439 6.137897 7.480975 8.486530 8.320534 41 H 2.146027 1.081634 2.145999 3.402899 3.867497 42 H 3.908179 3.404862 2.147679 1.083161 2.162232 43 H 3.410122 3.868865 3.377281 2.162212 1.083387 44 H 2.752542 3.992738 4.928270 4.987513 4.058867 45 H 3.461357 4.469161 5.690072 6.121615 5.430932 46 H 3.332422 3.678484 4.770751 5.476197 5.248353 47 H 4.010209 4.743053 5.666800 5.990006 5.425567 48 H 2.668773 3.205913 3.956730 4.270991 3.875673 31 32 33 34 35 31 C 0.000000 32 H 6.400370 0.000000 33 H 2.984008 4.162689 0.000000 34 H 4.434801 5.024623 4.939233 0.000000 35 H 2.823812 7.125640 4.718222 3.491066 0.000000 36 H 7.845883 8.834835 8.537983 5.235782 5.212357 37 H 9.101417 8.414174 9.218462 5.622422 6.806249 38 H 10.990934 9.136435 10.836826 6.999296 8.928244 39 H 9.422688 7.413356 9.462700 4.996042 8.072218 40 H 7.124851 6.524339 7.562901 2.752530 5.623865 41 H 3.367018 5.155021 4.125711 3.169540 4.522621 42 H 3.386795 7.796908 4.661494 6.930404 6.062982 43 H 2.135600 7.884374 3.962086 6.556533 4.572155 44 H 2.821537 5.160971 2.696443 3.633611 2.562765 45 H 4.113804 4.605204 3.796809 2.539775 3.070238 46 H 4.258980 7.389644 6.179896 2.648080 3.061401 47 H 4.432713 8.586365 6.758259 3.889305 2.512526 48 H 3.076801 7.833449 5.640701 3.743054 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336597 0.000000 38 H 4.726907 2.457404 0.000000 39 H 6.291843 4.957324 4.303439 0.000000 40 H 4.747466 4.298083 4.956547 2.472128 0.000000 41 H 8.219380 8.790230 10.065219 7.333114 5.455647 42 H 11.095112 12.212106 13.878827 11.571762 9.507973 43 H 9.719336 11.123932 13.085603 11.529344 9.238749 44 H 5.985832 7.000199 8.945387 8.242346 6.075922 45 H 4.836248 5.447256 7.241101 6.598883 4.561224 46 H 5.816759 6.899209 8.475832 6.380865 4.040770 47 H 5.393073 7.007475 8.908470 7.556065 5.157864 48 H 6.714322 8.125874 9.936837 8.085863 5.700295 41 42 43 44 45 41 H 0.000000 42 H 4.287882 0.000000 43 H 4.950477 2.518510 0.000000 44 H 4.475544 5.984458 4.538674 0.000000 45 H 4.538527 7.176779 6.087467 1.771962 0.000000 46 H 3.518106 6.436081 6.082782 4.762093 4.411253 47 H 4.911937 6.909469 6.005992 4.906999 4.852964 48 H 3.563920 5.172234 4.573870 4.424162 4.756211 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319178 0.0729736 0.0655464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4776282096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4351721065 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000004 -0.000002 0.000007 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2932 913. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000892 0.000001819 0.000001151 2 9 0.000000150 0.000002029 0.000001211 3 9 -0.000000201 -0.000000374 -0.000001096 4 8 0.000000001 -0.000000383 -0.000000524 5 7 0.000001694 0.000001801 -0.000001845 6 7 0.000003604 -0.000002468 0.000001273 7 7 0.000000638 -0.000002964 -0.000000481 8 7 0.000000440 -0.000001020 -0.000000332 9 7 0.000000923 -0.000003552 -0.000001868 10 6 0.000003632 -0.000001559 0.000001115 11 6 -0.000000880 -0.000000408 -0.000001078 12 6 0.000000695 0.000000657 -0.000000214 13 6 -0.000002357 -0.000000493 -0.000000299 14 6 -0.000000460 0.000003051 -0.000000492 15 6 -0.000002102 0.000001964 0.000001050 16 6 0.000001159 0.000000764 0.000002278 17 6 0.000000456 0.000000573 0.000000839 18 6 0.000000204 0.000002135 0.000000752 19 6 -0.000001827 -0.000001913 -0.000001054 20 6 -0.000000559 -0.000000629 -0.000001293 21 6 0.000000632 0.000000445 0.000000132 22 6 -0.000000350 -0.000001630 0.000000035 23 6 0.000000871 -0.000002303 -0.000002006 24 6 -0.000000167 -0.000000816 -0.000001552 25 6 -0.000001130 -0.000001543 -0.000001222 26 6 -0.000000840 0.000001302 0.000001500 27 6 -0.000001565 -0.000000566 0.000001449 28 6 -0.000002293 -0.000000448 -0.000001145 29 6 -0.000000634 0.000001142 -0.000000131 30 6 -0.000000548 0.000001163 0.000001877 31 6 0.000001499 0.000000520 0.000000663 32 1 0.000002604 -0.000002625 -0.000000660 33 1 0.000001826 0.000000431 -0.000000046 34 1 -0.000000549 0.000000165 -0.000000986 35 1 -0.000000597 0.000001107 0.000000941 36 1 0.000000373 0.000001284 0.000000710 37 1 0.000001001 0.000000168 0.000000449 38 1 0.000000793 -0.000000885 -0.000000326 39 1 -0.000000877 -0.000002382 -0.000001850 40 1 -0.000000841 -0.000000772 -0.000000814 41 1 -0.000000737 -0.000000983 -0.000000233 42 1 -0.000001104 0.000000742 0.000000283 43 1 -0.000000142 0.000001756 0.000001368 44 1 0.000001629 0.000001050 0.000000785 45 1 0.000001813 -0.000000096 0.000000335 46 1 -0.000001692 0.000001004 0.000000281 47 1 -0.000001577 0.000002292 0.000000872 48 1 -0.000001719 0.000001452 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003166 RMS 0.000000584 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 DE= 1.10D-10 DEPred=-8.26D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00064 0.00263 0.00431 0.00556 0.00773 Eigenvalues --- 0.00916 0.00946 0.01389 0.01553 0.01616 Eigenvalues --- 0.01806 0.01842 0.01930 0.01961 0.02023 Eigenvalues --- 0.02042 0.02097 0.02141 0.02158 0.02170 Eigenvalues --- 0.02202 0.02216 0.02237 0.02240 0.02272 Eigenvalues --- 0.02314 0.02370 0.02405 0.02578 0.02657 Eigenvalues --- 0.02732 0.03248 0.03567 0.04482 0.04776 Eigenvalues --- 0.04963 0.05171 0.05331 0.05489 0.05583 Eigenvalues --- 0.05925 0.05998 0.06132 0.06693 0.07108 Eigenvalues --- 0.07805 0.08431 0.08831 0.09249 0.12077 Eigenvalues --- 0.13341 0.14286 0.14573 0.14763 0.15351 Eigenvalues --- 0.15539 0.15788 0.15848 0.15932 0.15952 Eigenvalues --- 0.15993 0.16017 0.16095 0.16439 0.17931 Eigenvalues --- 0.18341 0.19261 0.19542 0.20752 0.21268 Eigenvalues --- 0.21755 0.22031 0.22549 0.22891 0.23099 Eigenvalues --- 0.23452 0.23679 0.23910 0.24606 0.24968 Eigenvalues --- 0.25054 0.25585 0.26251 0.26768 0.27296 Eigenvalues --- 0.28863 0.29329 0.29677 0.30809 0.31589 Eigenvalues --- 0.32324 0.32706 0.33317 0.33975 0.34376 Eigenvalues --- 0.34506 0.34587 0.34743 0.35204 0.35338 Eigenvalues --- 0.35475 0.35511 0.35555 0.35582 0.35587 Eigenvalues --- 0.35736 0.36003 0.36229 0.36552 0.36684 Eigenvalues --- 0.37999 0.39521 0.40141 0.41422 0.41962 Eigenvalues --- 0.42299 0.43046 0.43584 0.45028 0.45710 Eigenvalues --- 0.46078 0.46502 0.47102 0.47548 0.48098 Eigenvalues --- 0.48436 0.49162 0.49569 0.50038 0.51188 Eigenvalues --- 0.52404 0.52595 0.54369 0.54617 0.59577 Eigenvalues --- 0.63846 0.65718 1.27182 En-DIIS/RFO-DIIS IScMMF= 0 using points: 88 87 86 85 84 RFO step: Lambda=-1.67757604D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.06609 0.29002 0.08202 0.40491 0.15697 Iteration 1 RMS(Cart)= 0.00003132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54142 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55557 0.00000 0.00001 0.00000 0.00001 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95524 0.00000 -0.00001 0.00000 -0.00001 2.95523 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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-3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.258573D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992890 7.927658 6.677172 2 9 0 -2.007178 10.812284 2.835666 3 9 0 2.411860 9.469672 -0.000256 4 8 0 1.072986 8.393460 4.471033 5 7 0 1.117283 11.169575 5.084513 6 7 0 2.151590 10.906424 5.915068 7 7 0 2.699949 12.550494 4.462598 8 7 0 -0.511360 7.358183 6.486196 9 7 0 3.789770 4.281970 11.978678 10 6 0 3.071501 11.759057 5.503585 11 6 0 1.464389 12.145048 4.227301 12 6 0 -0.104906 10.396116 5.145251 13 6 0 -0.064505 9.169017 4.193344 14 6 0 -1.365186 8.319386 4.372096 15 6 0 -1.373686 7.104171 3.433485 16 6 0 -1.499349 7.859266 5.800300 17 6 0 -2.209247 7.235674 8.040496 18 6 0 -0.890926 7.007129 7.765304 19 6 0 2.997857 4.744332 11.268496 20 6 0 0.109709 6.429037 8.681392 21 6 0 -0.108374 6.398538 10.064214 22 6 0 0.832841 5.843709 10.916369 23 6 0 2.017532 5.316261 10.389658 24 6 0 2.251305 5.349004 9.010576 25 6 0 1.300631 5.902659 8.167357 26 6 0 0.062362 9.652420 2.751274 27 6 0 1.187883 9.325568 1.997020 28 6 0 1.313111 9.799833 0.701460 29 6 0 0.352738 10.600401 0.105756 30 6 0 -0.775799 10.932642 0.846848 31 6 0 -0.899413 10.457759 2.141265 32 1 0 4.042484 11.816348 5.974874 33 1 0 0.795132 12.524396 3.468603 34 1 0 0.904890 7.946726 5.320354 35 1 0 -2.219816 8.956940 4.135776 36 1 0 -2.757757 7.022059 8.945718 37 1 0 -1.011550 6.825680 10.485812 38 1 0 0.658260 5.825567 11.985925 39 1 0 3.170035 4.940514 8.605499 40 1 0 1.475460 5.924333 7.098205 41 1 0 1.961243 8.705595 2.430011 42 1 0 0.485215 10.953973 -0.909465 43 1 0 -1.559166 11.555896 0.432582 44 1 0 -0.946188 11.045187 4.900588 45 1 0 -0.210389 10.061395 6.177542 46 1 0 -0.494457 6.482334 3.614607 47 1 0 -2.270245 6.502743 3.599902 48 1 0 -1.364987 7.426574 2.389909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904066 0.000000 3 F 8.727954 5.419683 0.000000 4 O 4.649234 4.244119 4.789911 0.000000 5 N 5.471756 3.866164 5.515477 2.843437 0.000000 6 N 5.993291 5.175609 6.092870 3.092509 1.352354 7 N 7.660507 5.274972 5.430610 4.464079 2.190559 8 N 2.553187 5.243535 7.421433 2.764568 4.375374 9 N 9.348876 12.642954 13.126529 8.980535 10.104989 10 C 7.268684 5.814392 5.997389 4.048143 2.083766 11 C 6.607238 3.970477 5.091913 3.779817 1.344189 12 C 4.096404 3.020930 5.802470 2.419221 1.447644 13 C 4.035569 2.884024 4.879453 1.404452 2.488581 14 C 2.848903 2.997885 5.891239 2.441303 3.846266 15 C 3.717722 3.809042 5.631744 2.953807 5.045624 16 C 1.733276 4.215122 7.178957 2.944355 4.279866 17 C 1.718019 6.318483 9.539344 4.985438 5.939630 18 C 2.539618 6.326655 8.790702 4.078123 5.342799 19 C 8.191634 11.531827 12.233439 7.951526 9.113833 20 C 3.986087 7.607009 9.482425 4.744891 6.035349 21 C 4.704327 8.679776 10.820213 6.054667 7.004459 22 C 6.078639 9.902031 11.610927 6.935507 7.902930 23 C 6.760641 10.171890 11.196278 6.737317 7.950867 24 C 6.292520 9.279635 9.909631 5.591476 7.111893 25 C 4.975499 7.966991 8.981555 4.463040 6.105566 26 C 5.265173 2.373900 3.622770 2.358794 2.976344 27 C 6.429374 3.622440 2.346912 2.646274 3.596938 28 C 7.599725 4.074827 1.344865 4.030536 4.596270 29 C 7.843487 3.614762 2.351546 4.944187 5.069173 30 C 6.923735 2.342259 3.608190 4.795849 4.647332 31 C 5.599867 1.354631 4.065336 3.685038 3.638193 32 H 8.069177 6.889208 6.623292 4.774475 3.125358 33 H 6.765651 3.344380 4.896747 4.259894 2.133187 34 H 4.127228 4.781761 5.735784 0.974256 3.238439 35 H 2.848818 2.275478 6.230737 3.357448 4.114861 36 H 2.453914 7.229239 10.618202 6.047986 6.864890 37 H 4.432359 8.683837 11.343195 6.555974 7.250888 38 H 6.777356 10.756354 12.650027 7.952338 8.740630 39 H 7.114993 9.724824 9.754339 5.780507 7.443946 40 H 4.914950 7.361391 7.989646 3.627756 5.629903 41 H 6.571681 4.511215 2.587097 2.247709 3.718850 42 H 8.877661 4.500901 2.596492 5.987609 6.031067 43 H 7.363055 2.555090 4.506521 5.765268 5.380808 44 H 4.130887 2.333205 6.146301 3.360541 2.075383 45 H 3.541861 3.867871 6.737323 2.709470 2.045846 46 H 4.208377 4.652262 5.517074 2.615865 5.169967 47 H 3.467303 4.384679 6.609533 3.938385 5.954724 48 H 4.613217 3.474786 4.914440 3.348083 5.237615 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472975 6.431761 0.000000 9 N 9.128767 11.227094 7.624314 0.000000 10 C 1.320052 1.359440 5.759350 9.917135 0.000000 11 C 2.203405 1.321499 5.649803 11.283583 2.088229 12 C 2.438197 3.602023 3.345501 9.962279 3.474992 13 C 3.300605 4.375967 2.955668 9.967452 4.273122 14 C 4.630469 5.868201 2.474339 10.036652 5.726761 15 C 5.748300 6.878663 3.182322 10.375279 6.761136 16 C 4.756858 6.436704 1.302944 8.885054 6.015736 17 C 6.083482 8.071485 2.305141 7.760274 7.401568 18 C 5.280604 7.384520 1.379647 6.862064 6.587641 19 C 8.206506 10.360751 6.482068 1.159855 9.079977 20 C 5.645248 7.872725 2.463316 5.387470 6.876029 21 C 6.530229 8.781306 3.726328 4.831207 7.723089 22 C 7.237624 9.493061 4.871031 3.508697 8.324733 23 C 7.161693 9.377092 5.079542 2.595298 8.154396 24 C 6.362157 8.529176 4.247541 3.509283 7.352584 25 C 5.552891 7.738025 2.868477 4.832040 6.673009 26 C 3.993369 4.276017 4.420670 11.308417 4.589995 27 C 4.333467 4.331924 5.187556 11.482212 4.665392 28 C 5.395303 4.861647 6.538618 12.796730 5.476394 29 C 6.089140 5.319242 7.208929 13.881716 6.153919 30 C 5.852960 5.269906 6.681986 13.747490 6.096710 31 C 4.873552 4.766920 5.351297 12.526113 5.363462 32 H 2.099290 2.151360 6.393292 9.637239 1.080835 33 H 3.231563 2.148729 6.123932 12.219935 3.147817 34 H 3.266154 5.015243 1.926482 8.129345 4.388810 35 H 5.106424 6.101191 3.316523 10.930763 6.141726 36 H 6.955201 8.969309 3.347913 7.718617 8.262425 37 H 6.895624 9.100979 4.065793 5.634872 8.113698 38 H 8.056082 10.295318 5.827859 3.491288 9.113219 39 H 6.623273 8.677350 4.887662 3.492290 7.491603 40 H 5.165095 7.235455 2.525457 5.645565 6.255731 41 H 4.126197 4.411387 4.937805 10.681246 4.472489 42 H 7.025192 6.026026 8.283639 14.884218 6.961627 43 H 6.652006 5.947295 7.440762 14.657198 6.870184 44 H 3.262615 3.968892 4.036982 10.875190 4.124930 45 H 2.522283 4.196035 2.737372 9.113517 3.755938 46 H 5.645021 6.909839 3.002236 9.651626 6.642898 47 H 6.656203 7.875428 3.486567 10.576365 7.732212 48 H 6.074736 6.861071 4.184844 11.331573 6.938862 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345958 1.553554 0.000000 14 C 4.760583 2.549291 1.563840 0.000000 15 C 5.839114 3.921332 2.560260 1.535516 0.000000 16 C 5.442977 2.968024 2.521216 1.506478 2.487523 17 C 7.220666 4.774839 4.810230 3.917146 4.684016 18 C 6.668073 4.355197 4.256246 3.668897 4.359717 19 C 10.329596 8.891790 8.888964 8.909405 9.277210 20 C 7.372034 5.318653 5.261218 4.931407 5.495161 21 C 8.340595 6.338520 6.491886 6.137543 6.787156 22 C 9.211372 7.410100 7.553938 7.334018 7.902600 23 C 9.214822 7.603517 7.587681 7.528120 7.942626 24 C 8.347765 6.779809 6.569718 6.589209 6.879325 25 C 7.383650 5.594623 5.322168 5.229833 5.568226 26 C 3.218312 2.512407 1.526217 2.538097 3.003534 27 C 3.605562 3.567736 2.533145 3.629263 3.682346 28 C 4.237271 4.702510 3.806443 4.778971 4.685022 29 C 4.539695 5.064354 4.351014 5.133804 5.126201 30 C 4.232709 4.383403 3.849071 4.427624 4.658900 31 C 3.575758 3.107889 2.562997 3.125090 3.625096 32 H 3.131873 4.461633 5.200920 6.636304 7.615652 33 H 1.080478 2.854959 3.538756 4.813043 5.838137 34 H 4.374211 2.655158 1.924545 2.488235 3.076049 35 H 4.872964 2.750112 2.166485 1.092115 2.154507 36 H 8.144630 5.732837 5.869249 4.953819 5.683934 37 H 8.578748 6.487805 6.781097 6.303471 7.067108 38 H 10.039021 8.262395 8.510310 8.263405 8.883010 39 H 8.601347 7.243076 6.914449 7.064468 7.216408 40 H 6.851242 5.129175 4.619274 4.608386 4.789554 41 H 3.912410 3.807802 2.725391 3.871173 3.833180 42 H 5.363190 6.108931 5.433868 6.185461 6.094072 43 H 4.887625 5.066480 4.698354 5.102195 5.371934 44 H 2.733843 1.090371 2.190336 2.807998 4.226907 45 H 3.309069 1.090316 2.180518 2.761845 4.198604 46 H 6.023189 4.220464 2.781737 2.169497 1.092031 47 H 6.795347 4.715417 3.510909 2.171545 1.092350 48 H 5.800463 4.242393 2.824843 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734911 6.613675 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716938 3.034781 2.503548 3.719592 1.400245 22 C 5.972918 4.411634 3.775464 2.453552 2.420878 23 C 6.316450 5.202727 4.266777 1.435443 2.792172 24 C 5.538474 4.939342 3.764796 2.453808 2.421005 25 C 4.155859 3.756629 2.486849 3.720129 1.399857 26 C 3.866639 6.243135 5.748636 10.259119 6.749721 27 C 4.882233 7.240978 6.555129 10.498762 7.364318 28 C 6.137906 8.534832 7.909164 11.834640 8.745842 29 C 6.585732 8.991399 8.551432 12.880099 9.539438 30 C 5.874168 8.214068 7.955372 12.694345 9.080015 31 C 4.527761 6.848242 6.598237 11.451563 7.747399 32 H 6.811820 8.020817 7.118480 8.895341 7.198269 33 H 5.697797 7.609144 7.193377 11.234755 8.049620 34 H 2.453235 4.195547 3.175780 7.072216 3.772568 35 H 2.120047 4.267284 4.329110 9.790091 5.699089 36 H 3.489722 1.079778 2.208768 6.611387 2.940052 37 H 4.822891 2.753569 2.729219 4.584751 2.161129 38 H 6.859532 5.077146 4.648624 2.675348 3.403678 39 H 6.179920 5.875684 4.633382 2.675759 3.403976 40 H 3.778627 4.023008 2.686494 4.593628 2.150926 41 H 4.904163 7.143612 6.283709 9.740893 6.905842 42 H 7.650925 10.059209 9.629277 13.898768 10.611343 43 H 6.517748 8.773100 8.654863 13.586055 9.854578 44 H 3.356420 5.095755 4.951319 9.788080 6.059558 45 H 2.579360 3.930741 3.508940 8.030057 4.423319 46 H 2.771823 4.805884 4.202485 8.590630 5.102957 47 H 2.697441 4.501087 4.416730 9.468487 5.611698 48 H 3.440354 5.716498 5.412535 10.249787 6.538545 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.005997 9.042604 8.998326 7.905044 6.702833 27 C 8.679136 9.581451 9.338053 8.132275 7.057059 28 C 10.062335 10.964759 10.698588 9.472671 8.421861 29 C 10.818463 11.820574 11.681280 10.510830 9.378523 30 C 10.293852 11.396500 11.419792 10.343443 9.121521 31 C 8.937345 10.064423 10.147884 9.122161 7.867840 32 H 7.956443 8.390030 8.114301 7.365484 6.877242 33 H 9.046797 10.005110 10.067396 9.182601 8.135184 34 H 5.091934 5.978567 5.818519 4.709430 3.527073 35 H 6.793378 8.061475 8.385744 7.534707 6.162453 36 H 2.942625 4.261968 5.272390 5.281479 4.281286 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395675 3.872704 3.390760 2.142452 1.083569 41 H 8.239349 9.026736 8.651400 7.392880 6.419501 42 H 11.896469 12.887436 12.720140 11.530046 10.419663 43 H 11.021410 12.176230 12.282881 11.252874 9.998213 44 H 6.996878 8.149229 8.469599 7.717672 6.493502 45 H 5.341642 6.429128 6.724719 6.024338 4.851559 46 H 6.461695 7.448845 7.319229 6.159555 4.928072 47 H 6.817028 7.974595 8.117484 7.144992 5.828628 48 H 7.844162 8.946308 8.938167 7.824774 6.542686 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378963 2.720508 2.394060 1.384308 32 H 5.560175 5.493273 6.270941 7.038416 7.091786 33 H 3.049551 3.542924 3.917732 3.899515 3.446027 34 H 3.196782 3.609133 4.993479 5.876980 5.634950 35 H 2.758419 4.040121 4.998656 5.055695 4.099467 36 H 7.296780 8.316167 9.604987 10.031183 9.209370 37 H 8.304627 9.118473 10.487286 11.129032 10.480093 38 H 10.013924 10.597582 11.981768 12.807451 12.337657 39 H 8.132136 8.174939 9.462293 10.593258 10.567491 40 H 5.898414 6.137850 7.480923 8.486487 8.320505 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908179 3.404864 2.147681 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752548 3.992751 4.928287 4.987530 4.058880 45 H 3.461353 4.469158 5.690073 6.121619 5.430935 46 H 3.332392 3.678429 4.770695 5.476153 5.248322 47 H 4.010198 4.743019 5.666764 5.989983 5.425559 48 H 2.668764 3.205883 3.956694 4.270961 3.875654 31 32 33 34 35 31 C 0.000000 32 H 6.400364 0.000000 33 H 2.984007 4.162694 0.000000 34 H 4.434794 5.024627 4.939240 0.000000 35 H 2.823826 7.125651 4.718238 3.491067 0.000000 36 H 7.845894 8.834840 8.538004 5.235767 5.212359 37 H 9.101431 8.414190 9.218497 5.622406 6.806257 38 H 10.990946 9.136474 10.836873 6.999285 8.928252 39 H 9.422671 7.413397 9.462723 4.996036 8.072212 40 H 7.124832 6.524364 7.562916 2.752523 5.623857 41 H 3.367017 5.155036 4.125740 3.169518 4.522617 42 H 3.386795 7.796921 4.661519 6.930390 6.062985 43 H 2.135598 7.884372 3.962088 6.556523 4.572163 44 H 2.821546 5.160972 2.696449 3.633614 2.562779 45 H 4.113805 4.605199 3.796814 2.539772 3.070249 46 H 4.258959 7.389614 6.179876 2.648053 3.061398 47 H 4.432714 8.586352 6.758260 3.889283 2.512526 48 H 3.076795 7.833443 5.640699 3.743047 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336599 0.000000 38 H 4.726905 2.457404 0.000000 39 H 6.291844 4.957326 4.303442 0.000000 40 H 4.747466 4.298084 4.956549 2.472128 0.000000 41 H 8.219348 8.790194 10.065179 7.333053 5.455588 42 H 11.095109 12.212103 13.878818 11.571711 9.507926 43 H 9.719351 11.123950 13.085618 11.529319 9.238723 44 H 5.985851 7.000231 8.945428 8.242372 6.075940 45 H 4.836263 5.447284 7.241140 6.598913 4.561249 46 H 5.816749 6.899183 8.475793 6.380808 4.040717 47 H 5.393061 7.007450 8.908429 7.556005 5.157809 48 H 6.714318 8.125862 9.936814 8.085819 5.700256 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475555 5.984476 4.538683 0.000000 45 H 4.538519 7.176784 6.087471 1.771965 0.000000 46 H 3.518042 6.436035 6.082756 4.762083 4.411236 47 H 4.911893 6.909443 6.005989 4.907006 4.852962 48 H 3.563890 5.172201 4.573853 4.424167 4.756210 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319169 0.0729735 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4782634125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4358072767 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000047 0.000005 -0.000005 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3003 2532. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3658 3481. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000113 0.000001845 0.000001222 2 9 0.000000475 0.000001824 0.000001254 3 9 -0.000001583 -0.000000499 -0.000000669 4 8 -0.000000409 -0.000000251 -0.000000407 5 7 0.000001647 -0.000000474 0.000000112 6 7 0.000001620 -0.000001281 -0.000000366 7 7 0.000002169 -0.000001434 -0.000000390 8 7 -0.000000284 0.000000408 0.000000151 9 7 -0.000000146 -0.000003046 -0.000001927 10 6 0.000001956 -0.000001653 -0.000000639 11 6 0.000001760 -0.000000465 0.000000016 12 6 0.000001158 0.000000384 0.000000408 13 6 -0.000000114 0.000000325 0.000000344 14 6 -0.000000524 0.000001295 0.000000677 15 6 -0.000001767 0.000001272 0.000000413 16 6 -0.000000343 0.000001179 0.000000703 17 6 0.000000212 0.000001218 0.000000782 18 6 0.000000007 0.000000475 0.000000314 19 6 0.000000031 -0.000002597 -0.000001626 20 6 -0.000000074 -0.000000302 -0.000000200 21 6 0.000000480 -0.000000448 -0.000000132 22 6 0.000000346 -0.000001012 -0.000000584 23 6 -0.000000063 -0.000001748 -0.000001092 24 6 -0.000000637 -0.000001717 -0.000001342 25 6 -0.000000536 -0.000000972 -0.000000715 26 6 -0.000000281 0.000000501 0.000000126 27 6 -0.000000856 -0.000000019 -0.000000252 28 6 -0.000001055 0.000000010 -0.000000135 29 6 -0.000000757 0.000000728 0.000000287 30 6 -0.000000328 0.000001358 0.000000743 31 6 -0.000000275 0.000001288 0.000000860 32 1 0.000002251 -0.000002443 -0.000001001 33 1 0.000001736 0.000000024 0.000000401 34 1 -0.000000476 -0.000000435 -0.000000196 35 1 -0.000000229 0.000001840 0.000001068 36 1 0.000000393 0.000001452 0.000000985 37 1 0.000000950 0.000000130 0.000000318 38 1 0.000000879 -0.000001111 -0.000000490 39 1 -0.000000988 -0.000002240 -0.000001642 40 1 -0.000000972 -0.000000977 -0.000000822 41 1 -0.000001112 -0.000000562 -0.000000631 42 1 -0.000000963 0.000000846 0.000000275 43 1 -0.000000088 0.000001931 0.000001184 44 1 0.000001357 0.000000901 0.000000891 45 1 0.000001217 0.000000197 0.000000417 46 1 -0.000001999 0.000000795 0.000000064 47 1 -0.000001988 0.000001939 0.000000751 48 1 -0.000001911 0.000001519 0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003046 RMS 0.000001078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000167 RMS 0.000000045 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 DE= -1.18D-10 DEPred=-2.26D-10 R= 5.23D-01 Trust test= 5.23D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00098 0.00248 0.00368 0.00479 0.00656 Eigenvalues --- 0.00884 0.01011 0.01208 0.01498 0.01594 Eigenvalues --- 0.01677 0.01850 0.01909 0.01990 0.02042 Eigenvalues --- 0.02100 0.02119 0.02128 0.02153 0.02159 Eigenvalues --- 0.02194 0.02226 0.02238 0.02245 0.02281 Eigenvalues --- 0.02325 0.02370 0.02446 0.02598 0.02697 Eigenvalues --- 0.02760 0.03230 0.03857 0.04274 0.04660 Eigenvalues --- 0.04929 0.05139 0.05452 0.05520 0.05547 Eigenvalues --- 0.05665 0.06059 0.06595 0.07238 0.07351 Eigenvalues --- 0.08227 0.08807 0.09223 0.10117 0.12435 Eigenvalues --- 0.13422 0.13701 0.14320 0.14589 0.15119 Eigenvalues --- 0.15497 0.15668 0.15830 0.15912 0.15921 Eigenvalues --- 0.15982 0.16012 0.16027 0.16552 0.17131 Eigenvalues --- 0.18410 0.18725 0.19563 0.20236 0.20793 Eigenvalues --- 0.21545 0.21972 0.22087 0.22516 0.22976 Eigenvalues --- 0.23187 0.23676 0.24018 0.24762 0.25029 Eigenvalues --- 0.25076 0.25720 0.25944 0.26843 0.28154 Eigenvalues --- 0.28706 0.29533 0.29638 0.31649 0.31923 Eigenvalues --- 0.32785 0.33418 0.33821 0.34095 0.34235 Eigenvalues --- 0.34435 0.34663 0.34745 0.35237 0.35305 Eigenvalues --- 0.35399 0.35479 0.35554 0.35565 0.35632 Eigenvalues --- 0.35796 0.36024 0.36225 0.36375 0.36700 Eigenvalues --- 0.37523 0.38996 0.40183 0.41343 0.41485 Eigenvalues --- 0.42545 0.42817 0.43523 0.44903 0.45587 Eigenvalues --- 0.46376 0.46527 0.47458 0.47958 0.48055 Eigenvalues --- 0.48348 0.48869 0.49551 0.50128 0.51594 Eigenvalues --- 0.52818 0.53556 0.54625 0.54922 0.59837 Eigenvalues --- 0.63277 0.68515 1.26065 En-DIIS/RFO-DIIS IScMMF= 0 using points: 89 88 87 86 85 RFO step: Lambda=-1.40689025D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.74712 0.04398 0.12095 0.00950 0.07845 Iteration 1 RMS(Cart)= 0.00001084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 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0.00000 0.01591 D89 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13508 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10964 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02718 0.00000 0.00000 0.00000 0.00000 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02217 0.00000 0.00000 0.00000 0.00000 -0.02217 D106 3.10870 0.00000 0.00000 0.00000 0.00000 3.10870 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 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 0.000011 0.000004 NO Predicted change in Energy=-4.915237D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927639 6.677166 2 9 0 -2.007180 10.812283 2.835667 3 9 0 2.411868 9.469687 -0.000247 4 8 0 1.072980 8.393450 4.471030 5 7 0 1.117285 11.169564 5.084514 6 7 0 2.151593 10.906409 5.915065 7 7 0 2.699951 12.550484 4.462601 8 7 0 -0.511363 7.358183 6.486194 9 7 0 3.789776 4.281989 11.978681 10 6 0 3.071504 11.759042 5.503584 11 6 0 1.464390 12.145042 4.227305 12 6 0 -0.104906 10.396109 5.145254 13 6 0 -0.064509 9.169012 4.193344 14 6 0 -1.365192 8.319384 4.372094 15 6 0 -1.373695 7.104172 3.433479 16 6 0 -1.499355 7.859261 5.800296 17 6 0 -2.209252 7.235660 8.040491 18 6 0 -0.890928 7.007125 7.765301 19 6 0 2.997863 4.744349 11.268497 20 6 0 0.109710 6.429039 8.681390 21 6 0 -0.108369 6.398552 10.064212 22 6 0 0.832849 5.843729 10.916369 23 6 0 2.017536 5.316273 10.389658 24 6 0 2.251304 5.349004 9.010574 25 6 0 1.300628 5.902656 8.167355 26 6 0 0.062360 9.652418 2.751275 27 6 0 1.187884 9.325571 1.997023 28 6 0 1.313116 9.799842 0.701467 29 6 0 0.352744 10.600411 0.105763 30 6 0 -0.775795 10.932648 0.846853 31 6 0 -0.899413 10.457760 2.141267 32 1 0 4.042488 11.816330 5.974870 33 1 0 0.795132 12.524393 3.468610 34 1 0 0.904881 7.946715 5.320351 35 1 0 -2.219820 8.956942 4.135775 36 1 0 -2.757762 7.022039 8.945711 37 1 0 -1.011542 6.825700 10.485811 38 1 0 0.658273 5.825598 11.985926 39 1 0 3.170031 4.940508 8.605498 40 1 0 1.475453 5.924320 7.098202 41 1 0 1.961243 8.705598 2.430016 42 1 0 0.485226 10.953989 -0.909456 43 1 0 -1.559162 11.555904 0.432587 44 1 0 -0.946188 11.045182 4.900593 45 1 0 -0.210387 10.061387 6.177544 46 1 0 -0.494466 6.482332 3.614600 47 1 0 -2.270255 6.502745 3.599894 48 1 0 -1.364995 7.426578 2.389905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904072 0.000000 3 F 8.727958 5.419683 0.000000 4 O 4.649234 4.244119 4.789909 0.000000 5 N 5.471766 3.866166 5.515462 2.843437 0.000000 6 N 5.993301 5.175610 6.092851 3.092508 1.352353 7 N 7.660517 5.274973 5.430591 4.464083 2.190559 8 N 2.553187 5.243531 7.421432 2.764563 4.375366 9 N 9.348876 12.642947 13.126521 8.980529 10.104971 10 C 7.268694 5.814393 5.997368 4.048145 2.083765 11 C 6.607248 3.970478 5.091899 3.779820 1.344189 12 C 4.096413 3.020933 5.802464 2.419222 1.447643 13 C 4.035572 2.884024 4.879452 1.404452 2.488580 14 C 2.848904 2.997882 5.891243 2.441301 3.846265 15 C 3.717717 3.809038 5.631752 2.953805 5.045623 16 C 1.733276 4.215121 7.178959 2.944353 4.279867 17 C 1.718019 6.318485 9.539345 4.985436 5.939634 18 C 2.539618 6.326652 8.790700 4.078118 5.342793 19 C 8.191634 11.531821 12.233430 7.951520 9.113815 20 C 3.986087 7.607004 9.482420 4.744884 6.035338 21 C 4.704327 8.679767 10.820204 6.054658 7.004440 22 C 6.078639 9.902021 11.610917 6.935498 7.902908 23 C 6.760641 10.171884 11.196270 6.737311 7.950850 24 C 6.292519 9.279632 9.909627 5.591472 7.111883 25 C 4.975498 7.966989 8.981553 4.463037 6.105559 26 C 5.265177 2.373901 3.622769 2.358794 2.976340 27 C 6.429377 3.622440 2.346912 2.646273 3.596928 28 C 7.599729 4.074827 1.344865 4.030535 4.596258 29 C 7.843493 3.614763 2.351546 4.944186 5.069163 30 C 6.923740 2.342259 3.608190 4.795848 4.647327 31 C 5.599872 1.354631 4.065336 3.685038 3.638191 32 H 8.069188 6.889208 6.623268 4.774476 3.125357 33 H 6.765659 3.344382 4.896738 4.259898 2.133187 34 H 4.127226 4.781760 5.735784 0.974256 3.238439 35 H 2.848821 2.275475 6.230741 3.357447 4.114860 36 H 2.453914 7.229243 10.618202 6.047984 6.864896 37 H 4.432360 8.683825 11.343183 6.555963 7.250866 38 H 6.777356 10.756343 12.650013 7.952327 8.740605 39 H 7.114992 9.724824 9.754339 5.780507 7.443940 40 H 4.914949 7.361394 7.989649 3.627757 5.629904 41 H 6.571683 4.511214 2.587097 2.247708 3.718838 42 H 8.877667 4.500902 2.596491 5.987608 6.031057 43 H 7.363062 2.555091 4.506521 5.765267 5.380804 44 H 4.130897 2.333209 6.146296 3.360542 2.075383 45 H 3.541873 3.867874 6.737317 2.709471 2.045846 46 H 4.208371 4.652258 5.517081 2.615862 5.169964 47 H 3.467295 4.384674 6.609542 3.938383 5.954723 48 H 4.613214 3.474781 4.914450 3.348081 5.237612 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472967 6.431754 0.000000 9 N 9.128747 11.227073 7.624315 0.000000 10 C 1.320052 1.359440 5.759343 9.917112 0.000000 11 C 2.203405 1.321498 5.649796 11.283565 2.088229 12 C 2.438196 3.602022 3.345493 9.962265 3.474992 13 C 3.300603 4.375967 2.955663 9.967445 4.273121 14 C 4.630468 5.868201 2.474339 10.036653 5.726761 15 C 5.748298 6.878662 3.182327 10.375288 6.761135 16 C 4.756859 6.436705 1.302944 8.885056 6.015737 17 C 6.083486 8.071488 2.305141 7.760273 7.401572 18 C 5.280599 7.384515 1.379647 6.862064 6.587637 19 C 8.206485 10.360730 6.482069 1.159855 9.079955 20 C 5.645235 7.872713 2.463316 5.387470 6.876017 21 C 6.530209 8.781285 3.726327 4.831207 7.723068 22 C 7.237601 9.493037 4.871029 3.508697 8.324708 23 C 7.161674 9.377073 5.079543 2.595298 8.154375 24 C 6.362144 8.529165 4.247543 3.509284 7.352571 25 C 5.552882 7.738018 2.868479 4.832041 6.673001 26 C 3.993363 4.276015 4.420666 11.308410 4.589991 27 C 4.333455 4.331915 5.187553 11.482205 4.665380 28 C 5.395288 4.861633 6.538616 12.796722 5.476378 29 C 6.089128 5.319229 7.208927 13.881708 6.153905 30 C 5.852953 5.269899 6.681983 13.747483 6.096703 31 C 4.873548 4.766918 5.351294 12.526106 5.363459 32 H 2.099290 2.151360 6.393285 9.637214 1.080834 33 H 3.231563 2.148728 6.123926 12.219918 3.147817 34 H 3.266154 5.015246 1.926476 8.129341 4.388812 35 H 5.106422 6.101189 3.316523 10.930763 6.141725 36 H 6.955208 8.969315 3.347913 7.718615 8.262432 37 H 6.895602 9.100955 4.065790 5.634871 8.113674 38 H 8.056054 10.295289 5.827857 3.491287 9.113189 39 H 6.623264 8.677344 4.887665 3.492290 7.491595 40 H 5.165094 7.235457 2.525462 5.645565 6.255731 41 H 4.126181 4.411376 4.937803 10.681238 4.472474 42 H 7.025178 6.026010 8.283638 14.884210 6.961611 43 H 6.652000 5.947289 7.440760 14.657191 6.870178 44 H 3.262615 3.968891 4.036975 10.875176 4.124929 45 H 2.522283 4.196034 2.737364 9.113502 3.755938 46 H 5.645018 6.909839 3.002241 9.651637 6.642897 47 H 6.656201 7.875428 3.486574 10.576379 7.732211 48 H 6.074732 6.861069 4.184848 11.331581 6.938860 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345958 1.553555 0.000000 14 C 4.760583 2.549291 1.563840 0.000000 15 C 5.839114 3.921332 2.560259 1.535516 0.000000 16 C 5.442978 2.968025 2.521216 1.506478 2.487523 17 C 7.220669 4.774841 4.810230 3.917146 4.684015 18 C 6.668068 4.355192 4.256242 3.668897 4.359720 19 C 10.329578 8.891776 8.888957 8.909405 9.277218 20 C 7.372022 5.318643 5.261212 4.931407 5.495167 21 C 8.340576 6.338504 6.491877 6.137541 6.787162 22 C 9.211350 7.410082 7.553928 7.334016 7.902606 23 C 9.214805 7.603503 7.587675 7.528120 7.942634 24 C 8.347756 6.779801 6.569715 6.589211 6.879332 25 C 7.383643 5.594617 5.322165 5.229835 5.568233 26 C 3.218310 2.512407 1.526217 2.538097 3.003534 27 C 3.605555 3.567732 2.533145 3.629265 3.682351 28 C 4.237261 4.702506 3.806442 4.778974 4.685028 29 C 4.539686 5.064351 4.351014 5.133806 5.126205 30 C 4.232704 4.383402 3.849071 4.427625 4.658900 31 C 3.575757 3.107890 2.562997 3.125090 3.625094 32 H 3.131873 4.461633 5.200918 6.636303 7.615651 33 H 1.080477 2.854959 3.538757 4.813042 5.838137 34 H 4.374213 2.655157 1.924544 2.488233 3.076048 35 H 4.872962 2.750111 2.166484 1.092115 2.154508 36 H 8.144635 5.732842 5.869250 4.953820 5.683932 37 H 8.578725 6.487785 6.781085 6.303467 7.067112 38 H 10.038994 8.262374 8.510298 8.263403 8.883017 39 H 8.601342 7.243072 6.914448 7.064472 7.216416 40 H 6.851245 5.129176 4.619276 4.608391 4.789560 41 H 3.912401 3.807797 2.725390 3.871175 3.833186 42 H 5.363178 6.108927 5.433868 6.185463 6.094076 43 H 4.887621 5.066479 4.698355 5.102195 5.371934 44 H 2.733842 1.090371 2.190336 2.807997 4.226907 45 H 3.309068 1.090316 2.180519 2.761847 4.198606 46 H 6.023189 4.220463 2.781736 2.169497 1.092031 47 H 6.795346 4.715417 3.510909 2.171546 1.092350 48 H 5.800462 4.242392 2.824842 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734912 6.613675 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227616 0.000000 21 C 4.716937 3.034783 2.503548 3.719592 1.400245 22 C 5.972918 4.411635 3.775464 2.453552 2.420878 23 C 6.316450 5.202726 4.266778 1.435443 2.792173 24 C 5.538476 4.939341 3.764796 2.453808 2.421005 25 C 4.155860 3.756628 2.486849 3.720130 1.399856 26 C 3.866639 6.243136 5.748633 10.259112 6.749716 27 C 4.882234 7.240978 6.555126 10.498754 7.364313 28 C 6.137908 8.534834 7.909161 11.834632 8.745837 29 C 6.585734 8.991401 8.551430 12.880091 9.539433 30 C 5.874168 8.214070 7.955370 12.694338 9.080010 31 C 4.527761 6.848244 6.598235 11.451557 7.747394 32 H 6.811821 8.020822 7.118475 8.895316 7.198256 33 H 5.697797 7.609146 7.193371 11.234738 8.049609 34 H 2.453232 4.195543 3.175774 7.072211 3.772561 35 H 2.120048 4.267286 4.329110 9.790091 5.699089 36 H 3.489722 1.079778 2.208769 6.611386 2.940052 37 H 4.822889 2.753573 2.729219 4.584751 2.161129 38 H 6.859531 5.077148 4.648625 2.675347 3.403678 39 H 6.179923 5.875682 4.633382 2.675759 3.403976 40 H 3.778630 4.023005 2.686494 4.593628 2.150926 41 H 4.904164 7.143611 6.283706 9.740885 6.905836 42 H 7.650927 10.059211 9.629275 13.898760 10.611339 43 H 6.517749 8.773103 8.654861 13.586048 9.854574 44 H 3.356420 5.095758 4.951314 9.788066 6.059548 45 H 2.579363 3.930746 3.508935 8.030041 4.423308 46 H 2.771823 4.805882 4.202488 8.590640 5.102963 47 H 2.697442 4.501087 4.416735 9.468500 5.611707 48 H 3.440354 5.716497 5.412537 10.249795 6.538549 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789221 2.426689 1.399139 0.000000 25 C 2.414384 2.789152 2.407578 1.386122 0.000000 26 C 8.005988 9.042595 8.998319 7.905041 6.702831 27 C 8.679127 9.581440 9.338046 8.132272 7.057057 28 C 10.062326 10.964749 10.698581 9.472667 8.421859 29 C 10.818455 11.820564 11.681273 10.510827 9.378521 30 C 10.293843 11.396490 11.419785 10.343441 9.121519 31 C 8.937336 10.064414 10.147877 9.122159 7.867838 32 H 7.956422 8.390003 8.114278 7.365470 6.877232 33 H 9.046779 10.005089 10.067381 9.182593 8.135178 34 H 5.091925 5.978558 5.818513 4.709427 3.527070 35 H 6.793375 8.061472 8.385743 7.534708 6.162455 36 H 2.942629 4.261970 5.272389 5.281476 4.281283 37 H 1.084400 2.133407 3.385694 3.873385 3.401967 38 H 2.146859 1.083862 2.157564 3.408461 3.872989 39 H 3.873195 3.408571 2.157005 1.083981 2.147642 40 H 3.395674 3.872704 3.390760 2.142452 1.083569 41 H 8.239339 9.026725 8.651392 7.392876 6.419498 42 H 11.896460 12.887426 12.720133 11.530043 10.419661 43 H 11.021401 12.176221 12.282875 11.252872 9.998212 44 H 6.996862 8.149211 8.469586 7.717664 6.493496 45 H 5.341625 6.429109 6.724704 6.024329 4.851552 46 H 6.461702 7.448854 7.319239 6.159564 4.928080 47 H 6.817038 7.974607 8.117496 7.145003 5.828637 48 H 7.844166 8.946313 8.938174 7.824781 6.542692 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428897 1.384951 0.000000 30 C 2.443014 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384308 32 H 5.560170 5.493260 6.270923 7.038401 7.091778 33 H 3.049551 3.542920 3.917725 3.899507 3.446023 34 H 3.196782 3.609133 4.993478 5.876979 5.634949 35 H 2.758419 4.040123 4.998659 5.055698 4.099468 36 H 7.296781 8.316167 9.604988 10.031185 9.209374 37 H 8.304615 9.118461 10.487275 11.129021 10.480081 38 H 10.013913 10.597570 11.981756 12.807438 12.337645 39 H 8.132136 8.174939 9.462292 10.593258 10.567491 40 H 5.898417 6.137852 7.480926 8.486490 8.320507 41 H 2.146027 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162233 43 H 3.410119 3.868864 3.377282 2.162213 1.083387 44 H 2.752549 3.992748 4.928284 4.987528 4.058880 45 H 3.461353 4.469154 5.690070 6.121617 5.430935 46 H 3.332391 3.678432 4.770699 5.476155 5.248322 47 H 4.010198 4.743023 5.666770 5.989988 5.425560 48 H 2.668763 3.205889 3.956702 4.270966 3.875654 31 32 33 34 35 31 C 0.000000 32 H 6.400361 0.000000 33 H 2.984007 4.162694 0.000000 34 H 4.434794 5.024628 4.939243 0.000000 35 H 2.823826 7.125649 4.718236 3.491065 0.000000 36 H 7.845896 8.834847 8.538008 5.235763 5.212361 37 H 9.101419 8.414166 9.218474 5.622395 6.806252 38 H 10.990934 9.136442 10.836847 6.999275 8.928248 39 H 9.422671 7.413387 9.462720 4.996036 8.072215 40 H 7.124835 6.524364 7.562919 2.752525 5.623861 41 H 3.367017 5.155019 4.125735 3.169518 4.522619 42 H 3.386795 7.796903 4.661510 6.930390 6.062989 43 H 2.135598 7.884365 3.962084 6.556523 4.572163 44 H 2.821547 5.160972 2.696448 3.633613 2.562778 45 H 4.113806 4.605199 3.796813 2.539772 3.070250 46 H 4.258957 7.389612 6.179876 2.648052 3.061398 47 H 4.432713 8.586351 6.758260 3.889282 2.512528 48 H 3.076792 7.833440 5.640698 3.743046 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336609 0.000000 38 H 4.726910 2.457404 0.000000 39 H 6.291839 4.957325 4.303441 0.000000 40 H 4.747461 4.298084 4.956549 2.472129 0.000000 41 H 8.219347 8.790182 10.065166 7.333052 5.455590 42 H 11.095112 12.212092 13.878805 11.571711 9.507929 43 H 9.719355 11.123939 13.085606 11.529319 9.238726 44 H 5.985855 7.000211 8.945407 8.242367 6.075941 45 H 4.836269 5.447263 7.241118 6.598908 4.561249 46 H 5.816746 6.899189 8.475802 6.380818 4.040724 47 H 5.393059 7.007460 8.908442 7.556015 5.157816 48 H 6.714316 8.125864 9.936820 8.085828 5.700263 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475551 5.984474 4.538684 0.000000 45 H 4.538514 7.176781 6.087471 1.771965 0.000000 46 H 3.518048 6.436038 6.082755 4.762082 4.411237 47 H 4.911900 6.909450 6.005989 4.907006 4.852965 48 H 3.563897 5.172208 4.573852 4.424166 4.756211 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319168 0.0729737 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4790680757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4366119186 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000027 -0.000002 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3640. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3640. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2802 2683. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001994 0.000001293 2 9 0.000000408 0.000001817 0.000001203 3 9 -0.000001397 -0.000000583 -0.000000804 4 8 -0.000000156 -0.000000290 -0.000000168 5 7 0.000001322 -0.000000096 0.000000040 6 7 0.000001989 -0.000001277 0.000000016 7 7 0.000002216 -0.000001419 -0.000000449 8 7 -0.000000349 0.000000378 -0.000000163 9 7 0.000000148 -0.000003125 -0.000001780 10 6 0.000001994 -0.000001705 -0.000000599 11 6 0.000001778 -0.000000536 -0.000000102 12 6 0.000001192 0.000000139 0.000000168 13 6 -0.000000349 0.000000327 0.000000128 14 6 -0.000000730 0.000001265 0.000000674 15 6 -0.000001777 0.000001257 0.000000448 16 6 -0.000000116 0.000001120 0.000000723 17 6 0.000000235 0.000001268 0.000000695 18 6 -0.000000165 0.000000381 0.000000712 19 6 -0.000000522 -0.000002467 -0.000001972 20 6 -0.000000125 -0.000000325 -0.000000231 21 6 0.000000440 -0.000000278 -0.000000029 22 6 0.000000452 -0.000001221 -0.000000517 23 6 0.000000032 -0.000001744 -0.000001018 24 6 -0.000000456 -0.000001588 -0.000001306 25 6 -0.000000438 -0.000001213 -0.000000743 26 6 -0.000000533 0.000000778 0.000000355 27 6 -0.000000782 -0.000000046 -0.000000185 28 6 -0.000001246 0.000000101 -0.000000159 29 6 -0.000000954 0.000000768 0.000000329 30 6 -0.000000261 0.000001396 0.000000685 31 6 0.000000101 0.000001205 0.000000845 32 1 0.000002258 -0.000002417 -0.000000949 33 1 0.000001681 0.000000051 0.000000364 34 1 -0.000000325 -0.000000350 -0.000000277 35 1 -0.000000247 0.000001694 0.000001140 36 1 0.000000431 0.000001472 0.000001042 37 1 0.000000858 0.000000087 0.000000294 38 1 0.000000777 -0.000001149 -0.000000528 39 1 -0.000001017 -0.000002186 -0.000001689 40 1 -0.000000914 -0.000000898 -0.000000836 41 1 -0.000001089 -0.000000615 -0.000000650 42 1 -0.000001026 0.000000791 0.000000264 43 1 -0.000000066 0.000001897 0.000001168 44 1 0.000001425 0.000000929 0.000000853 45 1 0.000001213 0.000000136 0.000000442 46 1 -0.000002053 0.000000815 0.000000045 47 1 -0.000001950 0.000001978 0.000000747 48 1 -0.000001923 0.000001486 0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003125 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000420 RMS 0.000000109 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 DE= 6.37D-12 DEPred=-4.92D-12 R=-1.30D+00 Trust test=-1.30D+00 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00079 0.00264 0.00387 0.00617 0.00676 Eigenvalues --- 0.00737 0.01064 0.01278 0.01600 0.01636 Eigenvalues --- 0.01814 0.01876 0.01952 0.02007 0.02059 Eigenvalues --- 0.02100 0.02119 0.02146 0.02159 0.02169 Eigenvalues --- 0.02197 0.02217 0.02240 0.02254 0.02300 Eigenvalues --- 0.02319 0.02355 0.02494 0.02524 0.02760 Eigenvalues --- 0.02910 0.03466 0.03998 0.04225 0.04684 Eigenvalues --- 0.04768 0.04906 0.05281 0.05454 0.05563 Eigenvalues --- 0.05701 0.05889 0.06384 0.06803 0.07433 Eigenvalues --- 0.08262 0.08638 0.09188 0.09467 0.12104 Eigenvalues --- 0.13375 0.13662 0.14222 0.14581 0.15092 Eigenvalues --- 0.15474 0.15766 0.15897 0.15912 0.15932 Eigenvalues --- 0.15987 0.16012 0.16034 0.16745 0.17870 Eigenvalues --- 0.18201 0.19356 0.19674 0.20220 0.20925 Eigenvalues --- 0.21761 0.22154 0.22651 0.22837 0.23070 Eigenvalues --- 0.23704 0.23971 0.24183 0.24811 0.25087 Eigenvalues --- 0.25170 0.25668 0.26296 0.26929 0.28103 Eigenvalues --- 0.28579 0.29144 0.29891 0.31154 0.31542 Eigenvalues --- 0.32687 0.33205 0.33756 0.34141 0.34348 Eigenvalues --- 0.34558 0.34681 0.34870 0.35313 0.35327 Eigenvalues --- 0.35459 0.35527 0.35531 0.35593 0.35607 Eigenvalues --- 0.35852 0.35935 0.36007 0.36363 0.37164 Eigenvalues --- 0.37556 0.39126 0.40596 0.40849 0.41933 Eigenvalues --- 0.42813 0.43717 0.44136 0.44865 0.45255 Eigenvalues --- 0.46240 0.46833 0.47032 0.47655 0.47994 Eigenvalues --- 0.48271 0.49057 0.49683 0.50283 0.51178 Eigenvalues --- 0.51639 0.53738 0.54577 0.55337 0.60681 Eigenvalues --- 0.62781 0.65060 1.27846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 90 89 88 87 86 RFO step: Lambda=-7.34511806D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.24110 0.80744 -0.00235 -0.00997 -0.03622 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 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54142 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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0.00000 0.00001 -0.00001 0.00000 2.04341 D51 -1.06627 0.00000 0.00000 -0.00001 0.00000 -1.06627 D52 -2.13107 0.00000 0.00001 -0.00001 0.00000 -2.13107 D53 1.04244 0.00000 0.00000 -0.00001 0.00000 1.04243 D54 1.00701 0.00000 0.00000 0.00000 0.00000 1.00700 D55 3.10349 0.00000 0.00000 0.00000 0.00000 3.10348 D56 -1.08917 0.00000 0.00000 0.00000 0.00000 -1.08917 D57 -1.13158 0.00000 0.00000 -0.00001 0.00000 -1.13158 D58 0.96490 0.00000 0.00000 -0.00001 -0.00001 0.96490 D59 3.05543 0.00000 0.00000 -0.00001 -0.00001 3.05542 D60 3.08497 0.00000 0.00000 -0.00001 0.00000 3.08496 D61 -1.10174 0.00000 0.00000 -0.00001 0.00000 -1.10174 D62 0.98879 0.00000 0.00000 -0.00001 0.00000 0.98879 D63 2.36966 0.00000 -0.00001 0.00002 0.00001 2.36967 D64 -0.78750 0.00000 -0.00001 0.00002 0.00001 -0.78749 D65 -1.76460 0.00000 -0.00001 0.00002 0.00002 -1.76459 D66 1.36142 0.00000 -0.00001 0.00002 0.00001 1.36144 D67 0.30963 0.00000 -0.00001 0.00002 0.00001 0.30964 D68 -2.84753 0.00000 -0.00001 0.00002 0.00001 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0.00000 -3.11601 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14072 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13509 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10964 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02718 0.00000 0.00000 0.00000 0.00000 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02217 0.00000 0.00000 0.00000 0.00000 -0.02217 D106 3.10870 0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00084 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.763925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927624 6.677165 2 9 0 -2.007187 10.812281 2.835656 3 9 0 2.411867 9.469675 -0.000244 4 8 0 1.072970 8.393453 4.471032 5 7 0 1.117285 11.169558 5.084526 6 7 0 2.151575 10.906403 5.915099 7 7 0 2.699985 12.550440 4.462615 8 7 0 -0.511366 7.358193 6.486195 9 7 0 3.789794 4.282006 11.978664 10 6 0 3.071508 11.759013 5.503620 11 6 0 1.464422 12.145014 4.227305 12 6 0 -0.104912 10.396115 5.145252 13 6 0 -0.064516 9.169016 4.193344 14 6 0 -1.365201 8.319390 4.372095 15 6 0 -1.373712 7.104181 3.433477 16 6 0 -1.499362 7.859263 5.800297 17 6 0 -2.209257 7.235650 8.040490 18 6 0 -0.890931 7.007127 7.765300 19 6 0 2.997879 4.744370 11.268485 20 6 0 0.109711 6.429047 8.681387 21 6 0 -0.108374 6.398538 10.064208 22 6 0 0.832848 5.843719 10.916362 23 6 0 2.017547 5.316290 10.389649 24 6 0 2.251321 5.349043 9.010568 25 6 0 1.300641 5.902691 8.167351 26 6 0 0.062355 9.652418 2.751274 27 6 0 1.187880 9.325568 1.997025 28 6 0 1.313116 9.799835 0.701467 29 6 0 0.352746 10.600404 0.105760 30 6 0 -0.775796 10.932643 0.846845 31 6 0 -0.899418 10.457757 2.141261 32 1 0 4.042484 11.816295 5.974923 33 1 0 0.795182 12.524363 3.468594 34 1 0 0.904873 7.946725 5.320356 35 1 0 -2.219828 8.956951 4.135782 36 1 0 -2.757766 7.022020 8.945708 37 1 0 -1.011556 6.825666 10.485808 38 1 0 0.658267 5.825570 11.985918 39 1 0 3.170058 4.940569 8.605490 40 1 0 1.475472 5.924373 7.098200 41 1 0 1.961238 8.705597 2.430021 42 1 0 0.485231 10.953981 -0.909459 43 1 0 -1.559161 11.555898 0.432575 44 1 0 -0.946187 11.045194 4.900582 45 1 0 -0.210409 10.061394 6.177541 46 1 0 -0.494483 6.482341 3.614589 47 1 0 -2.270271 6.502754 3.599896 48 1 0 -1.365020 7.426591 2.389903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904089 0.000000 3 F 8.727961 5.419683 0.000000 4 O 4.649234 4.244120 4.789907 0.000000 5 N 5.471774 3.866185 5.515471 2.843430 0.000000 6 N 5.993293 5.175629 6.092883 3.092513 1.352353 7 N 7.660528 5.275003 5.430584 4.464056 2.190559 8 N 2.553187 5.243533 7.421425 2.764555 4.375350 9 N 9.348874 12.642946 13.126494 8.980516 10.104940 10 C 7.268692 5.814419 5.997392 4.048133 2.083767 11 C 6.607267 3.970508 5.091881 3.779794 1.344190 12 C 4.096427 3.020940 5.802465 2.419222 1.447643 13 C 4.035578 2.884026 4.879452 1.404451 2.488579 14 C 2.848904 2.997882 5.891244 2.441301 3.846264 15 C 3.717710 3.809027 5.631750 2.953810 5.045623 16 C 1.733277 4.215128 7.178957 2.944350 4.279862 17 C 1.718019 6.318498 9.539343 4.985434 5.939633 18 C 2.539617 6.326659 8.790694 4.078113 5.342781 19 C 8.191633 11.531819 12.233405 7.951506 9.113783 20 C 3.986086 7.607008 9.482408 4.744876 6.035318 21 C 4.704327 8.679780 10.820198 6.054657 7.004435 22 C 6.078639 9.902031 11.610906 6.935494 7.902897 23 C 6.760640 10.171883 11.196249 6.737298 7.950821 24 C 6.292517 9.279622 9.909597 5.591451 7.111837 25 C 4.975496 7.966980 8.981526 4.463015 6.105515 26 C 5.265185 2.373901 3.622769 2.358793 2.976349 27 C 6.429381 3.622440 2.346912 2.646272 3.596935 28 C 7.599735 4.074827 1.344864 4.030534 4.596269 29 C 7.843502 3.614763 2.351545 4.944184 5.069178 30 C 6.923753 2.342259 3.608190 4.795847 4.647345 31 C 5.599884 1.354631 4.065336 3.685038 3.638208 32 H 8.069178 6.889235 6.623304 4.774468 3.125359 33 H 6.765690 3.344414 4.896695 4.259868 2.133187 34 H 4.127225 4.781762 5.735782 0.974256 3.238424 35 H 2.848823 2.275476 6.230746 3.357446 4.114859 36 H 2.453914 7.229259 10.618201 6.047983 6.864898 37 H 4.432361 8.683847 11.343187 6.555969 7.250876 38 H 6.777356 10.756357 12.650008 7.952327 8.740602 39 H 7.114989 9.724806 9.754298 5.780478 7.443881 40 H 4.914946 7.361375 7.989612 3.627723 5.629844 41 H 6.571684 4.511215 2.587097 2.247705 3.718838 42 H 8.877677 4.500902 2.596490 5.987606 6.031071 43 H 7.363077 2.555091 4.506520 5.765267 5.380824 44 H 4.130926 2.333214 6.146290 3.360541 2.075384 45 H 3.541877 3.867873 6.737321 2.709476 2.045845 46 H 4.208366 4.652246 5.517070 2.615866 5.169963 47 H 3.467281 4.384667 6.609543 3.938386 5.954723 48 H 4.613206 3.474762 4.914456 3.348091 5.237617 6 7 8 9 10 6 N 0.000000 7 N 2.261266 0.000000 8 N 4.472941 6.431725 0.000000 9 N 9.128702 11.227006 7.624311 0.000000 10 C 1.320052 1.359440 5.759311 9.917044 0.000000 11 C 2.203404 1.321498 5.649777 11.283519 2.088229 12 C 2.438195 3.602022 3.345490 9.962258 3.474991 13 C 3.300608 4.375958 2.955659 9.967436 4.273120 14 C 4.630465 5.868195 2.474338 10.036649 5.726756 15 C 5.748303 6.878653 3.182334 10.375292 6.761133 16 C 4.756846 6.436696 1.302943 8.885052 6.015722 17 C 6.083467 8.071483 2.305142 7.760273 7.401554 18 C 5.280571 7.384492 1.379647 6.862063 6.587605 19 C 8.206438 10.360663 6.482066 1.159855 9.079885 20 C 5.645199 7.872675 2.463314 5.387470 6.875971 21 C 6.530185 8.781265 3.726327 4.831207 7.723037 22 C 7.237571 9.493006 4.871029 3.508698 8.324667 23 C 7.161628 9.377013 5.079540 2.595298 8.154312 24 C 6.362084 8.529085 4.247538 3.509282 7.352489 25 C 5.552824 7.737945 2.868474 4.832040 6.672926 26 C 3.993383 4.276016 4.420663 11.308398 4.590005 27 C 4.333480 4.331904 5.187548 11.482186 4.665395 28 C 5.395319 4.861633 6.538610 12.796700 5.476403 29 C 6.089158 5.319245 7.208924 13.881690 6.153936 30 C 5.852981 5.269925 6.681982 13.747471 6.096735 31 C 4.873572 4.766940 5.351293 12.526097 5.363486 32 H 2.099290 2.151360 6.393248 9.637129 1.080834 33 H 3.231562 2.148729 6.123912 12.219879 3.147817 34 H 3.266141 5.015211 1.926470 8.129329 4.388785 35 H 5.106417 6.101192 3.316521 10.930758 6.141723 36 H 6.955189 8.969314 3.347914 7.718617 8.262415 37 H 6.895592 9.100957 4.065793 5.634873 8.113663 38 H 8.056033 10.295270 5.827858 3.491290 9.113159 39 H 6.623193 8.677242 4.887658 3.492288 7.491494 40 H 5.165023 7.235365 2.525454 5.645564 6.255640 41 H 4.126202 4.411350 4.937795 10.681215 4.472477 42 H 7.025209 6.026027 8.283634 14.884190 6.961644 43 H 6.652028 5.947324 7.440760 14.657182 6.870214 44 H 3.262612 3.968898 4.036980 10.875177 4.124932 45 H 2.522278 4.196036 2.737359 9.113505 3.755937 46 H 5.645024 6.909820 3.002253 9.651645 6.642891 47 H 6.656201 7.875420 3.486580 10.576382 7.732207 48 H 6.074746 6.861066 4.184855 11.331587 6.938868 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345948 1.553555 0.000000 14 C 4.760580 2.549291 1.563840 0.000000 15 C 5.839106 3.921333 2.560260 1.535516 0.000000 16 C 5.442975 2.968028 2.521216 1.506478 2.487524 17 C 7.220675 4.774851 4.810233 3.917147 4.684014 18 C 6.668056 4.355193 4.256241 3.668897 4.359724 19 C 10.329533 8.891767 8.888947 8.909401 9.277224 20 C 7.371999 5.318641 5.261208 4.931405 5.495172 21 C 8.340570 6.338514 6.491880 6.137543 6.787165 22 C 9.211335 7.410088 7.553928 7.334016 7.902609 23 C 9.214765 7.603496 7.587666 7.528117 7.942640 24 C 8.347696 6.779781 6.569698 6.589204 6.879340 25 C 7.383589 5.594597 5.322148 5.229829 5.568241 26 C 3.218305 2.512408 1.526218 2.538099 3.003532 27 C 3.605537 3.567733 2.533145 3.629267 3.682351 28 C 4.237250 4.702508 3.806443 4.778976 4.685026 29 C 4.539689 5.064353 4.351015 5.133808 5.126201 30 C 4.232721 4.383406 3.849072 4.427626 4.658893 31 C 3.575773 3.107894 2.562999 3.125091 3.625086 32 H 3.131873 4.461632 5.200919 6.636298 7.615651 33 H 1.080477 2.854960 3.538743 4.813041 5.838125 34 H 4.374184 2.655153 1.924543 2.488235 3.076060 35 H 4.872968 2.750107 2.166484 1.092116 2.154508 36 H 8.144646 5.732854 5.869254 4.953821 5.683929 37 H 8.578740 6.487807 6.781096 6.303471 7.067114 38 H 10.038991 8.262387 8.510303 8.263404 8.883019 39 H 8.601263 7.243042 6.914424 7.064463 7.216424 40 H 6.851170 5.129141 4.619248 4.608381 4.789571 41 H 3.912370 3.807796 2.725389 3.871176 3.833190 42 H 5.363182 6.108929 5.433868 6.185466 6.094072 43 H 4.887646 5.066484 4.698356 5.102198 5.371925 44 H 2.733851 1.090371 2.190336 2.808002 4.226908 45 H 3.309071 1.090316 2.180519 2.761839 4.198603 46 H 6.023171 4.220464 2.781735 2.169497 1.092030 47 H 6.795342 4.715417 3.510910 2.171546 1.092350 48 H 5.800457 4.242392 2.824846 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734909 6.613675 5.702212 0.000000 20 C 3.596570 2.537512 1.474679 4.227615 0.000000 21 C 4.716937 3.034782 2.503548 3.719592 1.400245 22 C 5.972917 4.411634 3.775463 2.453553 2.420877 23 C 6.316448 5.202726 4.266777 1.435443 2.792172 24 C 5.538471 4.939341 3.764795 2.453808 2.421004 25 C 4.155855 3.756628 2.486848 3.720129 1.399856 26 C 3.866641 6.243140 5.748633 10.259100 6.749712 27 C 4.882233 7.240978 6.555122 10.498736 7.364304 28 C 6.137908 8.534835 7.909157 11.834612 8.745828 29 C 6.585736 8.991405 8.551429 12.880074 9.539427 30 C 5.874172 8.214079 7.955372 12.694327 9.080008 31 C 4.527765 6.848252 6.598237 11.451548 7.747393 32 H 6.811802 8.020794 7.118435 8.895230 7.198200 33 H 5.697801 7.609164 7.193369 11.234700 8.049594 34 H 2.453230 4.195540 3.175769 7.072198 3.772553 35 H 2.120048 4.267286 4.329109 9.790085 5.699086 36 H 3.489723 1.079778 2.208769 6.611388 2.940053 37 H 4.822892 2.753571 2.729220 4.584752 2.161129 38 H 6.859531 5.077147 4.648624 2.675348 3.403678 39 H 6.179916 5.875682 4.633380 2.675758 3.403975 40 H 3.778622 4.023007 2.686493 4.593628 2.150926 41 H 4.904161 7.143607 6.283698 9.740862 6.905824 42 H 7.650929 10.059217 9.629274 13.898741 10.611332 43 H 6.517754 8.773114 8.654865 13.586040 9.854574 44 H 3.356433 5.095782 4.951327 9.788066 6.059556 45 H 2.579359 3.930750 3.508936 8.030041 4.423309 46 H 2.771825 4.805884 4.202496 8.590650 5.102973 47 H 2.697440 4.501081 4.416737 9.468505 5.611711 48 H 3.440355 5.716496 5.412541 10.249801 6.538555 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426689 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386121 0.000000 26 C 8.005991 9.042594 8.998309 7.905022 6.702813 27 C 8.679125 9.581435 9.338030 8.132247 7.057034 28 C 10.062324 10.964743 10.698564 9.472641 8.421835 29 C 10.818456 11.820561 11.681259 10.510803 9.378500 30 C 10.293849 11.396493 11.419776 10.343422 9.121503 31 C 8.937343 10.064417 10.147871 9.122143 7.867824 32 H 7.956378 8.389949 8.114199 7.365374 6.877147 33 H 9.046783 10.005083 10.067349 9.182540 8.135131 34 H 5.091923 5.978553 5.818502 4.709409 3.527051 35 H 6.793376 8.061471 8.385739 7.534700 6.162448 36 H 2.942627 4.261969 5.272390 5.281479 4.281286 37 H 1.084400 2.133407 3.385695 3.873385 3.401967 38 H 2.146858 1.083863 2.157564 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083982 2.147641 40 H 3.395675 3.872704 3.390760 2.142451 1.083569 41 H 8.239334 9.026715 8.651372 7.392847 6.419472 42 H 11.896462 12.887422 12.720118 11.530019 10.419641 43 H 11.021410 12.176226 12.282869 11.252856 9.998198 44 H 6.996883 8.149228 8.469588 7.717653 6.493485 45 H 5.341638 6.429120 6.724704 6.024317 4.851538 46 H 6.461709 7.448861 7.319249 6.159577 4.928094 47 H 6.817036 7.974606 8.117501 7.145013 5.828648 48 H 7.844170 8.946318 8.938180 7.824789 6.542700 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428897 1.384951 0.000000 30 C 2.443015 2.785970 2.380744 1.390395 0.000000 31 C 1.394882 2.378964 2.720510 2.394061 1.384308 32 H 5.560189 5.493283 6.270957 7.038440 7.091815 33 H 3.049533 3.542883 3.917690 3.899490 3.446028 34 H 3.196782 3.609132 4.993477 5.876978 5.634950 35 H 2.758423 4.040128 4.998666 5.055705 4.099474 36 H 7.296787 8.316168 9.604990 10.031192 9.209384 37 H 8.304627 9.118468 10.487283 11.129032 10.480097 38 H 10.013917 10.597568 11.981754 12.807441 12.337652 39 H 8.132109 8.174904 9.462256 10.593224 10.567463 40 H 5.898388 6.137819 7.480892 8.486460 8.320481 41 H 2.146027 1.081634 2.146001 3.402901 3.867497 42 H 3.908178 3.404863 2.147680 1.083161 2.162233 43 H 3.410119 3.868864 3.377282 2.162213 1.083387 44 H 2.752545 3.992743 4.928278 4.987523 4.058877 45 H 3.461354 4.469158 5.690073 6.121618 5.430935 46 H 3.332383 3.678424 4.770687 5.476141 5.248307 47 H 4.010199 4.743025 5.666771 5.989987 5.425556 48 H 2.668763 3.205896 3.956705 4.270963 3.875643 31 32 33 34 35 31 C 0.000000 32 H 6.400390 0.000000 33 H 2.984015 4.162694 0.000000 34 H 4.434794 5.024603 4.939214 0.000000 35 H 2.823830 7.125646 4.718247 3.491065 0.000000 36 H 7.845907 8.834819 8.538033 5.235760 5.212363 37 H 9.101435 8.414141 9.218500 5.622398 6.806256 38 H 10.990942 9.136398 10.836854 6.999273 8.928248 39 H 9.422646 7.413272 9.462646 4.996012 8.072205 40 H 7.124810 6.524265 7.562850 2.752493 5.623850 41 H 3.367017 5.155032 4.125688 3.169516 4.522622 42 H 3.386796 7.796945 4.661493 6.930389 6.062997 43 H 2.135598 7.884406 3.962103 6.556523 4.572170 44 H 2.821546 5.160973 2.696460 3.633613 2.562779 45 H 4.113806 4.605196 3.796818 2.539773 3.070235 46 H 4.258944 7.389608 6.179853 2.648067 3.061398 47 H 4.432709 8.586347 6.758256 3.889290 2.512529 48 H 3.076780 7.833452 5.640685 3.743061 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726907 2.457403 0.000000 39 H 6.291843 4.957326 4.303442 0.000000 40 H 4.747465 4.298084 4.956549 2.472128 0.000000 41 H 8.219343 8.790184 10.065160 7.333014 5.455553 42 H 11.095119 12.212103 13.878807 11.571676 9.507898 43 H 9.719369 11.123958 13.085617 11.529294 9.238702 44 H 5.985883 7.000245 8.945431 8.242345 6.075916 45 H 4.836276 5.447286 7.241135 6.598889 4.561222 46 H 5.816746 6.899194 8.475808 6.380832 4.040742 47 H 5.393050 7.007454 8.908438 7.556029 5.157833 48 H 6.714313 8.125867 9.936823 8.085837 5.700273 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950476 2.518512 0.000000 44 H 4.475545 5.984468 4.538682 0.000000 45 H 4.538518 7.176782 6.087472 1.771964 0.000000 46 H 3.518044 6.436025 6.082740 4.762084 4.411241 47 H 4.911904 6.909450 6.005985 4.907009 4.852958 48 H 3.563910 5.172204 4.573838 4.424162 4.756208 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319163 0.0729740 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4798062577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4373500827 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000000 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1837. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3669 3429. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1837. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3656 3596. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000203 0.000002143 0.000000973 2 9 0.000000441 0.000001761 0.000001372 3 9 -0.000000902 -0.000000651 -0.000000996 4 8 0.000000312 -0.000000051 -0.000000503 5 7 0.000002366 0.000000413 -0.000000147 6 7 0.000002399 -0.000002357 0.000000372 7 7 0.000002090 -0.000000873 -0.000000474 8 7 -0.000000578 0.000000068 0.000000456 9 7 0.000000516 -0.000002951 -0.000001458 10 6 0.000001303 -0.000001698 -0.000000749 11 6 0.000001522 -0.000000339 -0.000000130 12 6 0.000000294 0.000000061 0.000000207 13 6 -0.000000510 0.000000107 -0.000000211 14 6 -0.000000902 0.000001701 0.000000366 15 6 -0.000001872 0.000001429 0.000000537 16 6 -0.000000727 0.000001443 0.000000506 17 6 0.000000314 0.000001181 0.000000511 18 6 0.000000068 0.000000346 0.000000757 19 6 -0.000000801 -0.000003050 -0.000002046 20 6 -0.000000067 -0.000000263 -0.000000252 21 6 0.000000268 -0.000000176 -0.000000201 22 6 0.000000718 -0.000001186 -0.000000105 23 6 -0.000000177 -0.000001390 -0.000001089 24 6 -0.000000118 -0.000001757 -0.000001332 25 6 -0.000000651 -0.000001148 -0.000000941 26 6 -0.000001241 0.000000819 0.000000541 27 6 -0.000000822 -0.000000028 -0.000000095 28 6 -0.000001680 0.000000356 -0.000000044 29 6 -0.000001046 0.000000727 0.000000196 30 6 -0.000000141 0.000001446 0.000000746 31 6 0.000000557 0.000001174 0.000000843 32 1 0.000002241 -0.000002511 -0.000001023 33 1 0.000001801 0.000000028 0.000000300 34 1 -0.000000445 -0.000000622 0.000000068 35 1 -0.000000186 0.000001569 0.000001188 36 1 0.000000506 0.000001502 0.000000921 37 1 0.000001010 0.000000079 0.000000248 38 1 0.000000911 -0.000001070 -0.000000551 39 1 -0.000001075 -0.000002295 -0.000001625 40 1 -0.000001010 -0.000001080 -0.000000691 41 1 -0.000000953 -0.000000744 -0.000000632 42 1 -0.000001104 0.000000770 0.000000336 43 1 -0.000000035 0.000001855 0.000001195 44 1 0.000001553 0.000000885 0.000000841 45 1 0.000001349 0.000000238 0.000000463 46 1 -0.000001907 0.000000683 0.000000050 47 1 -0.000001886 0.000002009 0.000000698 48 1 -0.000001908 0.000001444 0.000000603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003050 RMS 0.000001124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000900 RMS 0.000000242 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 DE= -1.91D-11 DEPred=-1.76D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00328 0.00418 0.00651 0.00775 Eigenvalues --- 0.00974 0.01227 0.01323 0.01515 0.01679 Eigenvalues --- 0.01852 0.01939 0.01975 0.02025 0.02042 Eigenvalues --- 0.02078 0.02130 0.02140 0.02163 0.02174 Eigenvalues --- 0.02210 0.02231 0.02241 0.02242 0.02291 Eigenvalues --- 0.02329 0.02400 0.02490 0.02546 0.02659 Eigenvalues --- 0.02915 0.03244 0.03625 0.04515 0.04707 Eigenvalues --- 0.04802 0.04990 0.05406 0.05503 0.05572 Eigenvalues --- 0.05716 0.06048 0.06377 0.07138 0.07962 Eigenvalues --- 0.08576 0.08723 0.08913 0.09381 0.12280 Eigenvalues --- 0.13428 0.14120 0.14627 0.14907 0.15012 Eigenvalues --- 0.15698 0.15806 0.15878 0.15910 0.15977 Eigenvalues --- 0.16008 0.16022 0.16235 0.16980 0.17840 Eigenvalues --- 0.18636 0.18824 0.19850 0.20378 0.21446 Eigenvalues --- 0.21676 0.22065 0.22624 0.22873 0.23204 Eigenvalues --- 0.23285 0.23791 0.23963 0.24689 0.25094 Eigenvalues --- 0.25388 0.26150 0.26445 0.26626 0.27747 Eigenvalues --- 0.28980 0.29221 0.29719 0.31189 0.32040 Eigenvalues --- 0.32727 0.32823 0.33472 0.33750 0.34397 Eigenvalues --- 0.34504 0.34692 0.34847 0.35208 0.35367 Eigenvalues --- 0.35442 0.35487 0.35543 0.35588 0.35596 Eigenvalues --- 0.35769 0.35921 0.36280 0.36375 0.36621 Eigenvalues --- 0.37849 0.39490 0.40090 0.40847 0.41372 Eigenvalues --- 0.41955 0.43161 0.43461 0.44896 0.45520 Eigenvalues --- 0.46079 0.46547 0.47539 0.47730 0.48124 Eigenvalues --- 0.48515 0.49293 0.49622 0.50299 0.51254 Eigenvalues --- 0.52081 0.53340 0.54824 0.55134 0.59737 Eigenvalues --- 0.62837 0.67244 1.27601 En-DIIS/RFO-DIIS IScMMF= 0 using points: 91 90 89 88 87 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.08751 0.15270 0.64541 0.02994 0.08444 Iteration 1 RMS(Cart)= 0.00001832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54142 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 0.00000 0.00000 0.00000 0.00000 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 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0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.853710D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992895 7.927643 6.677167 2 9 0 -2.007181 10.812281 2.835667 3 9 0 2.411861 9.469685 -0.000256 4 8 0 1.072983 8.393454 4.471028 5 7 0 1.117288 11.169565 5.084515 6 7 0 2.151591 10.906410 5.915074 7 7 0 2.699961 12.550478 4.462606 8 7 0 -0.511361 7.358185 6.486195 9 7 0 3.789778 4.281996 11.978684 10 6 0 3.071506 11.759040 5.503595 11 6 0 1.464401 12.145038 4.227304 12 6 0 -0.104904 10.396112 5.145249 13 6 0 -0.064507 9.169013 4.193341 14 6 0 -1.365190 8.319386 4.372094 15 6 0 -1.373696 7.104172 3.433482 16 6 0 -1.499352 7.859264 5.800298 17 6 0 -2.209251 7.235662 8.040491 18 6 0 -0.890927 7.007126 7.765302 19 6 0 2.997862 4.744349 11.268498 20 6 0 0.109710 6.429038 8.681391 21 6 0 -0.108374 6.398541 10.064212 22 6 0 0.832843 5.843717 10.916369 23 6 0 2.017535 5.316272 10.389659 24 6 0 2.251308 5.349013 9.010577 25 6 0 1.300633 5.902664 8.167357 26 6 0 0.062359 9.652419 2.751272 27 6 0 1.187882 9.325571 1.997018 28 6 0 1.313111 9.799841 0.701460 29 6 0 0.352737 10.600409 0.105758 30 6 0 -0.775801 10.932647 0.846850 31 6 0 -0.899415 10.457759 2.141266 32 1 0 4.042487 11.816326 5.974887 33 1 0 0.795147 12.524389 3.468605 34 1 0 0.904886 7.946720 5.320349 35 1 0 -2.219819 8.956943 4.135777 36 1 0 -2.757762 7.022041 8.945710 37 1 0 -1.011551 6.825681 10.485810 38 1 0 0.658262 5.825578 11.985926 39 1 0 3.170040 4.940526 8.605501 40 1 0 1.475462 5.924336 7.098205 41 1 0 1.961242 8.705598 2.430008 42 1 0 0.485215 10.953986 -0.909462 43 1 0 -1.559169 11.555901 0.432585 44 1 0 -0.946183 11.045186 4.900584 45 1 0 -0.210392 10.061390 6.177539 46 1 0 -0.494468 6.482331 3.614602 47 1 0 -2.270257 6.502747 3.599899 48 1 0 -1.364997 7.426577 2.389906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904068 0.000000 3 F 8.727959 5.419683 0.000000 4 O 4.649236 4.244119 4.789911 0.000000 5 N 5.471764 3.866171 5.515470 2.843435 0.000000 6 N 5.993294 5.175615 6.092869 3.092509 1.352354 7 N 7.660515 5.274984 5.430601 4.464076 2.190559 8 N 2.553187 5.243531 7.421436 2.764567 4.375365 9 N 9.348876 12.642947 13.126529 8.980532 10.104967 10 C 7.268689 5.814401 5.997387 4.048142 2.083765 11 C 6.607249 3.970488 5.091902 3.779814 1.344190 12 C 4.096413 3.020931 5.802465 2.419222 1.447643 13 C 4.035573 2.884024 4.879453 1.404452 2.488581 14 C 2.848903 2.997881 5.891243 2.441303 3.846266 15 C 3.717715 3.809036 5.631753 2.953809 5.045625 16 C 1.733276 4.215120 7.178960 2.944355 4.279864 17 C 1.718019 6.318483 9.539347 4.985440 5.939633 18 C 2.539618 6.326652 8.790705 4.078124 5.342794 19 C 8.191634 11.531821 12.233438 7.951524 9.113814 20 C 3.986087 7.607005 9.482427 4.744890 6.035339 21 C 4.704327 8.679772 10.820214 6.054667 7.004449 22 C 6.078640 9.902026 11.610928 6.935507 7.902916 23 C 6.760641 10.171885 11.196279 6.737315 7.950851 24 C 6.292520 9.279631 9.909633 5.591474 7.111877 25 C 4.975499 7.966988 8.981557 4.463038 6.105553 26 C 5.265176 2.373900 3.622769 2.358794 2.976345 27 C 6.429377 3.622440 2.346912 2.646274 3.596934 28 C 7.599729 4.074827 1.344865 4.030536 4.596266 29 C 7.843491 3.614763 2.351546 4.944187 5.069172 30 C 6.923738 2.342259 3.608190 4.795849 4.647334 31 C 5.599870 1.354631 4.065336 3.685038 3.638197 32 H 8.069180 6.889216 6.623293 4.774474 3.125357 33 H 6.765664 3.344394 4.896732 4.259891 2.133187 34 H 4.127229 4.781760 5.735785 0.974256 3.238436 35 H 2.848819 2.275473 6.230741 3.357448 4.114861 36 H 2.453914 7.229241 10.618205 6.047989 6.864896 37 H 4.432359 8.683832 11.343196 6.555974 7.250880 38 H 6.777356 10.756348 12.650027 7.952337 8.740616 39 H 7.114992 9.724820 9.754341 5.780504 7.443928 40 H 4.914950 7.361389 7.989649 3.627754 5.629891 41 H 6.571685 4.511214 2.587097 2.247709 3.718844 42 H 8.877665 4.500901 2.596492 5.987609 6.031065 43 H 7.363058 2.555091 4.506521 5.765268 5.380811 44 H 4.130902 2.333205 6.146292 3.360541 2.075383 45 H 3.541868 3.867868 6.737320 2.709473 2.045846 46 H 4.208369 4.652258 5.517085 2.615867 5.169967 47 H 3.467292 4.384671 6.609543 3.938387 5.954724 48 H 4.613212 3.474780 4.914451 3.348084 5.237616 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472963 6.431750 0.000000 9 N 9.128739 11.227061 7.624314 0.000000 10 C 1.320052 1.359440 5.759337 9.917100 0.000000 11 C 2.203405 1.321499 5.649795 11.283558 2.088229 12 C 2.438197 3.602022 3.345496 9.962268 3.474992 13 C 3.300606 4.375968 2.955665 9.967447 4.273123 14 C 4.630467 5.868201 2.474339 10.036653 5.726760 15 C 5.748300 6.878664 3.182327 10.375288 6.761137 16 C 4.756853 6.436702 1.302944 8.885055 6.015731 17 C 6.083480 8.071486 2.305141 7.760274 7.401566 18 C 5.280594 7.384513 1.379647 6.862063 6.587631 19 C 8.206480 10.360721 6.482068 1.159855 9.079946 20 C 5.645232 7.872710 2.463316 5.387470 6.876012 21 C 6.530212 8.781291 3.726328 4.831206 7.723070 22 C 7.237604 9.493041 4.871030 3.508696 8.324709 23 C 7.161670 9.377067 5.079542 2.595298 8.154368 24 C 6.362134 8.529151 4.247542 3.509283 7.352556 25 C 5.552872 7.738005 2.868478 4.832040 6.672987 26 C 3.993372 4.276021 4.420669 11.308413 4.589999 27 C 4.333468 4.331920 5.187557 11.482210 4.665393 28 C 5.395304 4.861644 6.538619 12.796728 5.476396 29 C 6.089143 5.319244 7.208929 13.881713 6.153924 30 C 5.852965 5.269914 6.681985 13.747486 6.096718 31 C 4.873557 4.766929 5.351295 12.526108 5.363470 32 H 2.099289 2.151360 6.393277 9.637197 1.080834 33 H 3.231564 2.148729 6.123927 12.219913 3.147817 34 H 3.266150 5.015237 1.926481 8.129343 4.388804 35 H 5.106421 6.101192 3.316522 10.930762 6.141725 36 H 6.955201 8.969313 3.347913 7.718617 8.262426 37 H 6.895610 9.100967 4.065792 5.634871 8.113683 38 H 8.056062 10.295297 5.827859 3.491287 9.113195 39 H 6.623248 8.677322 4.887663 3.492291 7.491573 40 H 5.165077 7.235436 2.525460 5.645565 6.255710 41 H 4.126195 4.411379 4.937807 10.681245 4.472485 42 H 7.025194 6.026027 8.283640 14.884215 6.961631 43 H 6.652011 5.947306 7.440761 14.657193 6.870193 44 H 3.262614 3.968891 4.036981 10.875181 4.124929 45 H 2.522282 4.196035 2.737365 9.113508 3.755938 46 H 5.645022 6.909840 3.002242 9.651637 6.642900 47 H 6.656201 7.875429 3.486574 10.576379 7.732212 48 H 6.074738 6.861074 4.184848 11.331581 6.938865 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345958 1.553555 0.000000 14 C 4.760584 2.549290 1.563840 0.000000 15 C 5.839116 3.921332 2.560260 1.535516 0.000000 16 C 5.442977 2.968024 2.521216 1.506478 2.487523 17 C 7.220671 4.774845 4.810232 3.917146 4.684013 18 C 6.668069 4.355196 4.256246 3.668898 4.359719 19 C 10.329575 8.891780 8.888960 8.909405 9.277218 20 C 7.372023 5.318649 5.261217 4.931407 5.495166 21 C 8.340584 6.338516 6.491885 6.137543 6.787160 22 C 9.211357 7.410094 7.553935 7.334018 7.902605 23 C 9.214804 7.603509 7.587678 7.528121 7.942634 24 C 8.347747 6.779801 6.569715 6.589210 6.879333 25 C 7.383635 5.594617 5.322165 5.229835 5.568234 26 C 3.218314 2.512406 1.526217 2.538097 3.003535 27 C 3.605556 3.567732 2.533145 3.629266 3.682352 28 C 4.237265 4.702506 3.806443 4.778974 4.685029 29 C 4.539694 5.064351 4.351014 5.133806 5.126206 30 C 4.232714 4.383401 3.849071 4.427624 4.658901 31 C 3.575765 3.107888 2.562997 3.125089 3.625094 32 H 3.131873 4.461633 5.200921 6.636302 7.615653 33 H 1.080478 2.854959 3.538756 4.813045 5.838139 34 H 4.374206 2.655157 1.924545 2.488235 3.076051 35 H 4.872966 2.750110 2.166484 1.092115 2.154507 36 H 8.144637 5.732845 5.869252 4.953819 5.683929 37 H 8.578741 6.487802 6.781096 6.303470 7.067110 38 H 10.039006 8.262388 8.510307 8.263405 8.883015 39 H 8.601326 7.243067 6.914445 7.064470 7.216418 40 H 6.851229 5.129169 4.619272 4.608389 4.789563 41 H 3.912400 3.807799 2.725391 3.871176 3.833188 42 H 5.363187 6.108927 5.433868 6.185463 6.094077 43 H 4.887632 5.066478 4.698354 5.102195 5.371934 44 H 2.733843 1.090371 2.190336 2.807999 4.226908 45 H 3.309069 1.090316 2.180518 2.761842 4.198603 46 H 6.023190 4.220464 2.781738 2.169497 1.092031 47 H 6.795348 4.715416 3.510909 2.171545 1.092350 48 H 5.800466 4.242392 2.824843 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734911 6.613675 5.702212 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716938 3.034782 2.503548 3.719591 1.400245 22 C 5.972918 4.411635 3.775464 2.453551 2.420878 23 C 6.316450 5.202727 4.266777 1.435443 2.792172 24 C 5.538475 4.939342 3.764797 2.453807 2.421005 25 C 4.155860 3.756629 2.486849 3.720129 1.399857 26 C 3.866639 6.243137 5.748637 10.259116 6.749721 27 C 4.882235 7.240980 6.555130 10.498760 7.364319 28 C 6.137909 8.534835 7.909165 11.834639 8.745843 29 C 6.585734 8.991401 8.551433 12.880097 9.539438 30 C 5.874168 8.214070 7.955372 12.694341 9.080013 31 C 4.527760 6.848244 6.598237 11.451559 7.747397 32 H 6.811814 8.020813 7.118467 8.895303 7.198248 33 H 5.697799 7.609151 7.193375 11.234736 8.049612 34 H 2.453235 4.195548 3.175780 7.072213 3.772567 35 H 2.120047 4.267284 4.329110 9.790090 5.699089 36 H 3.489722 1.079778 2.208769 6.611387 2.940053 37 H 4.822890 2.753571 2.729219 4.584751 2.161129 38 H 6.859532 5.077147 4.648624 2.675348 3.403678 39 H 6.179921 5.875684 4.633382 2.675759 3.403976 40 H 3.778629 4.023008 2.686495 4.593627 2.150926 41 H 4.904166 7.143615 6.283712 9.740892 6.905844 42 H 7.650927 10.059211 9.629278 13.898766 10.611343 43 H 6.517748 8.773101 8.654862 13.586051 9.854576 44 H 3.356424 5.095766 4.951322 9.788073 6.059557 45 H 2.579358 3.930746 3.508938 8.030048 4.423315 46 H 2.771823 4.805880 4.202487 8.590639 5.102962 47 H 2.697441 4.501083 4.416733 9.468498 5.611705 48 H 3.440354 5.716495 5.412537 10.249794 6.538549 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.005995 9.042602 8.998323 7.905042 6.702832 27 C 8.679136 9.581450 9.338052 8.132275 7.057060 28 C 10.062335 10.964759 10.698588 9.472671 8.421862 29 C 10.818463 11.820573 11.681279 10.510829 9.378523 30 C 10.293849 11.396497 11.419789 10.343442 9.121520 31 C 8.937342 10.064420 10.147880 9.122159 7.867838 32 H 7.956420 8.390001 8.114267 7.365451 6.877215 33 H 9.046789 10.005098 10.067381 9.182586 8.135172 34 H 5.091934 5.978566 5.818517 4.709428 3.527071 35 H 6.793377 8.061473 8.385743 7.534707 6.162454 36 H 2.942627 4.261970 5.272390 5.281479 4.281286 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147641 40 H 3.395675 3.872704 3.390759 2.142451 1.083569 41 H 8.239350 9.026736 8.651400 7.392880 6.419503 42 H 11.896468 12.887435 12.720139 11.530046 10.419664 43 H 11.021407 12.176226 12.282878 11.252872 9.998212 44 H 6.996877 8.149226 8.469594 7.717667 6.493498 45 H 5.341638 6.429122 6.724712 6.024331 4.851553 46 H 6.461700 7.448852 7.319238 6.159565 4.928081 47 H 6.817034 7.974603 8.117495 7.145005 5.828639 48 H 7.844166 8.946313 8.938174 7.824782 6.542693 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384308 32 H 5.560180 5.493276 6.270944 7.038423 7.091795 33 H 3.049551 3.542915 3.917721 3.899509 3.446030 34 H 3.196782 3.609134 4.993480 5.876980 5.634950 35 H 2.758419 4.040123 4.998659 5.055697 4.099467 36 H 7.296782 8.316170 9.604990 10.031185 9.209372 37 H 8.304625 9.118473 10.487286 11.129031 10.480090 38 H 10.013922 10.597581 11.981767 12.807449 12.337653 39 H 8.132134 8.174939 9.462293 10.593258 10.567490 40 H 5.898414 6.137851 7.480925 8.486489 8.320505 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147681 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752545 3.992745 4.928279 4.987523 4.058874 45 H 3.461352 4.469156 5.690071 6.121616 5.430932 46 H 3.332394 3.678436 4.770703 5.476158 5.248324 47 H 4.010199 4.743025 5.666771 5.989987 5.425559 48 H 2.668765 3.205890 3.956702 4.270967 3.875655 31 32 33 34 35 31 C 0.000000 32 H 6.400372 0.000000 33 H 2.984013 4.162694 0.000000 34 H 4.434794 5.024621 4.939237 0.000000 35 H 2.823825 7.125649 4.718242 3.491066 0.000000 36 H 7.845896 8.834837 8.538014 5.235768 5.212359 37 H 9.101428 8.414171 9.218492 5.622406 6.806255 38 H 10.990941 9.136445 10.836861 6.999284 8.928249 39 H 9.422668 7.413361 9.462706 4.996033 8.072213 40 H 7.124832 6.524340 7.562905 2.752520 5.623859 41 H 3.367017 5.155034 4.125727 3.169519 4.522619 42 H 3.386795 7.796928 4.661512 6.930391 6.062988 43 H 2.135598 7.884382 3.962094 6.556523 4.572162 44 H 2.821542 5.160971 2.696449 3.633615 2.562779 45 H 4.113802 4.605198 3.796814 2.539774 3.070243 46 H 4.258958 7.389615 6.179878 2.648056 3.061398 47 H 4.432712 8.586351 6.758263 3.889285 2.512526 48 H 3.076793 7.833446 5.640701 3.743049 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726908 2.457403 0.000000 39 H 6.291843 4.957326 4.303442 0.000000 40 H 4.747465 4.298084 4.956549 2.472128 0.000000 41 H 8.219351 8.790195 10.065179 7.333053 5.455590 42 H 11.095112 12.212102 13.878816 11.571711 9.507928 43 H 9.719352 11.123947 13.085613 11.529317 9.238723 44 H 5.985863 7.000231 8.945424 8.242365 6.075938 45 H 4.836270 5.447280 7.241133 6.598906 4.561244 46 H 5.816743 6.899186 8.475799 6.380820 4.040728 47 H 5.393054 7.007453 8.908436 7.556019 5.157821 48 H 6.714314 8.125863 9.936818 8.085829 5.700265 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475549 5.984468 4.538678 0.000000 45 H 4.538519 7.176781 6.087468 1.771965 0.000000 46 H 3.518052 6.436041 6.082756 4.762084 4.411236 47 H 4.911902 6.909449 6.005988 4.907006 4.852959 48 H 3.563898 5.172208 4.573853 4.424166 4.756208 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319168 0.0729737 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4785049899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4360488598 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000009 0.000005 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2581 464. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 2802 2683. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001874 0.000001252 2 9 0.000000338 0.000001908 0.000001244 3 9 -0.000001594 -0.000000523 -0.000000678 4 8 -0.000000522 -0.000000394 -0.000000165 5 7 0.000001347 -0.000000488 0.000000125 6 7 0.000001585 -0.000001038 -0.000000466 7 7 0.000002241 -0.000001363 -0.000000303 8 7 -0.000000404 0.000000445 0.000000126 9 7 -0.000000240 -0.000003175 -0.000002130 10 6 0.000002167 -0.000001738 -0.000000648 11 6 0.000001757 -0.000000747 0.000000084 12 6 0.000001084 0.000000357 0.000000471 13 6 -0.000000116 0.000000538 0.000000219 14 6 -0.000000494 0.000001296 0.000000681 15 6 -0.000001720 0.000001404 0.000000507 16 6 -0.000000105 0.000000968 0.000000699 17 6 0.000000191 0.000001229 0.000000868 18 6 0.000000016 0.000000446 0.000000158 19 6 0.000000276 -0.000002456 -0.000001219 20 6 -0.000000063 -0.000000319 -0.000000210 21 6 0.000000474 -0.000000354 -0.000000238 22 6 0.000000374 -0.000001074 -0.000000568 23 6 -0.000000175 -0.000001795 -0.000001206 24 6 -0.000000657 -0.000001657 -0.000001337 25 6 -0.000000635 -0.000000950 -0.000000766 26 6 -0.000000296 0.000000512 0.000000278 27 6 -0.000000841 -0.000000064 -0.000000292 28 6 -0.000001109 0.000000072 -0.000000186 29 6 -0.000000791 0.000000770 0.000000279 30 6 -0.000000264 0.000001351 0.000000744 31 6 -0.000000088 0.000001263 0.000000673 32 1 0.000002315 -0.000002392 -0.000000994 33 1 0.000001755 -0.000000011 0.000000361 34 1 -0.000000385 -0.000000288 -0.000000368 35 1 -0.000000266 0.000001796 0.000001076 36 1 0.000000437 0.000001445 0.000001024 37 1 0.000000912 0.000000107 0.000000287 38 1 0.000000902 -0.000001164 -0.000000495 39 1 -0.000000982 -0.000002233 -0.000001612 40 1 -0.000000992 -0.000000928 -0.000000804 41 1 -0.000001089 -0.000000590 -0.000000599 42 1 -0.000000998 0.000000798 0.000000316 43 1 -0.000000091 0.000001907 0.000001192 44 1 0.000001370 0.000000843 0.000000896 45 1 0.000001272 0.000000261 0.000000446 46 1 -0.000001991 0.000000770 0.000000026 47 1 -0.000002022 0.000001876 0.000000734 48 1 -0.000001899 0.000001503 0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003175 RMS 0.000001078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000396 RMS 0.000000071 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 DE= -1.41D-11 DEPred=-5.85D-11 R= 2.41D-01 Trust test= 2.41D-01 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00065 0.00155 0.00289 0.00485 Eigenvalues --- 0.00644 0.00954 0.01086 0.01287 0.01554 Eigenvalues --- 0.01651 0.01827 0.01865 0.01917 0.02006 Eigenvalues --- 0.02033 0.02070 0.02112 0.02133 0.02155 Eigenvalues --- 0.02161 0.02175 0.02218 0.02238 0.02242 Eigenvalues --- 0.02277 0.02325 0.02337 0.02436 0.02514 Eigenvalues --- 0.02799 0.03138 0.03556 0.03993 0.04426 Eigenvalues --- 0.04557 0.04798 0.04967 0.05291 0.05448 Eigenvalues --- 0.05573 0.05689 0.06083 0.06740 0.07176 Eigenvalues --- 0.08215 0.08630 0.09009 0.09658 0.12519 Eigenvalues --- 0.12877 0.13717 0.14045 0.14435 0.14800 Eigenvalues --- 0.15395 0.15665 0.15782 0.15878 0.15942 Eigenvalues --- 0.15956 0.15996 0.16029 0.16380 0.17791 Eigenvalues --- 0.17974 0.18595 0.19192 0.20219 0.20927 Eigenvalues --- 0.21705 0.21958 0.22392 0.22640 0.22980 Eigenvalues --- 0.23281 0.23870 0.23956 0.24639 0.24772 Eigenvalues --- 0.25102 0.25339 0.26208 0.26557 0.27501 Eigenvalues --- 0.28637 0.29029 0.29438 0.30005 0.30551 Eigenvalues --- 0.32028 0.32665 0.33318 0.33818 0.34193 Eigenvalues --- 0.34315 0.34590 0.34718 0.34997 0.35343 Eigenvalues --- 0.35417 0.35497 0.35522 0.35541 0.35578 Eigenvalues --- 0.35697 0.35938 0.35979 0.36194 0.36689 Eigenvalues --- 0.37314 0.38965 0.39594 0.40640 0.41536 Eigenvalues --- 0.41770 0.42481 0.43268 0.44868 0.45274 Eigenvalues --- 0.45834 0.46442 0.46887 0.47183 0.47787 Eigenvalues --- 0.48087 0.48457 0.49118 0.49581 0.50514 Eigenvalues --- 0.51231 0.52597 0.54236 0.54629 0.59577 Eigenvalues --- 0.62807 0.64311 1.25482 Eigenvalue 1 is 5.70D-08 Eigenvector: D52 D50 D48 D36 D33 1 0.27252 0.25629 0.22261 0.18507 0.18395 D13 D76 D53 D38 D35 1 0.17608 0.17354 0.16217 0.15946 0.15834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 92 91 90 89 88 RFO step: Lambda=-2.63744925D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.66405 0.18496 -0.10220 0.26749 -0.01430 Iteration 1 RMS(Cart)= 0.00001815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.425577D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927632 6.677159 2 9 0 -2.007168 10.812308 2.835674 3 9 0 2.411849 9.469657 -0.000264 4 8 0 1.072981 8.393450 4.471025 5 7 0 1.117293 11.169556 5.084528 6 7 0 2.151593 10.906396 5.915088 7 7 0 2.699974 12.550464 4.462625 8 7 0 -0.511367 7.358181 6.486191 9 7 0 3.789813 4.282062 11.978680 10 6 0 3.071513 11.759022 5.503612 11 6 0 1.464412 12.145029 4.227319 12 6 0 -0.104902 10.396107 5.145257 13 6 0 -0.064508 9.169013 4.193342 14 6 0 -1.365193 8.319391 4.372092 15 6 0 -1.373708 7.104181 3.433475 16 6 0 -1.499357 7.859262 5.800293 17 6 0 -2.209261 7.235645 8.040481 18 6 0 -0.890937 7.007113 7.765295 19 6 0 2.997883 4.744397 11.268499 20 6 0 0.109702 6.429029 8.681384 21 6 0 -0.108384 6.398528 10.064205 22 6 0 0.832840 5.843719 10.916364 23 6 0 2.017542 5.316292 10.389656 24 6 0 2.251315 5.349032 9.010573 25 6 0 1.300633 5.902670 8.167352 26 6 0 0.062360 9.652422 2.751274 27 6 0 1.187875 9.325560 1.997015 28 6 0 1.313104 9.799827 0.701456 29 6 0 0.352737 10.600404 0.105756 30 6 0 -0.775793 10.932656 0.846853 31 6 0 -0.899408 10.457772 2.141269 32 1 0 4.042493 11.816304 5.974908 33 1 0 0.795162 12.524385 3.468618 34 1 0 0.904883 7.946713 5.320345 35 1 0 -2.219818 8.956955 4.135780 36 1 0 -2.757774 7.022019 8.945698 37 1 0 -1.011567 6.825656 10.485802 38 1 0 0.658259 5.825580 11.985921 39 1 0 3.170054 4.940559 8.605500 40 1 0 1.475464 5.924342 7.098201 41 1 0 1.961230 8.705578 2.430003 42 1 0 0.485215 10.953977 -0.909465 43 1 0 -1.559156 11.555919 0.432591 44 1 0 -0.946180 11.045185 4.900599 45 1 0 -0.210388 10.061377 6.177544 46 1 0 -0.494481 6.482338 3.614587 47 1 0 -2.270270 6.502757 3.599896 48 1 0 -1.365016 7.426589 2.389901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904084 0.000000 3 F 8.727953 5.419683 0.000000 4 O 4.649239 4.244121 4.789908 0.000000 5 N 5.471769 3.866164 5.515491 2.843434 0.000000 6 N 5.993298 5.175610 6.092893 3.092510 1.352354 7 N 7.660521 5.274973 5.430632 4.464073 2.190560 8 N 2.553187 5.243538 7.421430 2.764567 4.375360 9 N 9.348879 12.642929 13.126501 8.980511 10.104914 10 C 7.268693 5.814392 5.997415 4.048140 2.083765 11 C 6.607254 3.970477 5.091926 3.779809 1.344190 12 C 4.096418 3.020929 5.802476 2.419221 1.447643 13 C 4.035576 2.884026 4.879453 1.404453 2.488581 14 C 2.848903 2.997890 5.891236 2.441304 3.846264 15 C 3.717708 3.809047 5.631739 2.953813 5.045626 16 C 1.733277 4.215130 7.178953 2.944355 4.279863 17 C 1.718019 6.318495 9.539342 4.985443 5.939636 18 C 2.539618 6.326661 8.790701 4.078126 5.342793 19 C 8.191637 11.531809 12.233419 7.951508 9.113769 20 C 3.986087 7.607010 9.482421 4.744889 6.035330 21 C 4.704327 8.679775 10.820210 6.054667 7.004440 22 C 6.078640 9.902024 11.610920 6.935502 7.902896 23 C 6.760643 10.171879 11.196265 6.737306 7.950820 24 C 6.292521 9.279625 9.909617 5.591462 7.111845 25 C 4.975500 7.966987 8.981545 4.463031 6.105531 26 C 5.265178 2.373900 3.622770 2.358794 2.976350 27 C 6.429374 3.622439 2.346913 2.646272 3.596949 28 C 7.599726 4.074826 1.344866 4.030534 4.596283 29 C 7.843491 3.614762 2.351547 4.944186 5.069187 30 C 6.923743 2.342259 3.608190 4.795848 4.647342 31 C 5.599877 1.354631 4.065336 3.685038 3.638199 32 H 8.069183 6.889208 6.623324 4.774473 3.125357 33 H 6.765671 3.344381 4.896752 4.259886 2.133189 34 H 4.127232 4.781764 5.735781 0.974256 3.238433 35 H 2.848819 2.275485 6.230736 3.357447 4.114856 36 H 2.453913 7.229253 10.618200 6.047992 6.864899 37 H 4.432359 8.683840 11.343196 6.555979 7.250881 38 H 6.777356 10.756345 12.650019 7.952333 8.740595 39 H 7.114994 9.724811 9.754321 5.780489 7.443889 40 H 4.914952 7.361391 7.989635 3.627745 5.629870 41 H 6.571679 4.511215 2.587097 2.247706 3.718860 42 H 8.877665 4.500901 2.596492 5.987608 6.031082 43 H 7.363065 2.555089 4.506521 5.765268 5.380816 44 H 4.130905 2.333205 6.146308 3.360542 2.075383 45 H 3.541874 3.867869 6.737327 2.709469 2.045845 46 H 4.208365 4.652265 5.517063 2.615869 5.169967 47 H 3.467278 4.384687 6.609530 3.938389 5.954723 48 H 4.613203 3.474790 4.914441 3.348093 5.237622 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472957 6.431745 0.000000 9 N 9.128675 11.226991 7.624310 0.000000 10 C 1.320052 1.359440 5.759331 9.917026 0.000000 11 C 2.203406 1.321499 5.649789 11.283499 2.088229 12 C 2.438197 3.602023 3.345491 9.962230 3.474991 13 C 3.300608 4.375967 2.955665 9.967426 4.273123 14 C 4.630466 5.868199 2.474340 10.036648 5.726758 15 C 5.748304 6.878666 3.182330 10.375300 6.761139 16 C 4.756852 6.436701 1.302943 8.885052 6.015729 17 C 6.083482 8.071490 2.305141 7.760280 7.401569 18 C 5.280593 7.384512 1.379648 6.862065 6.587629 19 C 8.206427 10.360664 6.482066 1.159855 9.079885 20 C 5.645221 7.872700 2.463315 5.387471 6.876000 21 C 6.530202 8.781281 3.726327 4.831209 7.723060 22 C 7.237580 9.493017 4.871029 3.508700 8.324684 23 C 7.161633 9.377029 5.079540 2.595298 8.154327 24 C 6.362096 8.529112 4.247540 3.509282 7.352515 25 C 5.552846 7.737980 2.868477 4.832040 6.672959 26 C 3.993378 4.276024 4.420668 11.308391 4.590004 27 C 4.333485 4.331937 5.187553 11.482186 4.665409 28 C 5.395324 4.861667 6.538615 12.796703 5.476417 29 C 6.089159 5.319264 7.208928 13.881688 6.153941 30 C 5.852973 5.269922 6.681986 13.747463 6.096725 31 C 4.873560 4.766929 5.351298 12.526087 5.363470 32 H 2.099288 2.151359 6.393271 9.637113 1.080834 33 H 3.231565 2.148729 6.123923 12.219860 3.147817 34 H 3.266149 5.015233 1.926481 8.129324 4.388800 35 H 5.106417 6.101188 3.316522 10.930754 6.141721 36 H 6.955204 8.969318 3.347913 7.718630 8.262430 37 H 6.895611 9.100969 4.065793 5.634874 8.113684 38 H 8.056037 10.295273 5.827857 3.491294 9.113169 39 H 6.623201 8.677272 4.887661 3.492287 7.491519 40 H 5.165052 7.235412 2.525460 5.645562 6.255683 41 H 4.126216 4.411399 4.937801 10.681219 4.472507 42 H 7.025213 6.026051 8.283638 14.884190 6.961652 43 H 6.652017 5.947309 7.440762 14.657171 6.870197 44 H 3.262614 3.968895 4.036974 10.875141 4.124929 45 H 2.522279 4.196035 2.737357 9.113467 3.755936 46 H 5.645025 6.909839 3.002249 9.651655 6.642900 47 H 6.656202 7.875430 3.486573 10.576394 7.732212 48 H 6.074747 6.861081 4.184853 11.331593 6.938873 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345956 1.553554 0.000000 14 C 4.760581 2.549287 1.563839 0.000000 15 C 5.839115 3.921332 2.560261 1.535517 0.000000 16 C 5.442975 2.968023 2.521216 1.506478 2.487522 17 C 7.220674 4.774848 4.810235 3.917146 4.684009 18 C 6.668068 4.355196 4.256248 3.668899 4.359720 19 C 10.329526 8.891748 8.888943 8.909402 9.277230 20 C 7.372014 5.318642 5.261215 4.931407 5.495170 21 C 8.340576 6.338509 6.491883 6.137543 6.787163 22 C 9.211337 7.410079 7.553929 7.334017 7.902611 23 C 9.214771 7.603487 7.587668 7.528119 7.942643 24 C 8.347713 6.779778 6.569704 6.589209 6.879344 25 C 7.383613 5.594601 5.322158 5.229835 5.568243 26 C 3.218315 2.512409 1.526218 2.538096 3.003535 27 C 3.605569 3.567740 2.533145 3.629260 3.682344 28 C 4.237284 4.702516 3.806443 4.778968 4.685018 29 C 4.539710 5.064360 4.351015 5.133803 5.126198 30 C 4.232720 4.383407 3.849072 4.427625 4.658899 31 C 3.575764 3.107891 2.562998 3.125092 3.625097 32 H 3.131873 4.461632 5.200921 6.636301 7.615656 33 H 1.080478 2.854961 3.538754 4.813042 5.838138 34 H 4.374201 2.655155 1.924545 2.488236 3.076056 35 H 4.872961 2.750105 2.166482 1.092115 2.154508 36 H 8.144642 5.732849 5.869255 4.953819 5.683924 37 H 8.578742 6.487803 6.781099 6.303471 7.067110 38 H 10.038985 8.262373 8.510301 8.263403 8.883020 39 H 8.601283 7.243039 6.914431 7.064468 7.216431 40 H 6.851206 5.129154 4.619265 4.608390 4.789574 41 H 3.912415 3.807806 2.725390 3.871168 3.833177 42 H 5.363207 6.108937 5.433869 6.185459 6.094067 43 H 4.887635 5.066482 4.698355 5.102196 5.371933 44 H 2.733846 1.090371 2.190337 2.807996 4.226907 45 H 3.309069 1.090316 2.180516 2.761838 4.198600 46 H 6.023186 4.220463 2.781737 2.169497 1.092031 47 H 6.795347 4.715414 3.510910 2.171545 1.092350 48 H 5.800470 4.242395 2.824848 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734910 6.613680 5.702214 0.000000 20 C 3.596571 2.537513 1.474679 4.227616 0.000000 21 C 4.716937 3.034783 2.503548 3.719593 1.400245 22 C 5.972917 4.411637 3.775464 2.453553 2.420879 23 C 6.316449 5.202730 4.266778 1.435444 2.792173 24 C 5.538474 4.939345 3.764797 2.453808 2.421005 25 C 4.155859 3.756631 2.486850 3.720130 1.399857 26 C 3.866639 6.243139 5.748638 10.259100 6.749719 27 C 4.882230 7.240978 6.555128 10.498742 7.364315 28 C 6.137904 8.534833 7.909163 11.834620 8.745839 29 C 6.585732 8.991402 8.551433 12.880080 9.539436 30 C 5.874170 8.214074 7.955375 12.694325 9.080013 31 C 4.527764 6.848249 6.598241 11.451544 7.747398 32 H 6.811811 8.020814 7.118464 8.895234 7.198235 33 H 5.697798 7.609156 7.193376 11.234693 8.049605 34 H 2.453235 4.195551 3.175782 7.072200 3.772566 35 H 2.120047 4.267284 4.329110 9.790083 5.699087 36 H 3.489722 1.079778 2.208768 6.611397 2.940055 37 H 4.822891 2.753571 2.729219 4.584752 2.161130 38 H 6.859530 5.077149 4.648624 2.675349 3.403678 39 H 6.179920 5.875687 4.633382 2.675759 3.403976 40 H 3.778629 4.023010 2.686496 4.593628 2.150926 41 H 4.904158 7.143610 6.283707 9.740873 6.905838 42 H 7.650924 10.059212 9.629278 13.898748 10.611341 43 H 6.517751 8.773107 8.654866 13.586035 9.854576 44 H 3.356420 5.095766 4.951319 9.788039 6.059547 45 H 2.579355 3.930750 3.508936 8.030013 4.423305 46 H 2.771824 4.805880 4.202492 8.590659 5.102971 47 H 2.697436 4.501072 4.416728 9.468513 5.611704 48 H 3.440353 5.716491 5.412539 10.249807 6.538554 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407637 1.399686 0.000000 24 C 2.789222 2.426691 1.399139 0.000000 25 C 2.414385 2.789153 2.407578 1.386121 0.000000 26 C 8.005994 9.042597 8.998313 7.905031 6.702825 27 C 8.679134 9.581443 9.338040 8.132261 7.057050 28 C 10.062332 10.964752 10.698576 9.472657 8.421852 29 C 10.818462 11.820567 11.681268 10.510817 9.378515 30 C 10.293850 11.396493 11.419780 10.343432 9.121514 31 C 8.937343 10.064416 10.147872 9.122150 7.867834 32 H 7.956408 8.389973 8.114221 7.365405 6.877185 33 H 9.046783 10.005081 10.067352 9.182556 8.135153 34 H 5.091934 5.978562 5.818508 4.709417 3.527064 35 H 6.793374 8.061469 8.385739 7.534703 6.162452 36 H 2.942630 4.261975 5.272397 5.281484 4.281289 37 H 1.084400 2.133406 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157565 3.408463 3.872990 39 H 3.873196 3.408572 2.157006 1.083981 2.147642 40 H 3.395675 3.872704 3.390760 2.142451 1.083568 41 H 8.239346 9.026729 8.651388 7.392865 6.419491 42 H 11.896467 12.887429 12.720128 11.530034 10.419656 43 H 11.021407 12.176222 12.282869 11.252863 9.998208 44 H 6.996867 8.149208 8.469569 7.717643 6.493482 45 H 5.341630 6.429105 6.724685 6.024304 4.851533 46 H 6.461708 7.448864 7.319254 6.159582 4.928095 47 H 6.817031 7.974606 8.117504 7.145015 5.828646 48 H 7.844169 8.946320 8.938184 7.824794 6.542703 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443015 2.785969 2.380743 1.390394 0.000000 31 C 1.394881 2.378963 2.720508 2.394061 1.384308 32 H 5.560185 5.493293 6.270967 7.038441 7.091803 33 H 3.049550 3.542925 3.917738 3.899524 3.446035 34 H 3.196782 3.609131 4.993477 5.876979 5.634950 35 H 2.758418 4.040119 4.998655 5.055696 4.099469 36 H 7.296785 8.316168 9.604988 10.031186 9.209377 37 H 8.304628 9.118474 10.487288 11.129034 10.480095 38 H 10.013916 10.597574 11.981761 12.807443 12.337648 39 H 8.132120 8.174921 9.462275 10.593242 10.567476 40 H 5.898408 6.137841 7.480915 8.486481 8.320500 41 H 2.146028 1.081634 2.146001 3.402902 3.867497 42 H 3.908179 3.404864 2.147680 1.083161 2.162233 43 H 3.410118 3.868864 3.377281 2.162213 1.083387 44 H 2.752552 3.992756 4.928294 4.987538 4.058886 45 H 3.461353 4.469160 5.690077 6.121623 5.430937 46 H 3.332388 3.678420 4.770684 5.476143 5.248316 47 H 4.010200 4.743017 5.666762 5.989982 5.425561 48 H 2.668768 3.205886 3.956695 4.270960 3.875653 31 32 33 34 35 31 C 0.000000 32 H 6.400373 0.000000 33 H 2.984010 4.162694 0.000000 34 H 4.434795 5.024618 4.939232 0.000000 35 H 2.823829 7.125645 4.718238 3.491066 0.000000 36 H 7.845902 8.834840 8.538020 5.235771 5.212359 37 H 9.101433 8.414170 9.218495 5.622410 6.806253 38 H 10.990937 9.136415 10.836843 6.999280 8.928244 39 H 9.422655 7.413302 9.462668 4.996019 8.072209 40 H 7.124828 6.524311 7.562886 2.752511 5.623859 41 H 3.367016 5.155058 4.125739 3.169515 4.522613 42 H 3.386795 7.796950 4.661531 6.930389 6.062986 43 H 2.135597 7.884386 3.962096 6.556523 4.572166 44 H 2.821550 5.160971 2.696456 3.633613 2.562773 45 H 4.113805 4.605195 3.796817 2.539768 3.070238 46 H 4.258956 7.389617 6.179872 2.648061 3.061398 47 H 4.432719 8.586352 6.758263 3.889287 2.512529 48 H 3.076797 7.833456 5.640703 3.743057 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726913 2.457402 0.000000 39 H 6.291849 4.957326 4.303443 0.000000 40 H 4.747468 4.298085 4.956549 2.472127 0.000000 41 H 8.219346 8.790195 10.065172 7.333034 5.455576 42 H 11.095112 12.212105 13.878810 11.571695 9.507920 43 H 9.719358 11.123952 13.085608 11.529304 9.238719 44 H 5.985863 7.000228 8.945405 8.242337 6.075923 45 H 4.836275 5.447281 7.241116 6.598874 4.561224 46 H 5.816743 6.899191 8.475811 6.380839 4.040744 47 H 5.393041 7.007446 8.908438 7.556034 5.157832 48 H 6.714308 8.125864 9.936824 8.085844 5.700278 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518512 0.000000 44 H 4.475559 5.984485 4.538688 0.000000 45 H 4.538521 7.176789 6.087472 1.771964 0.000000 46 H 3.518033 6.436024 6.082751 4.762082 4.411234 47 H 4.911890 6.909442 6.005993 4.907004 4.852954 48 H 3.563893 5.172198 4.573852 4.424169 4.756209 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319159 0.0729739 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4785662920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4361101755 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000011 -0.000007 0.000010 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2932 913. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000002012 0.000001018 2 9 0.000000435 0.000001624 0.000001313 3 9 -0.000002065 -0.000000359 -0.000000430 4 8 -0.000000872 -0.000000468 -0.000000033 5 7 0.000001653 -0.000000096 -0.000000577 6 7 0.000001472 -0.000001125 -0.000000669 7 7 0.000001226 -0.000001984 -0.000000562 8 7 0.000000028 -0.000000040 0.000000304 9 7 -0.000000414 -0.000003008 -0.000001905 10 6 0.000002340 -0.000001540 -0.000000154 11 6 0.000002182 -0.000000174 0.000000122 12 6 0.000001096 0.000000418 0.000000639 13 6 0.000000333 0.000000472 0.000000078 14 6 -0.000000738 0.000000711 0.000000837 15 6 -0.000001441 0.000001749 0.000000452 16 6 -0.000000902 0.000001246 0.000000749 17 6 0.000000079 0.000001145 0.000000848 18 6 0.000000311 0.000000868 -0.000000116 19 6 -0.000000258 -0.000002863 -0.000002178 20 6 0.000000226 -0.000000385 0.000000087 21 6 0.000000675 -0.000000357 -0.000000080 22 6 0.000000957 -0.000001194 -0.000001035 23 6 -0.000000011 -0.000001360 -0.000001041 24 6 -0.000000624 -0.000001609 -0.000000389 25 6 -0.000000800 -0.000001172 -0.000000741 26 6 -0.000000104 0.000000364 0.000000300 27 6 -0.000000726 -0.000000042 -0.000000421 28 6 -0.000000543 -0.000000147 -0.000000234 29 6 -0.000000652 0.000000741 0.000000232 30 6 -0.000000413 0.000001312 0.000000835 31 6 -0.000000484 0.000001494 0.000000858 32 1 0.000002472 -0.000002400 -0.000001015 33 1 0.000001941 -0.000000259 0.000000753 34 1 -0.000000341 -0.000000231 -0.000000441 35 1 -0.000000475 0.000001818 0.000000953 36 1 0.000000438 0.000001416 0.000001117 37 1 0.000000824 0.000000206 0.000000231 38 1 0.000000875 -0.000001190 -0.000000510 39 1 -0.000001112 -0.000002266 -0.000001644 40 1 -0.000001028 -0.000000855 -0.000000909 41 1 -0.000001117 -0.000000448 -0.000000658 42 1 -0.000000990 0.000000870 0.000000305 43 1 -0.000000106 0.000001884 0.000001105 44 1 0.000001426 0.000000928 0.000000658 45 1 0.000001203 0.000000179 0.000000677 46 1 -0.000002022 0.000000732 0.000000047 47 1 -0.000002091 0.000001855 0.000000755 48 1 -0.000001884 0.000001530 0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003008 RMS 0.000001105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000710 RMS 0.000000189 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 DE= -1.36D-12 DEPred=-6.43D-12 R= 2.12D-01 Trust test= 2.12D-01 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00272 0.00342 0.00439 0.00664 Eigenvalues --- 0.00868 0.01095 0.01265 0.01461 0.01473 Eigenvalues --- 0.01724 0.01854 0.01916 0.01989 0.02050 Eigenvalues --- 0.02081 0.02136 0.02149 0.02167 0.02186 Eigenvalues --- 0.02197 0.02218 0.02237 0.02246 0.02310 Eigenvalues --- 0.02342 0.02410 0.02451 0.02514 0.02652 Eigenvalues --- 0.02948 0.03430 0.03951 0.04253 0.04698 Eigenvalues --- 0.04889 0.05131 0.05242 0.05487 0.05573 Eigenvalues --- 0.05621 0.05766 0.06239 0.06609 0.07163 Eigenvalues --- 0.08056 0.08604 0.09103 0.09257 0.11930 Eigenvalues --- 0.13090 0.13670 0.13936 0.14840 0.15087 Eigenvalues --- 0.15467 0.15681 0.15744 0.15892 0.15895 Eigenvalues --- 0.15971 0.16007 0.16117 0.16324 0.17083 Eigenvalues --- 0.18092 0.19097 0.19836 0.20179 0.20830 Eigenvalues --- 0.21503 0.21795 0.22085 0.22498 0.22900 Eigenvalues --- 0.23035 0.23337 0.23926 0.24133 0.24846 Eigenvalues --- 0.25080 0.25311 0.25909 0.26973 0.27382 Eigenvalues --- 0.27882 0.28593 0.29711 0.30891 0.31538 Eigenvalues --- 0.32391 0.32915 0.33380 0.33810 0.34377 Eigenvalues --- 0.34498 0.34541 0.34869 0.35236 0.35311 Eigenvalues --- 0.35415 0.35517 0.35524 0.35557 0.35675 Eigenvalues --- 0.35786 0.35920 0.36158 0.36398 0.36889 Eigenvalues --- 0.37461 0.38774 0.39393 0.40687 0.41865 Eigenvalues --- 0.42084 0.42564 0.43247 0.45402 0.45841 Eigenvalues --- 0.46235 0.46569 0.47389 0.48023 0.48046 Eigenvalues --- 0.48231 0.49334 0.49485 0.50419 0.51290 Eigenvalues --- 0.52293 0.53016 0.54456 0.55423 0.59896 Eigenvalues --- 0.63151 0.66503 1.27111 Eigenvalue 1 is 4.84D-07 Eigenvector: D13 D52 D7 D15 D50 1 0.24264 0.22024 0.19258 0.19007 0.18831 D16 D61 D60 D12 D9 1 0.18179 -0.17876 -0.17438 0.17001 -0.16426 En-DIIS/RFO-DIIS IScMMF= 0 using points: 93 92 91 90 89 RFO step: Lambda=-2.20605294D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.07041 0.99394 0.17572 -0.16100 -0.07908 Iteration 1 RMS(Cart)= 0.00002102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24658 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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-0.00001 0.00000 -0.00001 3.10869 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00193 0.00000 0.00000 0.00001 0.00001 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00239 0.00000 0.00000 0.00000 0.00000 0.00239 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00001 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.564900D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992897 7.927623 6.677157 2 9 0 -2.007189 10.812281 2.835672 3 9 0 2.411855 9.469719 -0.000265 4 8 0 1.072980 8.393441 4.471010 5 7 0 1.117299 11.169546 5.084510 6 7 0 2.151593 10.906390 5.915081 7 7 0 2.699983 12.550452 4.462612 8 7 0 -0.511357 7.358186 6.486193 9 7 0 3.789771 4.282000 11.978699 10 6 0 3.071514 11.759017 5.503608 11 6 0 1.464424 12.145016 4.227298 12 6 0 -0.104898 10.396100 5.145241 13 6 0 -0.064510 9.169003 4.193331 14 6 0 -1.365194 8.319379 4.372090 15 6 0 -1.373707 7.104165 3.433479 16 6 0 -1.499351 7.859258 5.800293 17 6 0 -2.209251 7.235651 8.040484 18 6 0 -0.890924 7.007124 7.765300 19 6 0 2.997859 4.744367 11.268519 20 6 0 0.109714 6.429044 8.681394 21 6 0 -0.108378 6.398542 10.064214 22 6 0 0.832837 5.843724 10.916376 23 6 0 2.017537 5.316289 10.389672 24 6 0 2.251320 5.349035 9.010591 25 6 0 1.300645 5.902680 8.167367 26 6 0 0.062352 9.652418 2.751265 27 6 0 1.187876 9.325582 1.997007 28 6 0 1.313103 9.799864 0.701454 29 6 0 0.352726 10.600433 0.105758 30 6 0 -0.775811 10.932664 0.846855 31 6 0 -0.899423 10.457765 2.141267 32 1 0 4.042490 11.816302 5.974910 33 1 0 0.795180 12.524362 3.468588 34 1 0 0.904890 7.946712 5.320336 35 1 0 -2.219822 8.956937 4.135778 36 1 0 -2.757763 7.022030 8.945703 37 1 0 -1.011561 6.825675 10.485807 38 1 0 0.658249 5.825580 11.985931 39 1 0 3.170057 4.940556 8.605521 40 1 0 1.475481 5.924354 7.098216 41 1 0 1.961238 8.705607 2.429991 42 1 0 0.485202 10.954019 -0.909459 43 1 0 -1.559181 11.555920 0.432595 44 1 0 -0.946173 11.045181 4.900579 45 1 0 -0.210386 10.061375 6.177531 46 1 0 -0.494485 6.482318 3.614600 47 1 0 -2.270273 6.502748 3.599896 48 1 0 -1.365006 7.426570 2.389904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904067 0.000000 3 F 8.727965 5.419683 0.000000 4 O 4.649239 4.244120 4.789913 0.000000 5 N 5.471773 3.866179 5.515454 2.843432 0.000000 6 N 5.993296 5.175624 6.092872 3.092517 1.352355 7 N 7.660525 5.275002 5.430581 4.464073 2.190559 8 N 2.553187 5.243528 7.421448 2.764569 4.375352 9 N 9.348877 12.642953 13.126564 8.980551 10.104961 10 C 7.268691 5.814415 5.997387 4.048147 2.083764 11 C 6.607262 3.970504 5.091869 3.779806 1.344191 12 C 4.096423 3.020932 5.802454 2.419220 1.447644 13 C 4.035575 2.884025 4.879453 1.404452 2.488583 14 C 2.848898 2.997883 5.891254 2.441303 3.846266 15 C 3.717701 3.809041 5.631779 2.953808 5.045626 16 C 1.733275 4.215119 7.178969 2.944356 4.279861 17 C 1.718019 6.318479 9.539357 4.985445 5.939633 18 C 2.539619 6.326650 8.790719 4.078129 5.342785 19 C 8.191635 11.531825 12.233473 7.951542 9.113803 20 C 3.986088 7.607004 9.482445 4.744899 6.035326 21 C 4.704327 8.679769 10.820233 6.054680 7.004442 22 C 6.078639 9.902024 11.610951 6.935522 7.902908 23 C 6.760642 10.171886 11.196306 6.737330 7.950836 24 C 6.292523 9.279633 9.909659 5.591484 7.111854 25 C 4.975502 7.966989 8.981580 4.463045 6.105530 26 C 5.265177 2.373901 3.622770 2.358796 2.976344 27 C 6.429382 3.622440 2.346913 2.646276 3.596923 28 C 7.599733 4.074827 1.344865 4.030538 4.596253 29 C 7.843493 3.614762 2.351546 4.944189 5.069164 30 C 6.923739 2.342259 3.608190 4.795851 4.647333 31 C 5.599870 1.354631 4.065337 3.685039 3.638198 32 H 8.069179 6.889231 6.623303 4.774482 3.125356 33 H 6.765682 3.344410 4.896675 4.259875 2.133188 34 H 4.127236 4.781762 5.735790 0.974256 3.238424 35 H 2.848814 2.275475 6.230749 3.357448 4.114864 36 H 2.453913 7.229235 10.618215 6.047994 6.864897 37 H 4.432358 8.683827 11.343212 6.555988 7.250880 38 H 6.777354 10.756346 12.650050 7.952354 8.740612 39 H 7.114996 9.724823 9.754371 5.780513 7.443900 40 H 4.914955 7.361392 7.989671 3.627755 5.629861 41 H 6.571691 4.511216 2.587097 2.247712 3.718830 42 H 8.877667 4.500901 2.596492 5.987611 6.031058 43 H 7.363058 2.555091 4.506520 5.765270 5.380812 44 H 4.130917 2.333204 6.146276 3.360541 2.075383 45 H 3.541877 3.867865 6.737312 2.709473 2.045845 46 H 4.208352 4.652266 5.517122 2.615870 5.169970 47 H 3.467274 4.384670 6.609570 3.938388 5.954724 48 H 4.613201 3.474787 4.914474 3.348077 5.237615 6 7 8 9 10 6 N 0.000000 7 N 2.261269 0.000000 8 N 4.472944 6.431735 0.000000 9 N 9.128726 11.227043 7.624320 0.000000 10 C 1.320052 1.359440 5.759319 9.917081 0.000000 11 C 2.203407 1.321498 5.649784 11.283549 2.088229 12 C 2.438197 3.602024 3.345487 9.962270 3.474991 13 C 3.300613 4.375972 2.955664 9.967459 4.273130 14 C 4.630468 5.868206 2.474340 10.036662 5.726763 15 C 5.748305 6.878671 3.182332 10.375303 6.761144 16 C 4.756847 6.436700 1.302944 8.885060 6.015725 17 C 6.083471 8.071484 2.305142 7.760274 7.401557 18 C 5.280578 7.384500 1.379649 6.862065 6.587614 19 C 8.206461 10.360698 6.482074 1.159855 9.079920 20 C 5.645209 7.872690 2.463319 5.387471 6.875987 21 C 6.530196 8.781277 3.726331 4.831208 7.723052 22 C 7.237586 9.493024 4.871034 3.508699 8.324687 23 C 7.161646 9.377040 5.079547 2.595298 8.154338 24 C 6.362101 8.529116 4.247547 3.509282 7.352518 25 C 5.552839 7.737973 2.868483 4.832040 6.672950 26 C 3.993383 4.276028 4.420671 11.308430 4.590012 27 C 4.333475 4.331912 5.187565 11.482236 4.665398 28 C 5.395310 4.861633 6.538628 12.796756 5.476400 29 C 6.089151 5.319245 7.208936 13.881736 6.153933 30 C 5.852974 5.269923 6.681988 13.747503 6.096730 31 C 4.873565 4.766939 5.351296 12.526121 5.363481 32 H 2.099288 2.151359 6.393257 9.637171 1.080834 33 H 3.231566 2.148730 6.123917 12.219906 3.147817 34 H 3.266142 5.015224 1.926485 8.129358 4.388794 35 H 5.106424 6.101201 3.316521 10.930767 6.141730 36 H 6.955192 8.969311 3.347914 7.718616 8.262417 37 H 6.895601 9.100961 4.065794 5.634873 8.113671 38 H 8.056049 10.295285 5.827862 3.491292 9.113179 39 H 6.623210 8.677279 4.887668 3.492288 7.491527 40 H 5.165038 7.235398 2.525465 5.645563 6.255668 41 H 4.126201 4.411363 4.937818 10.681276 4.472487 42 H 7.025202 6.026027 8.283647 14.884241 6.961641 43 H 6.652021 5.947320 7.440763 14.657207 6.870207 44 H 3.262611 3.968893 4.036976 10.875182 4.124926 45 H 2.522276 4.196033 2.737351 9.113506 3.755932 46 H 5.645030 6.909848 3.002245 9.651653 6.642910 47 H 6.656204 7.875434 3.486584 10.576398 7.732217 48 H 6.074743 6.861081 4.184851 11.331595 6.938873 11 12 13 14 15 11 C 0.000000 12 C 2.522716 0.000000 13 C 3.345959 1.553554 0.000000 14 C 4.760588 2.549289 1.563840 0.000000 15 C 5.839119 3.921331 2.560260 1.535516 0.000000 16 C 5.442977 2.968023 2.521216 1.506477 2.487521 17 C 7.220674 4.774847 4.810234 3.917143 4.684007 18 C 6.668062 4.355193 4.256248 3.668899 4.359721 19 C 10.329560 8.891778 8.888970 8.909414 9.277235 20 C 7.372010 5.318643 5.261220 4.931411 5.495174 21 C 8.340578 6.338515 6.491891 6.137546 6.787165 22 C 9.211348 7.410092 7.553942 7.334022 7.902613 23 C 9.214786 7.603504 7.587685 7.528128 7.942648 24 C 8.347721 6.779791 6.569720 6.589219 6.879352 25 C 7.383611 5.594606 5.322168 5.229842 5.568251 26 C 3.218311 2.512401 1.526217 2.538101 3.003544 27 C 3.605535 3.567723 2.533145 3.629274 3.682371 28 C 4.237241 4.702496 3.806443 4.778983 4.685051 29 C 4.539680 5.064342 4.351014 5.133814 5.126225 30 C 4.232712 4.383395 3.849071 4.427631 4.658917 31 C 3.575768 3.107883 2.562997 3.125094 3.625106 32 H 3.131872 4.461632 5.200929 6.636305 7.615661 33 H 1.080478 2.854962 3.538750 4.813047 5.838137 34 H 4.374193 2.655152 1.924545 2.488238 3.076056 35 H 4.872975 2.750111 2.166485 1.092115 2.154506 36 H 8.144641 5.732848 5.869254 4.953816 5.683922 37 H 8.578741 6.487804 6.781102 6.303470 7.067109 38 H 10.039002 8.262389 8.510315 8.263408 8.883021 39 H 8.601294 7.243054 6.914449 7.064480 7.216441 40 H 6.851198 5.129154 4.619272 4.608398 4.789585 41 H 3.912374 3.807790 2.725391 3.871185 3.833206 42 H 5.363173 6.108918 5.433868 6.185471 6.094097 43 H 4.887637 5.066473 4.698355 5.102200 5.371948 44 H 2.733847 1.090371 2.190336 2.808002 4.226911 45 H 3.309071 1.090316 2.180517 2.761837 4.198598 46 H 6.023194 4.220466 2.781742 2.169497 1.092031 47 H 6.795350 4.715414 3.510908 2.171544 1.092350 48 H 5.800468 4.242389 2.824839 2.173976 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431316 0.000000 18 C 2.226560 1.365993 0.000000 19 C 7.734917 6.613675 5.702214 0.000000 20 C 3.596574 2.537514 1.474680 4.227616 0.000000 21 C 4.716939 3.034781 2.503548 3.719591 1.400245 22 C 5.972921 4.411634 3.775464 2.453550 2.420878 23 C 6.316454 5.202727 4.266779 1.435443 2.792173 24 C 5.538480 4.939344 3.764798 2.453809 2.421005 25 C 4.155865 3.756632 2.486851 3.720130 1.399857 26 C 3.866641 6.243139 5.748640 10.259132 6.749727 27 C 4.882241 7.240987 6.555140 10.498785 7.364332 28 C 6.137916 8.534842 7.909175 11.834665 8.745857 29 C 6.585739 8.991405 8.551439 12.880119 9.539448 30 C 5.874171 8.214071 7.955376 12.694356 9.080019 31 C 4.527762 6.848243 6.598238 11.451570 7.747400 32 H 6.811806 8.020799 7.118446 8.895269 7.198217 33 H 5.697800 7.609159 7.193372 11.234725 8.049603 34 H 2.453239 4.195556 3.175787 7.072228 3.772576 35 H 2.120045 4.267279 4.329108 9.790094 5.699088 36 H 3.489721 1.079778 2.208769 6.611385 2.940053 37 H 4.822890 2.753569 2.729218 4.584750 2.161129 38 H 6.859533 5.077145 4.648624 2.675346 3.403678 39 H 6.179927 5.875686 4.633384 2.675762 3.403976 40 H 3.778635 4.023011 2.686497 4.593629 2.150926 41 H 4.904174 7.143625 6.283725 9.740923 6.905861 42 H 7.650932 10.059215 9.629285 13.898790 10.611354 43 H 6.517750 8.773100 8.654864 13.586063 9.854580 44 H 3.356427 5.095772 4.951322 9.788070 6.059553 45 H 2.579353 3.930747 3.508931 8.030042 4.423305 46 H 2.771818 4.805870 4.202487 8.590658 5.102969 47 H 2.697441 4.501077 4.416740 9.468521 5.611719 48 H 3.440352 5.716490 5.412539 10.249810 6.538555 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407578 1.386122 0.000000 26 C 8.006003 9.042612 8.998335 7.905052 6.702840 27 C 8.679151 9.581468 9.338072 8.132294 7.057075 28 C 10.062349 10.964776 10.698609 9.472692 8.421879 29 C 10.818472 11.820585 11.681295 10.510846 9.378537 30 C 10.293854 11.396504 11.419800 10.343453 9.121530 31 C 8.937345 10.064424 10.147888 9.122167 7.867845 32 H 7.956396 8.389973 8.114230 7.365405 6.877173 33 H 9.046787 10.005093 10.067367 9.182563 8.135152 34 H 5.091947 5.978580 5.818529 4.709436 3.527077 35 H 6.793374 8.061472 8.385746 7.534712 6.162458 36 H 2.942625 4.261967 5.272389 5.281480 4.281288 37 H 1.084399 2.133406 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872989 39 H 3.873196 3.408572 2.157006 1.083981 2.147641 40 H 3.395675 3.872704 3.390760 2.142451 1.083569 41 H 8.239369 9.026759 8.651425 7.392903 6.419522 42 H 11.896478 12.887448 12.720157 11.530065 10.419680 43 H 11.021408 12.176230 12.282886 11.252882 9.998220 44 H 6.996876 8.149224 8.469588 7.717658 6.493490 45 H 5.341634 6.429117 6.724702 6.024316 4.851537 46 H 6.461704 7.448860 7.319254 6.159586 4.928099 47 H 6.817041 7.974615 8.117516 7.145032 5.828664 48 H 7.844169 8.946320 8.938187 7.824798 6.542707 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405794 1.385310 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390394 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384309 32 H 5.560196 5.493288 6.270957 7.038440 7.091812 33 H 3.049534 3.542874 3.917673 3.899473 3.446013 34 H 3.196784 3.609138 4.993483 5.876984 5.634953 35 H 2.758421 4.040129 4.998666 5.055704 4.099473 36 H 7.296784 8.316176 9.604996 10.031188 9.209372 37 H 8.304631 9.118485 10.487298 11.129037 10.480092 38 H 10.013932 10.597599 11.981785 12.807461 12.337660 39 H 8.132145 8.174958 9.462316 10.593277 10.567504 40 H 5.898422 6.137866 7.480943 8.486504 8.320517 41 H 2.146028 1.081634 2.146000 3.402901 3.867498 42 H 3.908179 3.404864 2.147681 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752538 3.992733 4.928265 4.987509 4.058863 45 H 3.461348 4.469150 5.690063 6.121609 5.430926 46 H 3.332409 3.678464 4.770734 5.476186 5.248346 47 H 4.010204 4.743042 5.666792 5.990004 5.425570 48 H 2.668770 3.205905 3.956723 4.270988 3.875674 31 32 33 34 35 31 C 0.000000 32 H 6.400387 0.000000 33 H 2.984005 4.162694 0.000000 34 H 4.434796 5.024612 4.939219 0.000000 35 H 2.823829 7.125653 4.718252 3.491069 0.000000 36 H 7.845894 8.834823 8.538024 5.235776 5.212353 37 H 9.101428 8.414153 9.218498 5.622419 6.806250 38 H 10.990946 9.136422 10.836861 6.999299 8.928247 39 H 9.422677 7.413308 9.462676 4.996038 8.072219 40 H 7.124839 6.524293 7.562877 2.752519 5.623866 41 H 3.367017 5.155044 4.125684 3.169524 4.522625 42 H 3.386795 7.796946 4.661476 6.930394 6.062994 43 H 2.135599 7.884400 3.962089 6.556526 4.572168 44 H 2.821533 5.160966 2.696458 3.633613 2.562785 45 H 4.113797 4.605190 3.796819 2.539769 3.070240 46 H 4.258975 7.389627 6.179875 2.648063 3.061398 47 H 4.432719 8.586357 6.758261 3.889294 2.512521 48 H 3.076806 7.833456 5.640697 3.743048 2.474027 36 37 38 39 40 36 H 0.000000 37 H 2.336599 0.000000 38 H 4.726903 2.457403 0.000000 39 H 6.291845 4.957326 4.303442 0.000000 40 H 4.747468 4.298084 4.956549 2.472128 0.000000 41 H 8.219361 8.790212 10.065203 7.333077 5.455607 42 H 11.095115 12.212108 13.878829 11.571733 9.507945 43 H 9.719350 11.123945 13.085616 11.529330 9.238734 44 H 5.985869 7.000234 8.945424 8.242354 6.075927 45 H 4.836272 5.447282 7.241132 6.598888 4.561222 46 H 5.816732 6.899184 8.475805 6.380846 4.040751 47 H 5.393047 7.007453 8.908444 7.556052 5.157854 48 H 6.714308 8.125862 9.936824 8.085849 5.700283 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518510 0.000000 44 H 4.475539 5.984454 4.538669 0.000000 45 H 4.538514 7.176773 6.087462 1.771966 0.000000 46 H 3.518080 6.436070 6.082776 4.762089 4.411233 47 H 4.911920 6.909467 6.005997 4.907008 4.852954 48 H 3.563909 5.172230 4.573870 4.424168 4.756203 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774627 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319175 0.0729737 0.0655464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4780818180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4356256990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000003 0.000006 -0.000013 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1363 257. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3672 3511. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000272 0.000002211 0.000001617 2 9 0.000000492 0.000001789 0.000001295 3 9 -0.000001610 -0.000000582 -0.000000607 4 8 -0.000000427 -0.000000506 -0.000000417 5 7 0.000001314 -0.000000565 0.000000017 6 7 0.000000975 -0.000000370 -0.000001463 7 7 0.000002118 -0.000001280 -0.000000431 8 7 -0.000000461 0.000000213 0.000000911 9 7 -0.000000672 -0.000002325 -0.000002148 10 6 0.000002807 -0.000001970 -0.000000185 11 6 0.000001266 -0.000001629 0.000000577 12 6 0.000001265 0.000000787 0.000001065 13 6 -0.000000119 0.000001016 0.000000451 14 6 0.000000271 0.000001271 0.000000210 15 6 -0.000001666 0.000001513 0.000000123 16 6 0.000000137 0.000000619 0.000001207 17 6 0.000000737 0.000000909 0.000001080 18 6 -0.000000137 0.000000772 -0.000000552 19 6 0.000000678 -0.000003519 -0.000001989 20 6 -0.000000159 -0.000000245 -0.000000707 21 6 0.000000498 -0.000000262 -0.000000116 22 6 0.000000392 -0.000001052 -0.000000834 23 6 -0.000000140 -0.000001574 -0.000000760 24 6 -0.000000822 -0.000001683 -0.000000933 25 6 -0.000000841 -0.000000803 -0.000000740 26 6 -0.000000028 0.000000588 0.000000000 27 6 -0.000001129 -0.000000337 -0.000000191 28 6 -0.000001208 0.000000028 -0.000000429 29 6 -0.000000571 0.000001010 0.000000233 30 6 -0.000000434 0.000001087 0.000001459 31 6 -0.000000299 0.000000994 0.000000053 32 1 0.000002541 -0.000002316 -0.000000974 33 1 0.000001942 0.000000063 0.000000728 34 1 -0.000000535 -0.000000276 -0.000000411 35 1 -0.000000519 0.000002143 0.000000876 36 1 0.000000409 0.000001315 0.000001030 37 1 0.000000788 0.000000125 0.000000342 38 1 0.000000911 -0.000001137 -0.000000440 39 1 -0.000000941 -0.000002285 -0.000001621 40 1 -0.000000978 -0.000000916 -0.000000792 41 1 -0.000001110 -0.000000582 -0.000000527 42 1 -0.000000930 0.000000751 0.000000307 43 1 -0.000000066 0.000001924 0.000001235 44 1 0.000001274 0.000000655 0.000000956 45 1 0.000001193 0.000000493 0.000000307 46 1 -0.000001959 0.000000786 0.000000011 47 1 -0.000002110 0.000001720 0.000000710 48 1 -0.000001866 0.000001433 0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003519 RMS 0.000001128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001114 RMS 0.000000253 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 DE= 1.41D-11 DEPred=-4.56D-11 R=-3.09D-01 Trust test=-3.09D-01 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00248 0.00414 0.00491 0.00720 Eigenvalues --- 0.00850 0.01060 0.01416 0.01492 0.01557 Eigenvalues --- 0.01746 0.01826 0.01928 0.01970 0.02023 Eigenvalues --- 0.02090 0.02113 0.02150 0.02153 0.02185 Eigenvalues --- 0.02200 0.02228 0.02240 0.02249 0.02309 Eigenvalues --- 0.02321 0.02406 0.02528 0.02635 0.02650 Eigenvalues --- 0.02853 0.03253 0.03742 0.04007 0.04616 Eigenvalues --- 0.04909 0.04958 0.05460 0.05526 0.05579 Eigenvalues --- 0.05761 0.06036 0.06232 0.07096 0.07498 Eigenvalues --- 0.08453 0.08695 0.09237 0.09494 0.11843 Eigenvalues --- 0.13103 0.13950 0.14393 0.14840 0.15166 Eigenvalues --- 0.15488 0.15627 0.15799 0.15892 0.15966 Eigenvalues --- 0.15974 0.16014 0.16112 0.16717 0.17514 Eigenvalues --- 0.18064 0.19370 0.19892 0.20474 0.21059 Eigenvalues --- 0.21508 0.22055 0.22147 0.22624 0.22975 Eigenvalues --- 0.23120 0.23785 0.23898 0.24493 0.25113 Eigenvalues --- 0.25253 0.25815 0.26063 0.27032 0.27864 Eigenvalues --- 0.28593 0.29571 0.29695 0.31000 0.32051 Eigenvalues --- 0.32209 0.32969 0.33620 0.34114 0.34328 Eigenvalues --- 0.34475 0.34627 0.34871 0.35144 0.35303 Eigenvalues --- 0.35401 0.35477 0.35523 0.35559 0.35620 Eigenvalues --- 0.35733 0.35943 0.36149 0.36366 0.36830 Eigenvalues --- 0.37846 0.38558 0.38937 0.40471 0.41657 Eigenvalues --- 0.41980 0.42343 0.43041 0.45445 0.45952 Eigenvalues --- 0.46299 0.46492 0.47631 0.47841 0.48093 Eigenvalues --- 0.48813 0.49220 0.50006 0.50034 0.51338 Eigenvalues --- 0.52134 0.53113 0.54484 0.55258 0.60083 Eigenvalues --- 0.63614 0.66174 1.27353 Eigenvalue 1 is 5.01D-06 Eigenvector: A84 A85 D52 D50 D48 1 0.35794 0.27903 0.24956 0.22281 0.21867 D43 D69 D15 D53 D74 1 0.15090 0.15063 0.14596 0.14555 -0.13631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 94 93 92 91 90 RFO step: Lambda=-3.21933304D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.04565 0.05395 0.72657 0.20085 -0.02702 Iteration 1 RMS(Cart)= 0.00001572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24658 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86024 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 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-1.06627 0.00000 0.00000 0.00000 0.00000 -1.06627 D52 -2.13108 0.00000 0.00001 0.00000 0.00001 -2.13107 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00701 0.00000 -0.00001 0.00000 -0.00001 1.00701 D55 3.10350 0.00000 -0.00001 0.00000 -0.00001 3.10349 D56 -1.08916 0.00000 -0.00001 0.00000 -0.00001 -1.08917 D57 -1.13157 0.00000 -0.00001 0.00000 -0.00001 -1.13158 D58 0.96491 0.00000 -0.00001 0.00000 -0.00001 0.96490 D59 3.05544 0.00000 -0.00001 0.00000 -0.00001 3.05543 D60 3.08498 0.00000 -0.00001 0.00000 -0.00001 3.08497 D61 -1.10172 0.00000 -0.00001 0.00000 -0.00001 -1.10174 D62 0.98880 0.00000 -0.00001 0.00000 -0.00001 0.98879 D63 2.36967 0.00000 -0.00001 0.00000 -0.00001 2.36966 D64 -0.78749 0.00000 -0.00001 0.00000 -0.00001 -0.78750 D65 -1.76459 0.00000 -0.00001 0.00000 -0.00001 -1.76460 D66 1.36143 0.00000 -0.00001 0.00000 -0.00001 1.36142 D67 0.30964 0.00000 -0.00001 0.00000 -0.00001 0.30963 D68 -2.84752 0.00000 -0.00001 0.00000 -0.00001 -2.84753 D69 -0.01466 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13800 0.00000 -0.00001 0.00000 0.00000 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14158 0.00000 0.00001 0.00000 0.00000 3.14158 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13508 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10963 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02719 0.00000 -0.00001 0.00000 -0.00001 0.02718 D103 0.00175 0.00000 0.00001 0.00000 0.00001 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02217 0.00000 0.00001 0.00000 0.00001 -0.02217 D106 3.10869 0.00000 0.00000 0.00000 0.00000 3.10870 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 -0.00001 0.00000 -0.00001 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 -0.00001 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.066145D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927638 6.677166 2 9 0 -2.007182 10.812283 2.835666 3 9 0 2.411860 9.469683 -0.000256 4 8 0 1.072982 8.393455 4.471029 5 7 0 1.117288 11.169565 5.084517 6 7 0 2.151589 10.906411 5.915078 7 7 0 2.699968 12.550470 4.462605 8 7 0 -0.511362 7.358186 6.486195 9 7 0 3.789778 4.281997 11.978684 10 6 0 3.071508 11.759035 5.503597 11 6 0 1.464407 12.145032 4.227302 12 6 0 -0.104905 10.396113 5.145250 13 6 0 -0.064508 9.169015 4.193342 14 6 0 -1.365191 8.319387 4.372095 15 6 0 -1.373697 7.104175 3.433481 16 6 0 -1.499353 7.859264 5.800298 17 6 0 -2.209252 7.235657 8.040490 18 6 0 -0.890928 7.007124 7.765301 19 6 0 2.997864 4.744353 11.268499 20 6 0 0.109710 6.429039 8.681390 21 6 0 -0.108376 6.398538 10.064211 22 6 0 0.832841 5.843716 10.916369 23 6 0 2.017537 5.316276 10.389659 24 6 0 2.251312 5.349020 9.010577 25 6 0 1.300636 5.902670 8.167357 26 6 0 0.062358 9.652420 2.751273 27 6 0 1.187880 9.325571 1.997018 28 6 0 1.313109 9.799840 0.701461 29 6 0 0.352736 10.600408 0.105758 30 6 0 -0.775801 10.932647 0.846850 31 6 0 -0.899416 10.457760 2.141265 32 1 0 4.042489 11.816321 5.974891 33 1 0 0.795156 12.524382 3.468599 34 1 0 0.904885 7.946722 5.320351 35 1 0 -2.219820 8.956945 4.135779 36 1 0 -2.757763 7.022033 8.945708 37 1 0 -1.011555 6.825674 10.485809 38 1 0 0.658260 5.825573 11.985925 39 1 0 3.170045 4.940537 8.605502 40 1 0 1.475467 5.924344 7.098206 41 1 0 1.961240 8.705598 2.430009 42 1 0 0.485214 10.953984 -0.909462 43 1 0 -1.559169 11.555901 0.432584 44 1 0 -0.946183 11.045189 4.900586 45 1 0 -0.210392 10.061391 6.177540 46 1 0 -0.494469 6.482335 3.614599 47 1 0 -2.270258 6.502749 3.599899 48 1 0 -1.365001 7.426580 2.389906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904073 0.000000 3 F 8.727959 5.419683 0.000000 4 O 4.649237 4.244119 4.789911 0.000000 5 N 5.471769 3.866173 5.515471 2.843433 0.000000 6 N 5.993297 5.175617 6.092873 3.092510 1.352354 7 N 7.660521 5.274986 5.430596 4.464070 2.190559 8 N 2.553187 5.243532 7.421435 2.764565 4.375364 9 N 9.348876 12.642949 13.126528 8.980532 10.104966 10 C 7.268692 5.814404 5.997388 4.048140 2.083766 11 C 6.607255 3.970491 5.091896 3.779808 1.344190 12 C 4.096418 3.020933 5.802466 2.419221 1.447644 13 C 4.035574 2.884024 4.879453 1.404452 2.488581 14 C 2.848903 2.997882 5.891243 2.441303 3.846266 15 C 3.717713 3.809036 5.631751 2.953809 5.045624 16 C 1.733276 4.215122 7.178959 2.944354 4.279866 17 C 1.718019 6.318487 9.539347 4.985440 5.939637 18 C 2.539618 6.326655 8.790704 4.078123 5.342794 19 C 8.191634 11.531823 12.233437 7.951523 9.113811 20 C 3.986087 7.607007 9.482425 4.744889 6.035338 21 C 4.704327 8.679774 10.820213 6.054667 7.004449 22 C 6.078639 9.902027 11.610927 6.935506 7.902916 23 C 6.760641 10.171886 11.196276 6.737314 7.950847 24 C 6.292520 9.279630 9.909629 5.591471 7.111870 25 C 4.975499 7.966988 8.981554 4.463035 6.105547 26 C 5.265178 2.373901 3.622769 2.358795 2.976346 27 C 6.429378 3.622440 2.346912 2.646274 3.596935 28 C 7.599729 4.074827 1.344865 4.030536 4.596267 29 C 7.843492 3.614762 2.351546 4.944187 5.069173 30 C 6.923740 2.342259 3.608190 4.795849 4.647337 31 C 5.599873 1.354631 4.065336 3.685038 3.638199 32 H 8.069183 6.889219 6.623296 4.774472 3.125357 33 H 6.765671 3.344396 4.896720 4.259883 2.133187 34 H 4.127230 4.781761 5.735785 0.974256 3.238433 35 H 2.848819 2.275475 6.230741 3.357448 4.114861 36 H 2.453914 7.229245 10.618205 6.047988 6.864900 37 H 4.432359 8.683836 11.343196 6.555975 7.250884 38 H 6.777355 10.756351 12.650026 7.952338 8.740617 39 H 7.114993 9.724819 9.754336 5.780501 7.443920 40 H 4.914950 7.361388 7.989644 3.627749 5.629882 41 H 6.571685 4.511215 2.587097 2.247709 3.718843 42 H 8.877666 4.500901 2.596492 5.987609 6.031068 43 H 7.363061 2.555090 4.506521 5.765268 5.380813 44 H 4.130908 2.333207 6.146293 3.360541 2.075383 45 H 3.541873 3.867869 6.737321 2.709472 2.045846 46 H 4.208368 4.652257 5.517080 2.615866 5.169965 47 H 3.467288 4.384672 6.609541 3.938387 5.954723 48 H 4.613209 3.474778 4.914450 3.348086 5.237616 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472961 6.431747 0.000000 9 N 9.128737 11.227056 7.624314 0.000000 10 C 1.320052 1.359440 5.759334 9.917094 0.000000 11 C 2.203405 1.321499 5.649793 11.283555 2.088229 12 C 2.438197 3.602023 3.345496 9.962268 3.474992 13 C 3.300607 4.375965 2.955665 9.967448 4.273122 14 C 4.630468 5.868200 2.474339 10.036654 5.726760 15 C 5.748301 6.878661 3.182328 10.375291 6.761136 16 C 4.756854 6.436702 1.302944 8.885055 6.015731 17 C 6.083482 8.071490 2.305141 7.760273 7.401568 18 C 5.280594 7.384512 1.379647 6.862064 6.587629 19 C 8.206476 10.360714 6.482069 1.159855 9.079939 20 C 5.645229 7.872706 2.463316 5.387470 6.876008 21 C 6.530211 8.781290 3.726328 4.831206 7.723069 22 C 7.237602 9.493039 4.871030 3.508697 8.324706 23 C 7.161665 9.377060 5.079542 2.595298 8.154361 24 C 6.362126 8.529140 4.247542 3.509284 7.352545 25 C 5.552864 7.737995 2.868478 4.832041 6.672977 26 C 3.993375 4.276019 4.420668 11.308413 4.590000 27 C 4.333472 4.331916 5.187556 11.482210 4.665394 28 C 5.395309 4.861640 6.538618 12.796728 5.476397 29 C 6.089147 5.319244 7.208929 13.881713 6.153926 30 C 5.852969 5.269915 6.681985 13.747487 6.096721 31 C 4.873560 4.766929 5.351296 12.526109 5.363472 32 H 2.099289 2.151360 6.393274 9.637190 1.080834 33 H 3.231563 2.148729 6.123925 12.219910 3.147817 34 H 3.266149 5.015231 1.926480 8.129343 4.388800 35 H 5.106422 6.101192 3.316522 10.930763 6.141726 36 H 6.955203 8.969318 3.347913 7.718616 8.262429 37 H 6.895612 9.100971 4.065792 5.634871 8.113685 38 H 8.056061 10.295298 5.827859 3.491287 9.113194 39 H 6.623238 8.677307 4.887663 3.492291 7.491558 40 H 5.165067 7.235422 2.525459 5.645565 6.255697 41 H 4.126199 4.411372 4.937806 10.681245 4.472484 42 H 7.025199 6.026027 8.283639 14.884215 6.961635 43 H 6.652015 5.947308 7.440761 14.657194 6.870197 44 H 3.262614 3.968894 4.036981 10.875181 4.124930 45 H 2.522281 4.196035 2.737365 9.113508 3.755937 46 H 5.645022 6.909834 3.002243 9.651641 6.642897 47 H 6.656202 7.875426 3.486574 10.576380 7.732211 48 H 6.074740 6.861071 4.184849 11.331585 6.938865 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345955 1.553555 0.000000 14 C 4.760583 2.549290 1.563840 0.000000 15 C 5.839112 3.921332 2.560260 1.535516 0.000000 16 C 5.442977 2.968026 2.521217 1.506478 2.487523 17 C 7.220675 4.774848 4.810233 3.917146 4.684012 18 C 6.668069 4.355197 4.256246 3.668897 4.359719 19 C 10.329570 8.891780 8.888960 8.909406 9.277220 20 C 7.372021 5.318649 5.261216 4.931407 5.495167 21 C 8.340585 6.338517 6.491885 6.137543 6.787160 22 C 9.211356 7.410094 7.553935 7.334018 7.902606 23 C 9.214799 7.603508 7.587678 7.528121 7.942636 24 C 8.347738 6.779798 6.569713 6.589210 6.879336 25 C 7.383627 5.594614 5.322163 5.229835 5.568236 26 C 3.218310 2.512406 1.526217 2.538097 3.003534 27 C 3.605550 3.567733 2.533145 3.629265 3.682351 28 C 4.237260 4.702507 3.806443 4.778974 4.685027 29 C 4.539692 5.064352 4.351015 5.133806 5.126204 30 C 4.232714 4.383403 3.849071 4.427625 4.658899 31 C 3.575765 3.107889 2.562997 3.125090 3.625093 32 H 3.131873 4.461633 5.200921 6.636302 7.615652 33 H 1.080478 2.854960 3.538752 4.813043 5.838133 34 H 4.374200 2.655156 1.924545 2.488235 3.076053 35 H 4.872967 2.750110 2.166485 1.092115 2.154507 36 H 8.144643 5.732849 5.869254 4.953819 5.683928 37 H 8.578745 6.487805 6.781097 6.303470 7.067109 38 H 10.039007 8.262390 8.510308 8.263405 8.883015 39 H 8.601314 7.243063 6.914443 7.064470 7.216421 40 H 6.851217 5.129164 4.619269 4.608389 4.789566 41 H 3.912392 3.807799 2.725391 3.871176 3.833187 42 H 5.363185 6.108928 5.433868 6.185463 6.094074 43 H 4.887634 5.066479 4.698355 5.102195 5.371932 44 H 2.733846 1.090371 2.190336 2.808000 4.226908 45 H 3.309070 1.090316 2.180518 2.761842 4.198603 46 H 6.023184 4.220464 2.781737 2.169497 1.092031 47 H 6.795345 4.715417 3.510909 2.171545 1.092350 48 H 5.800462 4.242392 2.824843 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734912 6.613675 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227616 0.000000 21 C 4.716937 3.034782 2.503548 3.719592 1.400245 22 C 5.972918 4.411634 3.775464 2.453552 2.420878 23 C 6.316450 5.202727 4.266777 1.435443 2.792172 24 C 5.538475 4.939342 3.764796 2.453808 2.421005 25 C 4.155860 3.756629 2.486849 3.720129 1.399857 26 C 3.866640 6.243138 5.748637 10.259116 6.749720 27 C 4.882235 7.240980 6.555130 10.498760 7.364318 28 C 6.137909 8.534835 7.909165 11.834638 8.745842 29 C 6.585734 8.991402 8.551433 12.880096 9.539437 30 C 5.874169 8.214072 7.955373 12.694342 9.080013 31 C 4.527762 6.848246 6.598238 11.451559 7.747397 32 H 6.811813 8.020814 7.118465 8.895294 7.198243 33 H 5.697799 7.609157 7.193376 11.234732 8.049611 34 H 2.453235 4.195548 3.175779 7.072213 3.772566 35 H 2.120047 4.267284 4.329109 9.790090 5.699088 36 H 3.489722 1.079778 2.208768 6.611386 2.940052 37 H 4.822890 2.753570 2.729219 4.584751 2.161129 38 H 6.859532 5.077147 4.648624 2.675348 3.403678 39 H 6.179921 5.875684 4.633382 2.675759 3.403976 40 H 3.778628 4.023008 2.686494 4.593628 2.150926 41 H 4.904165 7.143614 6.283710 9.740891 6.905842 42 H 7.650927 10.059212 9.629278 13.898765 10.611343 43 H 6.517749 8.773104 8.654863 13.586051 9.854576 44 H 3.356426 5.095770 4.951324 9.788072 6.059557 45 H 2.579360 3.930750 3.508940 8.030048 4.423315 46 H 2.771823 4.805880 4.202489 8.590643 5.102964 47 H 2.697440 4.501080 4.416732 9.468500 5.611705 48 H 3.440354 5.716494 5.412537 10.249797 6.538550 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.005996 9.042603 8.998323 7.905040 6.702830 27 C 8.679136 9.581450 9.338051 8.132272 7.057057 28 C 10.062335 10.964758 10.698586 9.472668 8.421859 29 C 10.818463 11.820573 11.681277 10.510827 9.378521 30 C 10.293850 11.396498 11.419789 10.343440 9.121518 31 C 8.937343 10.064421 10.147880 9.122157 7.867837 32 H 7.956418 8.389997 8.114259 7.365438 6.877204 33 H 9.046791 10.005098 10.067377 9.182577 8.135165 34 H 5.091933 5.978565 5.818516 4.709426 3.527069 35 H 6.793376 8.061473 8.385743 7.534706 6.162453 36 H 2.942626 4.261969 5.272390 5.281479 4.281286 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395675 3.872704 3.390760 2.142451 1.083569 41 H 8.239349 9.026735 8.651398 7.392877 6.419499 42 H 11.896468 12.887435 12.720138 11.530044 10.419661 43 H 11.021408 12.176227 12.282878 11.252871 9.998211 44 H 6.996879 8.149227 8.469593 7.717664 6.493496 45 H 5.341640 6.429123 6.724710 6.024328 4.851550 46 H 6.461702 7.448854 7.319242 6.159569 4.928085 47 H 6.817032 7.974602 8.117496 7.145007 5.828641 48 H 7.844166 8.946314 8.938176 7.824785 6.542695 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720508 2.394061 1.384308 32 H 5.560182 5.493278 6.270947 7.038427 7.091799 33 H 3.049543 3.542904 3.917711 3.899501 3.446026 34 H 3.196782 3.609134 4.993480 5.876981 5.634951 35 H 2.758420 4.040124 4.998660 5.055698 4.099469 36 H 7.296784 8.316170 9.604990 10.031187 9.209375 37 H 8.304627 9.118473 10.487287 11.129033 10.480092 38 H 10.013923 10.597581 11.981768 12.807450 12.337655 39 H 8.132131 8.174935 9.462289 10.593254 10.567487 40 H 5.898411 6.137846 7.480921 8.486485 8.320502 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908179 3.404864 2.147680 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752546 3.992745 4.928280 4.987524 4.058876 45 H 3.461352 4.469157 5.690072 6.121617 5.430933 46 H 3.332391 3.678432 4.770698 5.476153 5.248320 47 H 4.010199 4.743023 5.666769 5.989986 5.425558 48 H 2.668764 3.205890 3.956701 4.270965 3.875653 31 32 33 34 35 31 C 0.000000 32 H 6.400375 0.000000 33 H 2.984010 4.162694 0.000000 34 H 4.434794 5.024617 4.939230 0.000000 35 H 2.823826 7.125649 4.718243 3.491067 0.000000 36 H 7.845898 8.834839 8.538021 5.235768 5.212359 37 H 9.101430 8.414172 9.218498 5.622406 6.806254 38 H 10.990943 9.136443 10.836864 6.999284 8.928249 39 H 9.422666 7.413345 9.462694 4.996030 8.072212 40 H 7.124829 6.524326 7.562894 2.752516 5.623858 41 H 3.367017 5.155035 4.125716 3.169519 4.522620 42 H 3.386795 7.796932 4.661505 6.930391 6.062989 43 H 2.135598 7.884387 3.962094 6.556523 4.572164 44 H 2.821544 5.160972 2.696454 3.633614 2.562780 45 H 4.113803 4.605197 3.796816 2.539773 3.070243 46 H 4.258956 7.389613 6.179869 2.648058 3.061398 47 H 4.432712 8.586350 6.758259 3.889286 2.512527 48 H 3.076791 7.833447 5.640695 3.743052 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.726906 2.457404 0.000000 39 H 6.291843 4.957326 4.303442 0.000000 40 H 4.747465 4.298084 4.956549 2.472128 0.000000 41 H 8.219350 8.790195 10.065179 7.333049 5.455585 42 H 11.095113 12.212103 13.878817 11.571708 9.507924 43 H 9.719355 11.123949 13.085615 11.529315 9.238721 44 H 5.985868 7.000235 8.945426 8.242361 6.075933 45 H 4.836275 5.447284 7.241135 6.598902 4.561239 46 H 5.816743 6.899187 8.475801 6.380824 4.040732 47 H 5.393051 7.007451 8.908435 7.556022 5.157825 48 H 6.714312 8.125863 9.936819 8.085833 5.700268 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475550 5.984470 4.538680 0.000000 45 H 4.538519 7.176782 6.087469 1.771965 0.000000 46 H 3.518048 6.436036 6.082753 4.762084 4.411237 47 H 4.911900 6.909448 6.005987 4.907007 4.852960 48 H 3.563899 5.172205 4.573850 4.424166 4.756209 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319168 0.0729737 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4785422496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4360861098 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000014 -0.000001 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3661 3473. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000158 0.000001819 0.000001180 2 9 0.000000445 0.000001814 0.000001248 3 9 -0.000001559 -0.000000497 -0.000000682 4 8 -0.000000476 -0.000000322 -0.000000375 5 7 0.000001607 -0.000000424 -0.000000008 6 7 0.000001691 -0.000001222 -0.000000323 7 7 0.000002088 -0.000001376 -0.000000376 8 7 -0.000000298 0.000000437 0.000000141 9 7 -0.000000117 -0.000003205 -0.000002059 10 6 0.000001987 -0.000001727 -0.000000555 11 6 0.000001828 -0.000000511 0.000000005 12 6 0.000001021 0.000000314 0.000000462 13 6 -0.000000118 0.000000361 0.000000235 14 6 -0.000000533 0.000001195 0.000000690 15 6 -0.000001666 0.000001369 0.000000456 16 6 -0.000000343 0.000001179 0.000000609 17 6 0.000000206 0.000001266 0.000000818 18 6 -0.000000086 0.000000439 0.000000352 19 6 -0.000000138 -0.000002326 -0.000001548 20 6 -0.000000032 -0.000000319 -0.000000211 21 6 0.000000492 -0.000000413 -0.000000093 22 6 0.000000526 -0.000001141 -0.000000622 23 6 -0.000000055 -0.000001787 -0.000001131 24 6 -0.000000587 -0.000001689 -0.000001124 25 6 -0.000000546 -0.000000986 -0.000000736 26 6 -0.000000399 0.000000534 0.000000252 27 6 -0.000000857 -0.000000050 -0.000000221 28 6 -0.000001049 0.000000041 -0.000000196 29 6 -0.000000793 0.000000770 0.000000283 30 6 -0.000000306 0.000001375 0.000000790 31 6 -0.000000147 0.000001266 0.000000829 32 1 0.000002270 -0.000002404 -0.000000984 33 1 0.000001739 -0.000000020 0.000000394 34 1 -0.000000426 -0.000000341 -0.000000286 35 1 -0.000000248 0.000001817 0.000001068 36 1 0.000000426 0.000001448 0.000001007 37 1 0.000000895 0.000000117 0.000000294 38 1 0.000000867 -0.000001147 -0.000000523 39 1 -0.000001015 -0.000002212 -0.000001636 40 1 -0.000000982 -0.000000946 -0.000000846 41 1 -0.000001085 -0.000000602 -0.000000621 42 1 -0.000000974 0.000000833 0.000000289 43 1 -0.000000070 0.000001921 0.000001181 44 1 0.000001364 0.000000914 0.000000857 45 1 0.000001262 0.000000240 0.000000429 46 1 -0.000002042 0.000000789 0.000000037 47 1 -0.000002022 0.000001909 0.000000742 48 1 -0.000001904 0.000001501 0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003205 RMS 0.000001075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000191 RMS 0.000000047 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 90 91 92 93 94 95 DE= 9.55D-12 DEPred=-5.07D-11 R=-1.89D-01 Trust test=-1.89D-01 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00010 0.00180 0.00231 0.00328 Eigenvalues --- 0.00645 0.00737 0.00940 0.01020 0.01123 Eigenvalues --- 0.01443 0.01695 0.01765 0.01848 0.01927 Eigenvalues --- 0.01960 0.01996 0.02060 0.02098 0.02133 Eigenvalues --- 0.02148 0.02165 0.02176 0.02197 0.02233 Eigenvalues --- 0.02244 0.02306 0.02367 0.02452 0.02528 Eigenvalues --- 0.02689 0.02894 0.03133 0.03701 0.04113 Eigenvalues --- 0.04566 0.04740 0.04844 0.05249 0.05288 Eigenvalues --- 0.05393 0.05549 0.06022 0.06188 0.06410 Eigenvalues --- 0.07832 0.08128 0.08552 0.08702 0.11166 Eigenvalues --- 0.12161 0.12597 0.12913 0.14227 0.14540 Eigenvalues --- 0.14983 0.15274 0.15755 0.15795 0.15835 Eigenvalues --- 0.15929 0.15959 0.16023 0.16257 0.16690 Eigenvalues --- 0.17305 0.17824 0.18923 0.19240 0.20261 Eigenvalues --- 0.21348 0.21667 0.22211 0.22370 0.22633 Eigenvalues --- 0.23028 0.23652 0.23893 0.24339 0.24627 Eigenvalues --- 0.24821 0.25059 0.25449 0.26137 0.27468 Eigenvalues --- 0.28379 0.28475 0.28927 0.29288 0.30649 Eigenvalues --- 0.31714 0.32340 0.32936 0.33860 0.34030 Eigenvalues --- 0.34077 0.34323 0.34670 0.34878 0.35080 Eigenvalues --- 0.35258 0.35384 0.35460 0.35479 0.35549 Eigenvalues --- 0.35655 0.35733 0.35816 0.36022 0.36092 Eigenvalues --- 0.36436 0.38193 0.38470 0.39377 0.40674 Eigenvalues --- 0.41481 0.42228 0.42959 0.44404 0.44585 Eigenvalues --- 0.45357 0.46363 0.47273 0.47500 0.47910 Eigenvalues --- 0.48220 0.48607 0.48938 0.49994 0.50293 Eigenvalues --- 0.51266 0.52395 0.53624 0.54419 0.59251 Eigenvalues --- 0.62743 0.63477 1.25626 Eigenvalue 1 is 4.37D-13 Eigenvector: D63 D67 D65 D13 D19 1 0.30677 0.28021 0.27225 0.25064 -0.23110 A85 D12 D17 D18 D64 1 -0.20038 0.19819 -0.19753 -0.19273 0.18804 En-DIIS/RFO-DIIS IScMMF= 0 using points: 95 94 93 92 91 RFO step: Lambda=-2.34125931D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.01441 0.03589 0.00190 0.67306 0.27475 Iteration 1 RMS(Cart)= 0.00002606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54142 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64534 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 -0.00001 0.00000 1.91355 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00001 0.00001 1.86963 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90808 A26 1.92753 0.00000 0.00000 -0.00001 -0.00001 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92664 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89868 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 0.00000 0.00000 0.00000 0.00000 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10974 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07646 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 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0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-7.662010D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927605 6.677143 2 9 0 -2.007171 10.812307 2.835710 3 9 0 2.411811 9.469685 -0.000296 4 8 0 1.072996 8.393459 4.471023 5 7 0 1.117296 11.169557 5.084522 6 7 0 2.151594 10.906391 5.915082 7 7 0 2.699994 12.550432 4.462595 8 7 0 -0.511356 7.358190 6.486193 9 7 0 3.789758 4.282012 11.978712 10 6 0 3.071524 11.759002 5.503594 11 6 0 1.464425 12.145016 4.227302 12 6 0 -0.104898 10.396109 5.145250 13 6 0 -0.064500 9.169011 4.193337 14 6 0 -1.365178 8.319379 4.372085 15 6 0 -1.373670 7.104164 3.433475 16 6 0 -1.499350 7.859256 5.800288 17 6 0 -2.209255 7.235642 8.040476 18 6 0 -0.890926 7.007126 7.765298 19 6 0 2.997846 4.744361 11.268521 20 6 0 0.109710 6.429050 8.681393 21 6 0 -0.108387 6.398544 10.064212 22 6 0 0.832825 5.843721 10.916375 23 6 0 2.017529 5.316292 10.389675 24 6 0 2.251317 5.349048 9.010597 25 6 0 1.300643 5.902693 8.167369 26 6 0 0.062355 9.652424 2.751269 27 6 0 1.187863 9.325570 1.996997 28 6 0 1.313076 9.799849 0.701440 29 6 0 0.352702 10.600430 0.105760 30 6 0 -0.775822 10.932676 0.846872 31 6 0 -0.899421 10.457779 2.141284 32 1 0 4.042508 11.816272 5.974884 33 1 0 0.795179 12.524374 3.468602 34 1 0 0.904901 7.946720 5.320345 35 1 0 -2.219807 8.956933 4.135761 36 1 0 -2.757774 7.022007 8.945688 37 1 0 -1.011576 6.825669 10.485799 38 1 0 0.658234 5.825567 11.985929 39 1 0 3.170057 4.940574 8.605530 40 1 0 1.475483 5.924374 7.098219 41 1 0 1.961223 8.705586 2.429972 42 1 0 0.485168 10.954012 -0.909460 43 1 0 -1.559189 11.555941 0.432623 44 1 0 -0.946173 11.045188 4.900585 45 1 0 -0.210391 10.061380 6.177538 46 1 0 -0.494432 6.482337 3.614592 47 1 0 -2.270222 6.502726 3.599897 48 1 0 -1.364980 7.426570 2.389901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904057 0.000000 3 F 8.727950 5.419683 0.000000 4 O 4.649248 4.244114 4.789925 0.000000 5 N 5.471784 3.866145 5.515496 2.843424 0.000000 6 N 5.993308 5.175588 6.092909 3.092493 1.352354 7 N 7.660535 5.274963 5.430602 4.464036 2.190557 8 N 2.553187 5.243512 7.421445 2.764573 4.375352 9 N 9.348875 12.642928 13.126588 8.980545 10.104959 10 C 7.268705 5.814377 5.997416 4.048110 2.083764 11 C 6.607272 3.970469 5.091907 3.779788 1.344190 12 C 4.096434 3.020900 5.802476 2.419220 1.447642 13 C 4.035581 2.884015 4.879455 1.404453 2.488581 14 C 2.848905 2.997882 5.891228 2.441305 3.846265 15 C 3.717707 3.809064 5.631726 2.953805 5.045621 16 C 1.733275 4.215106 7.178958 2.944364 4.279866 17 C 1.718020 6.318462 9.539351 4.985450 5.939638 18 C 2.539619 6.326629 8.790717 4.078131 5.342784 19 C 8.191633 11.531802 12.233493 7.951537 9.113806 20 C 3.986086 7.606979 9.482449 4.744896 6.035322 21 C 4.704327 8.679743 10.820241 6.054677 7.004440 22 C 6.078639 9.901999 11.610965 6.935518 7.902909 23 C 6.760641 10.171862 11.196322 6.737324 7.950835 24 C 6.292519 9.279609 9.909672 5.591476 7.111849 25 C 4.975497 7.966965 8.981586 4.463039 6.105524 26 C 5.265175 2.373899 3.622768 2.358800 2.976350 27 C 6.429375 3.622439 2.346912 2.646286 3.596953 28 C 7.599721 4.074828 1.344864 4.030549 4.596284 29 C 7.843477 3.614764 2.351545 4.944196 5.069179 30 C 6.923724 2.342261 3.608190 4.795855 4.647331 31 C 5.599862 1.354632 4.065336 3.685042 3.638189 32 H 8.069193 6.889192 6.623324 4.774437 3.125356 33 H 6.765691 3.344382 4.896721 4.259870 2.133187 34 H 4.127243 4.781753 5.735801 0.974258 3.238426 35 H 2.848827 2.275469 6.230712 3.357448 4.114864 36 H 2.453913 7.229219 10.618209 6.048000 6.864907 37 H 4.432356 8.683799 11.343218 6.555985 7.250880 38 H 6.777357 10.756323 12.650068 7.952353 8.740618 39 H 7.114991 9.724801 9.754384 5.780504 7.443894 40 H 4.914947 7.361369 7.989672 3.627745 5.629851 41 H 6.571686 4.511213 2.587099 2.247723 3.718870 42 H 8.877649 4.500903 2.596490 5.987618 6.031074 43 H 7.363042 2.555094 4.506521 5.765272 5.380802 44 H 4.130929 2.333165 6.146292 3.360541 2.075381 45 H 3.541887 3.867833 6.737335 2.709472 2.045848 46 H 4.208369 4.652276 5.517056 2.615853 5.169950 47 H 3.467274 4.384708 6.609513 3.938380 5.954721 48 H 4.613199 3.474819 4.914419 3.348085 5.237617 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472941 6.431725 0.000000 9 N 9.128723 11.227038 7.624318 0.000000 10 C 1.320052 1.359440 5.759311 9.917076 0.000000 11 C 2.203406 1.321497 5.649779 11.283545 2.088228 12 C 2.438194 3.602020 3.345488 9.962266 3.474989 13 C 3.300602 4.375949 2.955662 9.967454 4.273110 14 C 4.630460 5.868187 2.474338 10.036657 5.726748 15 C 5.748287 6.878638 3.182327 10.375289 6.761114 16 C 4.756848 6.436695 1.302945 8.885058 6.015724 17 C 6.083478 8.071490 2.305141 7.760270 7.401566 18 C 5.280577 7.384497 1.379648 6.862064 6.587612 19 C 8.206465 10.360699 6.482072 1.159855 9.079922 20 C 5.645206 7.872683 2.463316 5.387471 6.875982 21 C 6.530197 8.781278 3.726328 4.831206 7.723055 22 C 7.237590 9.493028 4.871032 3.508696 8.324693 23 C 7.161645 9.377037 5.079545 2.595298 8.154336 24 C 6.362092 8.529101 4.247543 3.509284 7.352503 25 C 5.552829 7.737957 2.868478 4.832043 6.672936 26 C 3.993378 4.276006 4.420668 11.308429 4.589996 27 C 4.333494 4.331910 5.187563 11.482246 4.665404 28 C 5.395332 4.861639 6.538625 12.796771 5.476413 29 C 6.089159 5.319239 7.208928 13.881742 6.153934 30 C 5.852966 5.269903 6.681979 13.747499 6.096716 31 C 4.873551 4.766913 5.351288 12.526113 5.363461 32 H 2.099289 2.151361 6.393247 9.637163 1.080835 33 H 3.231563 2.148726 6.123916 12.219903 3.147815 34 H 3.266131 5.015202 1.926488 8.129351 4.388773 35 H 5.106420 6.101188 3.316522 10.930767 6.141722 36 H 6.955207 8.969327 3.347914 7.718613 8.262435 37 H 6.895607 9.100970 4.065790 5.634872 8.113682 38 H 8.056059 10.295298 5.827862 3.491283 9.113193 39 H 6.623198 8.677258 4.887664 3.492291 7.491507 40 H 5.165020 7.235370 2.525457 5.645568 6.255642 41 H 4.126230 4.411369 4.937818 10.681291 4.472501 42 H 7.025213 6.026025 8.283639 14.884250 6.961646 43 H 6.652007 5.947296 7.440751 14.657198 6.870189 44 H 3.262612 3.968895 4.036976 10.875178 4.124929 45 H 2.522281 4.196040 2.737350 9.113501 3.755940 46 H 5.644994 6.909792 3.002249 9.651644 6.642857 47 H 6.656186 7.875407 3.486565 10.576364 7.732189 48 H 6.074731 6.861052 4.184849 11.331588 6.938849 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345949 1.553557 0.000000 14 C 4.760580 2.549293 1.563838 0.000000 15 C 5.839104 3.921334 2.560256 1.535516 0.000000 16 C 5.442976 2.968028 2.521218 1.506479 2.487522 17 C 7.220678 4.774851 4.810236 3.917147 4.684010 18 C 6.668059 4.355192 4.256246 3.668898 4.359719 19 C 10.329562 8.891778 8.888966 8.909408 9.277218 20 C 7.372005 5.318639 5.261214 4.931406 5.495165 21 C 8.340576 6.338511 6.491886 6.137543 6.787158 22 C 9.211349 7.410091 7.553939 7.334019 7.902604 23 C 9.214784 7.603501 7.587680 7.528122 7.942634 24 C 8.347712 6.779784 6.569712 6.589210 6.879336 25 C 7.383601 5.594599 5.322159 5.229833 5.568235 26 C 3.218305 2.512406 1.526218 2.538090 3.003531 27 C 3.605554 3.567742 2.533147 3.629254 3.682332 28 C 4.237265 4.702513 3.806445 4.778962 4.685012 29 C 4.539690 5.064347 4.351013 5.133794 5.126200 30 C 4.232704 4.383389 3.849068 4.427617 4.658910 31 C 3.575753 3.107874 2.562994 3.125086 3.625108 32 H 3.131873 4.461629 5.200905 6.636286 7.615623 33 H 1.080476 2.854961 3.538750 4.813046 5.838135 34 H 4.374186 2.655157 1.924547 2.488239 3.076047 35 H 4.872969 2.750116 2.166481 1.092115 2.154509 36 H 8.144652 5.732856 5.869258 4.953821 5.683924 37 H 8.578743 6.487802 6.781097 6.303468 7.067104 38 H 10.039008 8.262392 8.510314 8.263408 8.883013 39 H 8.601282 7.243047 6.914440 7.064470 7.216421 40 H 6.851181 5.129143 4.619259 4.608385 4.789565 41 H 3.912400 3.807815 2.725394 3.871163 3.833156 42 H 5.363185 6.108924 5.433866 6.185450 6.094070 43 H 4.887621 5.066461 4.698351 5.102190 5.371950 44 H 2.733847 1.090371 2.190339 2.808008 4.226918 45 H 3.309074 1.090317 2.180518 2.761840 4.198599 46 H 6.023161 4.220457 2.781727 2.169497 1.092031 47 H 6.795342 4.715419 3.510905 2.171545 1.092350 48 H 5.800458 4.242396 2.824842 2.173974 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226560 1.365992 0.000000 19 C 7.734915 6.613672 5.702213 0.000000 20 C 3.596572 2.537511 1.474678 4.227616 0.000000 21 C 4.716938 3.034780 2.503547 3.719592 1.400245 22 C 5.972920 4.411632 3.775463 2.453551 2.420879 23 C 6.316453 5.202724 4.266777 1.435443 2.792173 24 C 5.538477 4.939339 3.764795 2.453808 2.421004 25 C 4.155860 3.756626 2.486847 3.720131 1.399855 26 C 3.866638 6.243137 5.748637 10.259131 6.749722 27 C 4.882234 7.240984 6.555139 10.498794 7.364332 28 C 6.137906 8.534836 7.909173 11.834678 8.745857 29 C 6.585726 8.991393 8.551431 12.880123 9.539442 30 C 5.874158 8.214058 7.955364 12.694352 9.080007 31 C 4.527753 6.848234 6.598228 11.451563 7.747389 32 H 6.811802 8.020810 7.118443 8.895270 7.198211 33 H 5.697802 7.609162 7.193370 11.234727 8.049598 34 H 2.453247 4.195559 3.175788 7.072222 3.772572 35 H 2.120049 4.267290 4.329112 9.790094 5.699089 36 H 3.489722 1.079778 2.208769 6.611383 2.940053 37 H 4.822887 2.753565 2.729214 4.584753 2.161127 38 H 6.859535 5.077145 4.648624 2.675344 3.403679 39 H 6.179923 5.875681 4.633381 2.675757 3.403974 40 H 3.778627 4.023005 2.686492 4.593630 2.150924 41 H 4.904168 7.143625 6.283726 9.740936 6.905865 42 H 7.650918 10.059202 9.629277 13.898796 10.611348 43 H 6.517737 8.773084 8.654849 13.586055 9.854565 44 H 3.356432 5.095776 4.951321 9.788070 6.059549 45 H 2.579357 3.930750 3.508928 8.030042 4.423299 46 H 2.771829 4.805886 4.202496 8.590646 5.102970 47 H 2.697432 4.501070 4.416723 9.468484 5.611694 48 H 3.440351 5.716490 5.412537 10.249800 6.538550 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789220 2.426687 1.399138 0.000000 25 C 2.414383 2.789151 2.407578 1.386123 0.000000 26 C 8.005999 9.042610 8.998332 7.905047 6.702833 27 C 8.679153 9.581474 9.338078 8.132296 7.057075 28 C 10.062352 10.964784 10.698618 9.472698 8.421881 29 C 10.818467 11.820585 11.681296 10.510846 9.378533 30 C 10.293842 11.396496 11.419793 10.343446 9.121520 31 C 8.937333 10.064415 10.147879 9.122157 7.867833 32 H 7.956400 8.389980 8.114226 7.365385 6.877153 33 H 9.046784 10.005093 10.067365 9.182557 8.135144 34 H 5.091943 5.978575 5.818522 4.709426 3.527068 35 H 6.793378 8.061476 8.385746 7.534707 6.162453 36 H 2.942627 4.261968 5.272388 5.281476 4.281284 37 H 1.084399 2.133409 3.385695 3.873383 3.401964 38 H 2.146860 1.083862 2.157561 3.408458 3.872988 39 H 3.873193 3.408568 2.157003 1.083981 2.147642 40 H 3.395673 3.872703 3.390761 2.142453 1.083569 41 H 8.239378 9.026771 8.651436 7.392910 6.419525 42 H 11.896473 12.887448 12.720160 11.530066 10.419676 43 H 11.021392 12.176217 12.282875 11.252871 9.998208 44 H 6.996873 8.149223 8.469586 7.717652 6.493483 45 H 5.341630 6.429115 6.724699 6.024309 4.851529 46 H 6.461707 7.448858 7.319246 6.159574 4.928089 47 H 6.817020 7.974588 8.117483 7.144996 5.828629 48 H 7.844165 8.946314 8.938178 7.824789 6.542698 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405793 1.385311 0.000000 29 C 2.825197 2.428897 1.384950 0.000000 30 C 2.443014 2.785971 2.380744 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394059 1.384307 32 H 5.560175 5.493285 6.270962 7.038435 7.091795 33 H 3.049540 3.542904 3.917709 3.899494 3.446015 34 H 3.196788 3.609146 4.993493 5.876989 5.634955 35 H 2.758403 4.040102 4.998633 5.055670 4.099444 36 H 7.296783 8.316175 9.604991 10.031177 9.209359 37 H 8.304627 9.118487 10.487299 11.129030 10.480077 38 H 10.013933 10.597608 11.981796 12.807463 12.337653 39 H 8.132140 8.174961 9.462323 10.593279 10.567498 40 H 5.898411 6.137860 7.480940 8.486497 8.320505 41 H 2.146027 1.081635 2.146003 3.402901 3.867499 42 H 3.908176 3.404863 2.147679 1.083161 2.162233 43 H 3.410118 3.868865 3.377282 2.162214 1.083387 44 H 2.752541 3.992746 4.928275 4.987508 4.058851 45 H 3.461352 4.469167 5.690079 6.121613 5.430919 46 H 3.332384 3.678410 4.770683 5.476151 5.248330 47 H 4.010197 4.743004 5.666754 5.989984 5.425572 48 H 2.668763 3.205867 3.956683 4.270963 3.875671 31 32 33 34 35 31 C 0.000000 32 H 6.400364 0.000000 33 H 2.984000 4.162692 0.000000 34 H 4.434797 5.024583 4.939221 0.000000 35 H 2.823809 7.125643 4.718249 3.491071 0.000000 36 H 7.845886 8.834845 8.538032 5.235781 5.212365 37 H 9.101414 8.414169 9.218496 5.622416 6.806255 38 H 10.990938 9.136439 10.836865 6.999297 8.928254 39 H 9.422669 7.413278 9.462669 4.996027 8.072213 40 H 7.124826 6.524259 7.562866 2.752505 5.623856 41 H 3.367017 5.155047 4.125718 3.169534 4.522599 42 H 3.386794 7.796945 4.661498 6.930400 6.062959 43 H 2.135597 7.884380 3.962081 6.556527 4.572142 44 H 2.821520 5.160972 2.696456 3.633618 2.562793 45 H 4.113787 4.605199 3.796821 2.539773 3.070247 46 H 4.258966 7.389564 6.179856 2.648045 3.061399 47 H 4.432730 8.586320 6.758267 3.889276 2.512534 48 H 3.076815 7.833423 5.640700 3.743050 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.336600 0.000000 38 H 4.726906 2.457409 0.000000 39 H 6.291840 4.957323 4.303437 0.000000 40 H 4.747463 4.298080 4.956548 2.472130 0.000000 41 H 8.219362 8.790220 10.065218 7.333083 5.455604 42 H 11.095102 12.212100 13.878832 11.571737 9.507939 43 H 9.719333 11.123925 13.085604 11.529322 9.238721 44 H 5.985879 7.000232 8.945428 8.242347 6.075916 45 H 4.836280 5.447278 7.241134 6.598881 4.561211 46 H 5.816747 6.899189 8.475805 6.380829 4.040736 47 H 5.393037 7.007435 8.908420 7.556012 5.157815 48 H 6.714305 8.125857 9.936819 8.085839 5.700271 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518512 0.000000 44 H 4.475557 5.984453 4.538650 0.000000 45 H 4.538539 7.176778 6.087448 1.771966 0.000000 46 H 3.518010 6.436034 6.082770 4.762085 4.411227 47 H 4.911867 6.909444 6.006011 4.907021 4.852954 48 H 3.563862 5.172203 4.573878 4.424176 4.756207 46 47 48 46 H 0.000000 47 H 1.775968 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319181 0.0729737 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4796454044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4371892370 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000017 -0.000003 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1831. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1831. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 3141 1520. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000002584 0.000001899 2 9 0.000000193 0.000002008 0.000000215 3 9 -0.000000999 -0.000000512 -0.000000984 4 8 -0.000001216 -0.000001353 0.000000121 5 7 0.000001330 -0.000000980 0.000000513 6 7 0.000002039 -0.000000157 -0.000001193 7 7 0.000003353 0.000000577 0.000001013 8 7 -0.000001061 0.000001044 0.000000334 9 7 -0.000000503 -0.000003670 -0.000002252 10 6 0.000002883 -0.000003167 -0.000000464 11 6 0.000001211 -0.000002272 -0.000000024 12 6 0.000000173 -0.000000483 0.000000876 13 6 0.000000540 0.000002158 0.000001017 14 6 -0.000001255 0.000000542 0.000001379 15 6 -0.000001321 0.000001470 0.000000829 16 6 0.000001705 0.000000303 0.000000648 17 6 -0.000000739 0.000001009 0.000000412 18 6 -0.000000097 0.000000482 -0.000001104 19 6 0.000000757 -0.000001096 -0.000001279 20 6 -0.000000625 -0.000000090 0.000000480 21 6 0.000000392 -0.000000942 0.000000395 22 6 -0.000000254 -0.000000625 -0.000000483 23 6 -0.000000523 -0.000002513 -0.000001039 24 6 -0.000000973 -0.000001948 -0.000002645 25 6 0.000001468 -0.000001277 -0.000000752 26 6 0.000000186 0.000000544 0.000000867 27 6 -0.000000854 -0.000000062 -0.000000217 28 6 -0.000001309 -0.000000520 0.000000793 29 6 -0.000001361 0.000001288 -0.000000021 30 6 -0.000000114 0.000001316 0.000000189 31 6 0.000000009 0.000000664 0.000001634 32 1 0.000002104 -0.000002047 -0.000001116 33 1 0.000001140 0.000000113 -0.000000374 34 1 -0.000000444 0.000000800 -0.000001906 35 1 -0.000000336 0.000001503 0.000001257 36 1 0.000000654 0.000001623 0.000001085 37 1 0.000001097 0.000000291 0.000000706 38 1 0.000000555 -0.000000887 -0.000000332 39 1 -0.000000786 -0.000002376 -0.000001960 40 1 -0.000000871 -0.000001175 -0.000000606 41 1 -0.000001085 -0.000000559 -0.000000655 42 1 -0.000001058 0.000000880 0.000000245 43 1 -0.000000135 0.000001994 0.000001093 44 1 0.000001191 0.000000598 0.000001060 45 1 0.000001510 0.000000841 -0.000000161 46 1 -0.000002538 0.000000955 0.000000018 47 1 -0.000002082 0.000001794 0.000000562 48 1 -0.000001966 0.000001331 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003670 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002186 RMS 0.000000480 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 DE= 1.91D-10 DEPred=-7.66D-12 R=-2.49D+01 Trust test=-2.49D+01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00059 0.00244 0.00327 0.00383 Eigenvalues --- 0.00746 0.00838 0.00946 0.01097 0.01411 Eigenvalues --- 0.01463 0.01679 0.01826 0.01839 0.01903 Eigenvalues --- 0.01929 0.02082 0.02130 0.02138 0.02158 Eigenvalues --- 0.02181 0.02194 0.02200 0.02221 0.02234 Eigenvalues --- 0.02259 0.02318 0.02355 0.02441 0.02513 Eigenvalues --- 0.02571 0.02746 0.03484 0.03753 0.04391 Eigenvalues --- 0.04698 0.04783 0.04924 0.05188 0.05420 Eigenvalues --- 0.05489 0.05567 0.05964 0.06326 0.06894 Eigenvalues --- 0.07790 0.08220 0.08678 0.09031 0.11099 Eigenvalues --- 0.12340 0.13482 0.13805 0.14300 0.14618 Eigenvalues --- 0.15198 0.15241 0.15665 0.15806 0.15859 Eigenvalues --- 0.15908 0.15957 0.16018 0.16304 0.16705 Eigenvalues --- 0.17137 0.18317 0.18743 0.19247 0.20749 Eigenvalues --- 0.20777 0.21770 0.21988 0.22146 0.22404 Eigenvalues --- 0.22995 0.23071 0.23645 0.24010 0.24389 Eigenvalues --- 0.24956 0.25013 0.25322 0.26262 0.26466 Eigenvalues --- 0.27793 0.28673 0.29650 0.29852 0.31417 Eigenvalues --- 0.31784 0.32120 0.32310 0.33513 0.33890 Eigenvalues --- 0.34004 0.34455 0.34580 0.34702 0.35049 Eigenvalues --- 0.35176 0.35407 0.35441 0.35504 0.35542 Eigenvalues --- 0.35560 0.35723 0.35896 0.36037 0.36087 Eigenvalues --- 0.36388 0.37694 0.38199 0.39407 0.40671 Eigenvalues --- 0.40914 0.41504 0.42608 0.42875 0.45157 Eigenvalues --- 0.45874 0.46083 0.46758 0.47060 0.47551 Eigenvalues --- 0.47956 0.48518 0.48606 0.48998 0.50064 Eigenvalues --- 0.50957 0.52197 0.54390 0.54599 0.59793 Eigenvalues --- 0.62993 0.65436 1.25709 Eigenvalue 1 is 8.57D-09 Eigenvector: D76 D74 D75 D63 D106 1 -0.28855 -0.25888 -0.20928 0.20319 -0.19069 D15 D73 A85 D101 D16 1 0.18744 -0.17960 0.17921 0.16592 0.16471 En-DIIS/RFO-DIIS IScMMF= 0 using points: 96 95 94 93 92 RFO step: Lambda=-1.13558128D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02316 0.55588 0.09938 -0.02276 0.34435 Iteration 1 RMS(Cart)= 0.00002814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54142 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 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0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.807338D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927606 6.677159 2 9 0 -2.007182 10.812286 2.835665 3 9 0 2.411866 9.469678 -0.000245 4 8 0 1.072971 8.393451 4.471032 5 7 0 1.117286 11.169559 5.084515 6 7 0 2.151586 10.906400 5.915076 7 7 0 2.699974 12.550455 4.462603 8 7 0 -0.511364 7.358194 6.486197 9 7 0 3.789783 4.282003 11.978679 10 6 0 3.071511 11.759019 5.503595 11 6 0 1.464410 12.145025 4.227302 12 6 0 -0.104911 10.396113 5.145249 13 6 0 -0.064516 9.169013 4.193343 14 6 0 -1.365200 8.319387 4.372096 15 6 0 -1.373709 7.104178 3.433477 16 6 0 -1.499361 7.859261 5.800297 17 6 0 -2.209259 7.235630 8.040483 18 6 0 -0.890930 7.007121 7.765299 19 6 0 2.997875 4.744372 11.268497 20 6 0 0.109713 6.429045 8.681390 21 6 0 -0.108369 6.398548 10.064211 22 6 0 0.832852 5.843733 10.916368 23 6 0 2.017546 5.316291 10.389658 24 6 0 2.251316 5.349029 9.010577 25 6 0 1.300639 5.902677 8.167357 26 6 0 0.062355 9.652416 2.751274 27 6 0 1.187878 9.325564 1.997023 28 6 0 1.313115 9.799839 0.701468 29 6 0 0.352750 10.600418 0.105766 30 6 0 -0.775790 10.932657 0.846855 31 6 0 -0.899416 10.457762 2.141267 32 1 0 4.042493 11.816298 5.974887 33 1 0 0.795160 12.524379 3.468601 34 1 0 0.904873 7.946722 5.320355 35 1 0 -2.219828 8.956947 4.135780 36 1 0 -2.757771 7.021992 8.945698 37 1 0 -1.011548 6.825686 10.485809 38 1 0 0.658273 5.825595 11.985925 39 1 0 3.170048 4.940543 8.605501 40 1 0 1.475467 5.924346 7.098205 41 1 0 1.961233 8.705587 2.430015 42 1 0 0.485237 10.954002 -0.909449 43 1 0 -1.559152 11.555919 0.432589 44 1 0 -0.946187 11.045191 4.900581 45 1 0 -0.210400 10.061394 6.177540 46 1 0 -0.494485 6.482333 3.614593 47 1 0 -2.270273 6.502755 3.599891 48 1 0 -1.365011 7.426588 2.389903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904091 0.000000 3 F 8.727962 5.419683 0.000000 4 O 4.649236 4.244117 4.789909 0.000000 5 N 5.471789 3.866170 5.515462 2.843431 0.000000 6 N 5.993314 5.175614 6.092860 3.092505 1.352353 7 N 7.660542 5.274986 5.430581 4.464067 2.190559 8 N 2.553187 5.243530 7.421427 2.764555 4.375353 9 N 9.348875 12.642946 13.126509 8.980525 10.104957 10 C 7.268711 5.814402 5.997372 4.048135 2.083767 11 C 6.607278 3.970491 5.091886 3.779807 1.344189 12 C 4.096439 3.020929 5.802461 2.419221 1.447644 13 C 4.035582 2.884022 4.879452 1.404452 2.488579 14 C 2.848903 2.997883 5.891245 2.441301 3.846266 15 C 3.717703 3.809032 5.631751 2.953809 5.045622 16 C 1.733276 4.215126 7.178958 2.944350 4.279867 17 C 1.718019 6.318499 9.539343 4.985435 5.939650 18 C 2.539619 6.326657 8.790695 4.078114 5.342792 19 C 8.191634 11.531818 12.233416 7.951513 9.113796 20 C 3.986088 7.607006 9.482413 4.744878 6.035328 21 C 4.704329 8.679772 10.820199 6.054656 7.004438 22 C 6.078641 9.902024 11.610909 6.935494 7.902901 23 C 6.760642 10.171883 11.196259 6.737304 7.950834 24 C 6.292520 9.279629 9.909614 5.591464 7.111860 25 C 4.975499 7.966987 8.981540 4.463027 6.105537 26 C 5.265186 2.373900 3.622769 2.358793 2.976343 27 C 6.429382 3.622440 2.346912 2.646273 3.596930 28 C 7.599736 4.074827 1.344865 4.030534 4.596257 29 C 7.843504 3.614763 2.351546 4.944185 5.069159 30 C 6.923756 2.342260 3.608190 4.795847 4.647324 31 C 5.599886 1.354630 4.065337 3.685037 3.638193 32 H 8.069200 6.889218 6.623275 4.774465 3.125359 33 H 6.765695 3.344397 4.896716 4.259884 2.133186 34 H 4.127226 4.781758 5.735784 0.974255 3.238428 35 H 2.848825 2.275477 6.230745 3.357446 4.114861 36 H 2.453914 7.229261 10.618202 6.047984 6.864919 37 H 4.432363 8.683834 11.343183 6.555963 7.250872 38 H 6.777358 10.756346 12.650008 7.952325 8.740600 39 H 7.114991 9.724818 9.754321 5.780497 7.443911 40 H 4.914949 7.361389 7.989632 3.627743 5.629876 41 H 6.571683 4.511214 2.587097 2.247708 3.718841 42 H 8.877680 4.500902 2.596491 5.987607 6.031050 43 H 7.363082 2.555092 4.506520 5.765266 5.380800 44 H 4.130937 2.333202 6.146287 3.360541 2.075384 45 H 3.541896 3.867866 6.737316 2.709473 2.045845 46 H 4.208355 4.652255 5.517080 2.615871 5.169968 47 H 3.467273 4.384668 6.609542 3.938388 5.954723 48 H 4.613202 3.474771 4.914451 3.348085 5.237610 6 7 8 9 10 6 N 0.000000 7 N 2.261266 0.000000 8 N 4.472946 6.431733 0.000000 9 N 9.128724 11.227038 7.624315 0.000000 10 C 1.320052 1.359440 5.759319 9.917075 0.000000 11 C 2.203403 1.321498 5.649782 11.283542 2.088229 12 C 2.438196 3.602023 3.345489 9.962266 3.474993 13 C 3.300603 4.375963 2.955659 9.967444 4.273119 14 C 4.630465 5.868200 2.474339 10.036654 5.726758 15 C 5.748298 6.878657 3.182336 10.375297 6.761132 16 C 4.756852 6.436702 1.302944 8.885056 6.015730 17 C 6.083492 8.071502 2.305140 7.760271 7.401579 18 C 5.280587 7.384507 1.379646 6.862063 6.587622 19 C 8.206455 10.360688 6.482069 1.159855 9.079911 20 C 5.645214 7.872691 2.463316 5.387469 6.875990 21 C 6.530195 8.781273 3.726327 4.831205 7.723049 22 C 7.237581 9.493016 4.871029 3.508696 8.324680 23 C 7.161646 9.377037 5.079544 2.595297 8.154336 24 C 6.362110 8.529120 4.247545 3.509281 7.352524 25 C 5.552848 7.737977 2.868481 4.832038 6.672957 26 C 3.993370 4.276016 4.420663 11.308406 4.589997 27 C 4.333464 4.331909 5.187548 11.482198 4.665385 28 C 5.395296 4.861625 6.538611 12.796713 5.476382 29 C 6.089131 5.319223 7.208925 13.881700 6.153907 30 C 5.852955 5.269900 6.681982 13.747478 6.096707 31 C 4.873553 4.766924 5.351292 12.526103 5.363467 32 H 2.099291 2.151359 6.393257 9.637167 1.080834 33 H 3.231561 2.148729 6.123917 12.219900 3.147817 34 H 3.266141 5.015225 1.926469 8.129338 4.388792 35 H 5.106419 6.101193 3.316522 10.930764 6.141725 36 H 6.955219 8.969338 3.347912 7.718612 8.262446 37 H 6.895596 9.100955 4.065790 5.634870 8.113667 38 H 8.056039 10.295273 5.827857 3.491287 9.113167 39 H 6.623225 8.677289 4.887666 3.492288 7.491538 40 H 5.165055 7.235409 2.525465 5.645563 6.255681 41 H 4.126192 4.411367 4.937795 10.681230 4.472477 42 H 7.025178 6.025999 8.283637 14.884201 6.961609 43 H 6.652000 5.947290 7.440761 14.657188 6.870181 44 H 3.262615 3.968895 4.036979 10.875183 4.124933 45 H 2.522281 4.196035 2.737359 9.113509 3.755938 46 H 5.645023 6.909833 3.002254 9.651649 6.642896 47 H 6.656201 7.875424 3.486588 10.576393 7.732209 48 H 6.074733 6.861064 4.184855 11.331590 6.938858 11 12 13 14 15 11 C 0.000000 12 C 2.522715 0.000000 13 C 3.345955 1.553554 0.000000 14 C 4.760585 2.549292 1.563840 0.000000 15 C 5.839111 3.921332 2.560259 1.535516 0.000000 16 C 5.442980 2.968029 2.521217 1.506478 2.487524 17 C 7.220689 4.774862 4.810237 3.917145 4.684007 18 C 6.668067 4.355199 4.256243 3.668897 4.359722 19 C 10.329550 8.891772 8.888953 8.909405 9.277228 20 C 7.372010 5.318645 5.261211 4.931407 5.495174 21 C 8.340572 6.338511 6.491879 6.137542 6.787167 22 C 9.211339 7.410086 7.553928 7.334017 7.902613 23 C 9.214782 7.603502 7.587672 7.528121 7.942645 24 C 8.347725 6.779795 6.569711 6.589213 6.879346 25 C 7.383615 5.594611 5.322160 5.229837 5.568246 26 C 3.218310 2.512405 1.526217 2.538098 3.003531 27 C 3.605547 3.567731 2.533145 3.629266 3.682348 28 C 4.237250 4.702502 3.806442 4.778976 4.685028 29 C 4.539675 5.064344 4.351013 5.133811 5.126208 30 C 4.232701 4.383395 3.849069 4.427630 4.658902 31 C 3.575761 3.107885 2.562996 3.125092 3.625092 32 H 3.131873 4.461634 5.200917 6.636299 7.615647 33 H 1.080477 2.854959 3.538753 4.813047 5.838134 34 H 4.374197 2.655154 1.924544 2.488234 3.076057 35 H 4.872969 2.750109 2.166485 1.092116 2.154507 36 H 8.144663 5.732868 5.869259 4.953819 5.683921 37 H 8.578733 6.487798 6.781090 6.303468 7.067115 38 H 10.038988 8.262380 8.510299 8.263403 8.883022 39 H 8.601302 7.243062 6.914442 7.064473 7.216431 40 H 6.851209 5.129165 4.619268 4.608392 4.789576 41 H 3.912391 3.807798 2.725390 3.871174 3.833183 42 H 5.363164 6.108919 5.433867 6.185470 6.094083 43 H 4.887618 5.066471 4.698354 5.102203 5.371938 44 H 2.733846 1.090372 2.190336 2.808002 4.226908 45 H 3.309069 1.090316 2.180518 2.761843 4.198606 46 H 6.023186 4.220468 2.781740 2.169498 1.092030 47 H 6.795345 4.715418 3.510909 2.171545 1.092351 48 H 5.800457 4.242389 2.824841 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734912 6.613674 5.702212 0.000000 20 C 3.596572 2.537513 1.474680 4.227614 0.000000 21 C 4.716938 3.034785 2.503549 3.719591 1.400245 22 C 5.972918 4.411637 3.775464 2.453551 2.420877 23 C 6.316451 5.202727 4.266778 1.435442 2.792172 24 C 5.538478 4.939340 3.764797 2.453805 2.421004 25 C 4.155862 3.756627 2.486849 3.720127 1.399856 26 C 3.866640 6.243141 5.748633 10.259106 6.749714 27 C 4.882233 7.240979 6.555123 10.498744 7.364308 28 C 6.137909 8.534836 7.909159 11.834621 8.745832 29 C 6.585737 8.991407 8.551430 12.880081 9.539431 30 C 5.874173 8.214080 7.955373 12.694331 9.080010 31 C 4.527764 6.848253 6.598237 11.451551 7.747394 32 H 6.811811 8.020823 7.118456 8.895261 7.198222 33 H 5.697803 7.609172 7.193375 11.234716 8.049603 34 H 2.453230 4.195541 3.175769 7.072205 3.772556 35 H 2.120049 4.267288 4.329111 9.790090 5.699090 36 H 3.489722 1.079778 2.208768 6.611384 2.940052 37 H 4.822889 2.753578 2.729220 4.584750 2.161129 38 H 6.859531 5.077150 4.648625 2.675347 3.403677 39 H 6.179924 5.875680 4.633381 2.675756 3.403975 40 H 3.778632 4.023004 2.686494 4.593626 2.150925 41 H 4.904160 7.143608 6.283700 9.740873 6.905828 42 H 7.650932 10.059219 9.629277 13.898749 10.611336 43 H 6.517757 8.773117 8.654867 13.586043 9.854576 44 H 3.356433 5.095792 4.951331 9.788069 6.059558 45 H 2.579365 3.930768 3.508943 8.030043 4.423313 46 H 2.771824 4.805872 4.202491 8.590653 5.102972 47 H 2.697443 4.501075 4.416740 9.468516 5.611720 48 H 3.440355 5.716491 5.412540 10.249803 6.538555 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399684 0.000000 24 C 2.789221 2.426687 1.399137 0.000000 25 C 2.414384 2.789150 2.407577 1.386122 0.000000 26 C 8.005989 9.042593 8.998315 7.905034 6.702824 27 C 8.679125 9.581436 9.338038 8.132261 7.057046 28 C 10.062323 10.964744 10.698572 9.472656 8.421848 29 C 10.818455 11.820561 11.681266 10.510818 9.378513 30 C 10.293845 11.396490 11.419780 10.343434 9.121513 31 C 8.937339 10.064414 10.147874 9.122154 7.867834 32 H 7.956396 8.389968 8.114229 7.365412 6.877180 33 H 9.046781 10.005083 10.067363 9.182567 8.135156 34 H 5.091922 5.978554 5.818508 4.709422 3.527062 35 H 6.793376 8.061472 8.385744 7.534710 6.162457 36 H 2.942632 4.261973 5.272389 5.281474 4.281281 37 H 1.084400 2.133407 3.385694 3.873385 3.401966 38 H 2.146858 1.083862 2.157563 3.408459 3.872988 39 H 3.873194 3.408569 2.157004 1.083981 2.147641 40 H 3.395674 3.872702 3.390759 2.142452 1.083569 41 H 8.239335 9.026718 8.651383 7.392863 6.419485 42 H 11.896460 12.887422 12.720126 11.530034 10.419654 43 H 11.021406 12.176222 12.282872 11.252868 9.998209 44 H 6.996879 8.149224 8.469591 7.717665 6.493497 45 H 5.341635 6.429116 6.724707 6.024328 4.851550 46 H 6.461709 7.448862 7.319252 6.159581 4.928096 47 H 6.817046 7.974618 8.117513 7.145024 5.828658 48 H 7.844171 8.946319 8.938183 7.824793 6.542703 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405793 1.385309 0.000000 29 C 2.825198 2.428897 1.384951 0.000000 30 C 2.443014 2.785970 2.380744 1.390395 0.000000 31 C 1.394881 2.378965 2.720510 2.394062 1.384308 32 H 5.560177 5.493267 6.270929 7.038405 7.091783 33 H 3.049547 3.542907 3.917706 3.899489 3.446015 34 H 3.196781 3.609132 4.993478 5.876979 5.634948 35 H 2.758422 4.040126 4.998665 5.055706 4.099476 36 H 7.296789 8.316169 9.604992 10.031194 9.209386 37 H 8.304620 9.118463 10.487277 11.129025 10.480088 38 H 10.013913 10.597567 11.981752 12.807437 12.337645 39 H 8.132126 8.174925 9.462277 10.593245 10.567481 40 H 5.898407 6.137838 7.480912 8.486479 8.320499 41 H 2.146027 1.081634 2.146000 3.402900 3.867497 42 H 3.908178 3.404864 2.147681 1.083161 2.162233 43 H 3.410118 3.868864 3.377282 2.162213 1.083387 44 H 2.752544 3.992743 4.928275 4.987515 4.058866 45 H 3.461352 4.469155 5.690067 6.121611 5.430927 46 H 3.332389 3.678430 4.770698 5.476157 5.248323 47 H 4.010195 4.743021 5.666771 5.989992 5.425562 48 H 2.668758 3.205886 3.956702 4.270969 3.875655 31 32 33 34 35 31 C 0.000000 32 H 6.400369 0.000000 33 H 2.984009 4.162694 0.000000 34 H 4.434793 5.024608 4.939228 0.000000 35 H 2.823830 7.125648 4.718246 3.491065 0.000000 36 H 7.845909 8.834855 8.538042 5.235761 5.212365 37 H 9.101425 8.414152 9.218488 5.622393 6.806254 38 H 10.990935 9.136413 10.836847 6.999272 8.928248 39 H 9.422663 7.413319 9.462685 4.996029 8.072216 40 H 7.124827 6.524306 7.562889 2.752514 5.623863 41 H 3.367017 5.155025 4.125720 3.169517 4.522620 42 H 3.386796 7.796904 4.661487 6.930390 6.062998 43 H 2.135598 7.884369 3.962078 6.556522 4.572174 44 H 2.821537 5.160975 2.696451 3.633613 2.562781 45 H 4.113800 4.605199 3.796814 2.539771 3.070242 46 H 4.258955 7.389610 6.179873 2.648068 3.061399 47 H 4.432710 8.586347 6.758260 3.889292 2.512525 48 H 3.076787 7.833438 5.640692 3.743055 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336616 0.000000 38 H 4.726912 2.457403 0.000000 39 H 6.291836 4.957325 4.303440 0.000000 40 H 4.747458 4.298083 4.956547 2.472128 0.000000 41 H 8.219344 8.790181 10.065161 7.333036 5.455572 42 H 11.095122 12.212096 13.878803 11.571698 9.507919 43 H 9.719373 11.123948 13.085609 11.529312 9.238721 44 H 5.985895 7.000234 8.945422 8.242363 6.075937 45 H 4.836296 5.447277 7.241127 6.598904 4.561243 46 H 5.816732 6.899192 8.475809 6.380837 4.040744 47 H 5.393042 7.007463 8.908450 7.556039 5.157841 48 H 6.714307 8.125867 9.936824 8.085841 5.700276 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475548 5.984458 4.538669 0.000000 45 H 4.538518 7.176773 6.087462 1.771966 0.000000 46 H 3.518045 6.436043 6.082758 4.762087 4.411244 47 H 4.911897 6.909457 6.005994 4.907008 4.852964 48 H 3.563895 5.172214 4.573855 4.424161 4.756208 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319166 0.0729739 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4794668682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4370107082 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000042 -0.000002 -0.000002 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3647 3575. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 3141 1520. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000137 0.000001887 0.000001286 2 9 -0.000000100 0.000002045 0.000001470 3 9 -0.000001186 -0.000000579 -0.000000860 4 8 0.000000277 -0.000000071 -0.000001016 5 7 0.000002184 -0.000000022 0.000000492 6 7 0.000001967 -0.000002014 0.000000438 7 7 0.000002302 -0.000000926 -0.000000644 8 7 -0.000000337 0.000000453 -0.000000091 9 7 0.000000752 -0.000002742 -0.000001450 10 6 0.000001413 -0.000001921 -0.000000912 11 6 0.000001182 -0.000000354 -0.000000557 12 6 0.000000810 0.000000902 0.000000382 13 6 -0.000000425 -0.000000529 0.000000166 14 6 -0.000000571 0.000002311 0.000000169 15 6 -0.000002402 0.000001060 0.000000356 16 6 -0.000000169 0.000000712 0.000000638 17 6 0.000000376 0.000001245 0.000001010 18 6 -0.000000209 0.000000305 0.000000907 19 6 -0.000000738 -0.000003681 -0.000001585 20 6 -0.000000442 -0.000000376 -0.000000631 21 6 0.000000071 0.000000199 -0.000000092 22 6 -0.000000159 -0.000001039 0.000000214 23 6 0.000000183 -0.000001345 -0.000001050 24 6 -0.000000230 -0.000001415 -0.000002371 25 6 -0.000000693 -0.000001329 -0.000001073 26 6 -0.000000759 0.000001043 0.000000428 27 6 -0.000001068 -0.000000002 0.000000093 28 6 -0.000001354 0.000000332 -0.000000483 29 6 -0.000001303 0.000000863 0.000000508 30 6 -0.000000152 0.000001479 0.000000541 31 6 0.000001128 0.000000946 0.000000122 32 1 0.000002200 -0.000002452 -0.000000834 33 1 0.000001885 0.000000074 0.000000242 34 1 -0.000000494 -0.000000672 0.000000328 35 1 -0.000000047 0.000001491 0.000001387 36 1 0.000000430 0.000001520 0.000001079 37 1 0.000000985 -0.000000019 0.000000209 38 1 0.000000857 -0.000001132 -0.000000488 39 1 -0.000000889 -0.000002186 -0.000001668 40 1 -0.000000869 -0.000000908 -0.000000754 41 1 -0.000000958 -0.000000763 -0.000000525 42 1 -0.000001089 0.000000661 0.000000338 43 1 -0.000000074 0.000001827 0.000001216 44 1 0.000001825 0.000000604 0.000001137 45 1 0.000001113 0.000000217 0.000000401 46 1 -0.000001700 0.000000763 0.000000163 47 1 -0.000001753 0.000002076 0.000000691 48 1 -0.000001905 0.000001460 0.000000674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003681 RMS 0.000001143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001315 RMS 0.000000250 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 DE= -1.90D-10 DEPred=-1.81D-10 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00195 0.00332 0.00469 0.00625 Eigenvalues --- 0.00810 0.00871 0.00966 0.01104 0.01439 Eigenvalues --- 0.01660 0.01690 0.01834 0.01894 0.01965 Eigenvalues --- 0.02007 0.02085 0.02138 0.02147 0.02190 Eigenvalues --- 0.02196 0.02202 0.02233 0.02246 0.02266 Eigenvalues --- 0.02282 0.02378 0.02535 0.02568 0.02725 Eigenvalues --- 0.03018 0.03455 0.03660 0.03995 0.04596 Eigenvalues --- 0.04672 0.04922 0.05093 0.05486 0.05575 Eigenvalues --- 0.05596 0.05791 0.06352 0.07180 0.07847 Eigenvalues --- 0.08005 0.08502 0.09014 0.09117 0.11813 Eigenvalues --- 0.12570 0.12991 0.13818 0.14155 0.14815 Eigenvalues --- 0.15109 0.15472 0.15718 0.15862 0.15904 Eigenvalues --- 0.15960 0.15966 0.16065 0.16598 0.16839 Eigenvalues --- 0.17752 0.18424 0.19696 0.20046 0.20278 Eigenvalues --- 0.21614 0.21845 0.22055 0.22548 0.22722 Eigenvalues --- 0.23016 0.23182 0.23606 0.24126 0.24199 Eigenvalues --- 0.25011 0.25086 0.25575 0.26318 0.27244 Eigenvalues --- 0.27515 0.28624 0.29242 0.29909 0.31129 Eigenvalues --- 0.31457 0.31893 0.32431 0.33284 0.34075 Eigenvalues --- 0.34315 0.34482 0.34630 0.34844 0.35044 Eigenvalues --- 0.35326 0.35390 0.35430 0.35513 0.35551 Eigenvalues --- 0.35591 0.35825 0.35904 0.36078 0.36283 Eigenvalues --- 0.37192 0.37679 0.38466 0.39021 0.41068 Eigenvalues --- 0.41616 0.42122 0.43033 0.44680 0.45631 Eigenvalues --- 0.45977 0.46026 0.46692 0.47334 0.47879 Eigenvalues --- 0.47941 0.48724 0.49187 0.49876 0.50787 Eigenvalues --- 0.52074 0.52558 0.53980 0.54936 0.60064 Eigenvalues --- 0.63454 0.66252 1.25807 Eigenvalue 1 is 2.30D-08 Eigenvector: A85 D106 D101 D62 D13 1 -0.24724 -0.20586 0.18516 -0.18470 0.18292 D56 D63 D25 D105 D60 1 -0.17866 0.17270 -0.17193 -0.17123 -0.17034 En-DIIS/RFO-DIIS IScMMF= 0 using points: 97 96 95 94 93 RFO step: Lambda=-3.28633641D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.13661 0.04682 0.71935 0.11235 -0.01513 Iteration 1 RMS(Cart)= 0.00001098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84107 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 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-0.00001 0.00000 3.10868 D107 -3.13280 0.00000 0.00000 -0.00001 0.00000 -3.13280 D108 -0.00194 0.00000 0.00001 -0.00001 0.00000 -0.00194 D109 3.13918 0.00000 0.00000 -0.00001 -0.00001 3.13917 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13720 0.00000 0.00000 0.00000 0.00000 -3.13720 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D116 3.14020 0.00000 0.00001 0.00000 0.00000 3.14020 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14034 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.254899D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927630 6.677170 2 9 0 -2.007190 10.812270 2.835655 3 9 0 2.411875 9.469693 -0.000244 4 8 0 1.072975 8.393446 4.471023 5 7 0 1.117290 11.169560 5.084511 6 7 0 2.151586 10.906408 5.915080 7 7 0 2.699972 12.550463 4.462604 8 7 0 -0.511366 7.358192 6.486199 9 7 0 3.789787 4.282001 11.978679 10 6 0 3.071507 11.759032 5.503602 11 6 0 1.464412 12.145026 4.227296 12 6 0 -0.104905 10.396111 5.145243 13 6 0 -0.064513 9.169009 4.193339 14 6 0 -1.365200 8.319388 4.372098 15 6 0 -1.373714 7.104175 3.433485 16 6 0 -1.499360 7.859266 5.800302 17 6 0 -2.209256 7.235650 8.040492 18 6 0 -0.890930 7.007125 7.765304 19 6 0 2.997869 4.744353 11.268496 20 6 0 0.109711 6.429044 8.681392 21 6 0 -0.108374 6.398536 10.064213 22 6 0 0.832845 5.843715 10.916369 23 6 0 2.017542 5.316279 10.389657 24 6 0 2.251318 5.349031 9.010575 25 6 0 1.300641 5.902683 8.167358 26 6 0 0.062354 9.652411 2.751269 27 6 0 1.187880 9.325565 1.997018 28 6 0 1.313119 9.799843 0.701465 29 6 0 0.352750 10.600418 0.105762 30 6 0 -0.775793 10.932650 0.846848 31 6 0 -0.899418 10.457754 2.141260 32 1 0 4.042486 11.816319 5.974901 33 1 0 0.795163 12.524377 3.468593 34 1 0 0.904881 7.946715 5.320345 35 1 0 -2.219828 8.956948 4.135782 36 1 0 -2.757765 7.022022 8.945710 37 1 0 -1.011554 6.825668 10.485813 38 1 0 0.658264 5.825569 11.985925 39 1 0 3.170053 4.940552 8.605499 40 1 0 1.475471 5.924361 7.098207 41 1 0 1.961237 8.705590 2.430012 42 1 0 0.485238 10.954005 -0.909452 43 1 0 -1.559157 11.555908 0.432583 44 1 0 -0.946181 11.045187 4.900574 45 1 0 -0.210398 10.061393 6.177534 46 1 0 -0.494486 6.482333 3.614596 47 1 0 -2.270275 6.502751 3.599909 48 1 0 -1.365025 7.426581 2.389910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904082 0.000000 3 F 8.727970 5.419683 0.000000 4 O 4.649242 4.244120 4.789906 0.000000 5 N 5.471780 3.866185 5.515454 2.843438 0.000000 6 N 5.993304 5.175629 6.092861 3.092519 1.352354 7 N 7.660531 5.275002 5.430576 4.464076 2.190558 8 N 2.553187 5.243531 7.421437 2.764566 4.375360 9 N 9.348878 12.642953 13.126515 8.980532 10.104962 10 C 7.268700 5.814418 5.997375 4.048149 2.083766 11 C 6.607268 3.970507 5.091875 3.779811 1.344190 12 C 4.096430 3.020939 5.802454 2.419223 1.447644 13 C 4.035582 2.884026 4.879452 1.404452 2.488584 14 C 2.848904 2.997877 5.891254 2.441305 3.846267 15 C 3.717707 3.809023 5.631772 2.953810 5.045626 16 C 1.733277 4.215122 7.178967 2.944357 4.279867 17 C 1.718019 6.318495 9.539352 4.985443 5.939644 18 C 2.539619 6.326658 8.790706 4.078124 5.342795 19 C 8.191636 11.531828 12.233427 7.951524 9.113810 20 C 3.986088 7.607009 9.482422 4.744888 6.035334 21 C 4.704329 8.679781 10.820211 6.054669 7.004452 22 C 6.078641 9.902034 11.610921 6.935508 7.902917 23 C 6.760643 10.171889 11.196267 6.737313 7.950844 24 C 6.292522 9.279629 9.909617 5.591465 7.111860 25 C 4.975501 7.966985 8.981544 4.463029 6.105535 26 C 5.265186 2.373901 3.622769 2.358793 2.976348 27 C 6.429386 3.622440 2.346912 2.646271 3.596931 28 C 7.599741 4.074828 1.344864 4.030532 4.596256 29 C 7.843507 3.614763 2.351546 4.944184 5.069160 30 C 6.923755 2.342259 3.608190 4.795846 4.647330 31 C 5.599883 1.354630 4.065337 3.685037 3.638202 32 H 8.069189 6.889234 6.623284 4.774484 3.125358 33 H 6.765686 3.344414 4.896702 4.259887 2.133187 34 H 4.127236 4.781762 5.735779 0.974255 3.238436 35 H 2.848824 2.275470 6.230754 3.357451 4.114863 36 H 2.453914 7.229255 10.618210 6.047991 6.864910 37 H 4.432362 8.683847 11.343197 6.555980 7.250891 38 H 6.777358 10.756360 12.650021 7.952341 8.740621 39 H 7.114994 9.724815 9.754321 5.780493 7.443906 40 H 4.914951 7.361381 7.989633 3.627737 5.629865 41 H 6.571689 4.511214 2.587098 2.247703 3.718839 42 H 8.877683 4.500901 2.596492 5.987605 6.031049 43 H 7.363077 2.555090 4.506521 5.765266 5.380806 44 H 4.130925 2.333212 6.146278 3.360541 2.075383 45 H 3.541881 3.867872 6.737312 2.709478 2.045847 46 H 4.208365 4.652244 5.517094 2.615866 5.169968 47 H 3.467277 4.384661 6.609567 3.938387 5.954724 48 H 4.613203 3.474759 4.914480 3.348090 5.237619 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472956 6.431742 0.000000 9 N 9.128730 11.227045 7.624317 0.000000 10 C 1.320052 1.359440 5.759329 9.917083 0.000000 11 C 2.203406 1.321498 5.649790 11.283549 2.088229 12 C 2.438197 3.602022 3.345493 9.962269 3.474992 13 C 3.300612 4.375969 2.955663 9.967447 4.273128 14 C 4.630470 5.868203 2.474340 10.036656 5.726764 15 C 5.748307 6.878666 3.182332 10.375296 6.761144 16 C 4.756854 6.436704 1.302944 8.885058 6.015732 17 C 6.083485 8.071495 2.305140 7.760275 7.401571 18 C 5.280591 7.384510 1.379647 6.862066 6.587626 19 C 8.206472 10.360708 6.482071 1.159855 9.079931 20 C 5.645222 7.872699 2.463316 5.387472 6.875999 21 C 6.530209 8.781288 3.726328 4.831207 7.723065 22 C 7.237598 9.493035 4.871031 3.508697 8.324700 23 C 7.161658 9.377050 5.079544 2.595299 8.154351 24 C 6.362112 8.529123 4.247543 3.509285 7.352529 25 C 5.552849 7.737978 2.868478 4.832042 6.672960 26 C 3.993382 4.276026 4.420668 11.308412 4.590010 27 C 4.333475 4.331917 5.187556 11.482204 4.665398 28 C 5.395303 4.861629 6.538620 12.796719 5.476392 29 C 6.089139 5.319229 7.208932 13.881706 6.153917 30 C 5.852966 5.269910 6.681987 13.747484 6.096719 31 C 4.873565 4.766936 5.351296 12.526109 5.363480 32 H 2.099290 2.151360 6.393269 9.637176 1.080835 33 H 3.231564 2.148729 6.123923 12.219906 3.147818 34 H 3.266155 5.015233 1.926482 8.129343 4.388805 35 H 5.106423 6.101196 3.316523 10.930766 6.141729 36 H 6.955208 8.969325 3.347912 7.718618 8.262433 37 H 6.895614 9.100974 4.065793 5.634871 8.113685 38 H 8.056059 10.295296 5.827860 3.491288 9.113190 39 H 6.623222 8.677286 4.887664 3.492292 7.491538 40 H 5.165047 7.235401 2.525460 5.645566 6.255676 41 H 4.126201 4.411372 4.937803 10.681235 4.472489 42 H 7.025185 6.026003 8.283644 14.884207 6.961618 43 H 6.652011 5.947301 7.440764 14.657192 6.870193 44 H 3.262613 3.968892 4.036980 10.875186 4.124929 45 H 2.522281 4.196035 2.737362 9.113514 3.755938 46 H 5.645030 6.909839 3.002252 9.651650 6.642906 47 H 6.656205 7.875431 3.486576 10.576383 7.732216 48 H 6.074749 6.861080 4.184853 11.331592 6.938878 11 12 13 14 15 11 C 0.000000 12 C 2.522715 0.000000 13 C 3.345959 1.553555 0.000000 14 C 4.760586 2.549289 1.563841 0.000000 15 C 5.839116 3.921331 2.560259 1.535516 0.000000 16 C 5.442980 2.968028 2.521219 1.506478 2.487523 17 C 7.220684 4.774858 4.810238 3.917146 4.684008 18 C 6.668070 4.355201 4.256247 3.668898 4.359720 19 C 10.329567 8.891783 8.888960 8.909409 9.277225 20 C 7.372017 5.318649 5.261215 4.931408 5.495169 21 C 8.340588 6.338523 6.491888 6.137545 6.787162 22 C 9.211357 7.410099 7.553937 7.334020 7.902608 23 C 9.214794 7.603509 7.587676 7.528123 7.942640 24 C 8.347726 6.779793 6.569708 6.589211 6.879341 25 C 7.383614 5.594607 5.322157 5.229835 5.568241 26 C 3.218315 2.512405 1.526218 2.538100 3.003535 27 C 3.605547 3.567728 2.533145 3.629272 3.682360 28 C 4.237246 4.702499 3.806442 4.778984 4.685043 29 C 4.539675 5.064342 4.351014 5.133816 5.126220 30 C 4.232706 4.383397 3.849071 4.427631 4.658907 31 C 3.575770 3.107888 2.562998 3.125092 3.625092 32 H 3.131874 4.461633 5.200927 6.636307 7.615662 33 H 1.080478 2.854960 3.538756 4.813047 5.838138 34 H 4.374203 2.655159 1.924544 2.488238 3.076055 35 H 4.872971 2.750109 2.166488 1.092115 2.154506 36 H 8.144654 5.732861 5.869259 4.953819 5.683923 37 H 8.578753 6.487816 6.781103 6.303473 7.067111 38 H 10.039010 8.262397 8.510311 8.263408 8.883018 39 H 8.601297 7.243055 6.914436 7.064471 7.216427 40 H 6.851199 5.129152 4.619259 4.608388 4.789573 41 H 3.912389 3.807793 2.725388 3.871180 3.833195 42 H 5.363161 6.108916 5.433868 6.185475 6.094095 43 H 4.887625 5.066473 4.698355 5.102202 5.371939 44 H 2.733845 1.090371 2.190334 2.807997 4.226903 45 H 3.309070 1.090316 2.180519 2.761838 4.198600 46 H 6.023186 4.220463 2.781735 2.169499 1.092031 47 H 6.795349 4.715415 3.510908 2.171545 1.092350 48 H 5.800467 4.242390 2.824844 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734915 6.613677 5.702215 0.000000 20 C 3.596572 2.537513 1.474679 4.227617 0.000000 21 C 4.716939 3.034783 2.503549 3.719592 1.400245 22 C 5.972920 4.411636 3.775465 2.453552 2.420879 23 C 6.316452 5.202728 4.266778 1.435444 2.792173 24 C 5.538477 4.939343 3.764797 2.453810 2.421006 25 C 4.155861 3.756630 2.486850 3.720131 1.399857 26 C 3.866643 6.243143 5.748638 10.259116 6.749719 27 C 4.882239 7.240984 6.555130 10.498755 7.364315 28 C 6.137916 8.534842 7.909167 11.834632 8.745840 29 C 6.585743 8.991411 8.551437 12.880092 9.539437 30 C 5.874175 8.214082 7.955377 12.694341 9.080015 31 C 4.527765 6.848253 6.598241 11.451561 7.747398 32 H 6.811814 8.020815 7.118460 8.895284 7.198232 33 H 5.697804 7.609167 7.193379 11.234731 8.049609 34 H 2.453239 4.195553 3.175782 7.072215 3.772566 35 H 2.120049 4.267287 4.329112 9.790094 5.699090 36 H 3.489722 1.079778 2.208768 6.611387 2.940053 37 H 4.822893 2.753574 2.729220 4.584751 2.161129 38 H 6.859534 5.077149 4.648625 2.675348 3.403679 39 H 6.179923 5.875685 4.633383 2.675761 3.403977 40 H 3.778629 4.023008 2.686495 4.593629 2.150926 41 H 4.904166 7.143614 6.283708 9.740883 6.905835 42 H 7.650937 10.059223 9.629284 13.898760 10.611343 43 H 6.517756 8.773115 8.654869 13.586052 9.854579 44 H 3.356429 5.095785 4.951331 9.788079 6.059561 45 H 2.579359 3.930759 3.508944 8.030055 4.423317 46 H 2.771827 4.805879 4.202494 8.590652 5.102971 47 H 2.697438 4.501072 4.416730 9.468502 5.611706 48 H 3.440354 5.716490 5.412539 10.249804 6.538553 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399686 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414384 2.789152 2.407578 1.386122 0.000000 26 C 8.005998 9.042604 8.998321 7.905034 6.702824 27 C 8.679136 9.581448 9.338045 8.132263 7.057048 28 C 10.062335 10.964756 10.698580 9.472658 8.421851 29 C 10.818465 11.820572 11.681273 10.510819 9.378515 30 C 10.293855 11.396500 11.419787 10.343434 9.121513 31 C 8.937348 10.064424 10.147880 9.122153 7.867833 32 H 7.956411 8.389988 8.114246 7.365420 6.877185 33 H 9.046795 10.005100 10.067373 9.182567 8.135154 34 H 5.091937 5.978568 5.818516 4.709421 3.527063 35 H 6.793379 8.061476 8.385746 7.534708 6.162454 36 H 2.942628 4.261970 5.272391 5.281479 4.281286 37 H 1.084399 2.133406 3.385694 3.873385 3.401967 38 H 2.146859 1.083863 2.157564 3.408462 3.872990 39 H 3.873196 3.408572 2.157005 1.083982 2.147642 40 H 3.395674 3.872704 3.390759 2.142451 1.083568 41 H 8.239345 9.026730 8.651390 7.392864 6.419487 42 H 11.896470 12.887434 12.720133 11.530036 10.419656 43 H 11.021414 12.176231 12.282877 11.252866 9.998208 44 H 6.996889 8.149236 8.469597 7.717662 6.493492 45 H 5.341647 6.429130 6.724715 6.024327 4.851547 46 H 6.461707 7.448861 7.319250 6.159578 4.928094 47 H 6.817031 7.974602 8.117498 7.145011 5.828646 48 H 7.844168 8.946318 8.938182 7.824791 6.542702 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428897 1.384951 0.000000 30 C 2.443014 2.785970 2.380744 1.390395 0.000000 31 C 1.394881 2.378965 2.720510 2.394061 1.384309 32 H 5.560193 5.493285 6.270944 7.038419 7.091798 33 H 3.049549 3.542903 3.917699 3.899485 3.446019 34 H 3.196781 3.609130 4.993475 5.876977 5.634949 35 H 2.758424 4.040132 4.998672 5.055711 4.099478 36 H 7.296789 8.316174 9.604997 10.031197 9.209386 37 H 8.304633 9.118477 10.487291 11.129039 10.480101 38 H 10.013926 10.597581 11.981766 12.807450 12.337659 39 H 8.132123 8.174923 9.462276 10.593243 10.567478 40 H 5.898401 6.137835 7.480911 8.486477 8.320495 41 H 2.146027 1.081634 2.146001 3.402902 3.867498 42 H 3.908178 3.404864 2.147681 1.083161 2.162232 43 H 3.410118 3.868864 3.377282 2.162213 1.083387 44 H 2.752541 3.992737 4.928269 4.987510 4.058865 45 H 3.461352 4.469154 5.690066 6.121609 5.430927 46 H 3.332387 3.678434 4.770706 5.476162 5.248322 47 H 4.010201 4.743034 5.666789 5.990008 5.425571 48 H 2.668766 3.205905 3.956725 4.270986 3.875661 31 32 33 34 35 31 C 0.000000 32 H 6.400384 0.000000 33 H 2.984016 4.162695 0.000000 34 H 4.434794 5.024623 4.939232 0.000000 35 H 2.823831 7.125653 4.718248 3.491070 0.000000 36 H 7.845907 8.834841 8.538034 5.235772 5.212363 37 H 9.101439 8.414169 9.218507 5.622413 6.806260 38 H 10.990948 9.136435 10.836868 6.999288 8.928253 39 H 9.422659 7.413323 9.462680 4.996024 8.072213 40 H 7.124821 6.524304 7.562878 2.752505 5.623859 41 H 3.367017 5.155043 4.125714 3.169512 4.522625 42 H 3.386795 7.796917 4.661481 6.930388 6.063003 43 H 2.135597 7.884384 3.962085 6.556522 4.572173 44 H 2.821538 5.160971 2.696451 3.633617 2.562777 45 H 4.113802 4.605198 3.796815 2.539780 3.070238 46 H 4.258951 7.389625 6.179871 2.648060 3.061398 47 H 4.432714 8.586357 6.758264 3.889286 2.512526 48 H 3.076788 7.833462 5.640700 3.743055 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.726908 2.457402 0.000000 39 H 6.291843 4.957326 4.303443 0.000000 40 H 4.747465 4.298084 4.956549 2.472128 0.000000 41 H 8.219350 8.790194 10.065174 7.333034 5.455570 42 H 11.095125 12.212110 13.878817 11.571696 9.507917 43 H 9.719369 11.123960 13.085620 11.529308 9.238714 44 H 5.985886 7.000251 8.945438 8.242356 6.075924 45 H 4.836285 5.447295 7.241145 6.598899 4.561231 46 H 5.816741 6.899192 8.475808 6.380834 4.040743 47 H 5.393040 7.007448 8.908433 7.556029 5.157833 48 H 6.714307 8.125865 9.936823 8.085841 5.700276 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475541 5.984453 4.538669 0.000000 45 H 4.538515 7.176771 6.087462 1.771964 0.000000 46 H 3.518051 6.436049 6.082755 4.762080 4.411239 47 H 4.911909 6.909476 6.006000 4.907003 4.852955 48 H 3.563915 5.172232 4.573856 4.424158 4.756206 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774627 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319164 0.0729738 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4780161367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4355600121 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000012 0.000002 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3639. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3671 3472. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3639. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2932 913. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000218 0.000001773 0.000001204 2 9 0.000000261 0.000002175 0.000001465 3 9 -0.000001369 -0.000000760 -0.000001026 4 8 -0.000000233 -0.000000041 -0.000000924 5 7 0.000001593 -0.000000709 0.000000376 6 7 0.000001399 -0.000001170 -0.000000783 7 7 0.000003090 -0.000000794 -0.000000187 8 7 -0.000000477 0.000000789 -0.000000499 9 7 -0.000000250 -0.000003592 -0.000001915 10 6 0.000001881 -0.000001931 -0.000000955 11 6 0.000001018 -0.000000996 0.000000538 12 6 0.000000973 0.000000495 0.000000538 13 6 -0.000001006 0.000000663 -0.000000055 14 6 0.000000144 0.000001099 0.000000580 15 6 -0.000001729 0.000001229 0.000000269 16 6 0.000000390 0.000000798 0.000000977 17 6 -0.000000019 0.000001291 0.000000961 18 6 0.000000119 0.000000577 -0.000000004 19 6 -0.000000096 -0.000001361 -0.000002121 20 6 0.000000137 -0.000000568 -0.000000261 21 6 0.000000647 -0.000000177 0.000000194 22 6 0.000001008 -0.000001313 -0.000000893 23 6 -0.000000270 -0.000002031 -0.000000922 24 6 -0.000000655 -0.000001789 -0.000000702 25 6 -0.000000784 -0.000001195 -0.000000618 26 6 -0.000000516 0.000000629 0.000000276 27 6 -0.000000986 0.000000195 0.000000204 28 6 -0.000001583 0.000000527 -0.000000025 29 6 -0.000000673 0.000000617 0.000000351 30 6 -0.000000379 0.000001472 0.000000897 31 6 0.000000816 0.000000749 0.000000560 32 1 0.000002204 -0.000002398 -0.000001090 33 1 0.000001891 -0.000000144 0.000000162 34 1 -0.000000761 -0.000000774 0.000000847 35 1 0.000000062 0.000001846 0.000001293 36 1 0.000000258 0.000001396 0.000001239 37 1 0.000000605 0.000000214 0.000000256 38 1 0.000000801 -0.000001199 -0.000000644 39 1 -0.000001174 -0.000002186 -0.000001632 40 1 -0.000000930 -0.000000903 -0.000001073 41 1 -0.000001087 -0.000000518 -0.000000777 42 1 -0.000001049 0.000000706 0.000000209 43 1 -0.000000112 0.000001907 0.000001051 44 1 0.000001310 0.000000917 0.000000922 45 1 0.000001405 0.000000297 0.000000335 46 1 -0.000002195 0.000000981 0.000000109 47 1 -0.000002053 0.000001783 0.000000703 48 1 -0.000001849 0.000001427 0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003592 RMS 0.000001124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001265 RMS 0.000000223 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 DE= 1.06D-10 DEPred=-5.25D-11 R=-2.01D+00 Trust test=-2.01D+00 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00282 0.00337 0.00463 0.00842 Eigenvalues --- 0.00908 0.00980 0.01070 0.01361 0.01563 Eigenvalues --- 0.01632 0.01784 0.01793 0.01876 0.01986 Eigenvalues --- 0.02049 0.02084 0.02138 0.02149 0.02190 Eigenvalues --- 0.02193 0.02210 0.02234 0.02253 0.02282 Eigenvalues --- 0.02322 0.02360 0.02528 0.02582 0.02867 Eigenvalues --- 0.02945 0.03294 0.03687 0.04429 0.04636 Eigenvalues --- 0.04811 0.05125 0.05356 0.05495 0.05567 Eigenvalues --- 0.05724 0.06061 0.06502 0.07359 0.08197 Eigenvalues --- 0.08219 0.08554 0.09134 0.09337 0.11948 Eigenvalues --- 0.12534 0.13772 0.14006 0.14091 0.14878 Eigenvalues --- 0.14982 0.15175 0.15735 0.15849 0.15894 Eigenvalues --- 0.15965 0.15982 0.16087 0.16333 0.16847 Eigenvalues --- 0.18057 0.18698 0.19579 0.19881 0.20706 Eigenvalues --- 0.21743 0.21978 0.22173 0.22344 0.22717 Eigenvalues --- 0.23035 0.23204 0.23627 0.24223 0.24354 Eigenvalues --- 0.25117 0.25446 0.25563 0.26541 0.26749 Eigenvalues --- 0.28421 0.29036 0.29571 0.30316 0.31427 Eigenvalues --- 0.31828 0.32118 0.32809 0.33814 0.34182 Eigenvalues --- 0.34324 0.34547 0.34796 0.35037 0.35137 Eigenvalues --- 0.35348 0.35412 0.35454 0.35511 0.35564 Eigenvalues --- 0.35613 0.35867 0.36040 0.36077 0.36437 Eigenvalues --- 0.37232 0.37914 0.38833 0.38924 0.40976 Eigenvalues --- 0.41451 0.42551 0.42966 0.44715 0.45066 Eigenvalues --- 0.45682 0.46127 0.47116 0.47555 0.47822 Eigenvalues --- 0.48303 0.48832 0.49068 0.50125 0.50846 Eigenvalues --- 0.52217 0.52772 0.54167 0.55094 0.60192 Eigenvalues --- 0.63834 0.65949 1.25801 Eigenvalue 1 is 1.31D-07 Eigenvector: D6 D7 D62 D56 D60 1 0.24810 0.24031 -0.22460 -0.21878 -0.21200 D61 D54 D55 D5 D59 1 -0.20908 -0.20618 -0.20326 0.20204 -0.20139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 98 97 96 95 94 RFO step: Lambda=-3.17417753D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.04284 -0.01857 0.05306 0.74499 0.26336 Iteration 1 RMS(Cart)= 0.00002542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84107 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 -0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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3.10870 D107 -3.13280 0.00000 0.00001 -0.00001 0.00000 -3.13280 D108 -0.00194 0.00000 0.00001 0.00000 0.00001 -0.00193 D109 3.13917 0.00000 0.00001 0.00000 0.00001 3.13918 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13720 0.00000 -0.00001 0.00000 -0.00001 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14020 0.00000 0.00001 0.00000 0.00001 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14034 0.00000 -0.00001 0.00000 -0.00001 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13177 0.00000 0.00000 0.00001 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.034175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927615 6.677149 2 9 0 -2.007203 10.812258 2.835673 3 9 0 2.411853 9.469732 -0.000263 4 8 0 1.072977 8.393438 4.471007 5 7 0 1.117304 11.169532 5.084521 6 7 0 2.151592 10.906365 5.915092 7 7 0 2.700006 12.550421 4.462629 8 7 0 -0.511360 7.358195 6.486195 9 7 0 3.789792 4.282042 11.978687 10 6 0 3.071525 11.758980 5.503624 11 6 0 1.464441 12.144997 4.227312 12 6 0 -0.104901 10.396098 5.145248 13 6 0 -0.064513 9.169003 4.193332 14 6 0 -1.365194 8.319375 4.372084 15 6 0 -1.373706 7.104166 3.433465 16 6 0 -1.499353 7.859254 5.800288 17 6 0 -2.209258 7.235648 8.040480 18 6 0 -0.890929 7.007130 7.765299 19 6 0 2.997868 4.744385 11.268506 20 6 0 0.109710 6.429053 8.681393 21 6 0 -0.108380 6.398551 10.064214 22 6 0 0.832839 5.843736 10.916373 23 6 0 2.017540 5.316306 10.389666 24 6 0 2.251320 5.349052 9.010586 25 6 0 1.300641 5.902693 8.167363 26 6 0 0.062351 9.652421 2.751269 27 6 0 1.187876 9.325591 1.997013 28 6 0 1.313100 9.799874 0.701458 29 6 0 0.352720 10.600439 0.105763 30 6 0 -0.775822 10.932660 0.846859 31 6 0 -0.899431 10.457758 2.141269 32 1 0 4.042501 11.816255 5.974928 33 1 0 0.795206 12.524353 3.468599 34 1 0 0.904888 7.946718 5.320339 35 1 0 -2.219822 8.956936 4.135774 36 1 0 -2.757772 7.022019 8.945696 37 1 0 -1.011566 6.825677 10.485809 38 1 0 0.658253 5.825590 11.985928 39 1 0 3.170056 4.940573 8.605512 40 1 0 1.475476 5.924367 7.098212 41 1 0 1.961242 8.705621 2.429996 42 1 0 0.485193 10.954024 -0.909455 43 1 0 -1.559197 11.555908 0.432598 44 1 0 -0.946170 11.045185 4.900582 45 1 0 -0.210394 10.061375 6.177536 46 1 0 -0.494490 6.482314 3.614593 47 1 0 -2.270277 6.502752 3.599871 48 1 0 -1.364992 7.426572 2.389890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904050 0.000000 3 F 8.727963 5.419682 0.000000 4 O 4.649240 4.244115 4.789912 0.000000 5 N 5.471772 3.866200 5.515452 2.843424 0.000000 6 N 5.993289 5.175641 6.092871 3.092506 1.352353 7 N 7.660525 5.275037 5.430570 4.464057 2.190560 8 N 2.553186 5.243511 7.421449 2.764568 4.375331 9 N 9.348875 12.642926 13.126542 8.980531 10.104912 10 C 7.268687 5.814441 5.997383 4.048131 2.083765 11 C 6.607263 3.970537 5.091859 3.779792 1.344189 12 C 4.096423 3.020940 5.802455 2.419224 1.447644 13 C 4.035574 2.884019 4.879454 1.404453 2.488579 14 C 2.848901 2.997866 5.891249 2.441300 3.846265 15 C 3.717707 3.809018 5.631771 2.953806 5.045624 16 C 1.733276 4.215102 7.178967 2.944355 4.279854 17 C 1.718019 6.318464 9.539358 4.985447 5.939625 18 C 2.539617 6.326633 8.790719 4.078129 5.342767 19 C 8.191632 11.531803 12.233457 7.951527 9.113764 20 C 3.986087 7.606987 9.482444 4.744897 6.035302 21 C 4.704330 8.679755 10.820233 6.054680 7.004420 22 C 6.078641 9.902008 11.610946 6.935516 7.902880 23 C 6.760640 10.171866 11.196297 6.737319 7.950801 24 C 6.292518 9.279611 9.909651 5.591472 7.111819 25 C 4.975496 7.966968 8.981574 4.463036 6.105499 26 C 5.265175 2.373899 3.622770 2.358793 2.976343 27 C 6.429380 3.622438 2.346914 2.646273 3.596916 28 C 7.599730 4.074825 1.344866 4.030536 4.596252 29 C 7.843487 3.614762 2.351546 4.944186 5.069170 30 C 6.923729 2.342259 3.608191 4.795847 4.647345 31 C 5.599862 1.354631 4.065336 3.685036 3.638210 32 H 8.069172 6.889256 6.623300 4.774466 3.125356 33 H 6.765690 3.344451 4.896658 4.259863 2.133188 34 H 4.127235 4.781752 5.735793 0.974257 3.238404 35 H 2.848814 2.275454 6.230745 3.357445 4.114865 36 H 2.453914 7.229222 10.618216 6.047997 6.864892 37 H 4.432364 8.683818 11.343215 6.555992 7.250867 38 H 6.777358 10.756332 12.650046 7.952351 8.740587 39 H 7.114989 9.724800 9.754359 5.780498 7.443863 40 H 4.914946 7.361369 7.989666 3.627743 5.629830 41 H 6.571693 4.511213 2.587098 2.247710 3.718816 42 H 8.877661 4.500902 2.596491 5.987609 6.031066 43 H 7.363045 2.555091 4.506521 5.765267 5.380830 44 H 4.130926 2.333216 6.146271 3.360543 2.075384 45 H 3.541878 3.867867 6.737316 2.709483 2.045843 46 H 4.208350 4.652250 5.517126 2.615873 5.169969 47 H 3.467285 4.384638 6.609559 3.938391 5.954723 48 H 4.613212 3.474770 4.914457 3.348069 5.237611 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472916 6.431711 0.000000 9 N 9.128666 11.226971 7.624309 0.000000 10 C 1.320051 1.359439 5.759290 9.917004 0.000000 11 C 2.203404 1.321500 5.649763 11.283490 2.088228 12 C 2.438195 3.602025 3.345475 9.962239 3.474991 13 C 3.300607 4.375966 2.955659 9.967438 4.273123 14 C 4.630461 5.868202 2.474341 10.036650 5.726756 15 C 5.748297 6.878663 3.182347 10.375303 6.761134 16 C 4.756834 6.436692 1.302943 8.885050 6.015713 17 C 6.083457 8.071475 2.305141 7.760275 7.401543 18 C 5.280553 7.384479 1.379647 6.862062 6.587587 19 C 8.206413 10.360641 6.482066 1.159855 9.079859 20 C 5.645177 7.872659 2.463316 5.387468 6.875950 21 C 6.530167 8.781247 3.726329 4.831207 7.723017 22 C 7.237550 9.492984 4.871030 3.508699 8.324643 23 C 7.161601 9.376990 5.079540 2.595297 8.154284 24 C 6.362056 8.529065 4.247541 3.509278 7.352462 25 C 5.552799 7.737931 2.868477 4.832036 6.672903 26 C 3.993380 4.276024 4.420667 11.308406 4.590009 27 C 4.333468 4.331896 5.187563 11.482212 4.665387 28 C 5.395310 4.861627 6.538626 12.796733 5.476399 29 C 6.089158 5.319254 7.208932 13.881713 6.153943 30 C 5.852985 5.269945 6.681980 13.747478 6.096748 31 C 4.873575 4.766959 5.351287 12.526096 5.363497 32 H 2.099289 2.151358 6.393226 9.637082 1.080834 33 H 3.231563 2.148730 6.123903 12.219854 3.147817 34 H 3.266116 5.015197 1.926483 8.129338 4.388764 35 H 5.106419 6.101204 3.316519 10.930754 6.141728 36 H 6.955182 8.969307 3.347914 7.718621 8.262407 37 H 6.895580 9.100943 4.065795 5.634874 8.113648 38 H 8.056015 10.295249 5.827858 3.491293 9.113137 39 H 6.623164 8.677224 4.887660 3.492284 7.491468 40 H 5.164998 7.235355 2.525458 5.645559 6.255621 41 H 4.126185 4.411333 4.937820 10.681253 4.472462 42 H 7.025212 6.026040 8.283643 14.884217 6.961655 43 H 6.652038 5.947354 7.440752 14.657182 6.870235 44 H 3.262611 3.968896 4.036970 10.875156 4.124929 45 H 2.522273 4.196032 2.737340 9.113481 3.755930 46 H 5.645022 6.909841 3.002258 9.651649 6.642899 47 H 6.656199 7.875429 3.486609 10.576415 7.732210 48 H 6.074732 6.861070 4.184863 11.331588 6.938860 11 12 13 14 15 11 C 0.000000 12 C 2.522715 0.000000 13 C 3.345953 1.553556 0.000000 14 C 4.760586 2.549293 1.563838 0.000000 15 C 5.839114 3.921337 2.560261 1.535517 0.000000 16 C 5.442970 2.968021 2.521213 1.506479 2.487529 17 C 7.220666 4.774844 4.810233 3.917147 4.684018 18 C 6.668044 4.355182 4.256243 3.668899 4.359733 19 C 10.329514 8.891756 8.888954 8.909405 9.277235 20 C 7.371985 5.318630 5.261214 4.931410 5.495184 21 C 8.340554 6.338503 6.491886 6.137548 6.787177 22 C 9.211316 7.410077 7.553934 7.334020 7.902622 23 C 9.214746 7.603484 7.587673 7.528121 7.942652 24 C 8.347680 6.779770 6.569707 6.589210 6.879354 25 C 7.383576 5.594588 5.322157 5.229835 5.568255 26 C 3.218307 2.512402 1.526216 2.538097 3.003541 27 C 3.605520 3.567722 2.533144 3.629270 3.682368 28 C 4.237234 4.702496 3.806442 4.778978 4.685044 29 C 4.539686 5.064344 4.351013 5.133807 5.126215 30 C 4.232730 4.383398 3.849068 4.427621 4.658901 31 C 3.575786 3.107888 2.562994 3.125084 3.625091 32 H 3.131872 4.461631 5.200922 6.636297 7.615649 33 H 1.080478 2.854963 3.538746 4.813049 5.838136 34 H 4.374169 2.655144 1.924543 2.488238 3.076065 35 H 4.872978 2.750112 2.166481 1.092115 2.154508 36 H 8.144639 5.732848 5.869254 4.953820 5.683931 37 H 8.578727 6.487799 6.781102 6.303476 7.067125 38 H 10.038973 8.262376 8.510309 8.263408 8.883031 39 H 8.601249 7.243033 6.914434 7.064468 7.216438 40 H 6.851162 5.129135 4.619259 4.608387 4.789585 41 H 3.912348 3.807788 2.725393 3.871184 3.833209 42 H 5.363182 6.108921 5.433867 6.185464 6.094085 43 H 4.887665 5.066478 4.698352 5.102189 5.371928 44 H 2.733848 1.090371 2.190337 2.808012 4.226920 45 H 3.309067 1.090315 2.180521 2.761844 4.198607 46 H 6.023190 4.220473 2.781748 2.169496 1.092030 47 H 6.795347 4.715420 3.510910 2.171546 1.092350 48 H 5.800461 4.242394 2.824838 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734909 6.613675 5.702211 0.000000 20 C 3.596571 2.537514 1.474679 4.227613 0.000000 21 C 4.716940 3.034784 2.503550 3.719592 1.400246 22 C 5.972919 4.411636 3.775464 2.453552 2.420877 23 C 6.316448 5.202727 4.266776 1.435442 2.792171 24 C 5.538472 4.939342 3.764796 2.453805 2.421005 25 C 4.155857 3.756629 2.486849 3.720127 1.399857 26 C 3.866638 6.243137 5.748636 10.259113 6.749720 27 C 4.882239 7.240986 6.555138 10.498767 7.364328 28 C 6.137912 8.534840 7.909173 11.834648 8.745853 29 C 6.585734 8.991401 8.551434 12.880101 9.539442 30 C 5.874162 8.214062 7.955366 12.694337 9.080009 31 C 4.527753 6.848235 6.598229 11.451551 7.747390 32 H 6.811791 8.020782 7.118416 8.895199 7.198176 33 H 5.697799 7.609159 7.193360 11.234686 8.049584 34 H 2.453238 4.195556 3.175786 7.072213 3.772572 35 H 2.120044 4.267279 4.329105 9.790083 5.699084 36 H 3.489723 1.079778 2.208769 6.611388 2.940054 37 H 4.822895 2.753575 2.729221 4.584752 2.161131 38 H 6.859533 5.077149 4.648624 2.675350 3.403677 39 H 6.179916 5.875683 4.633381 2.675756 3.403976 40 H 3.778624 4.023007 2.686494 4.593625 2.150927 41 H 4.904175 7.143628 6.283726 9.740905 6.905860 42 H 7.650927 10.059211 9.629281 13.898772 10.611348 43 H 6.517739 8.773089 8.654852 13.586043 9.854568 44 H 3.356432 5.095775 4.951318 9.788052 6.059546 45 H 2.579354 3.930744 3.508922 8.030025 4.423294 46 H 2.771819 4.805873 4.202494 8.590654 5.102975 47 H 2.697455 4.501097 4.416763 9.468536 5.611741 48 H 3.440361 5.716502 5.412549 10.249804 6.538562 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789223 2.426690 1.399138 0.000000 25 C 2.414386 2.789152 2.407576 1.386121 0.000000 26 C 8.005997 9.042603 8.998321 7.905038 6.702828 27 C 8.679147 9.581459 9.338059 8.132281 7.057066 28 C 10.062346 10.964769 10.698597 9.472680 8.421871 29 C 10.818467 11.820576 11.681282 10.510833 9.378527 30 C 10.293846 11.396492 11.419784 10.343437 9.121515 31 C 8.937336 10.064413 10.147872 9.122150 7.867830 32 H 7.956355 8.389921 8.114167 7.365342 6.877120 33 H 9.046771 10.005068 10.067334 9.182528 8.135123 34 H 5.091944 5.978572 5.818517 4.709424 3.527068 35 H 6.793373 8.061468 8.385737 7.534701 6.162448 36 H 2.942630 4.261973 5.272392 5.281480 4.281286 37 H 1.084400 2.133407 3.385695 3.873387 3.401969 38 H 2.146857 1.083863 2.157565 3.408462 3.872989 39 H 3.873197 3.408572 2.157005 1.083981 2.147641 40 H 3.395677 3.872704 3.390759 2.142451 1.083569 41 H 8.239369 9.026753 8.651414 7.392893 6.419516 42 H 11.896473 12.887440 12.720145 11.530053 10.419670 43 H 11.021399 12.176218 12.282869 11.252865 9.998205 44 H 6.996871 8.149214 8.469574 7.717642 6.493477 45 H 5.341625 6.429105 6.724687 6.024300 4.851523 46 H 6.461711 7.448863 7.319254 6.159585 4.928100 47 H 6.817066 7.974637 8.117534 7.145047 5.828680 48 H 7.844179 8.946325 8.938185 7.824794 6.542705 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405793 1.385311 0.000000 29 C 2.825200 2.428899 1.384951 0.000000 30 C 2.443014 2.785970 2.380743 1.390395 0.000000 31 C 1.394880 2.378963 2.720507 2.394060 1.384308 32 H 5.560194 5.493278 6.270957 7.038451 7.091831 33 H 3.049529 3.542856 3.917660 3.899474 3.446031 34 H 3.196782 3.609137 4.993484 5.876983 5.634949 35 H 2.758418 4.040126 4.998661 5.055696 4.099462 36 H 7.296783 8.316176 9.604995 10.031185 9.209365 37 H 8.304631 9.118486 10.487299 11.129036 10.480087 38 H 10.013924 10.597591 11.981778 12.807453 12.337649 39 H 8.132129 8.174943 9.462302 10.593262 10.567486 40 H 5.898408 6.137855 7.480934 8.486493 8.320501 41 H 2.146028 1.081634 2.146001 3.402902 3.867498 42 H 3.908179 3.404865 2.147681 1.083161 2.162234 43 H 3.410119 3.868865 3.377281 2.162213 1.083387 44 H 2.752535 3.992727 4.928259 4.987504 4.058860 45 H 3.461349 4.469151 5.690065 6.121610 5.430926 46 H 3.332414 3.678472 4.770738 5.476186 5.248341 47 H 4.010199 4.743038 5.666781 5.989987 5.425547 48 H 2.668765 3.205895 3.956708 4.270972 3.875657 31 32 33 34 35 31 C 0.000000 32 H 6.400402 0.000000 33 H 2.984026 4.162693 0.000000 34 H 4.434791 5.024581 4.939201 0.000000 35 H 2.823819 7.125650 4.718260 3.491067 0.000000 36 H 7.845888 8.834810 8.538028 5.235777 5.212354 37 H 9.101424 8.414125 9.218490 5.622420 6.806253 38 H 10.990936 9.136373 10.836839 6.999292 8.928245 39 H 9.422659 7.413240 9.462637 4.996024 8.072206 40 H 7.124822 6.524241 7.562847 2.752509 5.623854 41 H 3.367016 5.155020 4.125658 3.169527 4.522625 42 H 3.386795 7.796962 4.661480 6.930394 6.062987 43 H 2.135598 7.884429 3.962120 6.556521 4.572154 44 H 2.821535 5.160969 2.696461 3.633608 2.562793 45 H 4.113799 4.605189 3.796818 2.539767 3.070241 46 H 4.258969 7.389614 6.179876 2.648076 3.061398 47 H 4.432698 8.586349 6.758261 3.889309 2.512520 48 H 3.076792 7.833440 5.640694 3.743051 2.474037 36 37 38 39 40 36 H 0.000000 37 H 2.336607 0.000000 38 H 4.726910 2.457403 0.000000 39 H 6.291843 4.957328 4.303443 0.000000 40 H 4.747465 4.298087 4.956549 2.472127 0.000000 41 H 8.219365 8.790216 10.065197 7.333064 5.455601 42 H 11.095111 12.212107 13.878821 11.571719 9.507935 43 H 9.719340 11.123939 13.085605 11.529311 9.238717 44 H 5.985876 7.000234 8.945417 8.242337 6.075913 45 H 4.836273 5.447277 7.241122 6.598873 4.561209 46 H 5.816733 6.899193 8.475809 6.380841 4.040750 47 H 5.393064 7.007480 8.908467 7.556062 5.157866 48 H 6.714319 8.125877 9.936830 8.085840 5.700277 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518512 0.000000 44 H 4.475534 5.984450 4.538669 0.000000 45 H 4.538516 7.176775 6.087463 1.771965 0.000000 46 H 3.518094 6.436069 6.082767 4.762098 4.411243 47 H 4.911924 6.909447 6.005967 4.907017 4.852966 48 H 3.563903 5.172212 4.573852 4.424177 4.756211 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774625 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319174 0.0729740 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4801187697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4376626142 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000011 0.000001 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3661 3554. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3668 3569. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000368 0.000001911 0.000001328 2 9 0.000000370 0.000002417 0.000001282 3 9 -0.000002082 -0.000000311 -0.000000102 4 8 -0.000001220 -0.000000414 0.000001374 5 7 0.000001167 0.000000115 -0.000000349 6 7 0.000002008 -0.000001440 0.000000485 7 7 0.000000381 -0.000001994 -0.000000556 8 7 0.000000396 -0.000000826 -0.000000004 9 7 0.000000042 -0.000003968 -0.000001459 10 6 0.000002510 -0.000001548 -0.000000604 11 6 0.000002780 0.000000177 -0.000000786 12 6 0.000001327 0.000000213 -0.000000261 13 6 0.000001187 0.000000184 0.000000331 14 6 -0.000001370 0.000002048 0.000000990 15 6 -0.000001946 0.000001519 0.000001158 16 6 -0.000001061 0.000001315 0.000000426 17 6 0.000000391 0.000001057 0.000000646 18 6 -0.000000036 0.000000511 0.000000566 19 6 0.000000398 -0.000001203 -0.000001588 20 6 -0.000000224 0.000000007 -0.000000151 21 6 0.000000178 -0.000000206 -0.000001145 22 6 0.000000582 -0.000001330 -0.000000131 23 6 -0.000000616 -0.000002450 -0.000000845 24 6 -0.000000835 -0.000001851 -0.000001782 25 6 -0.000000592 -0.000000635 -0.000000942 26 6 -0.000000158 0.000000197 0.000000004 27 6 -0.000000536 -0.000000034 -0.000001270 28 6 -0.000000665 -0.000000293 -0.000000412 29 6 -0.000001128 0.000000741 0.000000533 30 6 0.000000231 0.000001224 -0.000000034 31 6 -0.000000993 0.000001498 0.000000533 32 1 0.000002487 -0.000002523 -0.000000833 33 1 0.000001820 -0.000000064 0.000000945 34 1 0.000000100 -0.000000105 -0.000001455 35 1 -0.000000275 0.000001569 0.000000867 36 1 0.000000556 0.000001541 0.000000887 37 1 0.000001315 0.000000092 0.000000106 38 1 0.000001065 -0.000001159 -0.000000492 39 1 -0.000000931 -0.000002200 -0.000001535 40 1 -0.000001171 -0.000000893 -0.000000479 41 1 -0.000001106 -0.000000622 -0.000000463 42 1 -0.000000982 0.000000858 0.000000554 43 1 -0.000000014 0.000001989 0.000001356 44 1 0.000001391 0.000000701 0.000000941 45 1 0.000000975 -0.000000047 0.000000848 46 1 -0.000001473 0.000000404 -0.000000005 47 1 -0.000001875 0.000002030 0.000000824 48 1 -0.000002002 0.000001801 0.000000701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003968 RMS 0.000001180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001330 RMS 0.000000325 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 DE= 1.55D-11 DEPred=-7.03D-11 R=-2.20D-01 Trust test=-2.20D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00267 0.00399 0.00573 0.00658 Eigenvalues --- 0.00853 0.00890 0.01125 0.01286 0.01509 Eigenvalues --- 0.01638 0.01694 0.01845 0.01956 0.01988 Eigenvalues --- 0.02038 0.02097 0.02130 0.02164 0.02190 Eigenvalues --- 0.02199 0.02224 0.02230 0.02243 0.02256 Eigenvalues --- 0.02301 0.02399 0.02464 0.02571 0.02789 Eigenvalues --- 0.02945 0.03241 0.03749 0.04361 0.04617 Eigenvalues --- 0.04849 0.05097 0.05376 0.05513 0.05542 Eigenvalues --- 0.05644 0.05946 0.06128 0.07043 0.07683 Eigenvalues --- 0.08292 0.08606 0.08922 0.09298 0.11762 Eigenvalues --- 0.12396 0.13871 0.14194 0.14563 0.14933 Eigenvalues --- 0.15120 0.15240 0.15756 0.15848 0.15898 Eigenvalues --- 0.15972 0.15986 0.16111 0.16326 0.17688 Eigenvalues --- 0.17696 0.18691 0.19238 0.20154 0.21353 Eigenvalues --- 0.21692 0.21991 0.22213 0.22586 0.22922 Eigenvalues --- 0.22995 0.23326 0.23755 0.24286 0.24917 Eigenvalues --- 0.25097 0.25418 0.26024 0.26524 0.26976 Eigenvalues --- 0.28426 0.29223 0.29998 0.31143 0.31512 Eigenvalues --- 0.31981 0.32445 0.33021 0.34019 0.34334 Eigenvalues --- 0.34480 0.34518 0.34713 0.34974 0.35262 Eigenvalues --- 0.35367 0.35437 0.35461 0.35524 0.35572 Eigenvalues --- 0.35631 0.35880 0.36068 0.36139 0.36529 Eigenvalues --- 0.37299 0.37872 0.38848 0.39705 0.41054 Eigenvalues --- 0.41474 0.42396 0.43019 0.44909 0.45354 Eigenvalues --- 0.46134 0.46221 0.46966 0.47755 0.47896 Eigenvalues --- 0.48659 0.48875 0.48960 0.50219 0.50759 Eigenvalues --- 0.52247 0.53009 0.54627 0.55144 0.60172 Eigenvalues --- 0.63476 0.66365 1.25831 Eigenvalue 1 is 9.09D-07 Eigenvector: A85 D53 D65 D67 D52 1 -0.35609 -0.24205 0.23538 0.23404 -0.21677 D49 D25 D63 D11 D48 1 -0.19848 -0.18425 0.18414 0.17535 -0.17320 En-DIIS/RFO-DIIS IScMMF= 0 using points: 99 98 97 96 95 RFO step: Lambda=-7.42017348D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05443 0.02603 0.09560 0.02854 0.79541 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 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00001 0.00000 0.00001 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86024 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90808 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91485 0.00000 -0.00001 0.00000 -0.00001 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15197 0.00000 0.00000 0.00000 0.00000 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 A85 3.14189 0.00000 0.00002 0.00001 0.00002 3.14191 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12763 0.00000 0.00000 0.00000 0.00000 3.12763 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11307 0.00000 0.00000 0.00000 -0.00001 -3.11308 D5 1.26403 0.00000 0.00002 0.00000 0.00002 1.26405 D6 -0.84944 0.00000 0.00002 0.00000 0.00002 -0.84942 D7 -2.95045 0.00000 0.00003 0.00000 0.00002 -2.95043 D8 0.00509 0.00000 0.00000 0.00000 0.00000 0.00509 D9 3.08665 0.00000 -0.00001 0.00000 0.00000 3.08665 D10 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D11 -3.14020 0.00000 0.00001 0.00000 0.00000 -3.14020 D12 -3.08130 0.00000 0.00001 0.00000 0.00000 -3.08130 D13 0.06779 0.00000 0.00001 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D51 -1.06628 0.00000 0.00001 0.00000 0.00002 -1.06627 D52 -2.13108 0.00000 0.00001 0.00000 0.00001 -2.13107 D53 1.04243 0.00000 0.00001 0.00000 0.00001 1.04244 D54 1.00703 0.00000 -0.00002 0.00000 -0.00002 1.00701 D55 3.10351 0.00000 -0.00002 0.00000 -0.00002 3.10349 D56 -1.08915 0.00000 -0.00002 0.00000 -0.00002 -1.08917 D57 -1.13156 0.00000 -0.00002 0.00000 -0.00002 -1.13158 D58 0.96492 0.00000 -0.00002 0.00000 -0.00001 0.96490 D59 3.05545 0.00000 -0.00002 0.00000 -0.00002 3.05543 D60 3.08499 0.00000 -0.00002 0.00000 -0.00002 3.08497 D61 -1.10172 0.00000 -0.00002 0.00000 -0.00002 -1.10173 D62 0.98882 0.00000 -0.00002 0.00000 -0.00002 0.98880 D63 2.36967 0.00000 -0.00001 0.00000 -0.00001 2.36967 D64 -0.78749 0.00000 -0.00001 0.00000 -0.00001 -0.78750 D65 -1.76458 0.00000 -0.00001 0.00000 -0.00001 -1.76459 D66 1.36144 0.00000 -0.00002 0.00000 -0.00002 1.36143 D67 0.30965 0.00000 -0.00001 0.00000 -0.00001 0.30964 D68 -2.84751 0.00000 -0.00002 0.00000 -0.00002 -2.84753 D69 -0.01465 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13765 0.00000 -0.00001 0.00000 -0.00001 3.13764 D71 3.10443 0.00000 0.00000 0.00000 0.00000 3.10444 D72 -0.02645 0.00000 0.00000 0.00000 0.00000 -0.02645 D73 2.83197 0.00000 0.00000 0.00000 0.00000 2.83198 D74 -0.30741 0.00000 0.00000 0.00000 0.00000 -0.30741 D75 -0.32082 0.00000 0.00000 0.00000 0.00001 -0.32081 D76 2.82298 0.00000 0.00000 0.00000 0.00001 2.82299 D77 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D78 -0.02757 0.00000 0.00000 0.00000 0.00000 -0.02757 D79 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D80 3.11183 0.00000 0.00000 0.00000 0.00000 3.11183 D81 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D82 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D83 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D84 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14054 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11602 0.00000 0.00000 0.00000 0.00000 -3.11601 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13800 0.00000 0.00000 0.00000 0.00000 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D92 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14158 0.00000 0.00001 0.00000 0.00000 3.14158 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13508 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10964 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02718 0.00000 0.00000 0.00000 0.00000 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02217 0.00000 0.00000 0.00000 0.00000 -0.02217 D106 3.10870 0.00000 0.00000 0.00000 0.00000 3.10869 D107 -3.13280 0.00000 0.00000 0.00000 0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00068 D118 3.14117 0.00000 0.00000 0.00000 -0.00001 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 -0.00001 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.235905D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.927627 6.677161 2 9 0 -2.007183 10.812288 2.835669 3 9 0 2.411856 9.469690 -0.000258 4 8 0 1.072977 8.393449 4.471024 5 7 0 1.117293 11.169554 5.084518 6 7 0 2.151589 10.906400 5.915086 7 7 0 2.699980 12.550454 4.462612 8 7 0 -0.511364 7.358186 6.486193 9 7 0 3.789782 4.282009 11.978686 10 6 0 3.071512 11.759021 5.503608 11 6 0 1.464419 12.145019 4.227303 12 6 0 -0.104904 10.396108 5.145249 13 6 0 -0.064512 9.169011 4.193339 14 6 0 -1.365195 8.319385 4.372093 15 6 0 -1.373703 7.104173 3.433479 16 6 0 -1.499357 7.859260 5.800295 17 6 0 -2.209256 7.235649 8.040486 18 6 0 -0.890930 7.007122 7.765299 19 6 0 2.997869 4.744369 11.268501 20 6 0 0.109710 6.429041 8.681389 21 6 0 -0.108378 6.398539 10.064210 22 6 0 0.832842 5.843721 10.916369 23 6 0 2.017541 5.316289 10.389661 24 6 0 2.251318 5.349035 9.010579 25 6 0 1.300639 5.902679 8.167358 26 6 0 0.062354 9.652419 2.751271 27 6 0 1.187876 9.325571 1.997015 28 6 0 1.313106 9.799845 0.701459 29 6 0 0.352734 10.600417 0.105759 30 6 0 -0.775802 10.932656 0.846852 31 6 0 -0.899418 10.457764 2.141266 32 1 0 4.042490 11.816306 5.974908 33 1 0 0.795175 12.524367 3.468594 34 1 0 0.904883 7.946718 5.320347 35 1 0 -2.219823 8.956943 4.135778 36 1 0 -2.757766 7.022025 8.945705 37 1 0 -1.011560 6.825669 10.485806 38 1 0 0.658258 5.825576 11.985924 39 1 0 3.170055 4.940558 8.605506 40 1 0 1.475472 5.924355 7.098206 41 1 0 1.961234 8.705595 2.430004 42 1 0 0.485213 10.953996 -0.909460 43 1 0 -1.559169 11.555913 0.432590 44 1 0 -0.946179 11.045187 4.900585 45 1 0 -0.210393 10.061386 6.177539 46 1 0 -0.494477 6.482331 3.614598 47 1 0 -2.270266 6.502749 3.599894 48 1 0 -1.365003 7.426580 2.389904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904078 0.000000 3 F 8.727961 5.419683 0.000000 4 O 4.649237 4.244120 4.789911 0.000000 5 N 5.471773 3.866176 5.515468 2.843431 0.000000 6 N 5.993299 5.175622 6.092879 3.092514 1.352354 7 N 7.660526 5.274993 5.430593 4.464068 2.190559 8 N 2.553187 5.243532 7.421436 2.764564 4.375356 9 N 9.348877 12.642947 13.126531 8.980532 10.104950 10 C 7.268695 5.814409 5.997394 4.048141 2.083766 11 C 6.607262 3.970496 5.091886 3.779802 1.344190 12 C 4.096424 3.020933 5.802463 2.419220 1.447644 13 C 4.035576 2.884025 4.879454 1.404452 2.488581 14 C 2.848902 2.997885 5.891245 2.441302 3.846266 15 C 3.717709 3.809041 5.631756 2.953807 5.045624 16 C 1.733276 4.215124 7.178961 2.944354 4.279865 17 C 1.718019 6.318489 9.539349 4.985440 5.939636 18 C 2.539618 6.326656 8.790707 4.078123 5.342789 19 C 8.191635 11.531820 12.233438 7.951522 9.113793 20 C 3.986087 7.607006 9.482427 4.744888 6.035327 21 C 4.704327 8.679773 10.820216 6.054668 7.004440 22 C 6.078640 9.902026 11.610929 6.935507 7.902904 23 C 6.760642 10.171883 11.196278 6.737313 7.950830 24 C 6.292521 9.279627 9.909629 5.591467 7.111850 25 C 4.975500 7.966986 8.981554 4.463032 6.105529 26 C 5.265179 2.373901 3.622770 2.358795 2.976347 27 C 6.429379 3.622440 2.346913 2.646275 3.596934 28 C 7.599732 4.074826 1.344865 4.030537 4.596265 29 C 7.843495 3.614762 2.351546 4.944188 5.069173 30 C 6.923744 2.342259 3.608190 4.795849 4.647338 31 C 5.599876 1.354631 4.065336 3.685038 3.638201 32 H 8.069183 6.889225 6.623307 4.774476 3.125357 33 H 6.765681 3.344400 4.896697 4.259873 2.133188 34 H 4.127231 4.781762 5.735787 0.974256 3.238426 35 H 2.848819 2.275479 6.230743 3.357447 4.114863 36 H 2.453914 7.229247 10.618207 6.047989 6.864900 37 H 4.432358 8.683835 11.343199 6.555977 7.250880 38 H 6.777356 10.756350 12.650029 7.952339 8.740608 39 H 7.114993 9.724815 9.754336 5.780496 7.443895 40 H 4.914951 7.361386 7.989645 3.627743 5.629863 41 H 6.571685 4.511215 2.587098 2.247709 3.718842 42 H 8.877669 4.500901 2.596491 5.987610 6.031067 43 H 7.363065 2.555089 4.506521 5.765268 5.380814 44 H 4.130917 2.333206 6.146289 3.360540 2.075384 45 H 3.541878 3.867868 6.737320 2.709474 2.045845 46 H 4.208361 4.652262 5.517090 2.615866 5.169965 47 H 3.467284 4.384675 6.609546 3.938386 5.954724 48 H 4.613207 3.474784 4.914452 3.348080 5.237614 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472952 6.431739 0.000000 9 N 9.128716 11.227031 7.624316 0.000000 10 C 1.320052 1.359440 5.759325 9.917068 0.000000 11 C 2.203405 1.321499 5.649785 11.283536 2.088229 12 C 2.438198 3.602023 3.345491 9.962261 3.474992 13 C 3.300611 4.375966 2.955663 9.967446 4.273126 14 C 4.630469 5.868201 2.474339 10.036655 5.726761 15 C 5.748303 6.878662 3.182329 10.375295 6.761138 16 C 4.756852 6.436702 1.302944 8.885056 6.015730 17 C 6.083477 8.071489 2.305142 7.760274 7.401564 18 C 5.280585 7.384505 1.379648 6.862065 6.587620 19 C 8.206453 10.360688 6.482070 1.159855 9.079910 20 C 5.645214 7.872692 2.463316 5.387471 6.875991 21 C 6.530198 8.781278 3.726328 4.831207 7.723054 22 C 7.237585 9.493021 4.871031 3.508697 8.324686 23 C 7.161643 9.377035 5.079543 2.595298 8.154334 24 C 6.362100 8.529111 4.247543 3.509284 7.352515 25 C 5.552842 7.737972 2.868479 4.832041 6.672952 26 C 3.993382 4.276023 4.420668 11.308413 4.590008 27 C 4.333480 4.331916 5.187556 11.482211 4.665401 28 C 5.395315 4.861640 6.538619 12.796729 5.476404 29 C 6.089154 5.319246 7.208930 13.881713 6.153934 30 C 5.852974 5.269919 6.681985 13.747486 6.096728 31 C 4.873565 4.766934 5.351295 12.526107 5.363479 32 H 2.099289 2.151360 6.393265 9.637159 1.080834 33 H 3.231564 2.148729 6.123918 12.219894 3.147817 34 H 3.266145 5.015224 1.926479 8.129343 4.388795 35 H 5.106424 6.101197 3.316521 10.930763 6.141729 36 H 6.955199 8.969317 3.347914 7.718617 8.262424 37 H 6.895603 9.100965 4.065793 5.634872 8.113676 38 H 8.056046 10.295283 5.827860 3.491288 9.113177 39 H 6.623208 8.677273 4.887663 3.492291 7.491523 40 H 5.165044 7.235398 2.525460 5.645565 6.255671 41 H 4.126206 4.411370 4.937806 10.681246 4.472491 42 H 7.025206 6.026030 8.283641 14.884216 6.961642 43 H 6.652020 5.947314 7.440761 14.657192 6.870203 44 H 3.262613 3.968895 4.036979 10.875174 4.124929 45 H 2.522279 4.196035 2.737360 9.113501 3.755936 46 H 5.645024 6.909834 3.002243 9.651645 6.642899 47 H 6.656204 7.875427 3.486579 10.576390 7.732213 48 H 6.074741 6.861071 4.184849 11.331587 6.938867 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345954 1.553555 0.000000 14 C 4.760583 2.549291 1.563839 0.000000 15 C 5.839112 3.921332 2.560259 1.535516 0.000000 16 C 5.442977 2.968027 2.521217 1.506478 2.487521 17 C 7.220676 4.774850 4.810234 3.917146 4.684010 18 C 6.668064 4.355196 4.256246 3.668898 4.359720 19 C 10.329549 8.891770 8.888957 8.909407 9.277225 20 C 7.372010 5.318643 5.261215 4.931408 5.495169 21 C 8.340576 6.338513 6.491884 6.137543 6.787162 22 C 9.211344 7.410089 7.553934 7.334018 7.902609 23 C 9.214779 7.603499 7.587675 7.528121 7.942640 24 C 8.347715 6.779786 6.569709 6.589211 6.879341 25 C 7.383608 5.594604 5.322160 5.229835 5.568241 26 C 3.218309 2.512406 1.526218 2.538097 3.003535 27 C 3.605544 3.567732 2.533146 3.629266 3.682353 28 C 4.237253 4.702505 3.806443 4.778976 4.685032 29 C 4.539688 5.064350 4.351015 5.133809 5.126210 30 C 4.232713 4.383401 3.849072 4.427628 4.658905 31 C 3.575766 3.107888 2.562998 3.125092 3.625097 32 H 3.131873 4.461633 5.200925 6.636304 7.615656 33 H 1.080478 2.854960 3.538747 4.813042 5.838130 34 H 4.374192 2.655153 1.924544 2.488236 3.076054 35 H 4.872971 2.750111 2.166484 1.092115 2.154507 36 H 8.144645 5.732851 5.869254 4.953819 5.683926 37 H 8.578742 6.487804 6.781097 6.303470 7.067109 38 H 10.038997 8.262386 8.510307 8.263406 8.883018 39 H 8.601286 7.243049 6.914437 7.064471 7.216428 40 H 6.851196 5.129153 4.619264 4.608389 4.789572 41 H 3.912385 3.807798 2.725391 3.871176 3.833187 42 H 5.363182 6.108926 5.433869 6.185465 6.094081 43 H 4.887635 5.066477 4.698355 5.102198 5.371938 44 H 2.733847 1.090371 2.190336 2.808002 4.226910 45 H 3.309070 1.090316 2.180519 2.761842 4.198603 46 H 6.023182 4.220464 2.781738 2.169497 1.092031 47 H 6.795345 4.715417 3.510909 2.171545 1.092350 48 H 5.800460 4.242391 2.824840 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734913 6.613676 5.702213 0.000000 20 C 3.596572 2.537513 1.474679 4.227616 0.000000 21 C 4.716938 3.034782 2.503548 3.719592 1.400245 22 C 5.972919 4.411635 3.775464 2.453552 2.420878 23 C 6.316451 5.202728 4.266778 1.435443 2.792173 24 C 5.538476 4.939343 3.764797 2.453808 2.421005 25 C 4.155860 3.756630 2.486850 3.720130 1.399857 26 C 3.866640 6.243139 5.748637 10.259114 6.749719 27 C 4.882235 7.240982 6.555131 10.498759 7.364318 28 C 6.137910 8.534837 7.909167 11.834638 8.745843 29 C 6.585736 8.991404 8.551434 12.880096 9.539438 30 C 5.874171 8.214074 7.955374 12.694340 9.080014 31 C 4.527763 6.848248 6.598239 11.451557 7.747397 32 H 6.811811 8.020807 7.118454 8.895261 7.198224 33 H 5.697800 7.609161 7.193373 11.234714 8.049602 34 H 2.453236 4.195549 3.175780 7.072212 3.772565 35 H 2.120047 4.267284 4.329109 9.790089 5.699087 36 H 3.489723 1.079778 2.208768 6.611387 2.940053 37 H 4.822890 2.753570 2.729218 4.584752 2.161129 38 H 6.859532 5.077147 4.648625 2.675348 3.403678 39 H 6.179922 5.875685 4.633382 2.675759 3.403976 40 H 3.778629 4.023009 2.686495 4.593628 2.150926 41 H 4.904165 7.143615 6.283712 9.740891 6.905843 42 H 7.650929 10.059214 9.629280 13.898765 10.611343 43 H 6.517751 8.773105 8.654864 13.586049 9.854576 44 H 3.356429 5.095775 4.951324 9.788064 6.059554 45 H 2.579360 3.930752 3.508938 8.030039 4.423309 46 H 2.771820 4.805875 4.202487 8.590648 5.102965 47 H 2.697440 4.501080 4.416736 9.468511 5.611712 48 H 3.440353 5.716493 5.412537 10.249800 6.538551 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407578 1.386121 0.000000 26 C 8.005995 9.042602 8.998321 7.905037 6.702827 27 C 8.679137 9.581451 9.338050 8.132270 7.057056 28 C 10.062336 10.964759 10.698587 9.472667 8.421859 29 C 10.818464 11.820573 11.681277 10.510825 9.378520 30 C 10.293850 11.396497 11.419787 10.343438 9.121517 31 C 8.937343 10.064420 10.147878 9.122154 7.867835 32 H 7.956400 8.389973 8.114227 7.365405 6.877177 33 H 9.046786 10.005089 10.067360 9.182556 8.135148 34 H 5.091934 5.978566 5.818514 4.709422 3.527065 35 H 6.793375 8.061472 8.385742 7.534706 6.162453 36 H 2.942626 4.261969 5.272390 5.281480 4.281287 37 H 1.084399 2.133407 3.385694 3.873386 3.401967 38 H 2.146859 1.083862 2.157564 3.408462 3.872990 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395675 3.872704 3.390760 2.142451 1.083569 41 H 8.239351 9.026737 8.651399 7.392876 6.419498 42 H 11.896469 12.887435 12.720137 11.530042 10.419661 43 H 11.021407 12.176226 12.282875 11.252868 9.998210 44 H 6.996876 8.149222 8.469585 7.717654 6.493488 45 H 5.341636 6.429117 6.724702 6.024316 4.851540 46 H 6.461701 7.448855 7.319246 6.159574 4.928089 47 H 6.817038 7.974610 8.117506 7.145018 5.828651 48 H 7.844166 8.946315 8.938178 7.824787 6.542698 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405794 1.385310 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390394 0.000000 31 C 1.394881 2.378963 2.720508 2.394060 1.384309 32 H 5.560192 5.493288 6.270958 7.038437 7.091808 33 H 3.049535 3.542888 3.917691 3.899486 3.446018 34 H 3.196783 3.609135 4.993481 5.876982 5.634951 35 H 2.758420 4.040125 4.998662 5.055701 4.099472 36 H 7.296785 8.316171 9.604992 10.031189 9.209377 37 H 8.304627 9.118475 10.487289 11.129034 10.480093 38 H 10.013923 10.597583 11.981769 12.807450 12.337654 39 H 8.132128 8.174932 9.462287 10.593252 10.567484 40 H 5.898408 6.137845 7.480920 8.486485 8.320501 41 H 2.146028 1.081634 2.146001 3.402902 3.867498 42 H 3.908179 3.404864 2.147680 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752544 3.992742 4.928276 4.987520 4.058872 45 H 3.461352 4.469157 5.690071 6.121616 5.430932 46 H 3.332395 3.678438 4.770707 5.476163 5.248329 47 H 4.010198 4.743025 5.666773 5.989990 5.425562 48 H 2.668762 3.205888 3.956704 4.270970 3.875659 31 32 33 34 35 31 C 0.000000 32 H 6.400383 0.000000 33 H 2.984006 4.162694 0.000000 34 H 4.434795 5.024613 4.939220 0.000000 35 H 2.823829 7.125653 4.718247 3.491067 0.000000 36 H 7.845900 8.834832 8.538027 5.235769 5.212360 37 H 9.101430 8.414159 9.218498 5.622408 6.806253 38 H 10.990942 9.136421 10.836857 6.999285 8.928248 39 H 9.422662 7.413305 9.462667 4.996026 8.072212 40 H 7.124827 6.524299 7.562874 2.752510 5.623858 41 H 3.367016 5.155046 4.125698 3.169520 4.522619 42 H 3.386795 7.796944 4.661491 6.930392 6.062991 43 H 2.135598 7.884395 3.962090 6.556524 4.572167 44 H 2.821541 5.160971 2.696458 3.633613 2.562784 45 H 4.113802 4.605195 3.796818 2.539771 3.070243 46 H 4.258962 7.389616 6.179864 2.648059 3.061398 47 H 4.432715 8.586353 6.758257 3.889289 2.512525 48 H 3.076795 7.833450 5.640689 3.743049 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336600 0.000000 38 H 4.726906 2.457404 0.000000 39 H 6.291844 4.957326 4.303442 0.000000 40 H 4.747466 4.298084 4.956549 2.472128 0.000000 41 H 8.219351 8.790198 10.065181 7.333046 5.455582 42 H 11.095115 12.212104 13.878817 11.571706 9.507924 43 H 9.719357 11.123948 13.085614 11.529312 9.238720 44 H 5.985873 7.000235 8.945423 8.242349 6.075925 45 H 4.836277 5.447283 7.241131 6.598889 4.561228 46 H 5.816738 6.899185 8.475802 6.380832 4.040738 47 H 5.393051 7.007453 8.908441 7.556036 5.157837 48 H 6.714311 8.125862 9.936820 8.085836 5.700271 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475547 5.984465 4.538676 0.000000 45 H 4.538519 7.176780 6.087466 1.771964 0.000000 46 H 3.518052 6.436046 6.082761 4.762086 4.411237 47 H 4.911900 6.909452 6.005991 4.907010 4.852960 48 H 3.563894 5.172211 4.573858 4.424167 4.756207 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319168 0.0729738 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4786653741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4362092326 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000018 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3671 3559. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2847 2398. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000158 0.000001913 0.000001222 2 9 0.000000621 0.000001582 0.000001174 3 9 -0.000001666 -0.000000495 -0.000000597 4 8 -0.000000346 -0.000000390 -0.000000380 5 7 0.000001992 -0.000000021 -0.000000199 6 7 0.000001137 -0.000001092 -0.000000685 7 7 0.000001950 -0.000001401 -0.000000521 8 7 -0.000000272 0.000000228 0.000000744 9 7 -0.000000140 -0.000002606 -0.000002203 10 6 0.000002126 -0.000001903 -0.000000360 11 6 0.000001662 -0.000000954 0.000000224 12 6 0.000001199 0.000000425 0.000000655 13 6 -0.000000019 0.000000548 0.000000186 14 6 -0.000000465 0.000001033 0.000000596 15 6 -0.000001573 0.000001375 0.000000322 16 6 -0.000000238 0.000001119 0.000000991 17 6 0.000000381 0.000001162 0.000000830 18 6 0.000000109 0.000000748 -0.000000240 19 6 -0.000000295 -0.000003015 -0.000001551 20 6 0.000000056 -0.000000355 -0.000000306 21 6 0.000000638 -0.000000549 0.000000086 22 6 0.000000422 -0.000001026 -0.000000851 23 6 0.000000085 -0.000001694 -0.000001278 24 6 -0.000000629 -0.000001744 -0.000000849 25 6 -0.000000692 -0.000000852 -0.000000704 26 6 -0.000000026 0.000000617 0.000000207 27 6 -0.000000868 -0.000000066 -0.000000148 28 6 -0.000000991 -0.000000099 -0.000000206 29 6 -0.000000465 0.000000737 0.000000178 30 6 -0.000000596 0.000001258 0.000001095 31 6 -0.000000599 0.000001428 0.000000902 32 1 0.000002360 -0.000002414 -0.000001023 33 1 0.000001764 0.000000067 0.000000587 34 1 -0.000000427 -0.000000356 -0.000000319 35 1 -0.000000454 0.000001989 0.000000982 36 1 0.000000364 0.000001413 0.000000957 37 1 0.000000869 0.000000147 0.000000364 38 1 0.000000829 -0.000001101 -0.000000455 39 1 -0.000001002 -0.000002277 -0.000001695 40 1 -0.000000948 -0.000000950 -0.000000839 41 1 -0.000001117 -0.000000488 -0.000000663 42 1 -0.000000944 0.000000885 0.000000235 43 1 -0.000000095 0.000001911 0.000001129 44 1 0.000001333 0.000000963 0.000000812 45 1 0.000001203 0.000000135 0.000000408 46 1 -0.000002080 0.000000801 0.000000043 47 1 -0.000002068 0.000001894 0.000000761 48 1 -0.000001924 0.000001473 0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003015 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000701 RMS 0.000000134 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 DE= -1.76D-10 DEPred=-1.24D-10 R= 1.42D+00 Trust test= 1.42D+00 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00007 0.00200 0.00311 0.00464 Eigenvalues --- 0.00798 0.00902 0.01004 0.01162 0.01538 Eigenvalues --- 0.01625 0.01698 0.01832 0.01855 0.01884 Eigenvalues --- 0.02003 0.02095 0.02109 0.02159 0.02171 Eigenvalues --- 0.02192 0.02222 0.02230 0.02248 0.02279 Eigenvalues --- 0.02319 0.02361 0.02520 0.02645 0.02869 Eigenvalues --- 0.03075 0.03551 0.03667 0.03843 0.04070 Eigenvalues --- 0.04429 0.04748 0.05076 0.05457 0.05492 Eigenvalues --- 0.05581 0.05778 0.06211 0.06417 0.06976 Eigenvalues --- 0.07820 0.08194 0.08815 0.09121 0.11295 Eigenvalues --- 0.12368 0.12861 0.13958 0.14301 0.14947 Eigenvalues --- 0.15243 0.15324 0.15620 0.15785 0.15877 Eigenvalues --- 0.15903 0.15948 0.16032 0.16625 0.16826 Eigenvalues --- 0.17270 0.17775 0.18387 0.19468 0.20583 Eigenvalues --- 0.20962 0.21590 0.22035 0.22316 0.22534 Eigenvalues --- 0.23019 0.23344 0.23670 0.24306 0.25050 Eigenvalues --- 0.25136 0.25677 0.25819 0.26204 0.27278 Eigenvalues --- 0.28193 0.28423 0.28836 0.30135 0.31167 Eigenvalues --- 0.32427 0.32525 0.33135 0.34015 0.34230 Eigenvalues --- 0.34442 0.34638 0.34701 0.34804 0.35068 Eigenvalues --- 0.35185 0.35389 0.35436 0.35500 0.35563 Eigenvalues --- 0.35700 0.35819 0.35842 0.35919 0.36276 Eigenvalues --- 0.36909 0.37681 0.38097 0.38835 0.40116 Eigenvalues --- 0.40932 0.42600 0.43098 0.44502 0.45194 Eigenvalues --- 0.45532 0.45913 0.46591 0.47362 0.47751 Eigenvalues --- 0.48188 0.48437 0.49498 0.49986 0.50361 Eigenvalues --- 0.51875 0.53130 0.54098 0.55023 0.59528 Eigenvalues --- 0.63012 0.65171 1.25446 Eigenvalue 1 is 5.48D-08 Eigenvector: D73 D13 D74 D75 D5 1 0.31206 0.30704 0.24632 0.22838 -0.20423 D12 D9 D7 D63 D6 1 0.20001 -0.19715 -0.18323 -0.18239 -0.16267 Eigenvalue 2 is 7.30D-05 Eigenvector: D32 D31 D35 D34 D18 1 0.23193 0.22541 0.19172 0.18519 0.17893 D30 D19 D60 D38 D54 1 0.17363 0.16888 -0.16664 0.16140 -0.15633 En-DIIS/RFO-DIIS IScMMF= 0 using points: 100 99 98 97 96 RFO step: Lambda=-9.72146068D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.49859 0.16186 0.23607 0.07380 0.02968 Iteration 1 RMS(Cart)= 0.00013445 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 3.27542 0.00000 0.00000 0.00004 0.00004 3.27545 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24658 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 -0.00001 -0.00001 2.54142 R5 2.65403 0.00000 0.00000 0.00001 0.00001 2.65403 R6 1.84108 0.00000 0.00000 -0.00002 -0.00002 1.84106 R7 2.55558 0.00000 0.00000 0.00001 0.00001 2.55559 R8 2.54015 0.00000 0.00000 -0.00001 -0.00001 2.54014 R9 2.73565 0.00000 0.00000 -0.00001 -0.00001 2.73564 R10 2.49454 0.00000 0.00000 -0.00001 -0.00001 2.49453 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56898 R12 2.49727 0.00000 0.00000 -0.00002 -0.00002 2.49725 R13 2.46221 0.00000 0.00000 -0.00003 -0.00003 2.46218 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 -0.00001 -0.00001 2.19180 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 -0.00001 -0.00001 2.04180 R18 2.93579 0.00000 0.00000 -0.00003 -0.00003 2.93577 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R20 2.06040 0.00000 0.00000 0.00001 0.00001 2.06041 R21 2.95523 0.00000 0.00000 0.00004 0.00004 2.95526 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 -0.00001 -0.00001 2.84682 R25 2.06380 0.00000 0.00000 0.00001 0.00001 2.06381 R26 2.06364 0.00000 0.00000 -0.00001 -0.00001 2.06363 R27 2.06424 0.00000 0.00000 0.00001 0.00001 2.06425 R28 2.06410 0.00000 0.00000 0.00001 0.00001 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00001 0.00001 2.04049 R31 2.78674 0.00000 0.00000 -0.00002 -0.00002 2.78672 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 -0.00001 -0.00001 2.64607 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 -0.00001 2.61840 R36 2.04922 0.00000 0.00000 0.00001 0.00001 2.04923 R37 2.64502 0.00000 0.00000 -0.00001 -0.00001 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 -0.00002 -0.00002 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00001 0.00001 2.63381 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 -0.00001 -0.00001 2.61784 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04398 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 -0.00001 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00001 0.00001 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56332 0.00000 0.00000 -0.00001 -0.00001 1.56331 A2 1.86067 0.00000 0.00000 0.00003 0.00003 1.86070 A3 1.91279 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11294 0.00000 0.00000 -0.00003 -0.00003 2.11291 A5 2.25557 0.00000 0.00000 0.00002 0.00002 2.25559 A6 1.78836 0.00000 0.00000 -0.00001 -0.00001 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12276 0.00000 0.00000 0.00001 0.00002 2.12278 A11 2.15145 0.00000 0.00000 -0.00001 -0.00001 2.15144 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00003 0.00003 1.95452 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 -0.00001 -0.00001 1.86023 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 -0.00001 -0.00001 1.91786 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89711 A21 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0.00001 0.00072 D123 -0.00873 0.00000 0.00000 0.00002 0.00002 -0.00871 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000691 0.000006 NO RMS Displacement 0.000134 0.000004 NO Predicted change in Energy=-4.236072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992856 7.927761 6.677146 2 9 0 -2.007202 10.812253 2.835659 3 9 0 2.411678 9.469595 -0.000468 4 8 0 1.073070 8.393530 4.470991 5 7 0 1.117296 11.169581 5.084627 6 7 0 2.151511 10.906381 5.915292 7 7 0 2.700089 12.550389 4.462837 8 7 0 -0.511321 7.358249 6.486218 9 7 0 3.789761 4.281915 11.978582 10 6 0 3.071496 11.758968 5.503897 11 6 0 1.464536 12.145013 4.227433 12 6 0 -0.104889 10.396116 5.145236 13 6 0 -0.064445 9.169057 4.193301 14 6 0 -1.365113 8.319379 4.372078 15 6 0 -1.373591 7.104140 3.433498 16 6 0 -1.499282 7.859317 5.800296 17 6 0 -2.209242 7.235807 8.040500 18 6 0 -0.890919 7.007236 7.765331 19 6 0 2.997872 4.744334 11.268416 20 6 0 0.109696 6.429115 8.681409 21 6 0 -0.108421 6.398509 10.064218 22 6 0 0.832791 5.843642 10.916348 23 6 0 2.017506 5.316265 10.389627 24 6 0 2.251298 5.349104 9.010550 25 6 0 1.300635 5.902793 8.167357 26 6 0 0.062388 9.652468 2.751227 27 6 0 1.187874 9.325611 1.996916 28 6 0 1.312991 9.799791 0.701321 29 6 0 0.352559 10.600300 0.105628 30 6 0 -0.775932 10.932558 0.846774 31 6 0 -0.899449 10.457745 2.141233 32 1 0 4.042441 11.816232 5.975274 33 1 0 0.795355 12.524418 3.468706 34 1 0 0.905042 7.946848 5.320340 35 1 0 -2.219768 8.956900 4.135737 36 1 0 -2.757773 7.022203 8.945715 37 1 0 -1.011626 6.825581 10.485838 38 1 0 0.658177 5.825418 11.985899 39 1 0 3.170035 4.940645 8.605451 40 1 0 1.475490 5.924550 7.098210 41 1 0 1.961274 8.705679 2.429881 42 1 0 0.484953 10.953799 -0.909629 43 1 0 -1.559350 11.555758 0.432516 44 1 0 -0.946157 11.045198 4.900546 45 1 0 -0.210435 10.061347 6.177510 46 1 0 -0.494382 6.482297 3.614671 47 1 0 -2.270162 6.502722 3.599910 48 1 0 -1.364861 7.426489 2.389902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903961 0.000000 3 F 8.727931 5.419673 0.000000 4 O 4.649281 4.244126 4.789963 0.000000 5 N 5.471641 3.866267 5.515757 2.843407 0.000000 6 N 5.993089 5.175703 6.093297 3.092485 1.352361 7 N 7.660384 5.275169 5.430982 4.463938 2.190545 8 N 2.553197 5.243509 7.421510 2.764641 4.375283 9 N 9.348866 12.642908 13.126644 8.980518 10.104881 10 C 7.268495 5.814545 5.997885 4.048059 2.083762 11 C 6.607167 3.970673 5.092160 3.779708 1.344182 12 C 4.096326 3.020945 5.802570 2.419203 1.447638 13 C 4.035579 2.884023 4.879468 1.404455 2.488587 14 C 2.848903 2.997880 5.891207 2.441315 3.846262 15 C 3.717745 3.809065 5.631676 2.953823 5.045647 16 C 1.733295 4.215078 7.178961 2.944390 4.279779 17 C 1.718018 6.318398 9.539386 4.985507 5.939496 18 C 2.539616 6.326603 8.790791 4.078202 5.342678 19 C 8.191629 11.531773 12.233538 7.951508 9.113704 20 C 3.986080 7.606967 9.482544 4.744959 6.035239 21 C 4.704342 8.679779 10.820369 6.054768 7.004415 22 C 6.078648 9.902029 11.611085 6.935581 7.902882 23 C 6.760632 10.171853 11.196410 6.737341 7.950768 24 C 6.292487 9.279552 9.909723 5.591452 7.111735 25 C 4.975468 7.966905 8.981641 4.463035 6.105399 26 C 5.265165 2.373906 3.622767 2.358811 2.976444 27 C 6.429389 3.622445 2.346907 2.646319 3.597106 28 C 7.599691 4.074820 1.344861 4.030577 4.596520 29 C 7.843413 3.614757 2.351536 4.944226 5.069451 30 C 6.923641 2.342256 3.608177 4.795876 4.647568 31 C 5.599793 1.354629 4.065328 3.685049 3.638343 32 H 8.068967 6.889363 6.623864 4.774403 3.125361 33 H 6.765641 3.344635 4.896898 4.259806 2.133175 34 H 4.127335 4.781773 5.735828 0.974244 3.238305 35 H 2.848781 2.275461 6.230678 3.357464 4.114893 36 H 2.453916 7.229151 10.618246 6.048061 6.864758 37 H 4.432404 8.683891 11.343388 6.556127 7.250912 38 H 6.777370 10.756378 12.650210 7.952432 8.740619 39 H 7.114945 9.724713 9.754401 5.780435 7.443761 40 H 4.914902 7.361258 7.989683 3.627683 5.629669 41 H 6.571744 4.511221 2.587089 2.247771 3.718977 42 H 8.877568 4.500895 2.596479 5.987648 6.031378 43 H 7.362928 2.555087 4.506508 5.765293 5.381050 44 H 4.130823 2.333203 6.146343 3.360527 2.075378 45 H 3.541708 3.867841 6.737437 2.709466 2.045835 46 H 4.208384 4.652312 5.517098 2.615912 5.170001 47 H 3.467335 4.384665 6.609440 3.938418 5.954732 48 H 4.613253 3.474867 4.914306 3.348074 5.237689 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472792 6.431605 0.000000 9 N 9.128576 11.226820 7.624250 0.000000 10 C 1.320046 1.359448 5.759154 9.916843 0.000000 11 C 2.203410 1.321490 5.649711 11.283408 2.088232 12 C 2.438175 3.602007 3.345453 9.962247 3.474971 13 C 3.300608 4.375923 2.955705 9.967430 4.273105 14 C 4.630415 5.868181 2.474332 10.036570 5.726717 15 C 5.748277 6.878666 3.182324 10.375144 6.761123 16 C 4.756692 6.436589 1.302930 8.884987 6.015575 17 C 6.083239 8.071306 2.305151 7.760283 7.401320 18 C 5.280374 7.384331 1.379650 6.862042 6.587395 19 C 8.206283 10.360457 6.482006 1.159851 9.079657 20 C 5.645027 7.872514 2.463293 5.387457 6.875767 21 C 6.530068 8.781163 3.726327 4.831209 7.722883 22 C 7.237466 9.492895 4.871008 3.508704 8.324512 23 C 7.161496 9.376850 5.079494 2.595293 8.154120 24 C 6.361910 8.528869 4.247467 3.509270 7.352257 25 C 5.552628 7.737731 2.868408 4.832021 6.672687 26 C 3.993500 4.276099 4.420717 11.308414 4.590127 27 C 4.333718 4.332062 5.187640 11.482262 4.665638 28 C 5.395661 4.861978 6.538676 12.796795 5.476811 29 C 6.089509 5.319682 7.208961 13.881765 6.154384 30 C 5.853246 5.270295 6.681994 13.747500 6.097086 31 C 4.873721 4.767145 5.351300 12.526092 5.363683 32 H 2.099295 2.151362 6.393076 9.636882 1.080837 33 H 3.231562 2.148717 6.123895 12.219793 3.147815 34 H 3.265959 5.014987 1.926604 8.129300 4.388562 35 H 5.106406 6.101242 3.316510 10.930697 6.141736 36 H 6.954953 8.969130 3.347925 7.718657 8.262168 37 H 6.895524 9.100923 4.065833 5.634877 8.113564 38 H 8.055961 10.295198 5.827846 3.491314 9.113039 39 H 6.623016 8.676998 4.887569 3.492277 7.491253 40 H 5.164779 7.235094 2.525360 5.645541 6.255358 41 H 4.126423 4.411412 4.937931 10.681327 4.472666 42 H 7.025611 6.026550 8.283665 14.884279 6.962170 43 H 6.652294 5.947738 7.440750 14.657197 6.870585 44 H 3.262596 3.968916 4.036958 10.875179 4.124929 45 H 2.522227 4.196020 2.737256 9.113498 3.755894 46 H 5.645009 6.909831 3.002226 9.651454 6.642885 47 H 6.656156 7.875425 3.486578 10.576238 7.732180 48 H 6.074776 6.861139 4.184853 11.331427 6.938919 11 12 13 14 15 11 C 0.000000 12 C 2.522716 0.000000 13 C 3.345932 1.553541 0.000000 14 C 4.760600 2.549270 1.563859 0.000000 15 C 5.839153 3.921322 2.560283 1.535517 0.000000 16 C 5.442914 2.967960 2.521232 1.506474 2.487534 17 C 7.220556 4.774768 4.810255 3.917141 4.684028 18 C 6.667956 4.355141 4.256281 3.668888 4.359718 19 C 10.329405 8.891743 8.888937 8.909324 9.277085 20 C 7.371905 5.318615 5.261247 4.931378 5.495123 21 C 8.340537 6.338554 6.491960 6.137546 6.787122 22 C 9.211296 7.410128 7.553991 7.333997 7.902533 23 C 9.214674 7.603492 7.587686 7.528061 7.942529 24 C 8.347549 6.779719 6.569672 6.589110 6.879206 25 C 7.383439 5.594521 5.322128 5.229746 5.568136 26 C 3.218382 2.512423 1.526220 2.538118 3.003582 27 C 3.605660 3.567792 2.533164 3.629276 3.682364 28 C 4.237511 4.702592 3.806452 4.778946 4.684981 29 C 4.540034 5.064445 4.351025 5.133771 5.126154 30 C 4.233037 4.383474 3.849077 4.427597 4.658876 31 C 3.575966 3.107918 2.562992 3.125079 3.625110 32 H 3.131874 4.461617 5.200910 6.636253 7.615631 33 H 1.080472 2.854972 3.538749 4.813114 5.838235 34 H 4.374022 2.655097 1.924557 2.488290 3.076118 35 H 4.873045 2.750118 2.166505 1.092120 2.154501 36 H 8.144523 5.732777 5.869280 4.953819 5.683944 37 H 8.578774 6.487906 6.781228 6.303526 7.067115 38 H 10.038989 8.262459 8.510387 8.263402 8.882949 39 H 8.601086 7.242953 6.914361 7.064336 7.216255 40 H 6.850960 5.128997 4.619169 4.608256 4.789448 41 H 3.912411 3.807855 2.725418 3.871203 3.833210 42 H 5.363579 6.109035 5.433878 6.185414 6.093998 43 H 4.887996 5.066552 4.698360 5.102159 5.371899 44 H 2.733883 1.090373 2.190324 2.808005 4.226923 45 H 3.309077 1.090321 2.180500 2.761760 4.198525 46 H 6.023221 4.220464 2.781787 2.169495 1.092026 47 H 6.795381 4.715396 3.510933 2.171543 1.092353 48 H 5.800558 4.242415 2.824867 2.174000 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431321 0.000000 18 C 2.226546 1.365993 0.000000 19 C 7.734846 6.613691 5.702195 0.000000 20 C 3.596540 2.537516 1.474670 4.227606 0.000000 21 C 4.716936 3.034790 2.503544 3.719603 1.400240 22 C 5.972897 4.411642 3.775452 2.453570 2.420867 23 C 6.316397 5.202734 4.266761 1.435442 2.792165 24 C 5.538389 4.939338 3.764770 2.453789 2.420995 25 C 4.155779 3.756627 2.486830 3.720108 1.399857 26 C 3.866656 6.243153 5.748676 10.259110 6.749763 27 C 4.882267 7.241035 6.555216 10.498805 7.364415 28 C 6.137904 8.534851 7.909224 11.834693 8.745924 29 C 6.585708 8.991376 8.551456 12.880134 9.539486 30 C 5.874132 8.214015 7.955363 12.694342 9.080025 31 C 4.527733 6.848196 6.598224 11.451534 7.747395 32 H 6.811643 8.020535 7.118201 8.894954 7.197964 33 H 5.697793 7.609095 7.193317 11.234602 8.049542 34 H 2.453323 4.195666 3.175897 7.072173 3.772648 35 H 2.120034 4.267253 4.329086 9.790025 5.699056 36 H 3.489730 1.079781 2.208772 6.611435 2.940066 37 H 4.822937 2.753588 2.729236 4.584768 2.161137 38 H 6.859523 5.077151 4.648611 2.675388 3.403665 39 H 6.179810 5.875674 4.633351 2.675735 3.403966 40 H 3.778515 4.023003 2.686476 4.593601 2.150930 41 H 4.904231 7.143722 6.283847 9.740969 6.905989 42 H 7.650889 10.059173 9.629294 13.898812 10.611390 43 H 6.517695 8.773013 8.654827 13.586040 9.854563 44 H 3.356388 5.095700 4.951281 9.788055 6.059536 45 H 2.579216 3.930603 3.508822 8.030018 4.423246 46 H 2.771817 4.805880 4.202473 8.590469 5.102899 47 H 2.697463 4.501107 4.416739 9.468374 5.611665 48 H 3.440377 5.716519 5.412543 10.249653 6.538511 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407636 1.399682 0.000000 24 C 2.789219 2.426684 1.399139 0.000000 25 C 2.414385 2.789144 2.407572 1.386112 0.000000 26 C 8.006076 9.042669 8.998350 7.905023 6.702819 27 C 8.679267 9.581569 9.338134 8.132314 7.057106 28 C 10.062454 10.964875 10.698674 9.472714 8.421903 29 C 10.818552 11.820664 11.681341 10.510847 9.378534 30 C 10.293904 11.396551 11.419811 10.343419 9.121491 31 C 8.937383 10.064454 10.147879 9.122112 7.867790 32 H 7.956182 8.389750 8.113966 7.365109 6.876881 33 H 9.046787 10.005077 10.067288 9.182426 8.135021 34 H 5.092037 5.978628 5.818523 4.709387 3.527061 35 H 6.793382 8.061463 8.385694 7.534615 6.162367 36 H 2.942636 4.261989 5.272419 5.281501 4.281307 37 H 1.084404 2.133405 3.385695 3.873388 3.401976 38 H 2.146850 1.083865 2.157568 3.408462 3.872984 39 H 3.873196 3.408571 2.157011 1.083984 2.147629 40 H 3.395676 3.872697 3.390755 2.142442 1.083570 41 H 8.239525 9.026896 8.651522 7.392963 6.419598 42 H 11.896557 12.887530 12.720208 11.530070 10.419677 43 H 11.021438 12.176261 12.282884 11.252833 9.998164 44 H 6.996930 8.149277 8.469592 7.717599 6.493416 45 H 5.341656 6.429148 6.724690 6.024241 4.851432 46 H 6.461629 7.448742 7.319101 6.159415 4.927967 47 H 6.816984 7.974520 8.117391 7.144891 5.828558 48 H 7.844139 8.946248 8.938067 7.824647 6.542591 26 27 28 29 30 26 C 0.000000 27 C 1.393751 0.000000 28 C 2.405791 1.385304 0.000000 29 C 2.825205 2.428900 1.384953 0.000000 30 C 2.443021 2.785972 2.380739 1.390390 0.000000 31 C 1.394881 2.378965 2.720504 2.394063 1.384316 32 H 5.560321 5.493549 6.271404 7.038924 7.092186 33 H 3.049609 3.542966 3.917902 3.899819 3.446373 34 H 3.196803 3.609174 4.993512 5.877012 5.634974 35 H 2.758426 4.040115 4.998606 5.055631 4.099410 36 H 7.296799 8.316227 9.605007 10.031156 9.209312 37 H 8.304758 9.118649 10.487447 11.129163 10.480189 38 H 10.014012 10.597723 11.981909 12.807566 12.337733 39 H 8.132077 8.174938 9.462303 10.593246 10.567438 40 H 5.898346 6.137845 7.480915 8.486449 8.320427 41 H 2.146030 1.081630 2.145990 3.402897 3.867495 42 H 3.908183 3.404864 2.147683 1.083160 2.162229 43 H 3.410127 3.868868 3.377280 2.162210 1.083389 44 H 2.752532 3.992761 4.928314 4.987569 4.058908 45 H 3.461362 4.469222 5.690157 6.121698 5.430980 46 H 3.332493 3.678526 4.770741 5.476189 5.248366 47 H 4.010231 4.743027 5.666698 5.989893 5.425489 48 H 2.668816 3.205863 3.956610 4.270892 3.875643 31 32 33 34 35 31 C 0.000000 32 H 6.400596 0.000000 33 H 2.984239 4.162689 0.000000 34 H 4.434807 5.024374 4.939103 0.000000 35 H 2.823796 7.125653 4.718377 3.491122 0.000000 36 H 7.845845 8.834542 8.537958 5.235888 5.212331 37 H 9.101518 8.413999 9.218572 5.622564 6.806314 38 H 10.991001 9.136231 10.836882 6.999363 8.928258 39 H 9.422589 7.413003 9.462498 4.995938 8.072089 40 H 7.124732 6.523967 7.562682 2.752439 5.623729 41 H 3.367015 5.155250 4.125687 3.169575 4.522629 42 H 3.386798 7.797524 4.661867 6.930422 6.062907 43 H 2.135607 7.884799 3.962497 6.556545 4.572096 44 H 2.821541 5.160973 2.696502 3.633585 2.562813 45 H 4.113806 4.605157 3.796835 2.539712 3.070189 46 H 4.259024 7.389591 6.179964 2.648132 3.061393 47 H 4.432696 8.586309 6.758361 3.889384 2.512497 48 H 3.076842 7.833495 5.640854 3.743087 2.474058 36 37 38 39 40 36 H 0.000000 37 H 2.336593 0.000000 38 H 4.726915 2.457387 0.000000 39 H 6.291865 4.957331 4.303451 0.000000 40 H 4.747487 4.298096 4.956545 2.472109 0.000000 41 H 8.219464 8.790412 10.065359 7.333092 5.455635 42 H 11.095068 12.212232 13.878939 11.571708 9.507891 43 H 9.719254 11.124022 13.085675 11.529252 9.238627 44 H 5.985803 7.000353 8.945514 8.242264 6.075783 45 H 4.836144 5.447365 7.241200 6.598792 4.561044 46 H 5.816741 6.899154 8.475691 6.380636 4.040609 47 H 5.393076 7.007437 8.908352 7.555876 5.157742 48 H 6.714338 8.125887 9.936763 8.085650 5.700138 41 42 43 44 45 41 H 0.000000 42 H 4.287878 0.000000 43 H 4.950476 2.518508 0.000000 44 H 4.475566 5.984527 4.538719 0.000000 45 H 4.538599 7.176877 6.087511 1.771972 0.000000 46 H 3.518153 6.436049 6.082785 4.762105 4.411164 47 H 4.911928 6.909319 6.005898 4.907009 4.852867 48 H 3.563860 5.172102 4.573844 4.424218 4.756170 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774624 1.771167 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319160 0.0729735 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4753751985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4329195189 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000244 0.000025 -0.000006 Rot= 1.000000 0.000000 -0.000003 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3648 3623. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1282 226. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005000 0.000001929 -0.000002502 2 9 0.000001056 0.000002272 0.000002937 3 9 0.000002616 -0.000001182 -0.000001351 4 8 0.000002828 0.000003663 -0.000011520 5 7 0.000004084 -0.000013037 0.000007078 6 7 -0.000003015 0.000001606 -0.000002443 7 7 0.000011356 0.000003928 0.000007698 8 7 0.000004288 -0.000002200 0.000005837 9 7 0.000008445 -0.000004155 0.000002329 10 6 0.000006882 0.000000917 -0.000009715 11 6 -0.000001525 -0.000000297 -0.000000481 12 6 -0.000005713 0.000007342 0.000005102 13 6 -0.000003117 -0.000006221 0.000004406 14 6 -0.000000337 0.000008774 -0.000006857 15 6 -0.000004279 -0.000000265 0.000001158 16 6 -0.000013442 0.000003626 -0.000004438 17 6 0.000001703 -0.000000056 0.000001835 18 6 -0.000001141 -0.000000285 -0.000002017 19 6 -0.000013073 -0.000004594 -0.000001506 20 6 0.000000154 -0.000000788 -0.000001410 21 6 -0.000002549 -0.000000571 0.000001691 22 6 0.000000996 -0.000001332 0.000006955 23 6 0.000005433 0.000000573 -0.000005860 24 6 0.000004617 -0.000005582 0.000000291 25 6 -0.000003296 0.000001771 -0.000004628 26 6 -0.000002744 -0.000002869 0.000001072 27 6 -0.000005646 0.000000121 0.000004574 28 6 -0.000002249 0.000002915 -0.000004709 29 6 -0.000000156 -0.000000795 0.000001756 30 6 -0.000002714 0.000001263 0.000005441 31 6 0.000000047 0.000002904 -0.000005147 32 1 0.000000540 -0.000003208 -0.000001058 33 1 0.000000128 -0.000000583 -0.000004450 34 1 -0.000005237 -0.000003321 0.000005307 35 1 0.000003022 0.000001509 0.000000974 36 1 0.000001892 0.000002548 -0.000000708 37 1 0.000003830 -0.000000412 -0.000001781 38 1 0.000002592 -0.000001258 -0.000001674 39 1 -0.000001449 -0.000000681 0.000000222 40 1 -0.000002250 -0.000001521 0.000000611 41 1 0.000001089 -0.000003144 0.000001273 42 1 -0.000000521 0.000001124 -0.000000249 43 1 0.000000909 0.000001081 0.000002387 44 1 0.000001273 -0.000000271 0.000001884 45 1 0.000001114 0.000002854 -0.000002766 46 1 0.000000827 -0.000000581 0.000000264 47 1 -0.000000702 0.000003008 0.000000749 48 1 -0.000001568 0.000003478 0.000003439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013442 RMS 0.000004043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000011925 RMS 0.000002637 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 DE= 4.72D-09 DEPred=-4.24D-11 R=-1.11D+02 Trust test=-1.11D+02 RLast= 5.82D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 Eigenvalues --- 0.00000 0.00006 0.00264 0.00348 0.00461 Eigenvalues --- 0.00709 0.00793 0.00925 0.01295 0.01526 Eigenvalues --- 0.01618 0.01675 0.01716 0.01847 0.01929 Eigenvalues --- 0.01983 0.02086 0.02113 0.02137 0.02158 Eigenvalues --- 0.02179 0.02190 0.02227 0.02242 0.02271 Eigenvalues --- 0.02314 0.02355 0.02393 0.02592 0.02700 Eigenvalues --- 0.02855 0.03252 0.03450 0.03987 0.04221 Eigenvalues --- 0.04636 0.05012 0.05088 0.05338 0.05489 Eigenvalues --- 0.05557 0.05597 0.06044 0.06486 0.06984 Eigenvalues --- 0.07788 0.07980 0.08313 0.08860 0.11104 Eigenvalues --- 0.11659 0.13687 0.14012 0.14436 0.14693 Eigenvalues --- 0.15120 0.15473 0.15746 0.15844 0.15889 Eigenvalues --- 0.15904 0.15961 0.16019 0.16461 0.16752 Eigenvalues --- 0.17360 0.18069 0.19360 0.19682 0.20045 Eigenvalues --- 0.21281 0.21717 0.22062 0.22368 0.22674 Eigenvalues --- 0.22801 0.23336 0.23783 0.24212 0.24741 Eigenvalues --- 0.24855 0.25079 0.25688 0.26468 0.27263 Eigenvalues --- 0.27942 0.28467 0.29178 0.30252 0.31345 Eigenvalues --- 0.31632 0.32167 0.33248 0.33936 0.34050 Eigenvalues --- 0.34421 0.34502 0.34642 0.34838 0.34910 Eigenvalues --- 0.35344 0.35382 0.35474 0.35537 0.35571 Eigenvalues --- 0.35664 0.35835 0.35885 0.36223 0.36445 Eigenvalues --- 0.37159 0.37414 0.38680 0.39482 0.40595 Eigenvalues --- 0.41136 0.42407 0.42565 0.43414 0.44521 Eigenvalues --- 0.45359 0.45989 0.46753 0.47138 0.47411 Eigenvalues --- 0.47978 0.48326 0.49153 0.49457 0.50108 Eigenvalues --- 0.50756 0.53089 0.53803 0.54957 0.60272 Eigenvalues --- 0.63270 0.65952 1.25914 Eigenvalue 1 is 5.89D-08 Eigenvector: D66 D68 D65 D67 D64 1 -0.28681 -0.27983 -0.26410 -0.25711 -0.22957 D76 D63 D75 D74 D59 1 0.21196 -0.20685 0.16560 0.14761 0.13718 Eigenvalue 2 is 5.58D-05 Eigenvector: D73 D75 D74 D76 D63 1 0.34173 0.29065 0.28980 0.23873 -0.22798 D13 D65 D9 D15 D16 1 0.20780 -0.18739 -0.18344 0.17983 0.16884 En-DIIS/RFO-DIIS IScMMF= 0 using points: 101 100 99 98 97 RFO step: Lambda=-3.24563749D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00421 0.32787 0.29163 0.13077 0.24552 Iteration 1 RMS(Cart)= 0.00013742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00001 -0.00004 0.00000 -0.00004 3.27542 R2 3.24658 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54142 0.00000 0.00001 0.00000 0.00001 2.54143 R5 2.65403 0.00000 0.00000 0.00000 -0.00001 2.65403 R6 1.84106 0.00001 0.00002 0.00000 0.00002 1.84108 R7 2.55559 0.00000 -0.00001 0.00000 -0.00002 2.55558 R8 2.54014 0.00001 0.00001 0.00000 0.00001 2.54015 R9 2.73564 0.00000 0.00001 0.00000 0.00001 2.73565 R10 2.49453 0.00001 0.00001 0.00000 0.00001 2.49454 R11 2.56898 -0.00001 -0.00001 0.00000 -0.00001 2.56897 R12 2.49725 0.00001 0.00002 0.00000 0.00002 2.49727 R13 2.46218 0.00001 0.00003 0.00000 0.00003 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19180 0.00001 0.00001 0.00000 0.00001 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00001 0.00000 0.00001 2.04181 R18 2.93577 0.00000 0.00003 0.00000 0.00003 2.93579 R19 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06041 0.00000 -0.00001 0.00000 -0.00001 2.06040 R21 2.95526 -0.00001 -0.00004 0.00000 -0.00003 2.95523 R22 2.88414 -0.00001 -0.00001 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84682 0.00000 0.00001 0.00000 0.00001 2.84683 R25 2.06381 0.00000 -0.00001 0.00000 -0.00001 2.06380 R26 2.06363 0.00000 0.00001 0.00000 0.00001 2.06364 R27 2.06425 0.00000 -0.00001 0.00000 -0.00001 2.06424 R28 2.06411 0.00000 -0.00001 0.00000 -0.00001 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 -0.00001 0.00000 -0.00001 2.04049 R31 2.78672 0.00001 0.00002 0.00000 0.00002 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64607 0.00000 0.00001 0.00000 0.00001 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04923 0.00000 -0.00001 0.00000 -0.00001 2.04922 R37 2.64502 0.00000 0.00001 0.00000 0.00001 2.64502 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61937 0.00001 0.00002 0.00000 0.00002 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 -0.00001 0.00000 -0.00001 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61784 0.00000 0.00001 0.00000 0.00001 2.61786 R46 2.04398 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 -0.00001 0.00000 -0.00001 2.61596 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56331 0.00000 0.00001 0.00000 0.00001 1.56332 A2 1.86070 -0.00001 -0.00003 0.00000 -0.00003 1.86067 A3 1.91280 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11291 0.00001 0.00003 0.00000 0.00003 2.11294 A5 2.25559 0.00000 -0.00002 0.00000 -0.00002 2.25557 A6 1.78836 0.00000 0.00001 0.00000 0.00001 1.78836 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12278 0.00000 -0.00001 0.00000 -0.00002 2.12276 A11 2.15144 0.00000 0.00001 0.00000 0.00001 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95452 -0.00001 -0.00003 0.00000 -0.00003 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86023 0.00000 0.00001 0.00000 0.00001 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91786 0.00000 0.00002 0.00000 0.00001 1.91787 A20 1.89711 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91355 0.00000 0.00001 0.00000 0.00001 1.91356 A22 1.92944 0.00000 0.00001 0.00000 0.00001 1.92945 A23 1.86964 0.00000 -0.00001 0.00000 -0.00001 1.86962 A24 1.91499 0.00000 0.00003 0.00000 0.00003 1.91502 A25 1.90811 0.00000 -0.00003 0.00000 -0.00003 1.90808 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94412 0.00000 -0.00001 0.00000 -0.00001 1.94411 A28 1.92664 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 -0.00001 0.00000 -0.00002 1.91484 A31 1.90222 0.00000 0.00001 0.00000 0.00001 1.90223 A32 1.88992 0.00000 0.00002 0.00000 0.00001 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92532 0.00000 0.00001 0.00000 0.00001 1.92533 A35 1.92879 0.00000 -0.00003 0.00000 -0.00003 1.92877 A36 1.89866 0.00000 0.00001 0.00000 0.00001 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89083 0.00000 0.00001 0.00000 0.00001 1.89084 A39 1.98477 0.00000 -0.00001 0.00000 0.00000 1.98477 A40 2.14634 0.00000 0.00002 0.00000 0.00002 2.14636 A41 2.15198 0.00000 -0.00001 0.00000 -0.00001 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 -0.00001 0.00000 -0.00001 1.99295 A46 2.08173 0.00001 0.00002 0.00000 0.00002 2.08175 A47 2.20845 0.00000 -0.00001 0.00000 -0.00002 2.20844 A48 2.11338 0.00000 -0.00001 0.00000 -0.00001 2.11337 A49 2.09041 0.00001 0.00002 0.00000 0.00002 2.09043 A50 2.07939 0.00000 -0.00001 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00001 0.00000 0.00001 2.10631 A52 2.10029 0.00000 -0.00001 0.00000 -0.00001 2.10028 A53 2.07645 0.00000 0.00001 0.00000 0.00001 2.07645 A54 2.08795 0.00000 -0.00001 0.00000 -0.00001 2.08795 A55 2.09921 0.00000 0.00001 0.00000 0.00001 2.09923 A56 2.09598 0.00000 -0.00001 0.00000 -0.00001 2.09597 A57 2.09188 -0.00001 -0.00003 0.00000 -0.00003 2.09185 A58 2.09285 0.00001 0.00003 0.00000 0.00002 2.09287 A59 2.09845 0.00000 0.00001 0.00000 0.00001 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09571 0.00000 -0.00001 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00001 0.00000 0.00001 2.09958 A63 2.10632 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09925 -0.00001 -0.00002 0.00000 -0.00002 2.09923 A67 2.13975 0.00000 0.00001 0.00000 0.00001 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07602 0.00000 0.00001 0.00000 0.00001 2.07603 A74 2.13824 0.00000 -0.00001 0.00000 -0.00001 2.13823 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08379 0.00000 -0.00001 0.00000 -0.00001 2.08377 A82 2.05168 0.00000 0.00001 0.00000 0.00001 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14145 0.00000 0.00004 0.00000 0.00004 3.14149 A85 3.14199 -0.00001 -0.00008 -0.00001 -0.00009 3.14190 D1 0.00025 0.00000 0.00000 0.00000 0.00001 0.00025 D2 3.12762 0.00000 0.00001 -0.00001 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11305 0.00000 -0.00002 0.00000 -0.00002 -3.11308 D5 1.26394 0.00000 0.00011 0.00000 0.00010 1.26404 D6 -0.84948 0.00000 0.00006 0.00000 0.00006 -0.84942 D7 -2.95050 0.00000 0.00007 0.00000 0.00007 -2.95044 D8 0.00511 0.00000 -0.00002 0.00000 -0.00002 0.00509 D9 3.08660 0.00000 0.00005 0.00000 0.00005 3.08665 D10 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D11 -3.14013 0.00000 -0.00006 0.00001 -0.00006 -3.14019 D12 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0.00005 0.95245 D31 3.07452 0.00000 0.00009 0.00000 0.00009 3.07460 D32 -1.09236 0.00000 0.00008 0.00000 0.00008 -1.09228 D33 3.07655 0.00000 0.00004 0.00000 0.00004 3.07659 D34 -1.08452 0.00000 0.00007 0.00000 0.00007 -1.08445 D35 1.03179 0.00000 0.00007 0.00000 0.00007 1.03186 D36 -1.11149 0.00000 0.00005 -0.00001 0.00004 -1.11145 D37 1.01063 0.00000 0.00008 0.00000 0.00008 1.01071 D38 3.12694 0.00000 0.00008 -0.00001 0.00007 3.12701 D39 -1.04221 0.00000 -0.00001 -0.00001 -0.00002 -1.04223 D40 1.08961 0.00000 -0.00004 -0.00001 -0.00005 1.08956 D41 -3.13047 0.00000 -0.00002 -0.00001 -0.00003 -3.13050 D42 3.12842 0.00000 -0.00005 -0.00001 -0.00006 3.12836 D43 -1.02295 0.00000 -0.00007 -0.00001 -0.00009 -1.02304 D44 1.04015 0.00000 -0.00006 -0.00001 -0.00007 1.04008 D45 1.02383 0.00000 -0.00003 -0.00001 -0.00004 1.02380 D46 -3.12753 0.00000 -0.00005 -0.00001 -0.00006 -3.12760 D47 -1.06443 0.00000 -0.00004 -0.00001 -0.00005 -1.06448 D48 -0.02878 0.00000 -0.00006 0.00001 -0.00005 -0.02884 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0.00000 0.00006 0.00003 0.00009 0.30967 D68 -2.84759 0.00000 0.00007 0.00002 0.00009 -2.84750 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13769 0.00000 -0.00004 0.00000 -0.00004 3.13765 D71 3.10441 0.00000 0.00002 0.00000 0.00002 3.10443 D72 -0.02643 0.00000 -0.00002 0.00000 -0.00002 -0.02645 D73 2.83210 0.00000 -0.00012 -0.00002 -0.00015 2.83195 D74 -0.30731 0.00000 -0.00011 -0.00002 -0.00013 -0.30743 D75 -0.32074 0.00000 -0.00008 -0.00002 -0.00011 -0.32084 D76 2.82304 0.00000 -0.00007 -0.00002 -0.00009 2.82296 D77 3.13256 0.00000 0.00000 0.00000 0.00000 3.13257 D78 -0.02756 0.00000 -0.00001 0.00000 -0.00001 -0.02757 D79 -0.01120 0.00000 -0.00001 0.00000 -0.00001 -0.01122 D80 3.11186 0.00000 -0.00003 0.00000 -0.00003 3.11183 D81 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D82 -0.00110 0.00000 -0.00002 0.00000 -0.00002 -0.00111 D83 0.00753 0.00000 0.00002 0.00000 0.00001 0.00755 D84 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00002 0.00000 0.00002 -3.11601 D88 0.01590 0.00000 0.00001 0.00000 0.00001 0.01591 D89 3.13795 0.00000 0.00004 -0.00001 0.00004 3.13799 D90 0.00040 0.00000 0.00002 0.00000 0.00001 0.00041 D91 0.00600 0.00000 0.00005 0.00000 0.00004 0.00604 D92 -3.13155 0.00000 0.00002 0.00000 0.00002 -3.13153 D93 -3.14156 0.00000 -0.00004 0.00000 -0.00004 3.14159 D94 0.00321 0.00000 -0.00006 0.00000 -0.00006 0.00315 D95 -0.00401 0.00000 -0.00001 0.00000 -0.00001 -0.00402 D96 3.14076 0.00000 -0.00003 0.00000 -0.00003 3.14073 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13510 0.00000 0.00001 0.00000 0.00001 -3.13509 D99 3.13840 0.00000 0.00001 0.00000 0.00002 3.13841 D100 0.00331 0.00000 0.00003 0.00000 0.00003 0.00334 D101 -3.10974 0.00000 0.00011 -0.00001 0.00010 -3.10964 D102 0.02711 0.00000 0.00008 -0.00001 0.00007 0.02718 D103 0.00173 0.00000 0.00002 0.00000 0.00002 0.00175 D104 3.13858 0.00000 -0.00001 0.00000 -0.00001 3.13857 D105 -0.02211 0.00000 -0.00006 0.00001 -0.00006 -0.02216 D106 3.10879 0.00000 -0.00010 0.00001 -0.00009 3.10870 D107 -3.13283 0.00000 0.00003 0.00000 0.00003 -3.13280 D108 -0.00193 0.00000 -0.00001 0.00000 -0.00001 -0.00193 D109 3.13922 0.00000 -0.00004 0.00000 -0.00004 3.13918 D110 -0.00040 0.00000 -0.00002 0.00000 -0.00002 -0.00042 D111 0.00240 0.00000 -0.00001 0.00000 -0.00001 0.00240 D112 -3.13722 0.00000 0.00001 0.00000 0.00001 -3.13721 D113 -3.14046 0.00000 0.00003 0.00000 0.00003 -3.14043 D114 0.00060 0.00000 0.00001 0.00000 0.00001 0.00061 D115 -0.00084 0.00000 0.00001 0.00000 0.00001 -0.00083 D116 3.14022 0.00000 -0.00001 0.00000 -0.00001 3.14021 D117 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14037 0.00000 0.00002 0.00000 0.00002 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13181 0.00000 -0.00004 0.00000 -0.00004 3.13177 D122 0.00072 0.00000 -0.00001 0.00000 -0.00001 0.00072 D123 -0.00871 0.00000 -0.00002 0.00000 -0.00002 -0.00873 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000663 0.000006 NO RMS Displacement 0.000137 0.000004 NO Predicted change in Energy=-4.688913D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992914 7.927584 6.677149 2 9 0 -2.007176 10.812297 2.835670 3 9 0 2.411849 9.469666 -0.000262 4 8 0 1.072976 8.393450 4.471027 5 7 0 1.117298 11.169553 5.084524 6 7 0 2.151590 10.906389 5.915093 7 7 0 2.699992 12.550448 4.462628 8 7 0 -0.511361 7.358199 6.486197 9 7 0 3.789802 4.282050 11.978685 10 6 0 3.071519 11.759008 5.503621 11 6 0 1.464430 12.145022 4.227315 12 6 0 -0.104902 10.396114 5.145251 13 6 0 -0.064511 9.169014 4.193342 14 6 0 -1.365199 8.319393 4.372095 15 6 0 -1.373720 7.104188 3.433470 16 6 0 -1.499359 7.859259 5.800295 17 6 0 -2.209264 7.235609 8.040474 18 6 0 -0.890931 7.007114 7.765295 19 6 0 2.997877 4.744390 11.268502 20 6 0 0.109711 6.429041 8.681387 21 6 0 -0.108375 6.398547 10.064209 22 6 0 0.832846 5.843734 10.916368 23 6 0 2.017545 5.316300 10.389660 24 6 0 2.251320 5.349039 9.010578 25 6 0 1.300640 5.902678 8.167356 26 6 0 0.062357 9.652421 2.751273 27 6 0 1.187876 9.325566 1.997016 28 6 0 1.313104 9.799833 0.701457 29 6 0 0.352734 10.600407 0.105757 30 6 0 -0.775800 10.932654 0.846851 31 6 0 -0.899414 10.457767 2.141267 32 1 0 4.042497 11.816284 5.974923 33 1 0 0.795186 12.524379 3.468612 34 1 0 0.904882 7.946726 5.320355 35 1 0 -2.219824 8.956958 4.135789 36 1 0 -2.757778 7.021960 8.945685 37 1 0 -1.011558 6.825680 10.485803 38 1 0 0.658264 5.825595 11.985924 39 1 0 3.170056 4.940560 8.605504 40 1 0 1.475471 5.924348 7.098204 41 1 0 1.961232 8.705588 2.430005 42 1 0 0.485213 10.953982 -0.909464 43 1 0 -1.559164 11.555913 0.432587 44 1 0 -0.946173 11.045196 4.900582 45 1 0 -0.210401 10.061391 6.177539 46 1 0 -0.494495 6.482340 3.614577 47 1 0 -2.270284 6.502768 3.599888 48 1 0 -1.365028 7.426603 2.389897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904101 0.000000 3 F 8.727961 5.419683 0.000000 4 O 4.649244 4.244120 4.789911 0.000000 5 N 5.471806 3.866176 5.515481 2.843430 0.000000 6 N 5.993324 5.175619 6.092892 3.092507 1.352353 7 N 7.660559 5.274998 5.430620 4.464066 2.190558 8 N 2.553188 5.243529 7.421429 2.764558 4.375345 9 N 9.348873 12.642934 13.126511 8.980516 10.104921 10 C 7.268722 5.814411 5.997414 4.048136 2.083765 11 C 6.607297 3.970501 5.091909 3.779804 1.344190 12 C 4.096457 3.020930 5.802469 2.419223 1.447643 13 C 4.035590 2.884025 4.879454 1.404452 2.488581 14 C 2.848903 2.997884 5.891241 2.441305 3.846266 15 C 3.717691 3.809029 5.631744 2.953819 5.045627 16 C 1.733276 4.215129 7.178957 2.944355 4.279869 17 C 1.718019 6.318506 9.539347 4.985444 5.939661 18 C 2.539618 6.326659 8.790700 4.078120 5.342791 19 C 8.191631 11.531812 12.233425 7.951512 9.113774 20 C 3.986086 7.607007 9.482419 4.744883 6.035322 21 C 4.704327 8.679770 10.820207 6.054661 7.004430 22 C 6.078638 9.902021 11.610920 6.935498 7.902890 23 C 6.760638 10.171879 11.196267 6.737305 7.950816 24 C 6.292518 9.279626 9.909621 5.591463 7.111842 25 C 4.975497 7.966987 8.981546 4.463029 6.105526 26 C 5.265192 2.373900 3.622769 2.358795 2.976349 27 C 6.429386 3.622439 2.346912 2.646275 3.596940 28 C 7.599737 4.074827 1.344865 4.030537 4.596275 29 C 7.843503 3.614762 2.351546 4.944188 5.069182 30 C 6.923757 2.342259 3.608190 4.795850 4.647345 31 C 5.599892 1.354631 4.065336 3.685039 3.638205 32 H 8.069207 6.889226 6.623327 4.774468 3.125357 33 H 6.765718 3.344410 4.896729 4.259880 2.133186 34 H 4.127235 4.781761 5.735788 0.974256 3.238418 35 H 2.848822 2.275480 6.230746 3.357449 4.114859 36 H 2.453915 7.229269 10.618205 6.047994 6.864933 37 H 4.432359 8.683830 11.343189 6.555968 7.250867 38 H 6.777355 10.756343 12.650019 7.952330 8.740591 39 H 7.114989 9.724815 9.754328 5.780493 7.443889 40 H 4.914947 7.361391 7.989637 3.627744 5.629864 41 H 6.571688 4.511214 2.587097 2.247710 3.718847 42 H 8.877677 4.500901 2.596492 5.987610 6.031077 43 H 7.363082 2.555091 4.506521 5.765269 5.380822 44 H 4.130962 2.333201 6.146290 3.360542 2.075383 45 H 3.541909 3.867861 6.737326 2.709478 2.045847 46 H 4.208346 4.652249 5.517066 2.615878 5.169970 47 H 3.467251 4.384666 6.609534 3.938395 5.954725 48 H 4.613190 3.474765 4.914446 3.348098 5.237617 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472932 6.431724 0.000000 9 N 9.128678 11.226985 7.624311 0.000000 10 C 1.320052 1.359440 5.759306 9.917019 0.000000 11 C 2.203405 1.321498 5.649776 11.283501 2.088229 12 C 2.438195 3.602022 3.345485 9.962244 3.474991 13 C 3.300606 4.375967 2.955657 9.967432 4.273123 14 C 4.630464 5.868203 2.474340 10.036651 5.726759 15 C 5.748304 6.878666 3.182346 10.375313 6.761141 16 C 4.756849 6.436705 1.302944 8.885052 6.015728 17 C 6.083496 8.071511 2.305142 7.760271 7.401583 18 C 5.280581 7.384504 1.379647 6.862061 6.587615 19 C 8.206425 10.360656 6.482066 1.159855 9.079875 20 C 5.645202 7.872681 2.463316 5.387468 6.875976 21 C 6.530180 8.781260 3.726325 4.831207 7.723032 22 C 7.237563 9.492998 4.871028 3.508698 8.324659 23 C 7.161621 9.377011 5.079541 2.595297 8.154307 24 C 6.362085 8.529095 4.247544 3.509280 7.352495 25 C 5.552831 7.737962 2.868481 4.832037 6.672938 26 C 3.993381 4.276028 4.420664 11.308398 4.590009 27 C 4.333483 4.331929 5.187551 11.482194 4.665408 28 C 5.395324 4.861661 6.538613 12.796711 5.476419 29 C 6.089162 5.319268 7.208924 13.881696 6.153949 30 C 5.852980 5.269937 6.681981 13.747471 6.096739 31 C 4.873567 4.766945 5.351292 12.526094 5.363484 32 H 2.099289 2.151360 6.393242 9.637100 1.080835 33 H 3.231562 2.148729 6.123913 12.219863 3.147817 34 H 3.266129 5.015214 1.926472 8.129328 4.388780 35 H 5.106414 6.101196 3.316519 10.930754 6.141723 36 H 6.955226 8.969350 3.347914 7.718613 8.262453 37 H 6.895584 9.100946 4.065787 5.634874 8.113654 38 H 8.056022 10.295256 5.827855 3.491291 9.113147 39 H 6.623195 8.677257 4.887666 3.492286 7.491504 40 H 5.165039 7.235393 2.525467 5.645561 6.255663 41 H 4.126209 4.411380 4.937800 10.681228 4.472497 42 H 7.025215 6.026054 8.283635 14.884198 6.961659 43 H 6.652026 5.947331 7.440759 14.657179 6.870215 44 H 3.262612 3.968893 4.036978 10.875162 4.124929 45 H 2.522281 4.196036 2.737352 9.113490 3.755938 46 H 5.645029 6.909839 3.002268 9.651672 6.642904 47 H 6.656202 7.875431 3.486596 10.576411 7.732213 48 H 6.074745 6.861078 4.184865 11.331608 6.938873 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345958 1.553555 0.000000 14 C 4.760587 2.549291 1.563841 0.000000 15 C 5.839117 3.921335 2.560262 1.535517 0.000000 16 C 5.442984 2.968034 2.521219 1.506479 2.487524 17 C 7.220702 4.774876 4.810244 3.917147 4.684004 18 C 6.668067 4.355203 4.256246 3.668898 4.359727 19 C 10.329526 8.891761 8.888948 8.909405 9.277243 20 C 7.372005 5.318645 5.261212 4.931408 5.495183 21 C 8.340564 6.338509 6.491879 6.137541 6.787174 22 C 9.211327 7.410083 7.553927 7.334017 7.902623 23 C 9.214763 7.603493 7.587669 7.528121 7.942657 24 C 8.347705 6.779787 6.569707 6.589214 6.879361 25 C 7.383604 5.594608 5.322159 5.229839 5.568259 26 C 3.218317 2.512406 1.526218 2.538099 3.003532 27 C 3.605558 3.567734 2.533146 3.629266 3.682349 28 C 4.237273 4.702509 3.806444 4.778974 4.685020 29 C 4.539708 5.064353 4.351015 5.133806 5.126194 30 C 4.232730 4.383403 3.849072 4.427625 4.658889 31 C 3.575777 3.107888 2.562999 3.125091 3.625086 32 H 3.131873 4.461632 5.200921 6.636300 7.615657 33 H 1.080477 2.854959 3.538755 4.813051 5.838138 34 H 4.374187 2.655150 1.924543 2.488241 3.076074 35 H 4.872972 2.750105 2.166485 1.092115 2.154507 36 H 8.144680 5.732884 5.869267 4.953820 5.683916 37 H 8.578728 6.487798 6.781089 6.303464 7.067116 38 H 10.038977 8.262377 8.510299 8.263403 8.883031 39 H 8.601278 7.243051 6.914436 7.064475 7.216449 40 H 6.851197 5.129161 4.619267 4.608396 4.789592 41 H 3.912396 3.807801 2.725391 3.871176 3.833188 42 H 5.363202 6.108930 5.433869 6.185462 6.094064 43 H 4.887651 5.066479 4.698357 5.102197 5.371922 44 H 2.733845 1.090371 2.190337 2.808004 4.226909 45 H 3.309070 1.090316 2.180518 2.761838 4.198605 46 H 6.023188 4.220470 2.781739 2.169498 1.092031 47 H 6.795350 4.715418 3.510911 2.171545 1.092350 48 H 5.800466 4.242391 2.824846 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734909 6.613671 5.702210 0.000000 20 C 3.596571 2.537512 1.474679 4.227613 0.000000 21 C 4.716935 3.034783 2.503548 3.719591 1.400245 22 C 5.972916 4.411634 3.775463 2.453551 2.420877 23 C 6.316449 5.202724 4.266776 1.435442 2.792171 24 C 5.538476 4.939338 3.764796 2.453806 2.421004 25 C 4.155861 3.756625 2.486849 3.720127 1.399857 26 C 3.866643 6.243148 5.748637 10.259105 6.749717 27 C 4.882235 7.240985 6.555128 10.498748 7.364314 28 C 6.137909 8.534840 7.909163 11.834626 8.745838 29 C 6.585735 8.991409 8.551432 12.880085 9.539434 30 C 5.874172 8.214083 7.955375 12.694331 9.080012 31 C 4.527766 6.848259 6.598240 11.451549 7.747396 32 H 6.811807 8.020823 7.118445 8.895217 7.198204 33 H 5.697810 7.609188 7.193379 11.234695 8.049600 34 H 2.453236 4.195550 3.175775 7.072202 3.772560 35 H 2.120046 4.267285 4.329107 9.790083 5.699085 36 H 3.489723 1.079778 2.208768 6.611381 2.940051 37 H 4.822885 2.753575 2.729218 4.584752 2.161129 38 H 6.859529 5.077148 4.648624 2.675348 3.403677 39 H 6.179923 5.875679 4.633381 2.675758 3.403976 40 H 3.778632 4.023003 2.686495 4.593626 2.150927 41 H 4.904163 7.143615 6.283707 9.740880 6.905836 42 H 7.650928 10.059219 9.629277 13.898754 10.611339 43 H 6.517754 8.773118 8.654867 13.586041 9.854576 44 H 3.356441 5.095810 4.951337 9.788059 6.059560 45 H 2.579363 3.930779 3.508946 8.030034 4.423313 46 H 2.771826 4.805872 4.202501 8.590675 5.102987 47 H 2.697440 4.501065 4.416741 9.468529 5.611724 48 H 3.440356 5.716487 5.412545 10.249820 6.538565 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399686 0.000000 24 C 2.789223 2.426691 1.399139 0.000000 25 C 2.414386 2.789153 2.407577 1.386121 0.000000 26 C 8.005991 9.042596 8.998315 7.905034 6.702826 27 C 8.679131 9.581443 9.338042 8.132265 7.057051 28 C 10.062329 10.964751 10.698578 9.472661 8.421854 29 C 10.818457 11.820565 11.681269 10.510820 9.378516 30 C 10.293846 11.396491 11.419781 10.343435 9.121516 31 C 8.937339 10.064414 10.147873 9.122153 7.867835 32 H 7.956373 8.389940 8.114193 7.365377 6.877156 33 H 9.046776 10.005075 10.067347 9.182551 8.135147 34 H 5.091925 5.978556 5.818506 4.709419 3.527063 35 H 6.793368 8.061465 8.385737 7.534705 6.162453 36 H 2.942631 4.261970 5.272385 5.281471 4.281279 37 H 1.084400 2.133408 3.385695 3.873387 3.401968 38 H 2.146858 1.083863 2.157565 3.408463 3.872990 39 H 3.873197 3.408573 2.157006 1.083981 2.147641 40 H 3.395676 3.872705 3.390759 2.142451 1.083569 41 H 8.239343 9.026728 8.651390 7.392869 6.419492 42 H 11.896463 12.887427 12.720130 11.530037 10.419657 43 H 11.021405 12.176222 12.282871 11.252867 9.998210 44 H 6.996878 8.149221 8.469584 7.717658 6.493495 45 H 5.341633 6.429113 6.724700 6.024321 4.851548 46 H 6.461723 7.448880 7.319272 6.159603 4.928115 47 H 6.817049 7.974624 8.117523 7.145038 5.828668 48 H 7.844178 8.946331 8.938198 7.824811 6.542719 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428897 1.384951 0.000000 30 C 2.443015 2.785970 2.380744 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394060 1.384308 32 H 5.560192 5.493294 6.270972 7.038452 7.091819 33 H 3.049550 3.542909 3.917721 3.899516 3.446043 34 H 3.196784 3.609136 4.993482 5.876982 5.634952 35 H 2.758425 4.040129 4.998666 5.055704 4.099475 36 H 7.296796 8.316176 9.604996 10.031197 9.209391 37 H 8.304620 9.118467 10.487281 11.129026 10.480086 38 H 10.013915 10.597574 11.981760 12.807442 12.337647 39 H 8.132126 8.174928 9.462282 10.593247 10.567482 40 H 5.898410 6.137843 7.480917 8.486483 8.320502 41 H 2.146027 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162233 43 H 3.410119 3.868864 3.377282 2.162213 1.083387 44 H 2.752541 3.992742 4.928276 4.987519 4.058870 45 H 3.461352 4.469160 5.690075 6.121618 5.430931 46 H 3.332386 3.678425 4.770686 5.476139 5.248307 47 H 4.010197 4.743022 5.666764 5.989977 5.425549 48 H 2.668762 3.205891 3.956696 4.270953 3.875638 31 32 33 34 35 31 C 0.000000 32 H 6.400388 0.000000 33 H 2.984024 4.162694 0.000000 34 H 4.434796 5.024596 4.939220 0.000000 35 H 2.823832 7.125645 4.718252 3.491068 0.000000 36 H 7.845916 8.834857 8.538062 5.235770 5.212361 37 H 9.101424 8.414133 9.218485 5.622396 6.806242 38 H 10.990935 9.136385 10.836839 6.999274 8.928239 39 H 9.422661 7.413279 9.462664 4.996025 8.072213 40 H 7.124830 6.524284 7.562879 2.752514 5.623863 41 H 3.367017 5.155049 4.125717 3.169522 4.522623 42 H 3.386795 7.796962 4.661521 6.930393 6.062995 43 H 2.135598 7.884407 3.962113 6.556525 4.572171 44 H 2.821538 5.160970 2.696452 3.633611 2.562778 45 H 4.113800 4.605197 3.796815 2.539770 3.070228 46 H 4.258946 7.389620 6.179872 2.648086 3.061398 47 H 4.432706 8.586352 6.758265 3.889306 2.512526 48 H 3.076779 7.833456 5.640698 3.743074 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336616 0.000000 38 H 4.726911 2.457404 0.000000 39 H 6.291834 4.957327 4.303444 0.000000 40 H 4.747456 4.298085 4.956550 2.472127 0.000000 41 H 8.219352 8.790188 10.065171 7.333041 5.455579 42 H 11.095123 12.212097 13.878809 11.571701 9.507922 43 H 9.719375 11.123944 13.085608 11.529311 9.238722 44 H 5.985917 7.000235 8.945420 8.242353 6.075935 45 H 4.836311 5.447276 7.241124 6.598896 4.561241 46 H 5.816730 6.899201 8.475826 6.380861 4.040765 47 H 5.393029 7.007459 8.908454 7.556057 5.157855 48 H 6.714301 8.125868 9.936834 8.085863 5.700295 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475547 5.984464 4.538675 0.000000 45 H 4.538525 7.176783 6.087466 1.771963 0.000000 46 H 3.518045 6.436020 6.082740 4.762087 4.411246 47 H 4.911901 6.909437 6.005978 4.907008 4.852959 48 H 3.563905 5.172193 4.573834 4.424160 4.756207 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774627 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319159 0.0729740 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4781533641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4356972690 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000280 -0.000035 0.000011 Rot= 1.000000 0.000000 0.000004 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 2953 902. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 3042 2472. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000074 0.000002066 0.000001287 2 9 0.000000248 0.000001836 0.000001301 3 9 -0.000001235 -0.000000500 -0.000000842 4 8 -0.000000749 -0.000000429 -0.000000051 5 7 0.000001029 -0.000000329 0.000000355 6 7 0.000002117 -0.000001308 -0.000000333 7 7 0.000002408 -0.000001233 -0.000000406 8 7 -0.000000991 0.000000330 0.000000305 9 7 -0.000000494 -0.000003227 -0.000002063 10 6 0.000002037 -0.000001778 -0.000000480 11 6 0.000001605 -0.000000887 0.000000304 12 6 0.000000950 -0.000000243 0.000000297 13 6 -0.000000430 0.000000905 -0.000000076 14 6 -0.000000312 0.000001529 0.000000525 15 6 -0.000001490 0.000001669 0.000000856 16 6 0.000000330 0.000000779 0.000000368 17 6 0.000000299 0.000001282 0.000000727 18 6 0.000000085 0.000000267 0.000000410 19 6 0.000000890 -0.000002485 -0.000001130 20 6 -0.000000076 -0.000000249 -0.000000293 21 6 0.000000520 -0.000000501 -0.000000753 22 6 0.000000677 -0.000001224 -0.000000681 23 6 -0.000000515 -0.000001779 -0.000001072 24 6 -0.000000673 -0.000001634 -0.000001117 25 6 -0.000000915 -0.000000670 -0.000000694 26 6 -0.000000947 0.000000534 0.000000527 27 6 -0.000000787 -0.000000196 -0.000000292 28 6 -0.000001542 0.000000118 -0.000000034 29 6 -0.000000799 0.000000873 0.000000131 30 6 -0.000000011 0.000001284 0.000000724 31 6 0.000000265 0.000001113 0.000000957 32 1 0.000002274 -0.000002336 -0.000001062 33 1 0.000001679 0.000000094 0.000000065 34 1 -0.000000310 -0.000000306 -0.000000683 35 1 -0.000000312 0.000001933 0.000000874 36 1 0.000000520 0.000001553 0.000000887 37 1 0.000000932 0.000000119 0.000000308 38 1 0.000001018 -0.000001178 -0.000000515 39 1 -0.000000998 -0.000002253 -0.000001489 40 1 -0.000001078 -0.000000928 -0.000000760 41 1 -0.000000977 -0.000000638 -0.000000562 42 1 -0.000001043 0.000000729 0.000000373 43 1 -0.000000107 0.000001851 0.000001237 44 1 0.000001269 0.000001005 0.000000709 45 1 0.000001547 0.000000373 0.000000535 46 1 -0.000002020 0.000000800 0.000000002 47 1 -0.000002098 0.000001769 0.000000749 48 1 -0.000001865 0.000001499 0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003227 RMS 0.000001101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000705 RMS 0.000000148 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 DE= -4.74D-09 DEPred=-4.69D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 6.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 Eigenvalues --- 0.00000 0.00173 0.00267 0.00381 0.00483 Eigenvalues --- 0.00702 0.00906 0.01031 0.01170 0.01270 Eigenvalues --- 0.01485 0.01636 0.01761 0.01909 0.01944 Eigenvalues --- 0.02018 0.02076 0.02117 0.02144 0.02161 Eigenvalues --- 0.02180 0.02203 0.02236 0.02242 0.02275 Eigenvalues --- 0.02300 0.02418 0.02497 0.02613 0.02657 Eigenvalues --- 0.02778 0.03394 0.03473 0.04367 0.04627 Eigenvalues --- 0.04684 0.04779 0.05222 0.05461 0.05552 Eigenvalues --- 0.05653 0.05781 0.06431 0.06629 0.07191 Eigenvalues --- 0.07801 0.08225 0.08776 0.09165 0.11399 Eigenvalues --- 0.12044 0.12692 0.14100 0.14238 0.14745 Eigenvalues --- 0.15223 0.15479 0.15759 0.15818 0.15894 Eigenvalues --- 0.15951 0.15976 0.16011 0.16526 0.16768 Eigenvalues --- 0.17245 0.17946 0.18399 0.19330 0.20373 Eigenvalues --- 0.21277 0.21458 0.22037 0.22096 0.22731 Eigenvalues --- 0.22937 0.23272 0.23775 0.24253 0.24792 Eigenvalues --- 0.25046 0.25241 0.25853 0.26105 0.27768 Eigenvalues --- 0.28484 0.28930 0.29901 0.30174 0.31542 Eigenvalues --- 0.32049 0.32630 0.33547 0.33785 0.33921 Eigenvalues --- 0.34430 0.34505 0.34638 0.34775 0.35084 Eigenvalues --- 0.35435 0.35460 0.35503 0.35537 0.35547 Eigenvalues --- 0.35641 0.35755 0.35906 0.36198 0.36512 Eigenvalues --- 0.37085 0.38506 0.38953 0.39869 0.41009 Eigenvalues --- 0.41696 0.42501 0.43258 0.44777 0.45211 Eigenvalues --- 0.45645 0.46319 0.47201 0.47342 0.47671 Eigenvalues --- 0.47973 0.48690 0.49166 0.49847 0.50475 Eigenvalues --- 0.51190 0.53244 0.54657 0.54963 0.60377 Eigenvalues --- 0.64313 0.67261 1.26882 Eigenvalue 1 is 4.33D-07 Eigenvector: D15 D7 D5 D63 D29 1 0.20212 0.19584 0.19563 -0.18315 -0.18022 D16 D67 D65 D6 D61 1 0.17393 -0.16910 -0.16890 0.16260 -0.16093 En-DIIS/RFO-DIIS IScMMF= 0 using points: 102 101 100 99 98 RFO step: Lambda=-1.19840204D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.20879 0.00515 0.24298 0.07363 0.46945 Iteration 1 RMS(Cart)= 0.00008022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00001 0.00001 3.27543 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 -0.00001 -0.00001 2.55987 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00001 0.00001 2.65404 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84107 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 -0.00001 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 -0.00001 -0.00001 2.46220 R14 2.60716 0.00000 0.00000 -0.00001 -0.00001 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19180 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 -0.00002 -0.00002 2.93578 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00001 0.00001 2.84684 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00001 0.00001 2.71261 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00001 0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 -0.00001 -0.00001 2.63379 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61786 0.00000 0.00000 -0.00001 -0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00001 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56331 A2 1.86067 0.00000 0.00000 -0.00002 -0.00002 1.86065 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00001 0.00001 2.11295 A5 2.25557 0.00000 0.00000 -0.00002 -0.00002 2.25556 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00001 0.00001 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00001 0.00001 2.14438 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20984 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95448 A16 1.90068 0.00000 0.00000 -0.00001 -0.00001 1.90067 A17 1.86025 0.00000 0.00000 0.00003 0.00002 1.86027 A18 1.93132 0.00000 0.00000 -0.00002 -0.00002 1.93130 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91789 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00001 1.91356 A22 1.92945 0.00000 0.00000 -0.00001 -0.00001 1.92944 A23 1.86962 0.00000 0.00000 -0.00001 -0.00001 1.86961 A24 1.91502 0.00000 0.00000 0.00001 0.00001 1.91503 A25 1.90808 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91484 0.00000 0.00000 0.00001 0.00001 1.91485 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00001 0.00001 1.92878 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 -0.00001 0.00000 2.14635 A41 2.15196 0.00000 0.00000 0.00001 0.00001 2.15197 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00001 0.00001 2.10976 A44 2.24727 0.00000 0.00000 -0.00001 -0.00001 2.24726 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00001 0.00001 2.08176 A47 2.20844 0.00000 0.00000 -0.00001 -0.00001 2.20843 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 -0.00001 0.00000 2.09042 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00001 2.10028 A53 2.07645 0.00000 0.00000 0.00000 -0.00001 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 -0.00001 -0.00001 2.09184 A58 2.09287 0.00000 0.00000 0.00001 0.00001 2.09288 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08789 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09959 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00000 0.00001 0.00001 2.09924 A67 2.13976 0.00000 0.00000 -0.00002 -0.00002 2.13974 A68 2.04378 0.00000 0.00000 0.00001 0.00001 2.04379 A69 2.09304 0.00000 0.00000 0.00000 -0.00001 2.09303 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00001 0.00001 2.13824 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08326 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00001 0.00001 2.05169 A83 2.14768 0.00000 0.00000 -0.00001 -0.00001 2.14767 A84 3.14149 0.00000 0.00000 -0.00002 -0.00003 3.14146 A85 3.14190 0.00000 0.00000 -0.00001 0.00000 3.14189 D1 0.00025 0.00000 0.00000 -0.00003 -0.00003 0.00022 D2 3.12762 0.00000 0.00000 0.00003 0.00003 3.12765 D3 0.00807 0.00000 0.00000 0.00002 0.00002 0.00809 D4 -3.11308 0.00000 0.00000 0.00002 0.00001 -3.11306 D5 1.26404 0.00000 0.00001 0.00006 0.00006 1.26411 D6 -0.84942 0.00000 0.00001 0.00005 0.00006 -0.84937 D7 -2.95044 0.00000 0.00001 0.00006 0.00007 -2.95037 D8 0.00509 0.00000 0.00000 0.00001 0.00001 0.00510 D9 3.08665 0.00000 0.00000 -0.00002 -0.00002 3.08663 D10 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D11 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D12 -3.08130 0.00000 0.00000 0.00003 0.00004 -3.08126 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3.13918 D87 -3.11601 0.00000 0.00000 0.00000 0.00000 -3.11601 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13799 0.00000 0.00000 -0.00002 -0.00001 3.13798 D90 0.00041 0.00000 0.00000 0.00000 0.00001 0.00042 D91 0.00604 0.00000 0.00000 -0.00001 -0.00001 0.00604 D92 -3.13153 0.00000 0.00000 0.00001 0.00001 -3.13152 D93 3.14159 0.00000 0.00000 0.00003 0.00003 -3.14157 D94 0.00315 0.00000 0.00000 0.00002 0.00002 0.00317 D95 -0.00402 0.00000 0.00000 0.00001 0.00001 -0.00401 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14072 D97 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D98 -3.13509 0.00000 0.00000 -0.00002 -0.00001 -3.13510 D99 3.13841 0.00000 0.00000 0.00000 -0.00001 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10964 0.00000 0.00001 -0.00002 -0.00001 -3.10965 D102 0.02718 0.00000 0.00001 -0.00002 -0.00002 0.02716 D103 0.00175 0.00000 0.00000 -0.00001 0.00000 0.00175 D104 3.13857 0.00000 0.00000 -0.00001 -0.00001 3.13856 D105 -0.02216 0.00000 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0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00002 0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000412 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-5.257619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992879 7.927656 6.677185 2 9 0 -2.007145 10.812300 2.835698 3 9 0 2.411867 9.469639 -0.000241 4 8 0 1.073004 8.393485 4.471066 5 7 0 1.117255 11.169618 5.084482 6 7 0 2.151599 10.906498 5.914998 7 7 0 2.699883 12.550528 4.462460 8 7 0 -0.511340 7.358208 6.486223 9 7 0 3.789711 4.281877 11.978724 10 6 0 3.071481 11.759134 5.503460 11 6 0 1.464314 12.145067 4.227226 12 6 0 -0.104915 10.396137 5.145257 13 6 0 -0.064496 9.169036 4.193367 14 6 0 -1.365170 8.319389 4.372108 15 6 0 -1.373660 7.104188 3.433476 16 6 0 -1.499333 7.859254 5.800311 17 6 0 -2.209230 7.235681 8.040513 18 6 0 -0.890902 7.007156 7.765328 19 6 0 2.997821 4.744235 11.268517 20 6 0 0.109721 6.429042 8.681418 21 6 0 -0.108375 6.398516 10.064236 22 6 0 0.832824 5.843657 10.916386 23 6 0 2.017506 5.316183 10.389669 24 6 0 2.251285 5.348940 9.010586 25 6 0 1.300634 5.902648 8.167377 26 6 0 0.062386 9.652426 2.751294 27 6 0 1.187905 9.325567 1.997045 28 6 0 1.313124 9.799816 0.701483 29 6 0 0.352757 10.600389 0.105774 30 6 0 -0.775781 10.932637 0.846869 31 6 0 -0.899397 10.457760 2.141286 32 1 0 4.042483 11.816448 5.974705 33 1 0 0.795027 12.524395 3.468543 34 1 0 0.904869 7.946727 5.320366 35 1 0 -2.219806 8.956941 4.135793 36 1 0 -2.757731 7.022056 8.945738 37 1 0 -1.011539 6.825675 10.485842 38 1 0 0.658244 5.825511 11.985945 39 1 0 3.170007 4.940432 8.605507 40 1 0 1.475472 5.924345 7.098228 41 1 0 1.961268 8.705608 2.430045 42 1 0 0.485246 10.953972 -0.909443 43 1 0 -1.559144 11.555902 0.432606 44 1 0 -0.946207 11.045186 4.900568 45 1 0 -0.210406 10.061438 6.177554 46 1 0 -0.494404 6.482378 3.614565 47 1 0 -2.270194 6.502728 3.599914 48 1 0 -1.365003 7.426598 2.389901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904067 0.000000 3 F 8.727944 5.419682 0.000000 4 O 4.649232 4.244103 4.789911 0.000000 5 N 5.471765 3.866081 5.515465 2.843440 0.000000 6 N 5.993336 5.175530 6.092812 3.092498 1.352352 7 N 7.660514 5.274836 5.430518 4.464059 2.190556 8 N 2.553189 5.243522 7.421421 2.764561 4.375390 9 N 9.348879 12.642978 13.126573 8.980576 10.105126 10 C 7.268721 5.814283 5.997299 4.048129 2.083764 11 C 6.607225 3.970346 5.091881 3.779809 1.344187 12 C 4.096405 3.020883 5.802477 2.419224 1.447641 13 C 4.035567 2.884002 4.879455 1.404458 2.488563 14 C 2.848907 2.997881 5.891223 2.441305 3.846260 15 C 3.717744 3.809033 5.631695 2.953818 5.045612 16 C 1.733282 4.215126 7.178943 2.944352 4.279889 17 C 1.718021 6.318477 9.539331 4.985431 5.939653 18 C 2.539622 6.326640 8.790686 4.078112 5.342820 19 C 8.191640 11.531848 12.233465 7.951558 9.113965 20 C 3.986091 7.607004 9.482420 4.744893 6.035406 21 C 4.704332 8.679780 10.820218 6.054677 7.004537 22 C 6.078641 9.902038 11.610938 6.935522 7.903029 23 C 6.760642 10.171903 11.196292 6.737339 7.950985 24 C 6.292518 9.279643 9.909639 5.591498 7.112005 25 C 4.975498 7.966988 8.981551 4.463048 6.105640 26 C 5.265178 2.373897 3.622763 2.358791 2.976304 27 C 6.429372 3.622438 2.346911 2.646273 3.596913 28 C 7.599715 4.074823 1.344867 4.030531 4.596238 29 C 7.843483 3.614765 2.351545 4.944184 5.069123 30 C 6.923729 2.342259 3.608194 4.795843 4.647269 31 C 5.599863 1.354625 4.065340 3.685033 3.638135 32 H 8.069231 6.889098 6.623171 4.774455 3.125355 33 H 6.765620 3.344238 4.896751 4.259900 2.133192 34 H 4.127198 4.781727 5.735779 0.974255 3.238483 35 H 2.848814 2.275485 6.230733 3.357452 4.114842 36 H 2.453922 7.229240 10.618189 6.047978 6.864917 37 H 4.432374 8.683843 11.343200 6.555980 7.250951 38 H 6.777362 10.756365 12.650039 7.952353 8.740730 39 H 7.114991 9.724837 9.754353 5.780537 7.444070 40 H 4.914946 7.361378 7.989631 3.627756 5.629954 41 H 6.571680 4.511208 2.587097 2.247710 3.718835 42 H 8.877661 4.500907 2.596490 5.987607 6.031010 43 H 7.363052 2.555092 4.506526 5.765261 5.380732 44 H 4.130887 2.333134 6.146294 3.360536 2.075375 45 H 3.541865 3.867824 6.737335 2.709485 2.045863 46 H 4.208426 4.652230 5.516971 2.615853 5.169944 47 H 3.467318 4.384704 6.609491 3.938380 5.954714 48 H 4.613225 3.474775 4.914422 3.348133 5.237611 6 7 8 9 10 6 N 0.000000 7 N 2.261265 0.000000 8 N 4.473019 6.431777 0.000000 9 N 9.128953 11.227312 7.624330 0.000000 10 C 1.320051 1.359438 5.759390 9.917372 0.000000 11 C 2.203404 1.321501 5.649805 11.283747 2.088230 12 C 2.438201 3.602013 3.345502 9.962357 3.474990 13 C 3.300585 4.375921 2.955665 9.967498 4.273090 14 C 4.630476 5.868164 2.474344 10.036678 5.726751 15 C 5.748301 6.878603 3.182356 10.375312 6.761112 16 C 4.756906 6.436716 1.302940 8.885066 6.015773 17 C 6.083547 8.071521 2.305138 7.760267 7.401633 18 C 5.280663 7.384555 1.379643 6.862069 6.587702 19 C 8.206688 10.360955 6.482082 1.159853 9.080204 20 C 5.645348 7.872810 2.463320 5.387473 6.876141 21 C 6.530357 8.781427 3.726334 4.831200 7.723237 22 C 7.237777 9.493218 4.871035 3.508689 8.324916 23 C 7.161863 9.377270 5.079549 2.595302 8.154601 24 C 6.362315 8.529336 4.247548 3.509305 7.352772 25 C 5.553005 7.738128 2.868481 4.832056 6.673139 26 C 3.993311 4.275918 4.420667 11.308458 4.589912 27 C 4.333406 4.331827 5.187548 11.482252 4.665303 28 C 5.395232 4.861529 6.538604 12.796769 5.476288 29 C 6.089057 5.319093 7.208920 13.881757 6.153792 30 C 5.852877 5.269754 6.681975 13.747528 6.096586 31 C 4.873484 4.766795 5.351288 12.526150 5.363362 32 H 2.099290 2.151356 6.393345 9.637526 1.080834 33 H 3.231566 2.148727 6.123926 12.220082 3.147817 34 H 3.266215 5.015282 1.926454 8.129401 4.388869 35 H 5.106420 6.101141 3.316523 10.930786 6.141703 36 H 6.955271 8.969355 3.347907 7.718587 8.262499 37 H 6.895736 9.101084 4.065802 5.634856 8.113828 38 H 8.056235 10.295483 5.827866 3.491266 9.113408 39 H 6.623439 8.677524 4.887671 3.492323 7.491803 40 H 5.165175 7.235521 2.525457 5.645586 6.255821 41 H 4.126141 4.411311 4.937799 10.681286 4.472412 42 H 7.025097 6.025857 8.283634 14.884260 6.961482 43 H 6.651914 5.947126 7.440753 14.657234 6.870047 44 H 3.262623 3.968874 4.036981 10.875273 4.124926 45 H 2.522327 4.196058 2.737387 9.113607 3.755976 46 H 5.645012 6.909764 3.002297 9.651683 6.642862 47 H 6.656204 7.875375 3.486574 10.576345 7.732191 48 H 6.074743 6.861010 4.184887 11.331631 6.938841 11 12 13 14 15 11 C 0.000000 12 C 2.522700 0.000000 13 C 3.345918 1.553546 0.000000 14 C 4.760544 2.549291 1.563842 0.000000 15 C 5.839058 3.921331 2.560262 1.535518 0.000000 16 C 5.442976 2.968042 2.521221 1.506482 2.487534 17 C 7.220675 4.774844 4.810227 3.917149 4.684043 18 C 6.668084 4.355197 4.256240 3.668901 4.359749 19 C 10.329750 8.891865 8.889004 8.909426 9.277235 20 C 7.372088 5.318679 5.261228 4.931417 5.495192 21 C 8.340677 6.338560 6.491904 6.137558 6.787187 22 C 9.211483 7.410152 7.553960 7.334031 7.902623 23 C 9.214954 7.603582 7.587712 7.528133 7.942644 24 C 8.347886 6.779871 6.569747 6.589218 6.879337 25 C 7.383724 5.594660 5.322183 5.229840 5.568247 26 C 3.218236 2.512401 1.526217 2.538098 3.003517 27 C 3.605509 3.567737 2.533148 3.629257 3.682319 28 C 4.237208 4.702507 3.806439 4.778955 4.684977 29 C 4.539599 5.064343 4.351010 5.133793 5.126162 30 C 4.232591 4.383382 3.849061 4.427613 4.658865 31 C 3.575651 3.107868 2.562987 3.125082 3.625069 32 H 3.131873 4.461634 5.200887 6.636298 7.615632 33 H 1.080479 2.854951 3.538726 4.812998 5.838071 34 H 4.374242 2.655171 1.924535 2.488202 3.076024 35 H 4.872910 2.750104 2.166486 1.092117 2.154508 36 H 8.144646 5.732845 5.869248 4.953826 5.683962 37 H 8.578814 6.487836 6.781112 6.303490 7.067147 38 H 10.039136 8.262447 8.510334 8.263422 8.883038 39 H 8.601483 7.243146 6.914484 7.064479 7.216417 40 H 6.851289 5.129195 4.619279 4.608385 4.789571 41 H 3.912378 3.807805 2.725397 3.871171 3.833167 42 H 5.363083 6.108917 5.433865 6.185454 6.094039 43 H 4.887489 5.066450 4.698343 5.102187 5.371907 44 H 2.733814 1.090372 2.190317 2.807983 4.226883 45 H 3.309075 1.090316 2.180520 2.761856 4.198624 46 H 6.023121 4.220454 2.781720 2.169497 1.092032 47 H 6.795297 4.715417 3.510910 2.171546 1.092350 48 H 5.800410 4.242402 2.824872 2.173987 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226556 1.365994 0.000000 19 C 7.734921 6.613674 5.702219 0.000000 20 C 3.596573 2.537511 1.474681 4.227620 0.000000 21 C 4.716946 3.034780 2.503552 3.719595 1.400245 22 C 5.972923 4.411629 3.775464 2.453556 2.420875 23 C 6.316453 5.202721 4.266778 1.435449 2.792171 24 C 5.538472 4.939335 3.764796 2.453820 2.421005 25 C 4.155854 3.756623 2.486848 3.720138 1.399858 26 C 3.866644 6.243135 5.748630 10.259152 6.749727 27 C 4.882228 7.240971 6.555117 10.498790 7.364318 28 C 6.137894 8.534819 7.909146 11.834665 8.745837 29 C 6.585728 8.991391 8.551420 12.880129 9.539437 30 C 5.874164 8.214060 7.955359 12.694374 9.080013 31 C 4.527761 6.848236 6.598226 11.451594 7.747400 32 H 6.811866 8.020905 7.118561 8.895615 7.198406 33 H 5.697786 7.609137 7.193375 11.234891 8.049660 34 H 2.453199 4.195521 3.175756 7.072262 3.772571 35 H 2.120052 4.267281 4.329108 9.790111 5.699094 36 H 3.489724 1.079778 2.208764 6.611365 2.940037 37 H 4.822907 2.753580 2.729228 4.584750 2.161132 38 H 6.859541 5.077147 4.648628 2.675346 3.403678 39 H 6.179918 5.875677 4.633383 2.675773 3.403979 40 H 3.778614 4.023000 2.686490 4.593638 2.150926 41 H 4.904158 7.143605 6.283698 9.740919 6.905841 42 H 7.650924 10.059205 9.629268 13.898798 10.611344 43 H 6.517748 8.773093 8.654851 13.586084 9.854577 44 H 3.356434 5.095764 4.951323 9.788162 6.059587 45 H 2.579391 3.930752 3.508951 8.030147 4.423360 46 H 2.771851 4.805945 4.202551 8.590678 5.103019 47 H 2.697432 4.501095 4.416737 9.468460 5.611694 48 H 3.440368 5.716519 5.412570 10.249835 6.538586 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407639 1.399690 0.000000 24 C 2.789227 2.426696 1.399141 0.000000 25 C 2.414388 2.789154 2.407577 1.386121 0.000000 26 C 8.006011 9.042623 8.998348 7.905063 6.702839 27 C 8.679145 9.581463 9.338069 8.132288 7.057059 28 C 10.062339 10.964768 10.698601 9.472679 8.421856 29 C 10.818473 11.820588 11.681298 10.510842 9.378523 30 C 10.293860 11.396513 11.419810 10.343457 9.121521 31 C 8.937355 10.064438 10.147904 9.122178 7.867843 32 H 7.956625 8.390254 8.114548 7.365707 6.877397 33 H 9.046861 10.005201 10.067510 9.182706 8.135245 34 H 5.091947 5.978590 5.818553 4.709465 3.527090 35 H 6.793388 8.061485 8.385756 7.534715 6.162457 36 H 2.942606 4.261944 5.272365 5.281455 4.281267 37 H 1.084399 2.133401 3.385695 3.873389 3.401971 38 H 2.146859 1.083864 2.157569 3.408468 3.872993 39 H 3.873202 3.408578 2.157007 1.083983 2.147644 40 H 3.395676 3.872705 3.390759 2.142450 1.083568 41 H 8.239356 9.026746 8.651415 7.392893 6.419502 42 H 11.896479 12.887450 12.720158 11.530059 10.419664 43 H 11.021418 12.176243 12.282900 11.252888 9.998215 44 H 6.996926 8.149290 8.469670 7.717735 6.493538 45 H 5.341695 6.429194 6.724801 6.024420 4.851616 46 H 6.461758 7.448899 7.319271 6.159588 4.928118 47 H 6.817022 7.974576 8.117453 7.144954 5.828605 48 H 7.844201 8.946346 8.938205 7.824811 6.542727 26 27 28 29 30 26 C 0.000000 27 C 1.393743 0.000000 28 C 2.405784 1.385306 0.000000 29 C 2.825194 2.428898 1.384951 0.000000 30 C 2.443011 2.785973 2.380746 1.390399 0.000000 31 C 1.394883 2.378970 2.720510 2.394064 1.384307 32 H 5.560085 5.493167 6.270812 7.038268 7.091650 33 H 3.049495 3.542903 3.917701 3.899438 3.445912 34 H 3.196767 3.609124 4.993465 5.876965 5.634929 35 H 2.758430 4.040127 4.998652 5.055696 4.099464 36 H 7.296783 8.316161 9.604975 10.031179 9.209367 37 H 8.304642 9.118481 10.487291 11.129042 10.480102 38 H 10.013945 10.597596 11.981780 12.807468 12.337673 39 H 8.132160 8.174957 9.462306 10.593275 10.567509 40 H 5.898410 6.137840 7.480908 8.486477 8.320494 41 H 2.146023 1.081632 2.145998 3.402900 3.867498 42 H 3.908175 3.404865 2.147683 1.083162 2.162239 43 H 3.410116 3.868868 3.377286 2.162219 1.083388 44 H 2.752530 3.992740 4.928270 4.987504 4.058841 45 H 3.461353 4.469165 5.690075 6.121612 5.430915 46 H 3.332335 3.678350 4.770598 5.476067 5.248250 47 H 4.010197 4.743001 5.666733 5.989967 5.425553 48 H 2.668774 3.205894 3.956676 4.270935 3.875622 31 32 33 34 35 31 C 0.000000 32 H 6.400258 0.000000 33 H 2.983901 4.162692 0.000000 34 H 4.434773 5.024691 4.939267 0.000000 35 H 2.823826 7.125633 4.718174 3.491038 0.000000 36 H 7.845892 8.834939 8.538002 5.235740 5.212361 37 H 9.101441 8.414352 9.218545 5.622412 6.806271 38 H 10.990963 9.136706 10.836968 6.999308 8.928264 39 H 9.422692 7.413632 9.462845 4.996080 8.072223 40 H 7.124825 6.524472 7.562954 2.752528 5.623855 41 H 3.367020 5.154939 4.125740 3.169517 4.522624 42 H 3.386800 7.796749 4.661433 6.930378 6.062990 43 H 2.135596 7.884222 3.961945 6.556501 4.572162 44 H 2.821506 5.160973 2.696414 3.633615 2.562753 45 H 4.113786 4.605245 3.796813 2.539805 3.070242 46 H 4.258901 7.389581 6.179800 2.648026 3.061398 47 H 4.432715 8.586335 6.758203 3.889231 2.512542 48 H 3.076775 7.833423 5.640633 3.743058 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336595 0.000000 38 H 4.726888 2.457399 0.000000 39 H 6.291821 4.957331 4.303449 0.000000 40 H 4.747449 4.298087 4.956552 2.472130 0.000000 41 H 8.219340 8.790199 10.065190 7.333072 5.455581 42 H 11.095109 12.212114 13.878835 11.571729 9.507917 43 H 9.719351 11.123959 13.085634 11.529338 9.238714 44 H 5.985866 7.000274 8.945492 8.242441 6.075957 45 H 4.836274 5.447322 7.241204 6.599004 4.561290 46 H 5.816812 6.899256 8.475852 6.380832 4.040757 47 H 5.393072 7.007462 8.908417 7.555960 5.157784 48 H 6.714338 8.125904 9.936854 8.085858 5.700299 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950478 2.518521 0.000000 44 H 4.475547 5.984447 4.538634 0.000000 45 H 4.538531 7.176774 6.087441 1.771964 0.000000 46 H 3.517978 6.435955 6.082696 4.762053 4.411262 47 H 4.911878 6.909437 6.005997 4.906992 4.852975 48 H 3.563925 5.172181 4.573822 4.424140 4.756237 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319195 0.0729728 0.0655463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4798777352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4374213536 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000095 0.000011 -0.000001 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 1832. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 1832. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2908 1512. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002227 -0.000001001 0.000000947 2 9 -0.000003476 0.000002369 0.000001941 3 9 -0.000002149 0.000000125 0.000000298 4 8 -0.000004419 0.000001375 -0.000000016 5 7 0.000000362 -0.000001315 0.000000886 6 7 0.000000806 -0.000001179 0.000002243 7 7 -0.000000079 0.000001110 -0.000000573 8 7 0.000003064 -0.000002748 -0.000002763 9 7 0.000003116 -0.000005236 -0.000000036 10 6 0.000003532 -0.000003422 -0.000002292 11 6 0.000005961 0.000002439 -0.000001080 12 6 -0.000001399 0.000002136 -0.000000386 13 6 0.000003311 -0.000005470 -0.000002865 14 6 -0.000001052 0.000001458 0.000000135 15 6 -0.000000590 0.000000571 0.000001445 16 6 -0.000003919 0.000008207 -0.000000633 17 6 0.000001739 0.000002639 0.000000866 18 6 -0.000003219 -0.000001590 0.000003826 19 6 -0.000006487 0.000001032 -0.000006265 20 6 -0.000000077 -0.000000655 -0.000002396 21 6 0.000000779 0.000001372 -0.000000918 22 6 0.000005358 -0.000003776 -0.000000070 23 6 -0.000000363 -0.000001380 0.000000902 24 6 0.000001320 -0.000001367 0.000002147 25 6 -0.000002130 -0.000001098 -0.000000328 26 6 -0.000006215 0.000001708 0.000002508 27 6 -0.000002017 -0.000000504 0.000001214 28 6 0.000000486 0.000001951 -0.000005519 29 6 -0.000003325 0.000001241 0.000002897 30 6 0.000001420 0.000002411 -0.000001902 31 6 0.000006703 -0.000000539 -0.000001324 32 1 0.000002506 -0.000002488 -0.000000542 33 1 0.000001723 -0.000001014 0.000001239 34 1 0.000002160 -0.000001367 0.000001859 35 1 0.000000551 0.000000991 0.000001770 36 1 -0.000000380 0.000001756 0.000000521 37 1 0.000000098 0.000000172 -0.000000127 38 1 0.000000922 -0.000001389 -0.000001822 39 1 -0.000002013 -0.000001744 -0.000001400 40 1 -0.000001176 -0.000001194 -0.000001284 41 1 -0.000000260 -0.000002086 -0.000000279 42 1 -0.000001633 -0.000000198 0.000000920 43 1 0.000000470 0.000001430 0.000000853 44 1 0.000001667 0.000001075 0.000002323 45 1 0.000002973 0.000000346 0.000000637 46 1 -0.000002744 0.000000937 -0.000000039 47 1 -0.000002258 0.000001725 0.000000719 48 1 -0.000001872 0.000002184 0.000001763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008207 RMS 0.000002381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004874 RMS 0.000001226 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 DE= 1.24D-09 DEPred=-5.26D-11 R=-2.36D+01 Trust test=-2.36D+01 RLast= 3.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 0 Eigenvalues --- 0.00000 0.00172 0.00252 0.00478 0.00518 Eigenvalues --- 0.00808 0.00904 0.01076 0.01188 0.01452 Eigenvalues --- 0.01607 0.01704 0.01767 0.01842 0.01954 Eigenvalues --- 0.02000 0.02097 0.02124 0.02139 0.02163 Eigenvalues --- 0.02205 0.02207 0.02222 0.02240 0.02297 Eigenvalues --- 0.02314 0.02407 0.02448 0.02590 0.02675 Eigenvalues --- 0.02776 0.03002 0.03479 0.04209 0.04560 Eigenvalues --- 0.04741 0.04830 0.05130 0.05371 0.05532 Eigenvalues --- 0.05694 0.05888 0.06144 0.06571 0.07068 Eigenvalues --- 0.07695 0.07973 0.08463 0.09113 0.10706 Eigenvalues --- 0.12639 0.13700 0.14201 0.14503 0.14971 Eigenvalues --- 0.15063 0.15338 0.15743 0.15841 0.15868 Eigenvalues --- 0.15953 0.16003 0.16036 0.16650 0.17072 Eigenvalues --- 0.17434 0.17605 0.18662 0.19713 0.20115 Eigenvalues --- 0.21560 0.21853 0.22054 0.22206 0.22729 Eigenvalues --- 0.23018 0.23347 0.23760 0.24200 0.24507 Eigenvalues --- 0.25030 0.25490 0.25780 0.26233 0.27051 Eigenvalues --- 0.28209 0.29001 0.30286 0.30433 0.31777 Eigenvalues --- 0.32135 0.32531 0.33107 0.33577 0.34279 Eigenvalues --- 0.34435 0.34565 0.34644 0.34902 0.35010 Eigenvalues --- 0.35342 0.35424 0.35497 0.35536 0.35555 Eigenvalues --- 0.35661 0.35719 0.35851 0.36139 0.36405 Eigenvalues --- 0.36870 0.38251 0.39145 0.39496 0.40367 Eigenvalues --- 0.41523 0.42612 0.43176 0.43695 0.44841 Eigenvalues --- 0.45688 0.46479 0.46650 0.47446 0.47592 Eigenvalues --- 0.48464 0.48796 0.48973 0.49759 0.50338 Eigenvalues --- 0.50882 0.52861 0.54543 0.54717 0.60560 Eigenvalues --- 0.62994 0.65853 1.26791 Eigenvalue 1 is 2.92D-07 Eigenvector: D76 D75 D74 D73 D65 1 -0.38963 -0.36648 -0.36164 -0.33850 0.24029 D67 D63 D66 D68 D64 1 0.23846 0.22844 0.19124 0.18941 0.17939 En-DIIS/RFO-DIIS IScMMF= 0 using points: 103 102 101 100 99 RFO step: Lambda=-7.52417910D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01023 0.09288 0.00850 0.68460 0.20379 Iteration 1 RMS(Cart)= 0.00007740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27543 0.00000 -0.00001 0.00000 -0.00001 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55987 0.00000 0.00001 0.00000 0.00001 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65404 0.00000 -0.00001 0.00000 -0.00001 2.65403 R6 1.84107 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00001 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46220 0.00000 0.00001 0.00000 0.00001 2.46221 R14 2.60715 0.00000 0.00001 0.00000 0.00001 2.60716 R15 2.19180 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93578 0.00000 0.00002 0.00000 0.00002 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 -0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84684 0.00000 -0.00001 0.00000 -0.00001 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71261 0.00000 -0.00001 0.00000 -0.00001 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 -0.00001 0.00000 -0.00001 2.64502 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 -0.00001 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63379 0.00000 0.00001 0.00000 0.00001 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00001 0.00000 0.00001 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 -0.00001 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56331 0.00000 0.00001 0.00000 0.00001 1.56332 A2 1.86065 0.00000 0.00002 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0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13976 0.00000 -0.00002 0.00000 -0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000370 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-1.200992D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927630 6.677165 2 9 0 -2.007186 10.812279 2.835661 3 9 0 2.411877 9.469701 -0.000239 4 8 0 1.072970 8.393443 4.471028 5 7 0 1.117291 11.169550 5.084522 6 7 0 2.151589 10.906384 5.915085 7 7 0 2.699987 12.550437 4.462611 8 7 0 -0.511373 7.358190 6.486197 9 7 0 3.789806 4.282035 11.978665 10 6 0 3.071518 11.758999 5.503605 11 6 0 1.464421 12.145012 4.227306 12 6 0 -0.104908 10.396107 5.145252 13 6 0 -0.064516 9.169009 4.193342 14 6 0 -1.365202 8.319389 4.372095 15 6 0 -1.373715 7.104179 3.433478 16 6 0 -1.499366 7.859263 5.800297 17 6 0 -2.209263 7.235650 8.040489 18 6 0 -0.890938 7.007126 7.765302 19 6 0 2.997882 4.744382 11.268485 20 6 0 0.109705 6.429046 8.681389 21 6 0 -0.108383 6.398527 10.064209 22 6 0 0.832843 5.843713 10.916363 23 6 0 2.017547 5.316297 10.389651 24 6 0 2.251324 5.349058 9.010571 25 6 0 1.300641 5.902701 8.167354 26 6 0 0.062355 9.652416 2.751274 27 6 0 1.187883 9.325575 1.997026 28 6 0 1.313119 9.799848 0.701470 29 6 0 0.352745 10.600412 0.105762 30 6 0 -0.775798 10.932645 0.846849 31 6 0 -0.899418 10.457757 2.141264 32 1 0 4.042498 11.816276 5.974900 33 1 0 0.795176 12.524370 3.468604 34 1 0 0.904872 7.946709 5.320349 35 1 0 -2.219829 8.956951 4.135780 36 1 0 -2.757776 7.022023 8.945705 37 1 0 -1.011571 6.825642 10.485810 38 1 0 0.658259 5.825558 11.985918 39 1 0 3.170064 4.940591 8.605494 40 1 0 1.475474 5.924385 7.098203 41 1 0 1.961244 8.705605 2.430020 42 1 0 0.485227 10.953990 -0.909457 43 1 0 -1.559166 11.555897 0.432580 44 1 0 -0.946182 11.045188 4.900586 45 1 0 -0.210398 10.061386 6.177542 46 1 0 -0.494491 6.482333 3.614597 47 1 0 -2.270279 6.502758 3.599893 48 1 0 -1.365015 7.426586 2.389904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904081 0.000000 3 F 8.727968 5.419683 0.000000 4 O 4.649237 4.244120 4.789909 0.000000 5 N 5.471774 3.866184 5.515454 2.843432 0.000000 6 N 5.993298 5.175628 6.092854 3.092506 1.352354 7 N 7.660526 5.275001 5.430559 4.464062 2.190558 8 N 2.553186 5.243530 7.421436 2.764561 4.375352 9 N 9.348877 12.642932 13.126489 8.980507 10.104920 10 C 7.268694 5.814417 5.997359 4.048133 2.083766 11 C 6.607263 3.970505 5.091865 3.779802 1.344189 12 C 4.096425 3.020939 5.802457 2.419222 1.447644 13 C 4.035578 2.884026 4.879453 1.404452 2.488580 14 C 2.848904 2.997878 5.891252 2.441302 3.846263 15 C 3.717710 3.809026 5.631768 2.953807 5.045621 16 C 1.733276 4.215122 7.178966 2.944353 4.279863 17 C 1.718019 6.318492 9.539351 4.985438 5.939635 18 C 2.539618 6.326656 8.790705 4.078119 5.342784 19 C 8.191635 11.531809 12.233405 7.951501 9.113770 20 C 3.986087 7.607003 9.482417 4.744879 6.035317 21 C 4.704330 8.679779 10.820209 6.054664 7.004442 22 C 6.078642 9.902028 11.610915 6.935498 7.902899 23 C 6.760643 10.171876 11.196253 6.737296 7.950812 24 C 6.292520 9.279613 9.909600 5.591445 7.111822 25 C 4.975498 7.966972 8.981532 4.463011 6.105503 26 C 5.265183 2.373900 3.622770 2.358794 2.976346 27 C 6.429385 3.622440 2.346912 2.646273 3.596924 28 C 7.599738 4.074827 1.344865 4.030535 4.596257 29 C 7.843501 3.614763 2.351546 4.944186 5.069172 30 C 6.923748 2.342259 3.608190 4.795848 4.647342 31 C 5.599880 1.354631 4.065337 3.685038 3.638205 32 H 8.069183 6.889232 6.623264 4.774465 3.125358 33 H 6.765684 3.344413 4.896692 4.259880 2.133187 34 H 4.127229 4.781762 5.735784 0.974256 3.238431 35 H 2.848823 2.275471 6.230752 3.357447 4.114860 36 H 2.453912 7.229251 10.618209 6.047987 6.864900 37 H 4.432364 8.683853 11.343203 6.555983 7.250896 38 H 6.777359 10.756356 12.650016 7.952333 8.740608 39 H 7.114991 9.724793 9.754297 5.780467 7.443859 40 H 4.914949 7.361365 7.989618 3.627714 5.629827 41 H 6.571691 4.511215 2.587097 2.247707 3.718825 42 H 8.877675 4.500901 2.596492 5.987608 6.031066 43 H 7.363069 2.555090 4.506520 5.765267 5.380822 44 H 4.130920 2.333215 6.146283 3.360542 2.075384 45 H 3.541880 3.867875 6.737313 2.709475 2.045844 46 H 4.208361 4.652249 5.517099 2.615864 5.169963 47 H 3.467284 4.384660 6.609561 3.938385 5.954721 48 H 4.613209 3.474767 4.914470 3.348083 5.237613 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472943 6.431730 0.000000 9 N 9.128678 11.226987 7.624308 0.000000 10 C 1.320052 1.359440 5.759316 9.917023 0.000000 11 C 2.203405 1.321499 5.649780 11.283501 2.088230 12 C 2.438197 3.602022 3.345488 9.962239 3.474992 13 C 3.300605 4.375960 2.955661 9.967425 4.273119 14 C 4.630463 5.868195 2.474340 10.036646 5.726755 15 C 5.748296 6.878654 3.182333 10.375291 6.761129 16 C 4.756847 6.436697 1.302944 8.885051 6.015725 17 C 6.083474 8.071486 2.305140 7.760277 7.401561 18 C 5.280577 7.384497 1.379647 6.862063 6.587612 19 C 8.206423 10.360654 6.482063 1.159855 9.079875 20 C 5.645200 7.872678 2.463313 5.387470 6.875975 21 C 6.530197 8.781277 3.726328 4.831207 7.723052 22 C 7.237577 9.493012 4.871029 3.508697 8.324676 23 C 7.161619 9.377009 5.079539 2.595297 8.154306 24 C 6.362064 8.529073 4.247537 3.509280 7.352474 25 C 5.552808 7.737938 2.868472 4.832038 6.672915 26 C 3.993374 4.276015 4.420666 11.308388 4.589998 27 C 4.333460 4.331894 5.187556 11.482178 4.665376 28 C 5.395298 4.861617 6.538619 12.796694 5.476381 29 C 6.089146 5.319236 7.208929 13.881682 6.153923 30 C 5.852974 5.269920 6.681983 13.747461 6.096727 31 C 4.873565 4.766936 5.351294 12.526086 5.363479 32 H 2.099290 2.151360 6.393254 9.637107 1.080834 33 H 3.231564 2.148729 6.123916 12.219863 3.147818 34 H 3.266143 5.015222 1.926476 8.129321 4.388792 35 H 5.106418 6.101191 3.316522 10.930755 6.141723 36 H 6.955199 8.969318 3.347912 7.718628 8.262425 37 H 6.895619 9.100980 4.065797 5.634871 8.113691 38 H 8.056044 10.295280 5.827858 3.491290 9.113173 39 H 6.623162 8.677223 4.887655 3.492286 7.491469 40 H 5.164999 7.235353 2.525452 5.645561 6.255623 41 H 4.126177 4.411337 4.937806 10.681209 4.472454 42 H 7.025197 6.026020 8.283639 14.884183 6.961631 43 H 6.652024 5.947322 7.440759 14.657170 6.870209 44 H 3.262615 3.968897 4.036976 10.875156 4.124933 45 H 2.522278 4.196033 2.737357 9.113482 3.755935 46 H 5.645017 6.909826 3.002249 9.651640 6.642889 47 H 6.656197 7.875420 3.486583 10.576391 7.732205 48 H 6.074735 6.861064 4.184854 11.331581 6.938859 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345952 1.553555 0.000000 14 C 4.760580 2.549288 1.563839 0.000000 15 C 5.839107 3.921330 2.560258 1.535516 0.000000 16 C 5.442975 2.968026 2.521217 1.506479 2.487523 17 C 7.220675 4.774850 4.810235 3.917147 4.684012 18 C 6.668059 4.355192 4.256244 3.668899 4.359724 19 C 10.329522 8.891754 8.888940 8.909399 9.277222 20 C 7.371999 5.318636 5.261208 4.931406 5.495171 21 C 8.340577 6.338517 6.491885 6.137546 6.787164 22 C 9.211338 7.410087 7.553930 7.334018 7.902609 23 C 9.214759 7.603486 7.587662 7.528117 7.942640 24 C 8.347684 6.779766 6.569691 6.589203 6.879340 25 C 7.383580 5.594584 5.322142 5.229828 5.568241 26 C 3.218306 2.512406 1.526217 2.538098 3.003533 27 C 3.605530 3.567727 2.533145 3.629271 3.682361 28 C 4.237240 4.702502 3.806443 4.778980 4.685038 29 C 4.539685 5.064350 4.351015 5.133810 5.126207 30 C 4.232718 4.383405 3.849071 4.427625 4.658896 31 C 3.575771 3.107892 2.562998 3.125089 3.625088 32 H 3.131874 4.461633 5.200917 6.636296 7.615645 33 H 1.080478 2.854961 3.538751 4.813043 5.838132 34 H 4.374195 2.655158 1.924545 2.488235 3.076052 35 H 4.872967 2.750108 2.166485 1.092115 2.154507 36 H 8.144646 5.732853 5.869255 4.953820 5.683927 37 H 8.578758 6.487820 6.781108 6.303478 7.067114 38 H 10.038997 8.262388 8.510306 8.263407 8.883019 39 H 8.601245 7.243022 6.914413 7.064459 7.216424 40 H 6.851158 5.129125 4.619239 4.608379 4.789572 41 H 3.912363 3.807790 2.725390 3.871184 3.833203 42 H 5.363179 6.108927 5.433869 6.185466 6.094078 43 H 4.887645 5.066483 4.698355 5.102194 5.371925 44 H 2.733848 1.090371 2.190336 2.807999 4.226906 45 H 3.309069 1.090316 2.180519 2.761841 4.198602 46 H 6.023178 4.220463 2.781735 2.169497 1.092031 47 H 6.795342 4.715415 3.510907 2.171546 1.092350 48 H 5.800457 4.242390 2.824841 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.226560 1.365992 0.000000 19 C 7.734908 6.613678 5.702212 0.000000 20 C 3.596570 2.537514 1.474678 4.227615 0.000000 21 C 4.716940 3.034784 2.503549 3.719592 1.400245 22 C 5.972920 4.411638 3.775464 2.453552 2.420879 23 C 6.316448 5.202730 4.266778 1.435442 2.792173 24 C 5.538471 4.939344 3.764796 2.453805 2.421005 25 C 4.155855 3.756631 2.486849 3.720127 1.399856 26 C 3.866641 6.243140 5.748635 10.259094 6.749712 27 C 4.882238 7.240983 6.555129 10.498733 7.364309 28 C 6.137913 8.534840 7.909165 11.834610 8.745834 29 C 6.585738 8.991407 8.551433 12.880071 9.539430 30 C 5.874170 8.214076 7.955373 12.694320 9.080007 31 C 4.527763 6.848250 6.598238 11.451541 7.747392 32 H 6.811805 8.020805 7.118445 8.895220 7.198207 33 H 5.697801 7.609161 7.193370 11.234691 8.049594 34 H 2.453234 4.195546 3.175775 7.072194 3.772556 35 H 2.120048 4.267287 4.329111 9.790083 5.699087 36 H 3.489722 1.079778 2.208769 6.611396 2.940057 37 H 4.822898 2.753573 2.729221 4.584751 2.161130 38 H 6.859534 5.077150 4.648625 2.675349 3.403678 39 H 6.179914 5.875686 4.633381 2.675756 3.403976 40 H 3.778622 4.023010 2.686495 4.593625 2.150926 41 H 4.904170 7.143616 6.283710 9.740861 6.905833 42 H 7.650930 10.059217 9.629279 13.898739 10.611336 43 H 6.517750 8.773108 8.654863 13.586032 9.854571 44 H 3.356428 5.095777 4.951323 9.788051 6.059549 45 H 2.579360 3.930753 3.508935 8.030025 4.423303 46 H 2.771822 4.805877 4.202491 8.590644 5.102967 47 H 2.697441 4.501082 4.416741 9.468512 5.611716 48 H 3.440355 5.716496 5.412542 10.249795 6.538552 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789221 2.426688 1.399138 0.000000 25 C 2.414384 2.789151 2.407577 1.386122 0.000000 26 C 8.005995 9.042597 8.998306 7.905016 6.702809 27 C 8.679134 9.581440 9.338030 8.132245 7.057034 28 C 10.062332 10.964749 10.698566 9.472641 8.421837 29 C 10.818463 11.820566 11.681259 10.510801 9.378500 30 C 10.293852 11.396494 11.419773 10.343417 9.121499 31 C 8.937346 10.064418 10.147866 9.122136 7.867818 32 H 7.956397 8.389961 8.114196 7.365359 6.877136 33 H 9.046788 10.005084 10.067343 9.182531 8.135125 34 H 5.091931 5.978558 5.818500 4.709402 3.527045 35 H 6.793379 8.061474 8.385739 7.534699 6.162446 36 H 2.942632 4.261977 5.272399 5.281487 4.281292 37 H 1.084400 2.133406 3.385694 3.873385 3.401967 38 H 2.146858 1.083862 2.157563 3.408460 3.872988 39 H 3.873195 3.408570 2.157004 1.083981 2.147641 40 H 3.395674 3.872703 3.390759 2.142451 1.083569 41 H 8.239345 9.026723 8.651376 7.392848 6.419476 42 H 11.896468 12.887427 12.720119 11.530018 10.419641 43 H 11.021411 12.176225 12.282864 11.252849 9.998192 44 H 6.996883 8.149224 8.469576 7.717637 6.493471 45 H 5.341640 6.429117 6.724691 6.024298 4.851521 46 H 6.461703 7.448855 7.319244 6.159574 4.928090 47 H 6.817040 7.974612 8.117509 7.145023 5.828656 48 H 7.844169 8.946316 8.938177 7.824785 6.542697 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405794 1.385310 0.000000 29 C 2.825200 2.428898 1.384950 0.000000 30 C 2.443015 2.785969 2.380743 1.390394 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384308 32 H 5.560180 5.493260 6.270930 7.038422 7.091804 33 H 3.049542 3.542887 3.917692 3.899495 3.446033 34 H 3.196782 3.609133 4.993479 5.876980 5.634950 35 H 2.758421 4.040131 4.998668 5.055704 4.099471 36 H 7.296786 8.316173 9.604994 10.031192 9.209380 37 H 8.304638 9.118482 10.487296 11.129044 10.480106 38 H 10.013920 10.597575 11.981761 12.807446 12.337655 39 H 8.132099 8.174899 9.462252 10.593219 10.567455 40 H 5.898382 6.137818 7.480894 8.486459 8.320476 41 H 2.146028 1.081634 2.146001 3.402902 3.867497 42 H 3.908179 3.404864 2.147681 1.083161 2.162232 43 H 3.410118 3.868864 3.377281 2.162213 1.083387 44 H 2.752544 3.992739 4.928274 4.987521 4.058876 45 H 3.461352 4.469152 5.690067 6.121616 5.430935 46 H 3.332391 3.678443 4.770709 5.476157 5.248318 47 H 4.010197 4.743034 5.666781 5.989990 5.425554 48 H 2.668762 3.205901 3.956714 4.270969 3.875648 31 32 33 34 35 31 C 0.000000 32 H 6.400381 0.000000 33 H 2.984019 4.162695 0.000000 34 H 4.434795 5.024608 4.939228 0.000000 35 H 2.823827 7.125646 4.718246 3.491067 0.000000 36 H 7.845903 8.834833 8.538028 5.235766 5.212362 37 H 9.101444 8.414175 9.218514 5.622413 6.806264 38 H 10.990944 9.136417 10.836857 6.999280 8.928252 39 H 9.422636 7.413245 9.462633 4.996000 8.072201 40 H 7.124803 6.524246 7.562843 2.752480 5.623848 41 H 3.367017 5.155004 4.125692 3.169518 4.522628 42 H 3.386795 7.796928 4.661499 6.930390 6.062994 43 H 2.135598 7.884399 3.962108 6.556523 4.572164 44 H 2.821546 5.160975 2.696456 3.633617 2.562778 45 H 4.113806 4.605196 3.796816 2.539777 3.070241 46 H 4.258952 7.389604 6.179867 2.648056 3.061398 47 H 4.432706 8.586343 6.758259 3.889286 2.512526 48 H 3.076784 7.833440 5.640693 3.743050 2.474027 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726914 2.457402 0.000000 39 H 6.291851 4.957325 4.303441 0.000000 40 H 4.747471 4.298085 4.956548 2.472126 0.000000 41 H 8.219352 8.790201 10.065169 7.333011 5.455556 42 H 11.095118 12.212115 13.878813 11.571672 9.507898 43 H 9.719361 11.123964 13.085617 11.529284 9.238695 44 H 5.985877 7.000255 8.945429 8.242325 6.075900 45 H 4.836279 5.447301 7.241135 6.598864 4.561201 46 H 5.816738 6.899188 8.475802 6.380829 4.040740 47 H 5.393051 7.007456 8.908442 7.556039 5.157844 48 H 6.714312 8.125869 9.936822 8.085831 5.700269 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518510 0.000000 44 H 4.475541 5.984466 4.538683 0.000000 45 H 4.538511 7.176781 6.087472 1.771965 0.000000 46 H 3.518067 6.436040 6.082747 4.762083 4.411237 47 H 4.911917 6.909451 6.005978 4.907006 4.852960 48 H 3.563916 5.172209 4.573841 4.424164 4.756208 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319164 0.0729741 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4801310298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4376748460 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000066 -0.000004 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3664 3574. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3664 3574. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000255 0.000001871 0.000001080 2 9 0.000000415 0.000001771 0.000001159 3 9 -0.000001708 -0.000000629 -0.000000708 4 8 -0.000000181 -0.000000250 -0.000000635 5 7 0.000002046 -0.000000523 -0.000000072 6 7 0.000001320 -0.000001094 -0.000000323 7 7 0.000002287 -0.000001214 -0.000000531 8 7 -0.000000161 0.000000557 -0.000000313 9 7 -0.000000250 -0.000003219 -0.000002029 10 6 0.000001501 -0.000001824 -0.000001008 11 6 0.000001923 -0.000000257 0.000000513 12 6 0.000001512 0.000000517 0.000000368 13 6 -0.000000323 0.000000628 0.000000636 14 6 -0.000000838 0.000000838 0.000000511 15 6 -0.000001836 0.000001075 0.000000478 16 6 0.000000061 0.000001194 0.000000966 17 6 -0.000000331 0.000001487 0.000000845 18 6 0.000000280 0.000000269 -0.000000363 19 6 0.000000562 -0.000002484 -0.000000828 20 6 0.000000080 -0.000000587 0.000000359 21 6 0.000000467 -0.000000279 0.000000095 22 6 -0.000000077 -0.000000834 -0.000000407 23 6 -0.000000206 -0.000001892 -0.000001454 24 6 -0.000000622 -0.000001740 -0.000001921 25 6 -0.000000350 -0.000001183 -0.000000926 26 6 0.000000165 0.000000762 0.000000059 27 6 -0.000001120 0.000000029 -0.000000141 28 6 -0.000000849 -0.000000086 -0.000000055 29 6 -0.000000872 0.000000756 0.000000484 30 6 -0.000000565 0.000001393 0.000000903 31 6 -0.000000028 0.000001160 0.000000779 32 1 0.000002262 -0.000002433 -0.000000963 33 1 0.000001820 -0.000000121 0.000000362 34 1 -0.000000616 -0.000000214 -0.000000033 35 1 -0.000000164 0.000001738 0.000001163 36 1 0.000000459 0.000001446 0.000001290 37 1 0.000000968 0.000000216 0.000000175 38 1 0.000000840 -0.000001204 -0.000000479 39 1 -0.000000998 -0.000002207 -0.000001626 40 1 -0.000001011 -0.000000870 -0.000000795 41 1 -0.000001197 -0.000000578 -0.000000690 42 1 -0.000000910 0.000000885 0.000000135 43 1 -0.000000072 0.000001972 0.000001168 44 1 0.000001537 0.000000849 0.000000906 45 1 0.000000969 0.000000025 0.000000508 46 1 -0.000002036 0.000000795 0.000000001 47 1 -0.000001988 0.000001920 0.000000744 48 1 -0.000001909 0.000001568 0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003219 RMS 0.000001102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000805 RMS 0.000000176 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 DE= -1.09D-09 DEPred=-1.20D-09 R= 9.07D-01 Trust test= 9.07D-01 RLast= 2.88D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 1 Eigenvalues --- 0.00006 0.00267 0.00414 0.00451 0.00628 Eigenvalues --- 0.00818 0.00859 0.01099 0.01285 0.01413 Eigenvalues --- 0.01664 0.01745 0.01816 0.01874 0.01981 Eigenvalues --- 0.02071 0.02111 0.02146 0.02167 0.02179 Eigenvalues --- 0.02197 0.02227 0.02244 0.02258 0.02299 Eigenvalues --- 0.02323 0.02439 0.02509 0.02576 0.02821 Eigenvalues --- 0.02974 0.03166 0.04013 0.04363 0.04384 Eigenvalues --- 0.04722 0.05053 0.05211 0.05348 0.05543 Eigenvalues --- 0.05558 0.05899 0.06117 0.06892 0.07418 Eigenvalues --- 0.07722 0.08600 0.09001 0.09167 0.11618 Eigenvalues --- 0.13009 0.13335 0.14067 0.14464 0.14744 Eigenvalues --- 0.14872 0.15410 0.15746 0.15824 0.15874 Eigenvalues --- 0.15948 0.15974 0.16112 0.16591 0.17143 Eigenvalues --- 0.17436 0.17889 0.18953 0.19692 0.20462 Eigenvalues --- 0.21415 0.21711 0.22136 0.22365 0.22874 Eigenvalues --- 0.23115 0.23623 0.23913 0.24267 0.24705 Eigenvalues --- 0.25061 0.25252 0.25965 0.27443 0.27843 Eigenvalues --- 0.27898 0.28954 0.29205 0.30673 0.31410 Eigenvalues --- 0.31776 0.33111 0.33324 0.33853 0.34427 Eigenvalues --- 0.34490 0.34617 0.34768 0.34932 0.35279 Eigenvalues --- 0.35377 0.35450 0.35536 0.35642 0.35661 Eigenvalues --- 0.35678 0.35776 0.35997 0.36239 0.37083 Eigenvalues --- 0.37890 0.38288 0.39481 0.39992 0.41721 Eigenvalues --- 0.42639 0.43139 0.43599 0.43719 0.45499 Eigenvalues --- 0.45831 0.46300 0.47455 0.47667 0.47835 Eigenvalues --- 0.48438 0.49264 0.49658 0.50204 0.50801 Eigenvalues --- 0.51649 0.53356 0.54912 0.55367 0.60430 Eigenvalues --- 0.63477 0.65355 1.26994 Eigenvalue 1 is 5.92D-05 Eigenvector: D73 D70 D108 D107 D62 1 -0.18270 -0.18129 -0.17470 -0.16925 0.16817 D12 D113 D74 D56 D43 1 0.16583 -0.16534 -0.16168 0.14806 -0.14672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 104 103 102 101 100 RFO step: Lambda=-1.64233386D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.35351 0.01661 0.25466 0.00538 0.36983 Iteration 1 RMS(Cart)= 0.00001104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 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0.00000 0.01591 D89 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00403 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13509 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10964 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02718 0.00000 0.00000 0.00000 0.00000 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13856 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02217 0.00000 0.00000 0.00000 0.00000 -0.02217 D106 3.10870 0.00000 0.00000 0.00000 0.00000 3.10870 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.312492D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927618 6.677157 2 9 0 -2.007187 10.812284 2.835668 3 9 0 2.411857 9.469695 -0.000258 4 8 0 1.072977 8.393450 4.471022 5 7 0 1.117295 11.169550 5.084523 6 7 0 2.151589 10.906385 5.915089 7 7 0 2.699990 12.550443 4.462621 8 7 0 -0.511363 7.358191 6.486195 9 7 0 3.789790 4.282029 11.978686 10 6 0 3.071518 11.759003 5.503614 11 6 0 1.464426 12.145016 4.227311 12 6 0 -0.104904 10.396108 5.145250 13 6 0 -0.064512 9.169012 4.193338 14 6 0 -1.365196 8.319387 4.372092 15 6 0 -1.373707 7.104177 3.433475 16 6 0 -1.499357 7.859261 5.800294 17 6 0 -2.209257 7.235644 8.040483 18 6 0 -0.890930 7.007124 7.765298 19 6 0 2.997872 4.744378 11.268502 20 6 0 0.109710 6.429045 8.681389 21 6 0 -0.108380 6.398538 10.064209 22 6 0 0.832840 5.843721 10.916368 23 6 0 2.017542 5.316293 10.389660 24 6 0 2.251320 5.349044 9.010579 25 6 0 1.300642 5.902687 8.167358 26 6 0 0.062353 9.652420 2.751270 27 6 0 1.187876 9.325575 1.997015 28 6 0 1.313105 9.799848 0.701459 29 6 0 0.352731 10.600416 0.105757 30 6 0 -0.775807 10.932651 0.846850 31 6 0 -0.899422 10.457762 2.141265 32 1 0 4.042497 11.816279 5.974913 33 1 0 0.795183 12.524372 3.468605 34 1 0 0.904882 7.946718 5.320345 35 1 0 -2.219824 8.956947 4.135779 36 1 0 -2.757769 7.022014 8.945700 37 1 0 -1.011564 6.825665 10.485805 38 1 0 0.658255 5.825575 11.985923 39 1 0 3.170058 4.940569 8.605506 40 1 0 1.475476 5.924366 7.098207 41 1 0 1.961237 8.705603 2.430005 42 1 0 0.485209 10.953994 -0.909462 43 1 0 -1.559176 11.555906 0.432586 44 1 0 -0.946177 11.045190 4.900583 45 1 0 -0.210397 10.061384 6.177538 46 1 0 -0.494480 6.482334 3.614590 47 1 0 -2.270269 6.502752 3.599893 48 1 0 -1.365011 7.426584 2.389901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904077 0.000000 3 F 8.727962 5.419683 0.000000 4 O 4.649239 4.244119 4.789911 0.000000 5 N 5.471778 3.866184 5.515468 2.843428 0.000000 6 N 5.993298 5.175627 6.092876 3.092504 1.352354 7 N 7.660530 5.275006 5.430591 4.464060 2.190559 8 N 2.553187 5.243528 7.421437 2.764563 4.375348 9 N 9.348876 12.642941 13.126526 8.980528 10.104933 10 C 7.268695 5.814418 5.997390 4.048131 2.083765 11 C 6.607268 3.970509 5.091885 3.779798 1.344189 12 C 4.096429 3.020935 5.802463 2.419220 1.447643 13 C 4.035579 2.884024 4.879453 1.404452 2.488580 14 C 2.848902 2.997880 5.891246 2.441303 3.846265 15 C 3.717705 3.809032 5.631758 2.953809 5.045623 16 C 1.733277 4.215121 7.178962 2.944354 4.279861 17 C 1.718019 6.318488 9.539349 4.985441 5.939635 18 C 2.539618 6.326652 8.790706 4.078122 5.342782 19 C 8.191634 11.531816 12.233437 7.951520 9.113781 20 C 3.986086 7.607003 9.482427 4.744887 6.035318 21 C 4.704327 8.679771 10.820217 6.054669 7.004435 22 C 6.078639 9.902024 11.610930 6.935507 7.902897 23 C 6.760641 10.171880 11.196277 6.737312 7.950820 24 C 6.292520 9.279623 9.909628 5.591465 7.111837 25 C 4.975498 7.966981 8.981553 4.463029 6.105517 26 C 5.265181 2.373900 3.622770 2.358795 2.976349 27 C 6.429381 3.622440 2.346912 2.646275 3.596933 28 C 7.599733 4.074827 1.344865 4.030537 4.596268 29 C 7.843495 3.614763 2.351546 4.944188 5.069179 30 C 6.923743 2.342259 3.608190 4.795849 4.647346 31 C 5.599876 1.354631 4.065336 3.685039 3.638208 32 H 8.069182 6.889234 6.623300 4.774463 3.125357 33 H 6.765690 3.344418 4.896703 4.259875 2.133188 34 H 4.127232 4.781761 5.735787 0.974256 3.238422 35 H 2.848820 2.275473 6.230744 3.357448 4.114863 36 H 2.453914 7.229247 10.618207 6.047990 6.864901 37 H 4.432359 8.683835 11.343201 6.555980 7.250878 38 H 6.777356 10.756348 12.650030 7.952340 8.740601 39 H 7.114992 9.724810 9.754334 5.780493 7.443881 40 H 4.914949 7.361380 7.989641 3.627737 5.629847 41 H 6.571688 4.511215 2.587097 2.247710 3.718836 42 H 8.877669 4.500901 2.596492 5.987610 6.031074 43 H 7.363064 2.555091 4.506521 5.765268 5.380825 44 H 4.130927 2.333209 6.146285 3.360540 2.075384 45 H 3.541882 3.867868 6.737319 2.709474 2.045845 46 H 4.208359 4.652254 5.517087 2.615867 5.169963 47 H 3.467276 4.384668 6.609549 3.938387 5.954722 48 H 4.613203 3.474774 4.914458 3.348086 5.237617 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472936 6.431727 0.000000 9 N 9.128692 11.227002 7.624314 0.000000 10 C 1.320052 1.359440 5.759309 9.917037 0.000000 11 C 2.203405 1.321499 5.649777 11.283515 2.088229 12 C 2.438196 3.602023 3.345487 9.962252 3.474991 13 C 3.300606 4.375964 2.955662 9.967442 4.273121 14 C 4.630462 5.868199 2.474340 10.036654 5.726756 15 C 5.748297 6.878660 3.182335 10.375300 6.761132 16 C 4.756843 6.436697 1.302944 8.885055 6.015721 17 C 6.083471 8.071486 2.305141 7.760274 7.401558 18 C 5.280572 7.384495 1.379647 6.862064 6.587606 19 C 8.206434 10.360666 6.482069 1.159855 9.079885 20 C 5.645199 7.872678 2.463315 5.387470 6.875973 21 C 6.530187 8.781267 3.726328 4.831207 7.723041 22 C 7.237572 9.493008 4.871030 3.508698 8.324670 23 C 7.161626 9.377017 5.079542 2.595298 8.154313 24 C 6.362079 8.529090 4.247542 3.509283 7.352490 25 C 5.552821 7.737952 2.868477 4.832041 6.672928 26 C 3.993380 4.276024 4.420667 11.308408 4.590006 27 C 4.333475 4.331913 5.187557 11.482207 4.665395 28 C 5.395315 4.861642 6.538619 12.796725 5.476404 29 C 6.089158 5.319257 7.208929 13.881709 6.153941 30 C 5.852981 5.269935 6.681983 13.747481 6.096739 31 C 4.873569 4.766946 5.351293 12.526103 5.363486 32 H 2.099290 2.151359 6.393246 9.637120 1.080834 33 H 3.231564 2.148729 6.123915 12.219877 3.147817 34 H 3.266134 5.015215 1.926478 8.129339 4.388783 35 H 5.106419 6.101197 3.316522 10.930761 6.141726 36 H 6.955195 8.969317 3.347913 7.718617 8.262421 37 H 6.895598 9.100959 4.065792 5.634872 8.113668 38 H 8.056035 10.295270 5.827858 3.491289 9.113162 39 H 6.623186 8.677249 4.887662 3.492290 7.491494 40 H 5.165018 7.235374 2.525459 5.645565 6.255642 41 H 4.126195 4.411358 4.937808 10.681242 4.472477 42 H 7.025211 6.026042 8.283640 14.884211 6.961651 43 H 6.652029 5.947334 7.440759 14.657188 6.870218 44 H 3.262613 3.968895 4.036977 10.875168 4.124930 45 H 2.522278 4.196034 2.737353 9.113494 3.755935 46 H 5.645017 6.909829 3.002253 9.651654 6.642890 47 H 6.656196 7.875426 3.486583 10.576394 7.732206 48 H 6.074739 6.861073 4.184856 11.331594 6.938865 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345953 1.553554 0.000000 14 C 4.760584 2.549290 1.563840 0.000000 15 C 5.839112 3.921332 2.560260 1.535516 0.000000 16 C 5.442975 2.968026 2.521217 1.506478 2.487523 17 C 7.220676 4.774852 4.810235 3.917146 4.684010 18 C 6.668057 4.355193 4.256245 3.668898 4.359723 19 C 10.329534 8.891766 8.888955 8.909406 9.277230 20 C 7.372001 5.318640 5.261214 4.931408 5.495173 21 C 8.340570 6.338513 6.491885 6.137544 6.787165 22 C 9.211335 7.410087 7.553934 7.334018 7.902612 23 C 9.214767 7.603495 7.587674 7.528121 7.942645 24 C 8.347700 6.779781 6.569707 6.589211 6.879346 25 C 7.383594 5.594598 5.322157 5.229835 5.568246 26 C 3.218312 2.512406 1.526217 2.538098 3.003534 27 C 3.605543 3.567731 2.533145 3.629268 3.682355 28 C 4.237256 4.702505 3.806443 4.778976 4.685031 29 C 4.539698 5.064351 4.351015 5.133807 5.126205 30 C 4.232728 4.383403 3.849071 4.427624 4.658898 31 C 3.575778 3.107890 2.562997 3.125089 3.625091 32 H 3.131873 4.461632 5.200919 6.636297 7.615647 33 H 1.080478 2.854961 3.538751 4.813048 5.838137 34 H 4.374188 2.655153 1.924545 2.488237 3.076056 35 H 4.872973 2.750110 2.166485 1.092115 2.154507 36 H 8.144647 5.732855 5.869256 4.953819 5.683925 37 H 8.578740 6.487806 6.781100 6.303471 7.067112 38 H 10.038989 8.262385 8.510308 8.263406 8.883021 39 H 8.601269 7.243043 6.914434 7.064470 7.216433 40 H 6.851178 5.129144 4.619259 4.608389 4.789578 41 H 3.912376 3.807795 2.725391 3.871179 3.833194 42 H 5.363192 6.108928 5.433868 6.185464 6.094076 43 H 4.887653 5.066481 4.698355 5.102194 5.371929 44 H 2.733847 1.090371 2.190336 2.808003 4.226911 45 H 3.309069 1.090316 2.180518 2.761839 4.198601 46 H 6.023181 4.220464 2.781737 2.169497 1.092031 47 H 6.795346 4.715416 3.510909 2.171545 1.092350 48 H 5.800464 4.242392 2.824843 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734912 6.613675 5.702213 0.000000 20 C 3.596571 2.537512 1.474679 4.227616 0.000000 21 C 4.716937 3.034781 2.503548 3.719592 1.400245 22 C 5.972918 4.411634 3.775464 2.453552 2.420878 23 C 6.316450 5.202727 4.266777 1.435443 2.792173 24 C 5.538475 4.939342 3.764796 2.453808 2.421005 25 C 4.155859 3.756628 2.486849 3.720130 1.399856 26 C 3.866640 6.243140 5.748636 10.259112 6.749719 27 C 4.882236 7.240983 6.555131 10.498758 7.364318 28 C 6.137910 8.534838 7.909166 11.834637 8.745842 29 C 6.585735 8.991404 8.551433 12.880094 9.539437 30 C 5.874169 8.214073 7.955372 12.694338 9.080011 31 C 4.527762 6.848247 6.598236 11.451555 7.747395 32 H 6.811801 8.020799 7.118437 8.895230 7.198203 33 H 5.697803 7.609164 7.193370 11.234703 8.049597 34 H 2.453235 4.195550 3.175779 7.072210 3.772565 35 H 2.120047 4.267284 4.329109 9.790088 5.699087 36 H 3.489722 1.079778 2.208768 6.611387 2.940052 37 H 4.822891 2.753570 2.729219 4.584751 2.161129 38 H 6.859532 5.077146 4.648624 2.675347 3.403678 39 H 6.179920 5.875683 4.633382 2.675759 3.403976 40 H 3.778627 4.023007 2.686494 4.593628 2.150926 41 H 4.904167 7.143617 6.283713 9.740891 6.905843 42 H 7.650928 10.059214 9.629279 13.898763 10.611342 43 H 6.517749 8.773104 8.654862 13.586047 9.854574 44 H 3.356432 5.095781 4.951325 9.788061 6.059553 45 H 2.579357 3.930752 3.508933 8.030035 4.423305 46 H 2.771823 4.805878 4.202494 8.590656 5.102973 47 H 2.697440 4.501077 4.416737 9.468514 5.611714 48 H 3.440355 5.716493 5.412541 10.249807 6.538556 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414384 2.789152 2.407577 1.386122 0.000000 26 C 8.005996 9.042602 8.998320 7.905035 6.702825 27 C 8.679138 9.581451 9.338050 8.132269 7.057054 28 C 10.062337 10.964760 10.698586 9.472665 8.421857 29 C 10.818464 11.820573 11.681276 10.510823 9.378518 30 C 10.293850 11.396496 11.419785 10.343435 9.121514 31 C 8.937342 10.064419 10.147876 9.122152 7.867832 32 H 7.956384 8.389953 8.114201 7.365373 6.877147 33 H 9.046782 10.005083 10.067351 9.182546 8.135139 34 H 5.091935 5.978566 5.818513 4.709420 3.527062 35 H 6.793375 8.061471 8.385741 7.534705 6.162452 36 H 2.942626 4.261969 5.272390 5.281478 4.281285 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395674 3.872704 3.390760 2.142451 1.083569 41 H 8.239353 9.026738 8.651399 7.392875 6.419497 42 H 11.896469 12.887435 12.720137 11.530041 10.419659 43 H 11.021407 12.176225 12.282874 11.252866 9.998206 44 H 6.996879 8.149223 8.469584 7.717651 6.493485 45 H 5.341635 6.429116 6.724698 6.024312 4.851534 46 H 6.461708 7.448863 7.319254 6.159583 4.928098 47 H 6.817038 7.974610 8.117508 7.145022 5.828655 48 H 7.844170 8.946320 8.938184 7.824795 6.542704 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384308 32 H 5.560189 5.493281 6.270957 7.038444 7.091818 33 H 3.049544 3.542893 3.917701 3.899503 3.446039 34 H 3.196783 3.609135 4.993481 5.876982 5.634951 35 H 2.758420 4.040126 4.998662 5.055700 4.099469 36 H 7.296786 8.316172 9.604993 10.031189 9.209376 37 H 8.304630 9.118478 10.487291 11.129036 10.480094 38 H 10.013923 10.597584 11.981770 12.807450 12.337654 39 H 8.132125 8.174930 9.462285 10.593249 10.567481 40 H 5.898403 6.137841 7.480917 8.486480 8.320496 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908179 3.404864 2.147681 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752542 3.992739 4.928274 4.987519 4.058872 45 H 3.461352 4.469156 5.690071 6.121617 5.430933 46 H 3.332392 3.678437 4.770702 5.476155 5.248319 47 H 4.010199 4.743028 5.666774 5.989988 5.425556 48 H 2.668765 3.205895 3.956706 4.270966 3.875651 31 32 33 34 35 31 C 0.000000 32 H 6.400389 0.000000 33 H 2.984023 4.162694 0.000000 34 H 4.434795 5.024599 4.939220 0.000000 35 H 2.823826 7.125648 4.718253 3.491067 0.000000 36 H 7.845900 8.834827 8.538031 5.235770 5.212359 37 H 9.101431 8.414150 9.218497 5.622410 6.806254 38 H 10.990942 9.136403 10.836851 6.999286 8.928247 39 H 9.422659 7.413270 9.462656 4.996022 8.072211 40 H 7.124822 6.524264 7.562863 2.752504 5.623857 41 H 3.367017 5.155029 4.125697 3.169521 4.522623 42 H 3.386795 7.796951 4.661506 6.930392 6.062990 43 H 2.135598 7.884410 3.962113 6.556524 4.572163 44 H 2.821541 5.160972 2.696456 3.633614 2.562784 45 H 4.113803 4.605195 3.796817 2.539772 3.070238 46 H 4.258955 7.389605 6.179869 2.648063 3.061398 47 H 4.432710 8.586344 6.758264 3.889290 2.512526 48 H 3.076789 7.833446 5.640699 3.743055 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.726907 2.457403 0.000000 39 H 6.291843 4.957326 4.303442 0.000000 40 H 4.747465 4.298084 4.956549 2.472128 0.000000 41 H 8.219353 8.790201 10.065182 7.333045 5.455580 42 H 11.095115 12.212106 13.878818 11.571703 9.507920 43 H 9.719357 11.123950 13.085613 11.529309 9.238715 44 H 5.985881 7.000241 8.945425 8.242345 6.075919 45 H 4.836279 5.447285 7.241131 6.598883 4.561219 46 H 5.816739 6.899191 8.475809 6.380840 4.040748 47 H 5.393045 7.007452 8.908441 7.556040 5.157842 48 H 6.714309 8.125866 9.936825 8.085844 5.700279 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475543 5.984464 4.538678 0.000000 45 H 4.538518 7.176781 6.087468 1.771965 0.000000 46 H 3.518056 6.436038 6.082751 4.762086 4.411237 47 H 4.911907 6.909450 6.005984 4.907011 4.852957 48 H 3.563906 5.172207 4.573847 4.424167 4.756207 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319167 0.0729739 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4791342124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4366780750 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000003 0.000000 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 3666 3576. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3666 3576. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000002110 0.000001282 2 9 0.000000360 0.000001827 0.000001246 3 9 -0.000001580 -0.000000560 -0.000000657 4 8 -0.000000376 -0.000000426 -0.000000630 5 7 0.000001418 -0.000000399 -0.000000197 6 7 0.000001767 -0.000001185 -0.000000214 7 7 0.000001949 -0.000001615 -0.000000640 8 7 -0.000000260 0.000000257 -0.000000157 9 7 0.000000009 -0.000003175 -0.000001852 10 6 0.000001974 -0.000001639 -0.000000635 11 6 0.000001917 -0.000000182 0.000000177 12 6 0.000001008 0.000000527 0.000000384 13 6 -0.000000051 0.000000301 0.000000442 14 6 -0.000000523 0.000001238 0.000000604 15 6 -0.000001814 0.000001328 0.000000460 16 6 -0.000000402 0.000001123 0.000000602 17 6 0.000000047 0.000001173 0.000000775 18 6 -0.000000079 0.000000422 0.000000361 19 6 -0.000000327 -0.000002307 -0.000002005 20 6 -0.000000068 -0.000000312 -0.000000172 21 6 0.000000428 -0.000000444 0.000000121 22 6 0.000000590 -0.000001092 -0.000000613 23 6 -0.000000092 -0.000001783 -0.000000907 24 6 -0.000000617 -0.000001728 -0.000001154 25 6 -0.000000240 -0.000001052 -0.000000779 26 6 -0.000000293 0.000000589 0.000000348 27 6 -0.000000873 -0.000000075 -0.000000229 28 6 -0.000001008 0.000000139 -0.000000262 29 6 -0.000000935 0.000000803 0.000000383 30 6 -0.000000249 0.000001356 0.000000752 31 6 -0.000000017 0.000001208 0.000000689 32 1 0.000002322 -0.000002422 -0.000000948 33 1 0.000001852 -0.000000117 0.000000556 34 1 -0.000000502 -0.000000258 -0.000000261 35 1 -0.000000218 0.000001785 0.000001115 36 1 0.000000399 0.000001432 0.000001086 37 1 0.000000915 0.000000112 0.000000271 38 1 0.000000827 -0.000001195 -0.000000555 39 1 -0.000001023 -0.000002156 -0.000001648 40 1 -0.000000975 -0.000000958 -0.000000818 41 1 -0.000001086 -0.000000632 -0.000000578 42 1 -0.000000985 0.000000796 0.000000295 43 1 -0.000000076 0.000001906 0.000001184 44 1 0.000001433 0.000000866 0.000000936 45 1 0.000001136 0.000000214 0.000000517 46 1 -0.000001959 0.000000772 0.000000062 47 1 -0.000001978 0.000001909 0.000000720 48 1 -0.000001889 0.000001518 0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003175 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000327 RMS 0.000000084 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 DE= -3.77D-11 DEPred=-2.31D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 4.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 1 Eigenvalues --- 0.00000 0.00080 0.00157 0.00309 0.00349 Eigenvalues --- 0.00479 0.00655 0.00833 0.01065 0.01278 Eigenvalues --- 0.01508 0.01636 0.01729 0.01811 0.01850 Eigenvalues --- 0.01912 0.02014 0.02072 0.02077 0.02146 Eigenvalues --- 0.02169 0.02176 0.02194 0.02228 0.02254 Eigenvalues --- 0.02269 0.02333 0.02344 0.02512 0.02640 Eigenvalues --- 0.02786 0.02899 0.03094 0.03660 0.04136 Eigenvalues --- 0.04366 0.04576 0.04876 0.05047 0.05375 Eigenvalues --- 0.05527 0.05627 0.05961 0.06624 0.07129 Eigenvalues --- 0.07717 0.08164 0.08665 0.09160 0.11399 Eigenvalues --- 0.11745 0.13128 0.13525 0.14046 0.14704 Eigenvalues --- 0.14807 0.15083 0.15592 0.15721 0.15860 Eigenvalues --- 0.15876 0.15929 0.16017 0.16137 0.16255 Eigenvalues --- 0.17126 0.18240 0.18699 0.19278 0.19805 Eigenvalues --- 0.20107 0.20919 0.21686 0.22141 0.22361 Eigenvalues --- 0.22734 0.23025 0.23780 0.23880 0.24761 Eigenvalues --- 0.24985 0.25341 0.25836 0.26249 0.27216 Eigenvalues --- 0.27589 0.28222 0.29333 0.29753 0.30486 Eigenvalues --- 0.31501 0.31754 0.33035 0.33405 0.33940 Eigenvalues --- 0.34214 0.34481 0.34565 0.34632 0.34793 Eigenvalues --- 0.35149 0.35251 0.35482 0.35511 0.35559 Eigenvalues --- 0.35640 0.35657 0.35816 0.35935 0.36282 Eigenvalues --- 0.37019 0.37881 0.38541 0.39078 0.39926 Eigenvalues --- 0.40711 0.42203 0.42618 0.43884 0.44991 Eigenvalues --- 0.45517 0.45817 0.47281 0.47527 0.47539 Eigenvalues --- 0.48496 0.48807 0.49172 0.49316 0.51371 Eigenvalues --- 0.52102 0.53418 0.54580 0.57230 0.59131 Eigenvalues --- 0.62663 0.64355 1.25553 Eigenvalue 1 is 1.50D-07 Eigenvector: D8 D13 D73 D20 D15 1 0.25267 0.23992 -0.23567 -0.22184 0.21739 D74 D10 D14 D19 D2 1 -0.21499 -0.21186 0.19825 -0.18185 -0.18067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 105 104 103 102 101 RFO step: Lambda=-3.87992991D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.59029 0.30120 0.01144 0.07640 0.02067 Iteration 1 RMS(Cart)= 0.00009105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 -0.00002 -0.00001 3.27540 R2 3.24659 0.00000 0.00000 0.00001 0.00001 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54142 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 -0.00003 -0.00003 1.84104 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00004 0.00004 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56898 R12 2.49727 0.00000 0.00000 -0.00002 -0.00002 2.49726 R13 2.46221 0.00000 0.00000 0.00002 0.00002 2.46222 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00002 0.00002 2.93582 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00002 0.00002 2.95524 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 -0.00001 -0.00001 2.84682 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00003 0.00003 2.78677 R32 2.71259 0.00000 0.00000 0.00001 0.00001 2.71260 R33 2.64608 0.00000 0.00000 0.00002 0.00002 2.64610 R34 2.64535 0.00000 0.00000 0.00002 0.00002 2.64536 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04764 R43 2.63380 0.00000 0.00000 0.00001 0.00001 2.63381 R44 2.63594 0.00000 0.00000 -0.00001 -0.00001 2.63593 R45 2.61786 0.00000 0.00000 0.00001 0.00001 2.61787 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00001 0.00001 2.61718 R48 2.62747 0.00000 0.00000 -0.00001 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56331 A2 1.86067 0.00000 0.00000 0.00001 0.00001 1.86068 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11294 0.00000 0.00000 -0.00001 -0.00001 2.11293 A5 2.25557 0.00000 0.00000 -0.00001 -0.00001 2.25556 A6 1.78836 0.00000 0.00000 -0.00002 -0.00002 1.78835 A7 1.78571 0.00000 0.00000 -0.00001 -0.00001 1.78570 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00895 0.00000 0.00000 0.00002 0.00002 2.00896 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15145 0.00000 0.00000 -0.00002 -0.00002 2.15143 A12 1.92894 0.00000 0.00000 0.00001 0.00001 1.92894 A13 2.14437 0.00000 0.00000 -0.00002 -0.00002 2.14435 A14 2.20985 0.00000 0.00000 0.00002 0.00002 2.20987 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95448 A16 1.90068 0.00000 0.00000 -0.00001 -0.00001 1.90067 A17 1.86025 0.00000 0.00000 0.00001 0.00001 1.86026 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 -0.00001 -0.00001 1.91786 A20 1.89710 0.00000 0.00000 0.00002 0.00002 1.89712 A21 1.91355 0.00000 0.00000 0.00003 0.00003 1.91358 A22 1.92945 0.00000 0.00000 -0.00002 -0.00002 1.92943 A23 1.86962 0.00000 0.00000 0.00001 0.00001 1.86963 A24 1.91502 0.00000 0.00000 -0.00001 -0.00002 1.91500 A25 1.90809 0.00000 0.00000 -0.00001 -0.00001 1.90808 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94411 0.00000 0.00000 -0.00003 -0.00003 1.94408 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00004 0.00004 1.88494 A30 1.91484 0.00000 0.00000 -0.00001 -0.00001 1.91483 A31 1.90223 0.00000 0.00000 -0.00001 -0.00001 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00001 0.00001 1.92285 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00002 0.00002 1.92878 A36 1.89867 0.00000 0.00000 -0.00001 -0.00002 1.89866 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 -0.00002 -0.00002 1.89082 A39 1.98477 0.00000 0.00000 0.00001 0.00001 1.98478 A40 2.14636 0.00000 0.00000 -0.00002 -0.00002 2.14634 A41 2.15196 0.00000 0.00000 0.00001 0.00001 2.15197 A42 1.92595 0.00000 0.00000 0.00001 0.00001 1.92596 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10974 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 0.00000 -0.00001 -0.00001 1.99294 A46 2.08175 0.00000 0.00000 0.00002 0.00002 2.08177 A47 2.20844 0.00000 0.00000 -0.00001 -0.00001 2.20843 A48 2.11337 0.00000 0.00000 -0.00001 -0.00001 2.11335 A49 2.09043 0.00000 0.00000 0.00001 0.00001 2.09044 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 -0.00001 -0.00001 2.08794 A55 2.09923 0.00000 0.00000 -0.00001 -0.00001 2.09922 A56 2.09597 0.00000 0.00000 0.00001 0.00001 2.09598 A57 2.09185 0.00000 0.00000 -0.00001 -0.00001 2.09184 A58 2.09287 0.00000 0.00000 -0.00001 -0.00001 2.09286 A59 2.09846 0.00000 0.00000 0.00002 0.00002 2.09848 A60 2.08790 0.00000 0.00000 -0.00001 -0.00001 2.08788 A61 2.09570 0.00000 0.00000 0.00002 0.00002 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00001 0.00001 2.08526 A65 2.09159 0.00000 0.00000 -0.00001 -0.00001 2.09158 A66 2.09923 0.00000 0.00000 0.00001 0.00001 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 -0.00001 -0.00001 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00001 0.00001 2.08884 A71 2.10131 0.00000 0.00000 -0.00002 -0.00002 2.10129 A72 2.06892 0.00000 0.00000 -0.00001 -0.00001 2.06891 A73 2.07603 0.00000 0.00000 0.00001 0.00001 2.07604 A74 2.13823 0.00000 0.00000 -0.00001 -0.00001 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00001 0.00001 2.10254 A77 2.11864 0.00000 0.00000 -0.00001 -0.00001 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 -0.00002 -0.00002 2.11827 A80 2.08327 0.00000 0.00000 0.00001 0.00001 2.08328 A81 2.08378 0.00000 0.00000 -0.00001 -0.00001 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00001 0.00001 2.14769 A84 3.14149 0.00000 0.00000 -0.00009 -0.00009 3.14140 A85 3.14191 0.00000 0.00000 0.00002 0.00002 3.14193 D1 0.00025 0.00000 0.00000 -0.00001 -0.00001 0.00024 D2 3.12763 0.00000 0.00000 -0.00010 -0.00010 3.12752 D3 0.00807 0.00000 0.00000 0.00001 0.00001 0.00808 D4 -3.11308 0.00000 0.00000 -0.00005 -0.00005 -3.11312 D5 1.26405 0.00000 0.00000 0.00005 0.00005 1.26410 D6 -0.84942 0.00000 0.00000 0.00006 0.00006 -0.84936 D7 -2.95043 0.00000 0.00000 0.00006 0.00006 -2.95037 D8 0.00509 0.00000 0.00000 0.00014 0.00015 0.00524 D9 3.08665 0.00000 0.00000 -0.00002 -0.00003 3.08662 D10 -0.00611 0.00000 0.00000 -0.00012 -0.00012 -0.00622 D11 -3.14019 0.00000 0.00000 -0.00005 -0.00005 -3.14025 D12 -3.08129 0.00000 0.00000 0.00007 0.00007 -3.08122 D13 0.06780 0.00000 0.00001 0.00013 0.00014 0.06794 D14 -1.58285 0.00000 0.00000 0.00011 0.00011 -1.58274 D15 2.55871 0.00000 0.00000 0.00012 0.00012 2.55883 D16 0.51499 0.00000 0.00000 0.00010 0.00010 0.51509 D17 1.48570 0.00000 0.00000 -0.00009 -0.00010 1.48561 D18 -0.65593 0.00000 0.00000 -0.00008 -0.00009 -0.65602 D19 -2.69965 0.00000 0.00000 -0.00011 -0.00011 -2.69976 D20 -0.00262 0.00000 0.00000 -0.00013 -0.00013 -0.00275 D21 3.13200 0.00000 0.00000 -0.00002 -0.00002 3.13197 D22 -0.00087 0.00000 0.00000 0.00006 0.00006 -0.00080 D23 -3.13535 0.00000 0.00000 -0.00005 -0.00004 -3.13540 D24 0.00414 0.00000 0.00000 0.00004 0.00004 0.00417 D25 3.13788 0.00000 0.00000 -0.00003 -0.00003 3.13784 D26 -0.00852 0.00000 0.00000 0.00001 0.00001 -0.00851 D27 -3.13584 0.00000 0.00000 0.00010 0.00010 -3.13574 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13631 0.00000 0.00000 0.00007 0.00007 -3.13624 D30 0.95245 0.00000 0.00000 0.00000 0.00000 0.95245 D31 3.07460 0.00000 0.00000 -0.00002 -0.00002 3.07458 D32 -1.09228 0.00000 0.00000 -0.00003 -0.00003 -1.09231 D33 3.07659 0.00000 0.00000 -0.00002 -0.00002 3.07657 D34 -1.08445 0.00000 0.00000 -0.00003 -0.00003 -1.08448 D35 1.03186 0.00000 0.00000 -0.00004 -0.00004 1.03182 D36 -1.11144 0.00000 0.00000 -0.00001 -0.00001 -1.11145 D37 1.01071 0.00000 0.00000 -0.00002 -0.00002 1.01069 D38 3.12702 0.00000 0.00000 -0.00003 -0.00003 3.12699 D39 -1.04222 0.00000 0.00000 -0.00003 -0.00003 -1.04224 D40 1.08957 0.00000 0.00000 -0.00006 -0.00006 1.08952 D41 -3.13049 0.00000 0.00000 -0.00003 -0.00003 -3.13052 D42 3.12837 0.00000 0.00000 -0.00004 -0.00004 3.12833 D43 -1.02303 0.00000 0.00000 -0.00007 -0.00007 -1.02310 D44 1.04010 0.00000 0.00000 -0.00004 -0.00004 1.04005 D45 1.02381 0.00000 0.00000 -0.00002 -0.00002 1.02378 D46 -3.12759 0.00000 0.00000 -0.00005 -0.00005 -3.12764 D47 -1.06447 0.00000 0.00000 -0.00002 -0.00002 -1.06449 D48 -0.02884 0.00000 0.00000 -0.00003 -0.00003 -0.02888 D49 -3.13852 0.00000 0.00000 -0.00004 -0.00004 -3.13856 D50 2.04340 0.00000 0.00000 0.00001 0.00001 2.04341 D51 -1.06627 0.00000 0.00000 0.00000 -0.00001 -1.06627 D52 -2.13108 0.00000 0.00000 -0.00002 -0.00002 -2.13109 D53 1.04243 0.00000 0.00000 -0.00003 -0.00003 1.04241 D54 1.00701 0.00000 0.00000 0.00000 0.00000 1.00701 D55 3.10349 0.00000 0.00000 -0.00001 -0.00001 3.10348 D56 -1.08917 0.00000 0.00000 -0.00002 -0.00002 -1.08919 D57 -1.13158 0.00000 0.00000 0.00002 0.00002 -1.13156 D58 0.96490 0.00000 0.00000 0.00001 0.00001 0.96491 D59 3.05543 0.00000 0.00000 0.00000 0.00000 3.05543 D60 3.08497 0.00000 0.00000 0.00003 0.00003 3.08500 D61 -1.10173 0.00000 0.00000 0.00002 0.00002 -1.10172 D62 0.98879 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36967 0.00000 0.00000 0.00006 0.00006 2.36973 D64 -0.78749 0.00000 0.00000 -0.00005 -0.00005 -0.78754 D65 -1.76459 0.00000 0.00000 0.00002 0.00002 -1.76457 D66 1.36144 0.00000 0.00000 -0.00008 -0.00008 1.36135 D67 0.30964 0.00000 0.00000 0.00001 0.00001 0.30965 D68 -2.84752 0.00000 0.00000 -0.00010 -0.00010 -2.84762 D69 -0.01466 0.00000 0.00000 -0.00001 -0.00001 -0.01467 D70 3.13765 0.00000 0.00000 -0.00008 -0.00008 3.13757 D71 3.10443 0.00000 0.00000 0.00006 0.00005 3.10449 D72 -0.02645 0.00000 0.00000 -0.00002 -0.00002 -0.02646 D73 2.83198 0.00000 0.00000 -0.00013 -0.00013 2.83185 D74 -0.30741 0.00000 0.00000 -0.00012 -0.00011 -0.30752 D75 -0.32082 0.00000 0.00000 -0.00006 -0.00005 -0.32087 D76 2.82298 0.00000 0.00000 -0.00004 -0.00004 2.82294 D77 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D78 -0.02757 0.00000 0.00000 -0.00001 0.00000 -0.02758 D79 -0.01122 0.00000 0.00000 -0.00001 -0.00001 -0.01123 D80 3.11183 0.00000 0.00000 -0.00002 -0.00002 3.11181 D81 -3.13621 0.00000 0.00000 -0.00001 -0.00001 -3.13622 D82 -0.00112 0.00000 0.00000 -0.00002 -0.00002 -0.00113 D83 0.00755 0.00000 0.00000 0.00001 0.00001 0.00755 D84 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14055 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13920 0.00000 0.00000 0.00003 0.00003 3.13923 D87 -3.11601 0.00000 0.00000 0.00001 0.00001 -3.11601 D88 0.01591 0.00000 0.00000 0.00003 0.00003 0.01594 D89 3.13799 0.00000 0.00000 0.00004 0.00004 3.13803 D90 0.00041 0.00000 0.00000 0.00001 0.00001 0.00042 D91 0.00605 0.00000 0.00000 0.00002 0.00002 0.00607 D92 -3.13153 0.00000 0.00000 -0.00001 -0.00001 -3.13154 D93 3.14158 0.00000 0.00000 -0.00005 -0.00005 3.14153 D94 0.00315 0.00000 0.00000 -0.00003 -0.00003 0.00312 D95 -0.00403 0.00000 0.00000 -0.00002 -0.00002 -0.00404 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D98 -3.13509 0.00000 0.00000 0.00002 0.00002 -3.13507 D99 3.13841 0.00000 0.00000 -0.00001 -0.00001 3.13840 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10964 0.00000 0.00000 0.00002 0.00002 -3.10962 D102 0.02718 0.00000 0.00000 0.00002 0.00002 0.02720 D103 0.00175 0.00000 0.00000 0.00003 0.00003 0.00178 D104 3.13857 0.00000 0.00000 0.00003 0.00003 3.13859 D105 -0.02217 0.00000 0.00000 -0.00003 -0.00003 -0.02220 D106 3.10870 0.00000 0.00000 -0.00002 -0.00002 3.10868 D107 -3.13280 0.00000 0.00000 -0.00004 -0.00004 -3.13284 D108 -0.00193 0.00000 0.00000 -0.00003 -0.00003 -0.00196 D109 3.13918 0.00000 0.00000 -0.00002 -0.00002 3.13916 D110 -0.00042 0.00000 0.00000 -0.00002 -0.00002 -0.00044 D111 0.00240 0.00000 0.00000 -0.00002 -0.00001 0.00238 D112 -3.13721 0.00000 0.00000 -0.00002 -0.00002 -3.13722 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00061 0.00000 0.00000 0.00002 0.00002 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00002 0.00002 3.14023 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00068 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14118 D119 -3.14035 0.00000 0.00000 -0.00002 -0.00002 -3.14037 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00003 0.00003 3.13179 D122 0.00072 0.00000 0.00000 0.00002 0.00001 0.00073 D123 -0.00873 0.00000 0.00000 0.00001 0.00001 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 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 0.000091 0.000004 NO Predicted change in Energy=-4.424556D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992877 7.927624 6.677190 2 9 0 -2.007233 10.812216 2.835608 3 9 0 2.411895 9.469712 -0.000220 4 8 0 1.072964 8.393536 4.471087 5 7 0 1.117269 11.169698 5.084495 6 7 0 2.151580 10.906480 5.915023 7 7 0 2.700016 12.550468 4.462464 8 7 0 -0.511327 7.358209 6.486215 9 7 0 3.789649 4.281882 11.978835 10 6 0 3.071504 11.759094 5.503529 11 6 0 1.464452 12.145054 4.227179 12 6 0 -0.104947 10.396247 5.145227 13 6 0 -0.064514 9.169099 4.193364 14 6 0 -1.365200 8.319469 4.372148 15 6 0 -1.373682 7.104250 3.433538 16 6 0 -1.499324 7.859335 5.800344 17 6 0 -2.209243 7.235524 8.040464 18 6 0 -0.890908 7.007032 7.765285 19 6 0 2.997834 4.744263 11.268558 20 6 0 0.109739 6.428950 8.681392 21 6 0 -0.108359 6.398487 10.064221 22 6 0 0.832845 5.843679 10.916395 23 6 0 2.017539 5.316220 10.389697 24 6 0 2.251347 5.348936 9.010620 25 6 0 1.300678 5.902566 8.167379 26 6 0 0.062353 9.652453 2.751284 27 6 0 1.187890 9.325608 1.997038 28 6 0 1.313122 9.799855 0.701467 29 6 0 0.352726 10.600382 0.105738 30 6 0 -0.775823 10.932599 0.846815 31 6 0 -0.899435 10.457736 2.141237 32 1 0 4.042498 11.816362 5.974801 33 1 0 0.795203 12.524373 3.468463 34 1 0 0.904845 7.946802 5.320385 35 1 0 -2.219860 8.956991 4.135840 36 1 0 -2.757758 7.021858 8.945669 37 1 0 -1.011535 6.825647 10.485801 38 1 0 0.658241 5.825546 11.985950 39 1 0 3.170079 4.940432 8.605556 40 1 0 1.475521 5.924204 7.098231 41 1 0 1.961266 8.705657 2.430034 42 1 0 0.485181 10.953934 -0.909492 43 1 0 -1.559203 11.555810 0.432512 44 1 0 -0.946208 11.045319 4.900495 45 1 0 -0.210473 10.061556 6.177525 46 1 0 -0.494448 6.482417 3.614650 47 1 0 -2.270228 6.502804 3.599967 48 1 0 -1.365014 7.426633 2.389954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904092 0.000000 3 F 8.727966 5.419679 0.000000 4 O 4.649196 4.244104 4.789935 0.000000 5 N 5.471839 3.866238 5.515463 2.843468 0.000000 6 N 5.993323 5.175655 6.092796 3.092451 1.352353 7 N 7.660596 5.275071 5.430434 4.464018 2.190556 8 N 2.553192 5.243551 7.421422 2.764529 4.375453 9 N 9.348878 12.643089 13.126673 8.980665 10.105224 10 C 7.268724 5.814460 5.997299 4.048096 2.083749 11 C 6.607348 3.970582 5.091758 3.779767 1.344190 12 C 4.096480 3.020937 5.802464 2.419255 1.447663 13 C 4.035587 2.884006 4.879458 1.404452 2.488598 14 C 2.848876 2.997824 5.891274 2.441295 3.846284 15 C 3.717662 3.808926 5.631758 2.953785 5.045628 16 C 1.733269 4.215108 7.178962 2.944310 4.279896 17 C 1.718022 6.318549 9.539345 4.985411 5.939794 18 C 2.539629 6.326716 8.790698 4.078103 5.342958 19 C 8.191646 11.531930 12.233501 7.951599 9.114021 20 C 3.986109 7.607087 9.482433 4.744899 6.035518 21 C 4.704325 8.679837 10.820215 6.054658 7.004590 22 C 6.078638 9.902097 11.610943 6.935519 7.903065 23 C 6.760651 10.171972 11.196311 6.737361 7.951029 24 C 6.292568 9.279747 9.909682 5.591559 7.112093 25 C 4.975553 7.967102 8.981593 4.463111 6.105776 26 C 5.265187 2.373888 3.622778 2.358798 2.976366 27 C 6.429385 3.622431 2.346911 2.646297 3.596950 28 C 7.599746 4.074824 1.344864 4.030564 4.596278 29 C 7.843511 3.614757 2.351556 4.944207 5.069188 30 C 6.923762 2.342255 3.608192 4.795853 4.647359 31 C 5.599896 1.354630 4.065333 3.685035 3.638235 32 H 8.069209 6.889273 6.623179 4.774414 3.125345 33 H 6.765765 3.344493 4.896570 4.259838 2.133174 34 H 4.127169 4.781727 5.735790 0.974239 3.238492 35 H 2.848791 2.275450 6.230813 3.357464 4.114906 36 H 2.453913 7.229312 10.618203 6.047959 6.865062 37 H 4.432334 8.683871 11.343174 6.555928 7.250979 38 H 6.777338 10.756411 12.650040 7.952341 8.740752 39 H 7.115050 9.724953 9.754415 5.780627 7.444169 40 H 4.915032 7.361534 7.989708 3.627883 5.630158 41 H 6.571697 4.511215 2.587079 2.247755 3.718870 42 H 8.877679 4.500886 2.596520 5.987634 6.031084 43 H 7.363094 2.555099 4.506515 5.765273 5.380849 44 H 4.131043 2.333210 6.146251 3.360566 2.075395 45 H 3.541907 3.867847 6.737330 2.709508 2.045871 46 H 4.208315 4.652159 5.517069 2.615844 5.169979 47 H 3.467223 4.384569 6.609551 3.938356 5.954735 48 H 4.613169 3.474654 4.914483 3.348097 5.237635 6 7 8 9 10 6 N 0.000000 7 N 2.261284 0.000000 8 N 4.472982 6.431784 0.000000 9 N 9.128986 11.227317 7.624373 0.000000 10 C 1.320052 1.359446 5.759352 9.917359 0.000000 11 C 2.203412 1.321491 5.649852 11.283802 2.088217 12 C 2.438204 3.602034 3.345604 9.962507 3.474993 13 C 3.300557 4.375922 2.955695 9.967599 4.273080 14 C 4.630425 5.868176 2.474348 10.036746 5.726726 15 C 5.748234 6.878589 3.182293 10.375348 6.761073 16 C 4.756822 6.436701 1.302952 8.885109 6.015704 17 C 6.083601 8.071650 2.305137 7.760250 7.401689 18 C 5.280711 7.384649 1.379648 6.862074 6.587742 19 C 8.206669 10.360910 6.482109 1.159854 9.080135 20 C 5.645369 7.872856 2.463341 5.387465 6.876140 21 C 6.530327 8.781430 3.726335 4.831174 7.723182 22 C 7.237731 9.493186 4.871047 3.508657 8.324833 23 C 7.161821 9.377217 5.079572 2.595302 8.154514 24 C 6.362309 8.529308 4.247608 3.509313 7.352718 25 C 5.553045 7.738162 2.868549 4.832059 6.673144 26 C 3.993332 4.275967 4.420675 11.308557 4.589965 27 C 4.333412 4.331809 5.187553 11.482360 4.665333 28 C 5.395257 4.861527 6.538621 12.796884 5.476342 29 C 6.089118 5.319178 7.208936 13.881870 6.153902 30 C 5.852956 5.269902 6.681994 13.747634 6.096720 31 C 4.873553 4.766934 5.351311 12.526253 5.363478 32 H 2.099292 2.151356 6.393277 9.637465 1.080836 33 H 3.231562 2.148728 6.123977 12.220139 3.147808 34 H 3.266135 5.015218 1.926434 8.129495 4.388795 35 H 5.106417 6.101224 3.316542 10.930847 6.141733 36 H 6.955336 8.969501 3.347909 7.718556 8.262567 37 H 6.895688 9.101087 4.065774 5.634825 8.113762 38 H 8.056184 10.295448 5.827866 3.491228 9.113320 39 H 6.623446 8.677489 4.887741 3.492358 7.491758 40 H 5.165279 7.235608 2.525570 5.645592 6.255891 41 H 4.126135 4.411246 4.937808 10.681404 4.472413 42 H 7.025179 6.025970 8.283643 14.884380 6.961622 43 H 6.652027 5.947336 7.440780 14.657347 6.870225 44 H 3.262643 3.968916 4.037128 10.875446 4.124941 45 H 2.522320 4.196077 2.737497 9.113771 3.755965 46 H 5.644955 6.909749 3.002196 9.651706 6.642830 47 H 6.656143 7.875371 3.486528 10.576391 7.732156 48 H 6.074692 6.861009 4.184832 11.331666 6.938822 11 12 13 14 15 11 C 0.000000 12 C 2.522727 0.000000 13 C 3.345921 1.553567 0.000000 14 C 4.760572 2.549294 1.563848 0.000000 15 C 5.839056 3.921328 2.560246 1.535518 0.000000 16 C 5.442996 2.968062 2.521220 1.506472 2.487511 17 C 7.220849 4.775000 4.810276 3.917128 4.683926 18 C 6.668222 4.355367 4.256300 3.668900 4.359651 19 C 10.329762 8.891983 8.889068 8.909469 9.277243 20 C 7.372184 5.318834 5.261290 4.931439 5.495137 21 C 8.340732 6.338659 6.491931 6.137549 6.787127 22 C 9.211507 7.410244 7.553994 7.334038 7.902592 23 C 9.214961 7.603689 7.587764 7.528169 7.942643 24 C 8.347918 6.780025 6.569841 6.589302 6.879375 25 C 7.383810 5.594851 5.322291 5.229924 5.568258 26 C 3.218261 2.512405 1.526211 2.538100 3.003499 27 C 3.605453 3.567743 2.533152 3.629288 3.682338 28 C 4.237158 4.702511 3.806452 4.779001 4.685020 29 C 4.539627 5.064344 4.351016 5.133817 5.126175 30 C 4.232698 4.383388 3.849062 4.427616 4.658844 31 C 3.575773 3.107884 2.562987 3.125074 3.625027 32 H 3.131859 4.461639 5.200871 6.636261 7.615578 33 H 1.080476 2.854948 3.538708 4.813025 5.838066 34 H 4.374195 2.655211 1.924537 2.488200 3.075999 35 H 4.873012 2.750123 2.166522 1.092117 2.154505 36 H 8.144835 5.732998 5.869294 4.953797 5.683840 37 H 8.578867 6.487898 6.781105 6.303439 7.067049 38 H 10.039157 8.262521 8.510353 8.263410 8.882991 39 H 8.601507 7.243314 6.914597 7.064587 7.216484 40 H 6.851425 5.129452 4.619448 4.608527 4.789618 41 H 3.912288 3.807835 2.725417 3.871218 3.833198 42 H 5.363126 6.108918 5.433869 6.185469 6.094042 43 H 4.887658 5.066471 4.698350 5.102183 5.371867 44 H 2.733872 1.090371 2.190348 2.808018 4.226905 45 H 3.309106 1.090317 2.180522 2.761820 4.198592 46 H 6.023117 4.220479 2.781729 2.169509 1.092030 47 H 6.795308 4.715419 3.510901 2.171546 1.092351 48 H 5.800411 4.242394 2.824850 2.173994 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226564 1.365994 0.000000 19 C 7.734951 6.613670 5.702224 0.000000 20 C 3.596598 2.537523 1.474694 4.227611 0.000000 21 C 4.716938 3.034787 2.503560 3.719587 1.400253 22 C 5.972928 4.411634 3.775475 2.453550 2.420881 23 C 6.316480 5.202721 4.266783 1.435448 2.792163 24 C 5.538548 4.939361 3.764825 2.453805 2.421014 25 C 4.155937 3.756651 2.486880 3.720123 1.399866 26 C 3.866636 6.243165 5.748666 10.259207 6.749770 27 C 4.882235 7.240992 6.555141 10.498844 7.364348 28 C 6.137917 8.534854 7.909181 11.834724 8.745875 29 C 6.585739 8.991430 8.551459 12.880189 9.539482 30 C 5.874169 8.214112 7.955410 12.694437 9.080070 31 C 4.527761 6.848293 6.598284 11.451658 7.747462 32 H 6.811776 8.020929 7.118566 8.895492 7.198363 33 H 5.697816 7.609324 7.193518 11.234909 8.049762 34 H 2.453170 4.195508 3.175758 7.072314 3.772590 35 H 2.120046 4.267277 4.329126 9.790152 5.699128 36 H 3.489712 1.079777 2.208768 6.611361 2.940054 37 H 4.822858 2.753576 2.729223 4.584747 2.161137 38 H 6.859526 5.077141 4.648631 2.675354 3.403682 39 H 6.180011 5.875702 4.633411 2.675767 3.403986 40 H 3.778749 4.023040 2.686533 4.593618 2.150936 41 H 4.904176 7.143624 6.283720 9.740977 6.905869 42 H 7.650928 10.059234 9.629300 13.898861 10.611385 43 H 6.517755 8.773161 8.654916 13.586157 9.854647 44 H 3.356510 5.095998 4.951550 9.788310 6.059791 45 H 2.579377 3.930913 3.509145 8.030285 4.423541 46 H 2.771811 4.805780 4.202401 8.590665 5.102918 47 H 2.697430 4.500957 4.416633 9.468486 5.611646 48 H 3.440354 5.716425 5.412489 10.249838 6.538537 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407630 1.399687 0.000000 24 C 2.789238 2.426706 1.399139 0.000000 25 C 2.414401 2.789162 2.407569 1.386122 0.000000 26 C 8.006027 9.042646 8.998389 7.905140 6.702924 27 C 8.679155 9.581484 9.338107 8.132355 7.057128 28 C 10.062359 10.964796 10.698644 9.472749 8.421928 29 C 10.818497 11.820619 11.681343 10.510916 9.378600 30 C 10.293893 11.396551 11.419859 10.343537 9.121609 31 C 8.937391 10.064478 10.147956 9.122263 7.867939 32 H 7.956527 8.390123 8.114407 7.365597 6.877351 33 H 9.046929 10.005238 10.067525 9.182742 8.135333 34 H 5.091939 5.978599 5.818588 4.709544 3.527175 35 H 6.793385 8.061492 8.385791 7.534802 6.162549 36 H 2.942628 4.261960 5.272369 5.281479 4.281291 37 H 1.084399 2.133403 3.385689 3.873401 3.401983 38 H 2.146853 1.083864 2.157575 3.408480 3.873001 39 H 3.873214 3.408591 2.157017 1.083983 2.147641 40 H 3.395691 3.872712 3.390748 2.142445 1.083566 41 H 8.239369 9.026771 8.651456 7.392959 6.419567 42 H 11.896501 12.887482 12.720205 11.530133 10.419738 43 H 11.021467 12.176294 12.282959 11.252978 9.998313 44 H 6.997077 8.149426 8.469811 7.717919 6.493762 45 H 5.341807 6.429300 6.724928 6.024598 4.851835 46 H 6.461661 7.448837 7.319245 6.159599 4.928087 47 H 6.816974 7.974562 8.117472 7.145014 5.828628 48 H 7.844147 8.946314 8.938199 7.824840 6.542732 26 27 28 29 30 26 C 0.000000 27 C 1.393754 0.000000 28 C 2.405806 1.385315 0.000000 29 C 2.825208 2.428901 1.384954 0.000000 30 C 2.443014 2.785965 2.380741 1.390390 0.000000 31 C 1.394874 2.378956 2.720507 2.394057 1.384306 32 H 5.560137 5.493200 6.270873 7.038389 7.091790 33 H 3.049482 3.542794 3.917589 3.899416 3.445998 34 H 3.196767 3.609135 4.993486 5.876977 5.634932 35 H 2.758470 4.040187 4.998730 5.055754 4.099507 36 H 7.296811 8.316181 9.605009 10.031217 9.209419 37 H 8.304626 9.118464 10.487285 11.129040 10.480108 38 H 10.013957 10.597609 11.981801 12.807490 12.337700 39 H 8.132257 8.175045 9.462394 10.593366 10.567605 40 H 5.898544 6.137952 7.481018 8.486593 8.320623 41 H 2.146042 1.081635 2.145997 3.402900 3.867493 42 H 3.908186 3.404873 2.147690 1.083160 2.162221 43 H 3.410120 3.868858 3.377273 2.162197 1.083385 44 H 2.752522 3.992724 4.928245 4.987474 4.058825 45 H 3.461347 4.469173 5.690083 6.121610 5.430911 46 H 3.332350 3.678405 4.770675 5.476112 5.248257 47 H 4.010173 4.743014 5.666767 5.989964 5.425512 48 H 2.668747 3.205902 3.956713 4.270942 3.875593 31 32 33 34 35 31 C 0.000000 32 H 6.400373 0.000000 33 H 2.984009 4.162684 0.000000 34 H 4.434772 5.024601 4.939210 0.000000 35 H 2.823862 7.125651 4.718285 3.491048 0.000000 36 H 7.845949 8.834976 8.538207 5.235730 5.212344 37 H 9.101450 8.414250 9.218613 5.622368 6.806224 38 H 10.990992 9.136573 10.837002 6.999307 8.928249 39 H 9.422792 7.413528 9.462871 4.996188 8.072333 40 H 7.124964 6.524491 7.563086 2.752691 5.624002 41 H 3.367016 5.154938 4.125606 3.169545 4.522694 42 H 3.386786 7.796908 4.661424 6.930391 6.063035 43 H 2.135603 7.884409 3.962113 6.556506 4.572195 44 H 2.821515 5.160991 2.696448 3.633665 2.562811 45 H 4.113787 4.605236 3.796823 2.539845 3.070208 46 H 4.258888 7.389530 6.179790 2.648013 3.061405 47 H 4.432658 8.586282 6.758214 3.889223 2.512515 48 H 3.076721 7.833392 5.640626 3.743029 2.474040 36 37 38 39 40 36 H 0.000000 37 H 2.336622 0.000000 38 H 4.726893 2.457396 0.000000 39 H 6.291841 4.957343 4.303466 0.000000 40 H 4.747475 4.298101 4.956559 2.472117 0.000000 41 H 8.219360 8.790186 10.065210 7.333160 5.455685 42 H 11.095137 12.212109 13.878859 11.571820 9.508027 43 H 9.719418 11.123983 13.085675 11.529440 9.238850 44 H 5.986099 7.000396 8.945610 8.242630 6.076235 45 H 4.836429 5.447390 7.241288 6.599196 4.561574 46 H 5.816642 6.899123 8.475779 6.380879 4.040757 47 H 5.392925 7.007371 8.908384 7.556048 5.157835 48 H 6.714237 8.125816 9.936809 8.085913 5.700334 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950471 2.518479 0.000000 44 H 4.475557 5.984411 4.538638 0.000000 45 H 4.538568 7.176773 6.087449 1.771976 0.000000 46 H 3.518046 6.435992 6.082682 4.762096 4.411259 47 H 4.911909 6.909418 6.005930 4.907020 4.852949 48 H 3.563937 5.172176 4.573771 4.424150 4.756204 46 47 48 46 H 0.000000 47 H 1.775958 0.000000 48 H 1.774630 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319185 0.0729724 0.0655454 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4708050337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4283489850 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000005 0.000007 -0.000008 Rot= 1.000000 0.000000 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2150 333. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2847 2398. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000888 -0.000000803 0.000004793 2 9 -0.000000767 0.000004385 0.000001847 3 9 -0.000002351 -0.000000336 -0.000001944 4 8 0.000001910 0.000012365 -0.000016264 5 7 -0.000007985 -0.000023848 -0.000009053 6 7 -0.000003610 0.000019286 0.000006925 7 7 0.000006348 -0.000003078 0.000007762 8 7 -0.000004995 0.000001062 -0.000003209 9 7 0.000004170 -0.000004374 -0.000003021 10 6 0.000016495 -0.000009169 -0.000008917 11 6 -0.000011367 0.000004143 0.000006025 12 6 0.000014632 -0.000000867 -0.000003959 13 6 -0.000008157 0.000001519 0.000004370 14 6 0.000005682 0.000000995 -0.000004362 15 6 -0.000006192 -0.000002177 -0.000001118 16 6 0.000003974 -0.000006238 0.000003935 17 6 0.000000614 0.000002833 0.000003035 18 6 0.000003313 0.000003984 0.000004420 19 6 -0.000007965 0.000001137 0.000001271 20 6 -0.000000444 -0.000000368 -0.000002151 21 6 0.000000768 0.000000979 -0.000009518 22 6 0.000001837 -0.000003414 -0.000001118 23 6 0.000007664 -0.000006166 0.000000334 24 6 -0.000006104 -0.000000810 -0.000000495 25 6 -0.000008522 0.000002780 0.000001801 26 6 0.000008490 -0.000003592 -0.000005826 27 6 -0.000001999 0.000002501 -0.000000909 28 6 -0.000003731 -0.000000465 0.000004826 29 6 0.000003397 -0.000001725 -0.000000077 30 6 -0.000001331 0.000001437 -0.000001379 31 6 -0.000004713 0.000003262 0.000002051 32 1 0.000001212 -0.000002607 -0.000000358 33 1 0.000002083 0.000001334 -0.000001290 34 1 -0.000001898 -0.000008059 0.000014582 35 1 0.000003296 0.000002946 0.000001458 36 1 -0.000000098 0.000000235 0.000001492 37 1 0.000000191 0.000000011 -0.000000195 38 1 0.000002812 -0.000001133 -0.000001736 39 1 -0.000001686 -0.000001702 0.000000210 40 1 -0.000001840 0.000000438 -0.000003194 41 1 -0.000001928 0.000000177 0.000000771 42 1 0.000000685 0.000001004 -0.000000232 43 1 -0.000001623 0.000002369 0.000002491 44 1 0.000001313 0.000000178 0.000001466 45 1 0.000002023 0.000002500 0.000000138 46 1 -0.000001172 0.000002317 0.000000322 47 1 -0.000002350 0.000002050 0.000001304 48 1 -0.000000965 0.000002702 0.000002699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023848 RMS 0.000005290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000016776 RMS 0.000002909 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 DE= 6.46D-09 DEPred=-4.42D-11 R=-1.46D+02 Trust test=-1.46D+02 RLast= 5.76D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 1 Eigenvalues --- 0.00000 0.00091 0.00299 0.00358 0.00382 Eigenvalues --- 0.00530 0.00755 0.01042 0.01252 0.01366 Eigenvalues --- 0.01472 0.01634 0.01755 0.01796 0.01875 Eigenvalues --- 0.01966 0.02021 0.02065 0.02134 0.02162 Eigenvalues --- 0.02183 0.02186 0.02235 0.02252 0.02272 Eigenvalues --- 0.02309 0.02342 0.02420 0.02506 0.02670 Eigenvalues --- 0.02812 0.02868 0.03035 0.03630 0.04325 Eigenvalues --- 0.04623 0.04854 0.04963 0.05283 0.05396 Eigenvalues --- 0.05472 0.05562 0.05917 0.06524 0.06758 Eigenvalues --- 0.07483 0.07979 0.08727 0.09080 0.11335 Eigenvalues --- 0.12128 0.12611 0.13355 0.14223 0.14520 Eigenvalues --- 0.14698 0.15008 0.15408 0.15731 0.15794 Eigenvalues --- 0.15883 0.15915 0.15990 0.16076 0.16150 Eigenvalues --- 0.16950 0.17325 0.18163 0.19564 0.19626 Eigenvalues --- 0.20440 0.20662 0.21767 0.22115 0.22482 Eigenvalues --- 0.22679 0.23086 0.23677 0.23968 0.24643 Eigenvalues --- 0.24958 0.25051 0.25711 0.26214 0.26884 Eigenvalues --- 0.27387 0.28195 0.29191 0.30134 0.30166 Eigenvalues --- 0.30639 0.31047 0.32529 0.33529 0.33794 Eigenvalues --- 0.34416 0.34478 0.34560 0.34704 0.34891 Eigenvalues --- 0.35078 0.35358 0.35473 0.35536 0.35580 Eigenvalues --- 0.35619 0.35672 0.35870 0.36099 0.36219 Eigenvalues --- 0.37021 0.37658 0.38145 0.39316 0.39361 Eigenvalues --- 0.41252 0.41972 0.42601 0.44236 0.44292 Eigenvalues --- 0.45700 0.45765 0.47264 0.47375 0.47484 Eigenvalues --- 0.48528 0.48664 0.48943 0.49578 0.50084 Eigenvalues --- 0.51154 0.52493 0.54394 0.55456 0.59246 Eigenvalues --- 0.63358 0.63789 1.25494 Eigenvalue 1 is 3.35D-08 Eigenvector: D76 D75 D74 D73 D65 1 -0.33841 -0.33575 -0.33030 -0.32764 0.31069 D67 D63 D66 D68 D64 1 0.30246 0.30236 0.23481 0.22658 0.22648 En-DIIS/RFO-DIIS IScMMF= 0 using points: 106 105 104 103 102 RFO step: Lambda=-4.15583686D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00325 0.55982 0.55138 0.01831 -0.13277 Iteration 1 RMS(Cart)= 0.00008961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27540 0.00000 0.00001 0.00000 0.00001 3.27542 R2 3.24659 0.00000 0.00000 0.00000 -0.00001 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54142 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84104 0.00002 0.00003 0.00000 0.00003 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73569 -0.00001 -0.00004 0.00000 -0.00004 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56898 0.00000 -0.00001 0.00000 -0.00001 2.56897 R12 2.49726 0.00001 0.00002 0.00000 0.00002 2.49727 R13 2.46222 -0.00001 -0.00002 0.00000 -0.00002 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93582 -0.00001 -0.00002 0.00000 -0.00002 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95524 0.00000 -0.00002 0.00000 -0.00002 2.95523 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84682 0.00000 0.00001 0.00000 0.00001 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78677 -0.00001 -0.00003 0.00000 -0.00003 2.78674 R32 2.71260 0.00000 -0.00001 0.00000 -0.00001 2.71259 R33 2.64610 -0.00001 -0.00002 0.00000 -0.00002 2.64608 R34 2.64536 -0.00001 -0.00002 0.00000 -0.00002 2.64535 R35 2.61840 0.00000 0.00001 0.00000 0.00001 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 -0.00001 -0.00001 0.00000 -0.00001 2.63380 R44 2.63593 0.00001 0.00001 0.00000 0.00001 2.63594 R45 2.61787 0.00000 -0.00001 0.00000 -0.00001 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 -0.00001 0.00000 -0.00001 2.61718 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56331 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86068 0.00000 -0.00001 0.00000 -0.00001 1.86067 A3 1.91280 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11293 0.00000 0.00001 0.00000 0.00001 2.11294 A5 2.25556 0.00000 0.00001 0.00000 0.00001 2.25557 A6 1.78835 0.00001 0.00002 0.00000 0.00002 1.78836 A7 1.78570 0.00000 0.00001 0.00000 0.00001 1.78571 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00896 -0.00001 -0.00002 0.00000 -0.00002 2.00895 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15143 0.00000 0.00002 0.00000 0.00002 2.15145 A12 1.92894 0.00000 -0.00001 0.00000 0.00000 1.92894 A13 2.14435 0.00000 0.00002 0.00000 0.00002 2.14437 A14 2.20987 0.00000 -0.00002 0.00000 -0.00002 2.20985 A15 1.95448 0.00000 0.00001 0.00000 0.00001 1.95449 A16 1.90067 0.00000 0.00001 0.00000 0.00001 1.90068 A17 1.86026 0.00000 -0.00001 0.00000 -0.00001 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91786 0.00000 0.00001 0.00000 0.00001 1.91787 A20 1.89712 0.00000 -0.00002 0.00000 -0.00002 1.89710 A21 1.91358 0.00000 -0.00003 0.00000 -0.00003 1.91356 A22 1.92943 0.00000 0.00002 0.00000 0.00002 1.92945 A23 1.86963 0.00000 -0.00001 0.00000 -0.00001 1.86962 A24 1.91500 0.00000 0.00001 0.00000 0.00002 1.91502 A25 1.90808 0.00000 0.00001 0.00000 0.00001 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94408 0.00000 0.00002 0.00000 0.00003 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88494 0.00000 -0.00004 0.00000 -0.00004 1.88490 A30 1.91483 0.00000 0.00001 0.00000 0.00001 1.91484 A31 1.90223 0.00000 0.00001 0.00000 0.00001 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92285 0.00000 -0.00001 0.00000 -0.00001 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92878 0.00000 -0.00002 0.00000 -0.00002 1.92877 A36 1.89866 0.00000 0.00001 0.00000 0.00001 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89082 0.00000 0.00002 0.00000 0.00002 1.89084 A39 1.98478 0.00000 -0.00001 0.00000 -0.00001 1.98477 A40 2.14634 0.00000 0.00002 0.00000 0.00002 2.14636 A41 2.15197 0.00000 -0.00001 0.00000 -0.00001 2.15196 A42 1.92596 0.00000 -0.00001 0.00000 -0.00001 1.92595 A43 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99294 0.00000 0.00001 0.00000 0.00001 1.99295 A46 2.08177 -0.00001 -0.00002 0.00000 -0.00002 2.08175 A47 2.20843 0.00000 0.00001 0.00000 0.00001 2.20844 A48 2.11335 0.00000 0.00001 0.00000 0.00001 2.11337 A49 2.09044 0.00000 -0.00001 0.00000 -0.00001 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00001 0.00000 0.00001 2.08795 A55 2.09922 0.00000 0.00001 0.00000 0.00001 2.09923 A56 2.09598 0.00000 -0.00001 0.00000 -0.00001 2.09597 A57 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09286 0.00000 0.00001 0.00000 0.00001 2.09287 A59 2.09848 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D123 -0.00872 0.00000 -0.00001 0.00000 -0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000373 0.000006 NO RMS Displacement 0.000090 0.000004 NO Predicted change in Energy=-6.588970D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927652 6.677172 2 9 0 -2.007191 10.812273 2.835660 3 9 0 2.411867 9.469697 -0.000249 4 8 0 1.072977 8.393454 4.471027 5 7 0 1.117288 11.169559 5.084518 6 7 0 2.151584 10.906399 5.915084 7 7 0 2.699982 12.550445 4.462603 8 7 0 -0.511366 7.358185 6.486195 9 7 0 3.789785 4.282002 11.978676 10 6 0 3.071512 11.759013 5.503601 11 6 0 1.464417 12.145018 4.227299 12 6 0 -0.104909 10.396113 5.145248 13 6 0 -0.064513 9.169014 4.193341 14 6 0 -1.365195 8.319386 4.372095 15 6 0 -1.373700 7.104172 3.433484 16 6 0 -1.499357 7.859266 5.800299 17 6 0 -2.209252 7.235672 8.040496 18 6 0 -0.890930 7.007131 7.765303 19 6 0 2.997870 4.744358 11.268493 20 6 0 0.109709 6.429044 8.681391 21 6 0 -0.108384 6.398521 10.064210 22 6 0 0.832835 5.843698 10.916365 23 6 0 2.017540 5.316281 10.389655 24 6 0 2.251323 5.349048 9.010576 25 6 0 1.300645 5.902698 8.167358 26 6 0 0.062354 9.652419 2.751272 27 6 0 1.187881 9.325576 1.997021 28 6 0 1.313112 9.799848 0.701464 29 6 0 0.352737 10.600413 0.105759 30 6 0 -0.775804 10.932645 0.846847 31 6 0 -0.899422 10.457755 2.141262 32 1 0 4.042492 11.816293 5.974898 33 1 0 0.795173 12.524370 3.468593 34 1 0 0.904880 7.946719 5.320348 35 1 0 -2.219825 8.956943 4.135777 36 1 0 -2.757763 7.022056 8.945717 37 1 0 -1.011572 6.825638 10.485809 38 1 0 0.658246 5.825538 11.985920 39 1 0 3.170064 4.940582 8.605500 40 1 0 1.475482 5.924388 7.098208 41 1 0 1.961242 8.705606 2.430014 42 1 0 0.485218 10.953990 -0.909460 43 1 0 -1.559174 11.555895 0.432580 44 1 0 -0.946185 11.045191 4.900581 45 1 0 -0.210400 10.061392 6.177538 46 1 0 -0.494474 6.482330 3.614608 47 1 0 -2.270263 6.502748 3.599900 48 1 0 -1.364998 7.426574 2.389908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904066 0.000000 3 F 8.727962 5.419683 0.000000 4 O 4.649235 4.244119 4.789909 0.000000 5 N 5.471757 3.866185 5.515462 2.843430 0.000000 6 N 5.993280 5.175628 6.092867 3.092505 1.352354 7 N 7.660510 5.275003 5.430568 4.464056 2.190559 8 N 2.553187 5.243531 7.421437 2.764566 4.375361 9 N 9.348877 12.642947 13.126518 8.980528 10.104954 10 C 7.268676 5.814417 5.997371 4.048128 2.083766 11 C 6.607247 3.970508 5.091872 3.779796 1.344189 12 C 4.096409 3.020938 5.802461 2.419222 1.447643 13 C 4.035571 2.884024 4.879453 1.404453 2.488580 14 C 2.848904 2.997878 5.891248 2.441302 3.846265 15 C 3.717718 3.809031 5.631763 2.953806 5.045622 16 C 1.733277 4.215119 7.178963 2.944354 4.279861 17 C 1.718019 6.318482 9.539349 4.985438 5.939624 18 C 2.539618 6.326653 8.790705 4.078122 5.342785 19 C 8.191635 11.531821 12.233428 7.951519 9.113799 20 C 3.986087 7.607005 9.482424 4.744887 6.035328 21 C 4.704327 8.679782 10.820218 6.054673 7.004456 22 C 6.078639 9.902034 11.610929 6.935511 7.902920 23 C 6.760642 10.171885 11.196270 6.737311 7.950836 24 C 6.292521 9.279620 9.909616 5.591459 7.111843 25 C 4.975500 7.966976 8.981542 4.463021 6.105518 26 C 5.265176 2.373900 3.622770 2.358794 2.976346 27 C 6.429379 3.622440 2.346912 2.646273 3.596929 28 C 7.599731 4.074826 1.344865 4.030535 4.596261 29 C 7.843493 3.614763 2.351546 4.944186 5.069172 30 C 6.923739 2.342259 3.608190 4.795848 4.647341 31 C 5.599870 1.354631 4.065336 3.685038 3.638205 32 H 8.069165 6.889233 6.623279 4.774460 3.125357 33 H 6.765669 3.344417 4.896692 4.259873 2.133187 34 H 4.127228 4.781760 5.735784 0.974256 3.238430 35 H 2.848819 2.275471 6.230746 3.357448 4.114863 36 H 2.453913 7.229239 10.618207 6.047987 6.864885 37 H 4.432359 8.683852 11.343209 6.555989 7.250905 38 H 6.777355 10.756363 12.650032 7.952346 8.740631 39 H 7.114994 9.724803 9.754315 5.780482 7.443881 40 H 4.914953 7.361368 7.989625 3.627723 5.629837 41 H 6.571687 4.511215 2.587097 2.247708 3.718833 42 H 8.877668 4.500901 2.596492 5.987608 6.031066 43 H 7.363059 2.555090 4.506521 5.765267 5.380821 44 H 4.130903 2.333214 6.146286 3.360542 2.075384 45 H 3.541860 3.867872 6.737317 2.709475 2.045845 46 H 4.208370 4.652255 5.517098 2.615865 5.169964 47 H 3.467298 4.384664 6.609553 3.938386 5.954722 48 H 4.613216 3.474775 4.914459 3.348079 5.237614 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472952 6.431738 0.000000 9 N 9.128718 11.227029 7.624313 0.000000 10 C 1.320051 1.359440 5.759322 9.917066 0.000000 11 C 2.203405 1.321499 5.649788 11.283537 2.088229 12 C 2.438196 3.602022 3.345497 9.962265 3.474991 13 C 3.300605 4.375958 2.955666 9.967445 4.273117 14 C 4.630463 5.868195 2.474339 10.036652 5.726754 15 C 5.748295 6.878653 3.182324 10.375284 6.761127 16 C 4.756844 6.436695 1.302943 8.885054 6.015721 17 C 6.083461 8.071475 2.305141 7.760276 7.401548 18 C 5.280577 7.384498 1.379647 6.862064 6.587612 19 C 8.206457 10.360689 6.482068 1.159855 9.079911 20 C 5.645211 7.872689 2.463315 5.387471 6.875986 21 C 6.530212 8.781293 3.726331 4.831206 7.723067 22 C 7.237600 9.493037 4.871032 3.508697 8.324700 23 C 7.161646 9.377037 5.079542 2.595298 8.154335 24 C 6.362089 8.529096 4.247538 3.509284 7.352498 25 C 5.552825 7.737952 2.868473 4.832041 6.672930 26 C 3.993377 4.276013 4.420669 11.308409 4.589998 27 C 4.333468 4.331897 5.187557 11.482203 4.665382 28 C 5.395306 4.861621 6.538620 12.796720 5.476387 29 C 6.089149 5.319236 7.208931 13.881706 6.153925 30 C 5.852975 5.269920 6.681985 13.747482 6.096727 31 C 4.873567 4.766936 5.351296 12.526105 5.363479 32 H 2.099290 2.151360 6.393260 9.637155 1.080835 33 H 3.231563 2.148728 6.123924 12.219896 3.147817 34 H 3.266143 5.015218 1.926480 8.129340 4.388788 35 H 5.106420 6.101194 3.316523 10.930762 6.141725 36 H 6.955181 8.969302 3.347914 7.718621 8.262406 37 H 6.895628 9.100992 4.065799 5.634870 8.113701 38 H 8.056069 10.295308 5.827862 3.491287 9.113201 39 H 6.623188 8.677246 4.887657 3.492291 7.491495 40 H 5.165010 7.235361 2.525450 5.645565 6.255632 41 H 4.126189 4.411342 4.937808 10.681236 4.472464 42 H 7.025201 6.026019 8.283641 14.884208 6.961633 43 H 6.652024 5.947320 7.440761 14.657190 6.870208 44 H 3.262614 3.968897 4.036986 10.875181 4.124931 45 H 2.522278 4.196035 2.737367 9.113508 3.755936 46 H 5.645016 6.909824 3.002236 9.651630 6.642886 47 H 6.656197 7.875420 3.486572 10.576379 7.732203 48 H 6.074734 6.861063 4.184845 11.331575 6.938856 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345950 1.553554 0.000000 14 C 4.760581 2.549290 1.563840 0.000000 15 C 5.839108 3.921332 2.560259 1.535516 0.000000 16 C 5.442973 2.968024 2.521216 1.506478 2.487522 17 C 7.220665 4.774841 4.810231 3.917146 4.684015 18 C 6.668060 4.355194 4.256245 3.668897 4.359718 19 C 10.329553 8.891777 8.888957 8.909404 9.277214 20 C 7.372009 5.318646 5.261215 4.931406 5.495163 21 C 8.340592 6.338528 6.491892 6.137546 6.787157 22 C 9.211359 7.410103 7.553941 7.334020 7.902601 23 C 9.214783 7.603505 7.587675 7.528119 7.942631 24 C 8.347704 6.779782 6.569703 6.589205 6.879331 25 C 7.383593 5.594596 5.322151 5.229829 5.568233 26 C 3.218305 2.512406 1.526217 2.538098 3.003536 27 C 3.605533 3.567729 2.533145 3.629269 3.682358 28 C 4.237243 4.702503 3.806442 4.778977 4.685036 29 C 4.539684 5.064349 4.351014 5.133809 5.126211 30 C 4.232717 4.383402 3.849070 4.427626 4.658903 31 C 3.575771 3.107891 2.562997 3.125089 3.625093 32 H 3.131873 4.461632 5.200915 6.636295 7.615642 33 H 1.080477 2.854961 3.538747 4.813044 5.838133 34 H 4.374192 2.655158 1.924545 2.488234 3.076048 35 H 4.872970 2.750111 2.166485 1.092115 2.154507 36 H 8.144631 5.732840 5.869250 4.953819 5.683932 37 H 8.578769 6.487828 6.781113 6.303478 7.067107 38 H 10.039021 8.262406 8.510318 8.263409 8.883010 39 H 8.601266 7.243039 6.914426 7.064462 7.216416 40 H 6.851166 5.129133 4.619246 4.608379 4.789564 41 H 3.912368 3.807794 2.725391 3.871180 3.833195 42 H 5.363177 6.108926 5.433868 6.185466 6.094083 43 H 4.887644 5.066480 4.698354 5.102195 5.371934 44 H 2.733849 1.090371 2.190337 2.808003 4.226911 45 H 3.309070 1.090316 2.180518 2.761840 4.198601 46 H 6.023179 4.220464 2.781739 2.169497 1.092031 47 H 6.795342 4.715416 3.510909 2.171545 1.092350 48 H 5.800457 4.242391 2.824841 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734911 6.613677 5.702214 0.000000 20 C 3.596570 2.537514 1.474679 4.227616 0.000000 21 C 4.716940 3.034780 2.503549 3.719592 1.400245 22 C 5.972920 4.411634 3.775464 2.453552 2.420878 23 C 6.316449 5.202729 4.266778 1.435443 2.792173 24 C 5.538472 4.939345 3.764797 2.453808 2.421005 25 C 4.155856 3.756633 2.486849 3.720129 1.399857 26 C 3.866640 6.243136 5.748636 10.259112 6.749718 27 C 4.882236 7.240981 6.555130 10.498753 7.364316 28 C 6.137911 8.534836 7.909165 11.834631 8.745840 29 C 6.585736 8.991402 8.551433 12.880091 9.539436 30 C 5.874169 8.214070 7.955372 12.694338 9.080012 31 C 4.527761 6.848243 6.598237 11.451556 7.747396 32 H 6.811801 8.020791 7.118444 8.895260 7.198217 33 H 5.697799 7.609152 7.193372 11.234719 8.049604 34 H 2.453234 4.195547 3.175778 7.072210 3.772564 35 H 2.120047 4.267284 4.329110 9.790089 5.699088 36 H 3.489722 1.079778 2.208769 6.611392 2.940055 37 H 4.822896 2.753566 2.729220 4.584751 2.161130 38 H 6.859534 5.077145 4.648625 2.675348 3.403678 39 H 6.179916 5.875688 4.633382 2.675759 3.403976 40 H 3.778622 4.023014 2.686495 4.593628 2.150926 41 H 4.904167 7.143615 6.283711 9.740883 6.905840 42 H 7.650929 10.059213 9.629279 13.898759 10.611341 43 H 6.517749 8.773102 8.654862 13.586048 9.854575 44 H 3.356428 5.095767 4.951325 9.788073 6.059558 45 H 2.579356 3.930739 3.508936 8.030048 4.423313 46 H 2.771820 4.805879 4.202484 8.590633 5.102957 47 H 2.697442 4.501088 4.416735 9.468499 5.611706 48 H 3.440354 5.716497 5.412536 10.249789 6.538545 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789221 2.426689 1.399139 0.000000 25 C 2.414384 2.789152 2.407578 1.386122 0.000000 26 C 8.006002 9.042607 8.998319 7.905028 6.702817 27 C 8.679142 9.581453 9.338046 8.132259 7.057044 28 C 10.062340 10.964761 10.698581 9.472655 8.421847 29 C 10.818469 11.820577 11.681273 10.510814 9.378509 30 C 10.293858 11.396503 11.419785 10.343428 9.121506 31 C 8.937351 10.064426 10.147878 9.122146 7.867825 32 H 7.956413 8.389987 8.114227 7.365384 6.877152 33 H 9.046801 10.005104 10.067365 9.182549 8.135136 34 H 5.091940 5.978570 5.818513 4.709414 3.527055 35 H 6.793381 8.061476 8.385742 7.534702 6.162448 36 H 2.942623 4.261968 5.272394 5.281486 4.281294 37 H 1.084400 2.133406 3.385694 3.873385 3.401967 38 H 2.146858 1.083862 2.157564 3.408461 3.872989 39 H 3.873195 3.408571 2.157005 1.083981 2.147641 40 H 3.395674 3.872704 3.390759 2.142451 1.083568 41 H 8.239354 9.026737 8.651393 7.392863 6.419486 42 H 11.896475 12.887438 12.720133 11.530031 10.419650 43 H 11.021416 12.176233 12.282875 11.252860 9.998200 44 H 6.996893 8.149239 8.469593 7.717652 6.493482 45 H 5.341652 6.429134 6.724710 6.024314 4.851533 46 H 6.461692 7.448843 7.319232 6.159562 4.928079 47 H 6.817029 7.974599 8.117496 7.145010 5.828646 48 H 7.844162 8.946308 8.938168 7.824777 6.542689 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443014 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720508 2.394061 1.384308 32 H 5.560181 5.493267 6.270938 7.038426 7.091806 33 H 3.049537 3.542884 3.917689 3.899489 3.446028 34 H 3.196782 3.609133 4.993478 5.876980 5.634950 35 H 2.758420 4.040127 4.998663 5.055701 4.099469 36 H 7.296781 8.316170 9.604991 10.031186 9.209373 37 H 8.304642 9.118487 10.487301 11.129048 10.480108 38 H 10.013932 10.597589 11.981775 12.807458 12.337665 39 H 8.132113 8.174915 9.462269 10.593235 10.567468 40 H 5.898389 6.137825 7.480901 8.486466 8.320482 41 H 2.146028 1.081634 2.146001 3.402902 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162232 43 H 3.410118 3.868864 3.377281 2.162213 1.083387 44 H 2.752544 3.992741 4.928274 4.987520 4.058874 45 H 3.461352 4.469154 5.690069 6.121615 5.430932 46 H 3.332397 3.678444 4.770712 5.476166 5.248328 47 H 4.010199 4.743030 5.666778 5.989992 5.425559 48 H 2.668764 3.205895 3.956709 4.270972 3.875657 31 32 33 34 35 31 C 0.000000 32 H 6.400382 0.000000 33 H 2.984016 4.162694 0.000000 34 H 4.434794 5.024604 4.939223 0.000000 35 H 2.823826 7.125648 4.718250 3.491066 0.000000 36 H 7.845895 8.834814 8.538015 5.235767 5.212359 37 H 9.101446 8.414185 9.218525 5.622419 6.806265 38 H 10.990954 9.136446 10.836880 6.999292 8.928255 39 H 9.422648 7.413272 9.462652 4.996013 8.072204 40 H 7.124809 6.524255 7.562849 2.752489 5.623849 41 H 3.367017 5.155014 4.125690 3.169518 4.522623 42 H 3.386795 7.796932 4.661492 6.930390 6.062992 43 H 2.135598 7.884399 3.962103 6.556523 4.572164 44 H 2.821544 5.160973 2.696458 3.633618 2.562785 45 H 4.113804 4.605196 3.796818 2.539777 3.070242 46 H 4.258960 7.389600 6.179867 2.648052 3.061398 47 H 4.432710 8.586341 6.758260 3.889284 2.512525 48 H 3.076792 7.833436 5.640693 3.743044 2.474027 36 37 38 39 40 36 H 0.000000 37 H 2.336589 0.000000 38 H 4.726903 2.457402 0.000000 39 H 6.291852 4.957325 4.303441 0.000000 40 H 4.747476 4.298084 4.956549 2.472127 0.000000 41 H 8.219351 8.790207 10.065184 7.333028 5.455563 42 H 11.095113 12.212118 13.878825 11.571688 9.507906 43 H 9.719352 11.123966 13.085626 11.529297 9.238701 44 H 5.985863 7.000262 8.945446 8.242341 6.075908 45 H 4.836262 5.447309 7.241153 6.598881 4.561209 46 H 5.816743 6.899178 8.475790 6.380818 4.040730 47 H 5.393060 7.007446 8.908429 7.556028 5.157835 48 H 6.714317 8.125862 9.936814 8.085823 5.700261 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475544 5.984464 4.538680 0.000000 45 H 4.538516 7.176779 6.087469 1.771965 0.000000 46 H 3.518063 6.436049 6.082758 4.762087 4.411235 47 H 4.911909 6.909454 6.005986 4.907010 4.852958 48 H 3.563903 5.172214 4.573853 4.424169 4.756206 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319171 0.0729738 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4796317519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4371755728 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000035 -0.000003 0.000009 Rot= 1.000000 0.000000 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3672 3511. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3672 3511. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000103 0.000001921 0.000001082 2 9 0.000000389 0.000001914 0.000001271 3 9 -0.000001742 -0.000000491 -0.000000599 4 8 -0.000000641 -0.000000129 -0.000000340 5 7 0.000001523 -0.000000704 0.000000110 6 7 0.000001604 -0.000001214 -0.000000382 7 7 0.000002191 -0.000001535 -0.000000220 8 7 -0.000000096 0.000000473 0.000000400 9 7 0.000000042 -0.000003211 -0.000001849 10 6 0.000002160 -0.000001445 -0.000000716 11 6 0.000001897 -0.000000232 0.000000019 12 6 0.000001192 0.000000483 0.000000539 13 6 0.000000073 0.000000049 0.000000371 14 6 -0.000000636 0.000001258 0.000000680 15 6 -0.000001774 0.000001163 0.000000388 16 6 -0.000000636 0.000001335 0.000000559 17 6 0.000000233 0.000001152 0.000000737 18 6 -0.000000018 0.000000350 0.000000315 19 6 -0.000000357 -0.000002320 -0.000001691 20 6 -0.000000017 -0.000000369 -0.000000016 21 6 0.000000502 -0.000000341 -0.000000181 22 6 0.000000404 -0.000001090 -0.000000503 23 6 0.000000112 -0.000001845 -0.000001178 24 6 -0.000000555 -0.000001686 -0.000001291 25 6 -0.000000638 -0.000001142 -0.000000764 26 6 -0.000000334 0.000000572 0.000000128 27 6 -0.000000913 0.000000029 -0.000000247 28 6 -0.000000790 -0.000000048 -0.000000248 29 6 -0.000000879 0.000000662 0.000000333 30 6 -0.000000374 0.000001409 0.000000723 31 6 -0.000000009 0.000001247 0.000000826 32 1 0.000002209 -0.000002457 -0.000001006 33 1 0.000001659 -0.000000062 0.000000304 34 1 -0.000000454 -0.000000292 -0.000000230 35 1 -0.000000213 0.000001770 0.000001112 36 1 0.000000489 0.000001436 0.000000985 37 1 0.000000899 0.000000169 0.000000262 38 1 0.000000867 -0.000001107 -0.000000495 39 1 -0.000000992 -0.000002258 -0.000001658 40 1 -0.000000978 -0.000000948 -0.000000809 41 1 -0.000001126 -0.000000564 -0.000000656 42 1 -0.000000974 0.000000840 0.000000234 43 1 -0.000000085 0.000001936 0.000001174 44 1 0.000001399 0.000000808 0.000000830 45 1 0.000001177 0.000000219 0.000000467 46 1 -0.000002032 0.000000815 0.000000019 47 1 -0.000001943 0.000001958 0.000000731 48 1 -0.000001921 0.000001524 0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003211 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000382 RMS 0.000000071 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 DE= -6.58D-09 DEPred=-6.59D-09 R= 9.99D-01 Trust test= 9.99D-01 RLast= 5.85D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 -1 Eigenvalues --- 0.00001 0.00151 0.00263 0.00526 0.00580 Eigenvalues --- 0.00686 0.00734 0.00956 0.01292 0.01357 Eigenvalues --- 0.01409 0.01587 0.01705 0.01887 0.01919 Eigenvalues --- 0.01990 0.02058 0.02076 0.02099 0.02133 Eigenvalues --- 0.02163 0.02189 0.02208 0.02235 0.02268 Eigenvalues --- 0.02285 0.02336 0.02379 0.02429 0.02612 Eigenvalues --- 0.02759 0.02983 0.03332 0.03919 0.04122 Eigenvalues --- 0.04383 0.04535 0.04730 0.05174 0.05347 Eigenvalues --- 0.05540 0.05912 0.06194 0.06918 0.07093 Eigenvalues --- 0.07411 0.08340 0.08889 0.09042 0.11216 Eigenvalues --- 0.12409 0.12964 0.13317 0.14190 0.14624 Eigenvalues --- 0.15059 0.15267 0.15416 0.15635 0.15821 Eigenvalues --- 0.15855 0.15931 0.15986 0.16155 0.16657 Eigenvalues --- 0.16821 0.17389 0.18141 0.18309 0.18894 Eigenvalues --- 0.19951 0.20711 0.21728 0.21897 0.22382 Eigenvalues --- 0.22867 0.23109 0.23365 0.23833 0.23938 Eigenvalues --- 0.24580 0.25007 0.25494 0.25661 0.26812 Eigenvalues --- 0.27613 0.27915 0.28673 0.29398 0.30712 Eigenvalues --- 0.31124 0.32042 0.32652 0.33330 0.33484 Eigenvalues --- 0.33878 0.34173 0.34501 0.34544 0.34690 Eigenvalues --- 0.35059 0.35263 0.35410 0.35527 0.35541 Eigenvalues --- 0.35668 0.35717 0.35866 0.36113 0.36269 Eigenvalues --- 0.36602 0.36782 0.37634 0.39254 0.40215 Eigenvalues --- 0.41223 0.42126 0.43299 0.43683 0.44468 Eigenvalues --- 0.45710 0.45978 0.46426 0.47219 0.47410 Eigenvalues --- 0.47728 0.48735 0.48979 0.49172 0.49918 Eigenvalues --- 0.50720 0.52503 0.54561 0.55193 0.59034 Eigenvalues --- 0.62871 0.65053 1.25806 Eigenvalue 1 is 9.82D-06 Eigenvector: D67 D68 D65 D66 D63 1 -0.24308 -0.24231 -0.24203 -0.24126 -0.22117 D64 A84 D41 D39 D47 1 -0.22040 0.20126 0.17269 0.16576 0.16196 En-DIIS/RFO-DIIS IScMMF= 0 using points: 107 106 105 104 103 RFO step: Lambda=-3.10003129D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.04504 0.00285 0.34802 0.59560 0.00850 Iteration 1 RMS(Cart)= 0.00006641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27541 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84107 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00001 0.00001 2.54016 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00001 0.00001 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00001 0.00001 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00001 2.90171 R24 2.84683 0.00000 0.00000 -0.00001 -0.00001 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71259 0.00000 0.00000 0.00000 -0.00001 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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-3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-3.457712D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992923 7.927591 6.677191 2 9 0 -2.007157 10.812306 2.835615 3 9 0 2.411945 9.469612 -0.000171 4 8 0 1.072936 8.393436 4.471072 5 7 0 1.117271 11.169576 5.084506 6 7 0 2.151574 10.906433 5.915069 7 7 0 2.699938 12.550483 4.462562 8 7 0 -0.511360 7.358244 6.486218 9 7 0 3.789784 4.281984 11.978662 10 6 0 3.071489 11.759039 5.503540 11 6 0 1.464377 12.145040 4.227275 12 6 0 -0.104921 10.396124 5.145250 13 6 0 -0.064540 9.169011 4.193362 14 6 0 -1.365239 8.319415 4.372127 15 6 0 -1.373806 7.104215 3.433493 16 6 0 -1.499376 7.859283 5.800326 17 6 0 -2.209258 7.235602 8.040499 18 6 0 -0.890924 7.007136 7.765316 19 6 0 2.997901 4.744336 11.268438 20 6 0 0.109725 6.429049 8.681388 21 6 0 -0.108374 6.398490 10.064205 22 6 0 0.832849 5.843648 10.916344 23 6 0 2.017574 5.316285 10.389619 24 6 0 2.251370 5.349109 9.010543 25 6 0 1.300673 5.902743 8.167339 26 6 0 0.062362 9.652393 2.751288 27 6 0 1.187902 9.325524 1.997069 28 6 0 1.313177 9.799785 0.701512 29 6 0 0.352832 10.600362 0.105775 30 6 0 -0.775719 10.932628 0.846834 31 6 0 -0.899379 10.457755 2.141251 32 1 0 4.042471 11.816332 5.974827 33 1 0 0.795109 12.524387 3.468583 34 1 0 0.904834 7.946726 5.320403 35 1 0 -2.219856 8.957000 4.135843 36 1 0 -2.757761 7.021942 8.945714 37 1 0 -1.011576 6.825577 10.485806 38 1 0 0.658248 5.825440 11.985896 39 1 0 3.170129 4.940693 8.605456 40 1 0 1.475523 5.924492 7.098191 41 1 0 1.961241 8.705541 2.430083 42 1 0 0.485344 10.953934 -0.909443 43 1 0 -1.559059 11.555898 0.432539 44 1 0 -0.946188 11.045210 4.900573 45 1 0 -0.210414 10.061411 6.177542 46 1 0 -0.494605 6.482334 3.614593 47 1 0 -2.270389 6.502825 3.599921 48 1 0 -1.365115 7.426627 2.389919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904184 0.000000 3 F 8.727977 5.419683 0.000000 4 O 4.649213 4.244128 4.789897 0.000000 5 N 5.471819 3.866162 5.515433 2.843452 0.000000 6 N 5.993345 5.175610 6.092808 3.092530 1.352354 7 N 7.660573 5.274937 5.430533 4.464107 2.190560 8 N 2.553191 5.243554 7.421376 2.764494 4.375327 9 N 9.348859 12.642979 13.126399 8.980490 10.104980 10 C 7.268738 5.814359 5.997274 4.048146 2.083752 11 C 6.607305 3.970446 5.091865 3.779840 1.344194 12 C 4.096468 3.020947 5.802447 2.419219 1.447643 13 C 4.035586 2.884035 4.879452 1.404454 2.488590 14 C 2.848895 2.997905 5.891269 2.441304 3.846266 15 C 3.717669 3.809006 5.631791 2.953847 5.045639 16 C 1.733275 4.215175 7.178952 2.944321 4.279870 17 C 1.718019 6.318582 9.539323 4.985398 5.939684 18 C 2.539617 6.326709 8.790649 4.078065 5.342798 19 C 8.191621 11.531842 12.233279 7.951453 9.113808 20 C 3.986084 7.607049 9.482336 4.744824 6.035338 21 C 4.704322 8.679843 10.820141 6.054622 7.004489 22 C 6.078632 9.902089 11.610833 6.935459 7.902957 23 C 6.760631 10.171907 11.196133 6.737240 7.950836 24 C 6.292513 9.279618 9.909454 5.591371 7.111805 25 C 4.975492 7.966983 8.981408 4.462937 6.105491 26 C 5.265208 2.373903 3.622772 2.358790 2.976338 27 C 6.429390 3.622441 2.346914 2.646261 3.596914 28 C 7.599759 4.074826 1.344865 4.030523 4.596232 29 C 7.843550 3.614760 2.351545 4.944177 5.069136 30 C 6.923821 2.342256 3.608190 4.795845 4.647303 31 C 5.599947 1.354629 4.065339 3.685038 3.638176 32 H 8.069225 6.889174 6.623164 4.774477 3.125341 33 H 6.765713 3.344333 4.896739 4.259921 2.133192 34 H 4.127196 4.781779 5.735771 0.974254 3.238447 35 H 2.848818 2.275520 6.230807 3.357449 4.114836 36 H 2.453915 7.229355 10.618183 6.047947 6.864959 37 H 4.432349 8.683928 11.343153 6.555943 7.250955 38 H 6.777348 10.756434 12.649950 7.952305 8.740691 39 H 7.114983 9.724772 9.754115 5.780379 7.443809 40 H 4.914942 7.361340 7.989461 3.627604 5.629758 41 H 6.571672 4.511218 2.587097 2.247695 3.718833 42 H 8.877730 4.500897 2.596493 5.987600 6.031025 43 H 7.363168 2.555091 4.506518 5.765268 5.380780 44 H 4.130986 2.333228 6.146288 3.360542 2.075370 45 H 3.541919 3.867894 6.737293 2.709458 2.045850 46 H 4.208309 4.652233 5.517098 2.615922 5.170012 47 H 3.467218 4.384641 6.609594 3.938418 5.954730 48 H 4.613179 3.474721 4.914520 3.348136 5.237625 6 7 8 9 10 6 N 0.000000 7 N 2.261279 0.000000 8 N 4.472927 6.431716 0.000000 9 N 9.128757 11.227092 7.624313 0.000000 10 C 1.320052 1.359437 5.759293 9.917132 0.000000 11 C 2.203415 1.321498 5.649758 11.283579 2.088219 12 C 2.438198 3.602022 3.345460 9.962276 3.474981 13 C 3.300617 4.375976 2.955624 9.967434 4.273113 14 C 4.630476 5.868201 2.474337 10.036657 5.726750 15 C 5.748338 6.878679 3.182370 10.375334 6.761149 16 C 4.756861 6.436708 1.302944 8.885050 6.015729 17 C 6.083528 8.071543 2.305144 7.760251 7.401617 18 C 5.280599 7.384522 1.379651 6.862052 6.587635 19 C 8.206477 10.360727 6.482057 1.159855 9.079952 20 C 5.645231 7.872716 2.463315 5.387461 6.876013 21 C 6.530256 8.781346 3.726328 4.831188 7.723127 22 C 7.237650 9.493101 4.871028 3.508672 8.324771 23 C 7.161656 9.377060 5.079532 2.595296 8.154360 24 C 6.362056 8.529075 4.247530 3.509302 7.352473 25 C 5.552807 7.737943 2.868469 4.832051 6.672917 26 C 3.993362 4.276003 4.420631 11.308377 4.589956 27 C 4.333435 4.331890 5.187499 11.482129 4.665322 28 C 5.395254 4.861579 6.538569 12.796633 5.476296 29 C 6.089093 5.319161 7.208898 13.881642 6.153819 30 C 5.852926 5.269833 6.681973 13.747453 6.096628 31 C 4.873534 4.766874 5.351287 12.526095 5.363406 32 H 2.099281 2.151352 6.393234 9.637234 1.080833 33 H 3.231574 2.148732 6.123889 12.219931 3.147811 34 H 3.266168 5.015264 1.926406 8.129310 4.388811 35 H 5.106402 6.101167 3.316511 10.930753 6.141690 36 H 6.955261 8.969387 3.347915 7.718580 8.262494 37 H 6.895690 9.101063 4.065790 5.634851 8.113781 38 H 8.056144 10.295400 5.827858 3.491249 9.113302 39 H 6.623117 8.677186 4.887645 3.492333 7.491425 40 H 5.164935 7.235295 2.525442 5.645585 6.255554 41 H 4.126170 4.411375 4.937732 10.681141 4.472431 42 H 7.025136 6.025930 8.283610 14.884135 6.961515 43 H 6.651973 5.947213 7.440766 14.657179 6.870101 44 H 3.262605 3.968871 4.036962 10.875201 4.124906 45 H 2.522289 4.196044 2.737327 9.113526 3.755943 46 H 5.645095 6.909891 3.002287 9.651693 6.642948 47 H 6.656233 7.875435 3.486637 10.576442 7.732219 48 H 6.074771 6.861080 4.184882 11.331626 6.938868 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345965 1.553554 0.000000 14 C 4.760579 2.549283 1.563838 0.000000 15 C 5.839117 3.921333 2.560266 1.535519 0.000000 16 C 5.442980 2.968029 2.521205 1.506475 2.487527 17 C 7.220724 4.774893 4.810234 3.917139 4.683988 18 C 6.668075 4.355202 4.256227 3.668894 4.359735 19 C 10.329574 8.891774 8.888926 8.909394 9.277242 20 C 7.372025 5.318650 5.261192 4.931403 5.495190 21 C 8.340632 6.338550 6.491880 6.137542 6.787173 22 C 9.211407 7.410127 7.553928 7.334016 7.902620 23 C 9.214793 7.603497 7.587642 7.528110 7.942660 24 C 8.347675 6.779746 6.569651 6.589194 6.879374 25 C 7.383574 5.594568 5.322105 5.229821 5.568273 26 C 3.218303 2.512404 1.526217 2.538108 3.003530 27 C 3.605541 3.567719 2.533142 3.629282 3.682374 28 C 4.237226 4.702492 3.806441 4.778998 4.685050 29 C 4.539639 5.064342 4.351015 5.133833 5.126210 30 C 4.232653 4.383399 3.849074 4.427652 4.658891 31 C 3.575719 3.107889 2.563002 3.125113 3.625080 32 H 3.131862 4.461620 5.200910 6.636295 7.615674 33 H 1.080480 2.854955 3.538764 4.813033 5.838124 34 H 4.374226 2.655152 1.924548 2.488243 3.076111 35 H 4.872938 2.750079 2.166482 1.092115 2.154509 36 H 8.144707 5.732905 5.869259 4.953812 5.683897 37 H 8.578825 6.487863 6.781107 6.303467 7.067104 38 H 10.039093 8.262447 8.510316 8.263407 8.883024 39 H 8.601201 7.242976 6.914356 7.064446 7.216465 40 H 6.851094 5.129062 4.619169 4.608363 4.789617 41 H 3.912406 3.807785 2.725388 3.871188 3.833226 42 H 5.363124 6.108917 5.433869 6.185493 6.094085 43 H 4.887563 5.066481 4.698362 5.102229 5.371920 44 H 2.733821 1.090371 2.190337 2.807992 4.226893 45 H 3.309074 1.090316 2.180511 2.761828 4.198606 46 H 6.023223 4.220487 2.781755 2.169499 1.092029 47 H 6.795339 4.715408 3.510910 2.171543 1.092350 48 H 5.800459 4.242388 2.824855 2.173986 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431314 0.000000 18 C 2.226556 1.365990 0.000000 19 C 7.734898 6.613661 5.702201 0.000000 20 C 3.596567 2.537509 1.474677 4.227606 0.000000 21 C 4.716934 3.034775 2.503543 3.719590 1.400245 22 C 5.972913 4.411625 3.775457 2.453551 2.420874 23 C 6.316438 5.202717 4.266768 1.435440 2.792165 24 C 5.538462 4.939337 3.764792 2.453803 2.421003 25 C 4.155848 3.756623 2.486846 3.720122 1.399857 26 C 3.866640 6.243147 5.748619 10.259058 6.749687 27 C 4.882222 7.240962 6.555083 10.498651 7.364248 28 C 6.137907 8.534830 7.909126 11.834517 8.745775 29 C 6.585750 8.991427 8.551419 12.880003 9.539397 30 C 5.874199 8.214125 7.955385 12.694290 9.080004 31 C 4.527791 6.848298 6.598254 11.451529 7.747397 32 H 6.811810 8.020861 7.118469 8.895312 7.198249 33 H 5.697796 7.609197 7.193377 11.234733 8.049611 34 H 2.453201 4.195496 3.175716 7.072153 3.772500 35 H 2.120042 4.267278 4.329100 9.790069 5.699076 36 H 3.489719 1.079778 2.208764 6.611368 2.940046 37 H 4.822885 2.753559 2.729210 4.584756 2.161129 38 H 6.859529 5.077136 4.648617 2.675352 3.403674 39 H 6.179902 5.875678 4.633376 2.675760 3.403974 40 H 3.778609 4.023005 2.686493 4.593623 2.150928 41 H 4.904137 7.143567 6.283640 9.740756 6.905747 42 H 7.650946 10.059241 9.629266 13.898663 10.611301 43 H 6.517796 8.773184 8.654898 13.586021 9.854589 44 H 3.356443 5.095841 4.951348 9.788083 6.059576 45 H 2.579357 3.930799 3.508948 8.030056 4.423323 46 H 2.771819 4.805840 4.202498 8.590668 5.102985 47 H 2.697447 4.501048 4.416760 9.468544 5.611746 48 H 3.440362 5.716478 5.412552 10.249814 6.538569 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407638 1.399688 0.000000 24 C 2.789229 2.426695 1.399139 0.000000 25 C 2.414390 2.789154 2.407574 1.386120 0.000000 26 C 8.005985 9.042584 8.998266 7.904953 6.702753 27 C 8.679087 9.581388 9.337947 8.132137 7.056938 28 C 10.062288 10.964694 10.698475 9.472524 8.421737 29 C 10.818446 11.820539 11.681194 10.510708 9.378424 30 C 10.293867 11.396501 11.419744 10.343360 9.121455 31 C 8.937367 10.064435 10.147853 9.122097 7.867789 32 H 7.956478 8.390067 8.114260 7.365364 6.877143 33 H 9.046830 10.005141 10.067368 9.182517 8.135113 34 H 5.091884 5.978517 5.818450 4.709342 3.526981 35 H 6.793365 8.061462 8.385723 7.534683 6.162432 36 H 2.942612 4.261952 5.272377 5.281474 4.281280 37 H 1.084401 2.133413 3.385701 3.873394 3.401971 38 H 2.146856 1.083863 2.157569 3.408468 3.872992 39 H 3.873203 3.408579 2.157010 1.083982 2.147639 40 H 3.395680 3.872707 3.390758 2.142451 1.083570 41 H 8.239273 9.026645 8.651269 7.392717 6.419356 42 H 11.896450 12.887397 12.720048 11.529918 10.419561 43 H 11.021449 12.176255 12.282855 11.252810 9.998167 44 H 6.996931 8.149277 8.469599 7.717629 6.493467 45 H 5.341681 6.429165 6.724712 6.024289 4.851514 46 H 6.461710 7.448867 7.319269 6.159614 4.928128 47 H 6.817050 7.974625 8.117544 7.145082 5.828713 48 H 7.844178 8.946328 8.938195 7.824813 6.542723 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405794 1.385310 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443016 2.785971 2.380744 1.390395 0.000000 31 C 1.394883 2.378966 2.720510 2.394061 1.384309 32 H 5.560136 5.493200 6.270834 7.038309 7.091699 33 H 3.049554 3.542932 3.917721 3.899481 3.445978 34 H 3.196782 3.609122 4.993469 5.876975 5.634953 35 H 2.758456 4.040171 4.998724 5.055770 4.099539 36 H 7.296799 8.316154 9.604989 10.031221 9.209442 37 H 8.304637 9.118448 10.487268 11.129045 10.480137 38 H 10.013922 10.597537 11.981723 12.807437 12.337680 39 H 8.132012 8.174762 9.462102 10.593091 10.567365 40 H 5.898291 6.137686 7.480759 8.486346 8.320395 41 H 2.146030 1.081634 2.146000 3.402901 3.867499 42 H 3.908180 3.404866 2.147683 1.083162 2.162231 43 H 3.410122 3.868865 3.377280 2.162210 1.083387 44 H 2.752551 3.992744 4.928279 4.987527 4.058883 45 H 3.461346 4.469135 5.690051 6.121606 5.430933 46 H 3.332383 3.678443 4.770701 5.476140 5.248298 47 H 4.010197 4.743052 5.666803 5.990004 5.425558 48 H 2.668766 3.205938 3.956747 4.270978 3.875635 31 32 33 34 35 31 C 0.000000 32 H 6.400306 0.000000 33 H 2.983968 4.162687 0.000000 34 H 4.434801 5.024628 4.939256 0.000000 35 H 2.823884 7.125615 4.718209 3.491064 0.000000 36 H 7.845962 8.834903 8.538077 5.235714 5.212356 37 H 9.101478 8.414271 9.218566 5.622365 6.806242 38 H 10.990978 9.136559 10.836939 6.999247 8.928241 39 H 9.422569 7.413204 9.462589 4.995935 8.072181 40 H 7.124738 6.524182 7.562779 2.752389 5.623828 41 H 3.367020 5.154973 4.125764 3.169503 4.522656 42 H 3.386795 7.796797 4.661479 6.930386 6.063065 43 H 2.135601 7.884283 3.962025 6.556531 4.572240 44 H 2.821552 5.160947 2.696419 3.633613 2.562746 45 H 4.113807 4.605201 3.796812 2.539755 3.070198 46 H 4.258938 7.389674 6.179893 2.648143 3.061399 47 H 4.432703 8.586369 6.758234 3.889338 2.512517 48 H 3.076766 7.833458 5.640677 3.743115 2.474040 36 37 38 39 40 36 H 0.000000 37 H 2.336579 0.000000 38 H 4.726885 2.457409 0.000000 39 H 6.291840 4.957334 4.303452 0.000000 40 H 4.747466 4.298087 4.956553 2.472124 0.000000 41 H 8.219303 8.790141 10.065105 7.332852 5.455400 42 H 11.095152 12.212116 13.878801 11.571535 9.507783 43 H 9.719454 11.124021 13.085666 11.529211 9.238632 44 H 5.985954 7.000315 8.945503 8.242290 6.075851 45 H 4.836334 5.447350 7.241202 6.598832 4.561148 46 H 5.816692 6.899177 8.475806 6.380881 4.040797 47 H 5.393007 7.007438 8.908443 7.556115 5.157928 48 H 6.714289 8.125862 9.936829 8.085864 5.700303 41 42 43 44 45 41 H 0.000000 42 H 4.287887 0.000000 43 H 4.950478 2.518504 0.000000 44 H 4.475546 5.984471 4.538694 0.000000 45 H 4.538492 7.176770 6.087478 1.771969 0.000000 46 H 3.518080 6.436024 6.082728 4.762091 4.411265 47 H 4.911942 6.909471 6.005984 4.906982 4.852954 48 H 3.563970 5.172222 4.573820 4.424142 4.756207 46 47 48 46 H 0.000000 47 H 1.775963 0.000000 48 H 1.774627 1.771167 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319152 0.0729742 0.0655468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4813822053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4389259195 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000064 -0.000021 0.000015 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 913. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2928 901. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000178 0.000000397 0.000001108 2 9 -0.000000413 0.000001563 0.000002925 3 9 -0.000001779 -0.000000821 -0.000000377 4 8 0.000000354 0.000001156 -0.000004149 5 7 -0.000002292 0.000000002 -0.000001655 6 7 0.000002953 -0.000000299 -0.000010083 7 7 0.000001718 -0.000005925 -0.000002948 8 7 -0.000005698 -0.000002514 0.000003705 9 7 0.000000289 -0.000003778 -0.000004566 10 6 0.000007660 0.000002214 0.000009809 11 6 -0.000002423 -0.000002388 0.000002230 12 6 -0.000000182 0.000002800 0.000000353 13 6 0.000003133 0.000000593 -0.000000005 14 6 0.000000408 0.000002790 -0.000002025 15 6 -0.000002577 0.000001904 0.000001782 16 6 0.000000476 0.000001761 0.000000585 17 6 -0.000000421 0.000003075 0.000002052 18 6 0.000001874 -0.000000558 -0.000002918 19 6 -0.000000184 -0.000000786 0.000004647 20 6 0.000000220 0.000000829 -0.000000277 21 6 0.000000763 -0.000002888 -0.000001323 22 6 0.000001561 -0.000000027 -0.000000253 23 6 -0.000000835 -0.000003495 -0.000003512 24 6 -0.000002022 -0.000002696 -0.000000641 25 6 0.000000324 0.000003093 -0.000001181 26 6 -0.000000817 0.000002285 -0.000000329 27 6 -0.000001676 0.000000119 -0.000001288 28 6 -0.000001430 0.000000262 -0.000000587 29 6 -0.000000369 0.000001430 0.000000394 30 6 0.000000211 0.000001301 0.000000609 31 6 0.000001228 -0.000000921 -0.000000106 32 1 0.000003982 -0.000002231 -0.000000936 33 1 0.000003125 -0.000000962 0.000001675 34 1 -0.000001431 -0.000001056 0.000001395 35 1 -0.000000402 0.000002108 0.000000159 36 1 0.000000069 0.000001286 0.000000770 37 1 0.000002016 -0.000000234 0.000000648 38 1 0.000001739 -0.000001364 -0.000000840 39 1 -0.000001111 -0.000002581 -0.000000910 40 1 -0.000001940 -0.000002187 -0.000000035 41 1 -0.000001135 -0.000000512 -0.000000322 42 1 -0.000000798 0.000000377 0.000000586 43 1 -0.000000423 0.000001761 0.000001579 44 1 0.000000114 -0.000000414 0.000001284 45 1 0.000001239 0.000001313 0.000000870 46 1 -0.000000945 0.000000607 0.000000065 47 1 -0.000002215 0.000001510 0.000000612 48 1 -0.000001761 0.000002101 0.000001424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010083 RMS 0.000002281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007343 RMS 0.000001424 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 DE= 1.39D-09 DEPred=-3.46D-11 R=-4.01D+01 Trust test=-4.01D+01 RLast= 3.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 1 Eigenvalues --- 0.00000 0.00156 0.00266 0.00386 0.00526 Eigenvalues --- 0.00695 0.00850 0.01176 0.01286 0.01317 Eigenvalues --- 0.01408 0.01642 0.01784 0.01827 0.01955 Eigenvalues --- 0.01988 0.02040 0.02079 0.02126 0.02165 Eigenvalues --- 0.02179 0.02201 0.02221 0.02228 0.02270 Eigenvalues --- 0.02296 0.02356 0.02356 0.02498 0.02660 Eigenvalues --- 0.02894 0.03281 0.03433 0.03922 0.04279 Eigenvalues --- 0.04747 0.04954 0.05059 0.05240 0.05453 Eigenvalues --- 0.05576 0.05945 0.06474 0.06628 0.06813 Eigenvalues --- 0.07633 0.08078 0.08823 0.09167 0.10940 Eigenvalues --- 0.12490 0.12650 0.13378 0.14210 0.14677 Eigenvalues --- 0.15077 0.15308 0.15476 0.15735 0.15777 Eigenvalues --- 0.15847 0.15942 0.15999 0.16218 0.16708 Eigenvalues --- 0.16909 0.17341 0.18320 0.18628 0.19506 Eigenvalues --- 0.20937 0.21322 0.21744 0.22122 0.22284 Eigenvalues --- 0.22596 0.23130 0.23459 0.23857 0.24068 Eigenvalues --- 0.24244 0.24856 0.25131 0.26439 0.26910 Eigenvalues --- 0.27361 0.28174 0.28853 0.30114 0.30835 Eigenvalues --- 0.31813 0.32296 0.32598 0.32952 0.33446 Eigenvalues --- 0.33926 0.34413 0.34487 0.34569 0.34856 Eigenvalues --- 0.35181 0.35322 0.35450 0.35513 0.35567 Eigenvalues --- 0.35573 0.35670 0.35801 0.36242 0.36295 Eigenvalues --- 0.36535 0.37217 0.37902 0.39191 0.40049 Eigenvalues --- 0.40715 0.42082 0.43291 0.43309 0.44648 Eigenvalues --- 0.45267 0.45805 0.46721 0.47220 0.47307 Eigenvalues --- 0.47860 0.48483 0.48828 0.49042 0.49785 Eigenvalues --- 0.50346 0.52721 0.54298 0.54876 0.59310 Eigenvalues --- 0.62350 0.64091 1.26213 Eigenvalue 1 is 4.47D-06 Eigenvector: D76 D75 D74 D73 D65 1 -0.39922 -0.38001 -0.35696 -0.33775 0.22176 D67 D63 D66 D68 D64 1 0.21831 0.21828 0.18573 0.18228 0.18224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 108 107 106 105 104 RFO step: Lambda=-9.82011862D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00946 0.43732 0.00415 0.41530 0.13377 Iteration 1 RMS(Cart)= 0.00006478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27541 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84107 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54016 0.00000 -0.00001 0.00000 -0.00001 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 -0.00001 0.00000 -0.00001 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 -0.00001 0.00000 -0.00001 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00001 0.00000 0.00001 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00001 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86068 0.00000 0.00000 0.00000 -0.00001 1.86067 A3 1.91280 0.00000 -0.00001 0.00000 -0.00001 1.91279 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25556 0.00000 0.00001 0.00000 0.00001 2.25557 A6 1.78835 0.00001 0.00002 0.00000 0.00002 1.78837 A7 1.78571 0.00000 0.00001 0.00000 0.00001 1.78571 A8 1.95767 0.00000 0.00001 0.00000 0.00001 1.95768 A9 2.00897 -0.00001 -0.00002 0.00000 -0.00002 2.00895 A10 2.12275 0.00000 0.00001 0.00000 0.00001 2.12276 A11 2.15145 0.00000 0.00001 0.00000 0.00001 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90066 0.00000 0.00002 0.00000 0.00002 1.90068 A17 1.86025 0.00000 -0.00001 0.00000 -0.00001 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91786 0.00000 0.00001 0.00000 0.00001 1.91787 A20 1.89711 0.00000 -0.00001 0.00000 -0.00001 1.89710 A21 1.91355 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00001 0.00000 0.00001 1.86962 A24 1.91501 0.00000 0.00001 0.00000 0.00001 1.91502 A25 1.90808 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92755 0.00000 -0.00001 0.00000 -0.00001 1.92753 A27 1.94412 0.00000 -0.00001 0.00000 -0.00001 1.94411 A28 1.92662 0.00001 0.00001 0.00000 0.00001 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91485 0.00000 -0.00001 0.00000 -0.00001 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92532 0.00000 0.00001 0.00000 0.00001 1.92533 A35 1.92877 0.00000 -0.00001 0.00000 -0.00001 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98478 0.00000 -0.00001 0.00000 -0.00001 1.98477 A40 2.14635 0.00000 0.00001 0.00000 0.00000 2.14636 A41 2.15196 0.00000 0.00000 0.00000 0.00000 2.15197 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00001 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 -0.00001 0.00000 -0.00001 2.07939 A51 2.10630 0.00000 0.00001 0.00000 0.00001 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07646 0.00000 -0.00001 0.00000 -0.00001 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09922 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09598 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08789 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09571 0.00000 -0.00001 0.00000 -0.00001 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14143 0.00001 0.00006 0.00000 0.00006 3.14149 A85 3.14189 0.00000 0.00001 0.00000 0.00002 3.14191 D1 0.00023 0.00000 0.00002 0.00000 0.00002 0.00025 D2 3.12760 0.00000 0.00003 0.00000 0.00002 3.12763 D3 0.00809 0.00000 -0.00002 0.00000 -0.00002 0.00807 D4 -3.11308 0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.26404 0.00000 0.00001 0.00000 0.00001 1.26405 D6 -0.84941 0.00000 0.00000 0.00000 0.00000 -0.84942 D7 -2.95044 0.00000 0.00002 0.00000 0.00001 -2.95043 D8 0.00506 0.00000 0.00003 0.00000 0.00003 0.00509 D9 3.08662 0.00000 0.00002 0.00000 0.00002 3.08664 D10 -0.00610 0.00000 -0.00001 0.00000 0.00000 -0.00610 D11 -3.14017 0.00000 -0.00002 0.00000 -0.00002 -3.14019 D12 -3.08129 0.00000 0.00000 0.00000 0.00001 -3.08128 D13 0.06782 0.00000 -0.00001 0.00000 -0.00001 0.06781 D14 -1.58284 0.00000 0.00000 -0.00001 -0.00001 -1.58285 D15 2.55871 0.00000 0.00000 -0.00001 -0.00001 2.55870 D16 0.51499 0.00000 0.00000 0.00000 -0.00001 0.51498 D17 1.48571 0.00000 -0.00001 -0.00001 -0.00002 1.48569 D18 -0.65592 0.00000 -0.00001 -0.00001 -0.00002 -0.65594 D19 -2.69964 0.00000 -0.00001 -0.00001 -0.00002 -2.69966 D20 -0.00258 0.00000 -0.00004 0.00000 -0.00004 -0.00262 D21 3.13199 0.00000 0.00001 0.00000 0.00001 3.13200 D22 -0.00091 0.00000 0.00004 0.00000 0.00004 -0.00087 D23 -3.13534 0.00000 -0.00001 0.00000 -0.00001 -3.13535 D24 0.00416 0.00000 -0.00002 0.00000 -0.00002 0.00414 D25 3.13788 0.00000 -0.00001 0.00000 0.00000 3.13788 D26 -0.00850 0.00000 -0.00002 0.00000 -0.00002 -0.00852 D27 -3.13582 0.00000 -0.00003 0.00000 -0.00002 -3.13584 D28 0.01514 0.00000 0.00001 0.00000 0.00001 0.01515 D29 -3.13634 0.00000 0.00003 0.00000 0.00003 -3.13631 D30 0.95247 0.00000 -0.00002 0.00000 -0.00002 0.95245 D31 3.07462 0.00000 -0.00002 0.00000 -0.00002 3.07460 D32 -1.09224 0.00000 -0.00003 0.00000 -0.00003 -1.09227 D33 3.07660 0.00000 -0.00001 0.00000 -0.00001 3.07659 D34 -1.08444 0.00000 -0.00001 0.00000 -0.00001 -1.08444 D35 1.03188 0.00000 -0.00002 0.00000 -0.00002 1.03186 D36 -1.11143 0.00000 -0.00001 0.00000 -0.00001 -1.11144 D37 1.01072 0.00000 -0.00001 0.00000 -0.00001 1.01071 D38 3.12704 0.00000 -0.00002 0.00000 -0.00002 3.12702 D39 -1.04227 0.00000 0.00005 0.00000 0.00005 -1.04222 D40 1.08953 0.00000 0.00004 0.00000 0.00004 1.08957 D41 -3.13054 0.00000 0.00005 0.00000 0.00005 -3.13050 D42 3.12833 0.00000 0.00004 0.00000 0.00004 3.12837 D43 -1.02306 0.00000 0.00004 0.00000 0.00004 -1.02303 D44 1.04005 0.00000 0.00005 0.00000 0.00004 1.04009 D45 1.02376 0.00000 0.00005 -0.00001 0.00004 1.02380 D46 -3.12763 0.00000 0.00004 0.00000 0.00004 -3.12759 D47 -1.06452 0.00000 0.00005 0.00000 0.00005 -1.06447 D48 -0.02885 0.00000 0.00001 0.00000 0.00001 -0.02884 D49 -3.13850 0.00000 -0.00002 0.00000 -0.00001 -3.13852 D50 2.04339 0.00000 0.00001 0.00000 0.00002 2.04341 D51 -1.06626 0.00000 -0.00001 0.00000 -0.00001 -1.06627 D52 -2.13109 0.00000 0.00001 0.00000 0.00002 -2.13108 D53 1.04244 0.00000 -0.00001 0.00000 -0.00001 1.04244 D54 1.00703 0.00000 -0.00002 0.00000 -0.00002 1.00701 D55 3.10350 0.00000 -0.00001 0.00000 -0.00001 3.10349 D56 -1.08916 0.00000 -0.00001 0.00000 -0.00001 -1.08917 D57 -1.13156 0.00000 -0.00002 0.00000 -0.00002 -1.13158 D58 0.96491 0.00000 -0.00001 0.00000 -0.00001 0.96490 D59 3.05544 0.00000 -0.00001 0.00000 -0.00001 3.05543 D60 3.08499 0.00000 -0.00002 0.00000 -0.00002 3.08497 D61 -1.10172 0.00000 -0.00001 0.00000 -0.00001 -1.10173 D62 0.98881 0.00000 -0.00001 0.00000 -0.00001 0.98880 D63 2.36973 0.00000 -0.00007 0.00001 -0.00006 2.36967 D64 -0.78743 0.00000 -0.00006 0.00001 -0.00006 -0.78749 D65 -1.76452 0.00000 -0.00007 0.00001 -0.00006 -1.76459 D66 1.36150 0.00000 -0.00007 0.00001 -0.00006 1.36143 D67 0.30971 0.00000 -0.00008 0.00001 -0.00007 0.30964 D68 -2.84746 0.00000 -0.00007 0.00001 -0.00007 -2.84752 D69 -0.01467 0.00000 0.00001 0.00000 0.00001 -0.01466 D70 3.13766 0.00000 -0.00002 0.00000 -0.00002 3.13764 D71 3.10445 0.00000 -0.00001 0.00000 -0.00001 3.10444 D72 -0.02641 0.00000 -0.00004 0.00000 -0.00004 -0.02645 D73 2.83199 0.00000 0.00000 0.00000 0.00000 2.83199 D74 -0.30739 0.00000 0.00000 0.00000 -0.00001 -0.30740 D75 -0.32083 0.00000 0.00003 0.00000 0.00003 -0.32080 D76 2.82298 0.00000 0.00002 0.00000 0.00002 2.82300 D77 3.13255 0.00000 0.00002 0.00000 0.00002 3.13257 D78 -0.02757 0.00000 -0.00001 0.00000 -0.00001 -0.02757 D79 -0.01124 0.00000 0.00002 0.00000 0.00002 -0.01122 D80 3.11183 0.00000 0.00000 0.00000 0.00000 3.11183 D81 -3.13623 0.00000 0.00002 0.00000 0.00002 -3.13621 D82 -0.00109 0.00000 -0.00003 0.00000 -0.00003 -0.00112 D83 0.00753 0.00000 0.00001 0.00000 0.00001 0.00755 D84 -3.14051 0.00000 -0.00003 0.00000 -0.00003 -3.14055 D85 0.00731 0.00000 -0.00003 0.00000 -0.00003 0.00728 D86 3.13923 0.00000 -0.00002 0.00000 -0.00002 3.13921 D87 -3.11600 0.00000 -0.00001 0.00000 -0.00001 -3.11601 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13800 0.00000 -0.00001 0.00000 -0.00001 3.13799 D90 0.00040 0.00000 0.00001 0.00000 0.00001 0.00041 D91 0.00606 0.00000 -0.00002 0.00000 -0.00002 0.00604 D92 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14155 0.00000 0.00004 0.00000 0.00004 3.14158 D94 0.00312 0.00000 0.00003 0.00000 0.00003 0.00315 D95 -0.00404 0.00000 0.00002 0.00000 0.00002 -0.00403 D96 3.14072 0.00000 0.00001 0.00000 0.00001 3.14073 D97 0.00002 0.00000 -0.00003 0.00000 -0.00003 -0.00001 D98 -3.13510 0.00000 0.00001 0.00000 0.00001 -3.13508 D99 3.13843 0.00000 -0.00002 0.00000 -0.00002 3.13841 D100 0.00332 0.00000 0.00002 0.00000 0.00002 0.00334 D101 -3.10962 0.00000 -0.00001 0.00000 -0.00001 -3.10964 D102 0.02720 0.00000 -0.00002 0.00000 -0.00001 0.02718 D103 0.00174 0.00000 0.00001 0.00000 0.00001 0.00175 D104 3.13856 0.00000 0.00001 0.00000 0.00001 3.13857 D105 -0.02219 0.00000 0.00002 0.00000 0.00002 -0.02217 D106 3.10869 0.00000 0.00001 0.00000 0.00001 3.10869 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 -0.00001 0.00000 -0.00001 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14042 0.00000 -0.00001 0.00000 -0.00001 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00082 0.00000 -0.00001 0.00000 -0.00001 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14115 0.00000 0.00001 0.00000 0.00001 3.14116 D119 -3.14034 0.00000 -0.00001 0.00000 -0.00001 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00071 0.00000 0.00001 0.00000 0.00001 0.00072 D123 -0.00873 0.00000 -0.00001 0.00000 -0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-1.374151D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927622 6.677162 2 9 0 -2.007185 10.812285 2.835667 3 9 0 2.411857 9.469690 -0.000256 4 8 0 1.072977 8.393453 4.471025 5 7 0 1.117294 11.169559 5.084517 6 7 0 2.151591 10.906403 5.915083 7 7 0 2.699990 12.550442 4.462595 8 7 0 -0.511362 7.358189 6.486198 9 7 0 3.789786 4.282020 11.978690 10 6 0 3.071521 11.759013 5.503596 11 6 0 1.464424 12.145015 4.227294 12 6 0 -0.104903 10.396114 5.145250 13 6 0 -0.064512 9.169015 4.193341 14 6 0 -1.365195 8.319390 4.372097 15 6 0 -1.373710 7.104181 3.433478 16 6 0 -1.499355 7.859262 5.800298 17 6 0 -2.209257 7.235641 8.040486 18 6 0 -0.890930 7.007119 7.765301 19 6 0 2.997869 4.744372 11.268505 20 6 0 0.109710 6.429039 8.681392 21 6 0 -0.108388 6.398518 10.064211 22 6 0 0.832831 5.843701 10.916370 23 6 0 2.017540 5.316288 10.389664 24 6 0 2.251327 5.349051 9.010585 25 6 0 1.300648 5.902694 8.167363 26 6 0 0.062354 9.652421 2.751272 27 6 0 1.187877 9.325573 1.997017 28 6 0 1.313106 9.799845 0.701460 29 6 0 0.352733 10.600414 0.105758 30 6 0 -0.775805 10.932651 0.846851 31 6 0 -0.899420 10.457762 2.141265 32 1 0 4.042501 11.816294 5.974892 33 1 0 0.795179 12.524364 3.468586 34 1 0 0.904882 7.946724 5.320348 35 1 0 -2.219823 8.956951 4.135786 36 1 0 -2.757769 7.022013 8.945703 37 1 0 -1.011578 6.825635 10.485806 38 1 0 0.658239 5.825542 11.985924 39 1 0 3.170070 4.940588 8.605512 40 1 0 1.475489 5.924383 7.098214 41 1 0 1.961237 8.705600 2.430007 42 1 0 0.485212 10.953992 -0.909461 43 1 0 -1.559172 11.555907 0.432586 44 1 0 -0.946179 11.045193 4.900586 45 1 0 -0.210392 10.061392 6.177539 46 1 0 -0.494485 6.482336 3.614593 47 1 0 -2.270273 6.502759 3.599896 48 1 0 -1.365014 7.426590 2.389904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904081 0.000000 3 F 8.727962 5.419683 0.000000 4 O 4.649239 4.244119 4.789910 0.000000 5 N 5.471782 3.866180 5.515466 2.843431 0.000000 6 N 5.993306 5.175624 6.092874 3.092511 1.352354 7 N 7.660535 5.274996 5.430571 4.464056 2.190559 8 N 2.553187 5.243534 7.421437 2.764566 4.375360 9 N 9.348875 12.642947 13.126528 8.980533 10.104950 10 C 7.268704 5.814413 5.997378 4.048132 2.083767 11 C 6.607271 3.970500 5.091873 3.779795 1.344190 12 C 4.096432 3.020936 5.802463 2.419221 1.447644 13 C 4.035579 2.884025 4.879453 1.404452 2.488581 14 C 2.848902 2.997882 5.891247 2.441303 3.846266 15 C 3.717705 3.809030 5.631756 2.953812 5.045625 16 C 1.733277 4.215125 7.178962 2.944355 4.279867 17 C 1.718019 6.318494 9.539350 4.985443 5.939647 18 C 2.539618 6.326659 8.790707 4.078126 5.342797 19 C 8.191633 11.531822 12.233439 7.951525 9.113798 20 C 3.986087 7.607010 9.482429 4.744892 6.035335 21 C 4.704326 8.679783 10.820223 6.054678 7.004461 22 C 6.078638 9.902034 11.610936 6.935516 7.902923 23 C 6.760641 10.171887 11.196279 6.737317 7.950837 24 C 6.292521 9.279626 9.909626 5.591466 7.111846 25 C 4.975501 7.966984 8.981550 4.463030 6.105524 26 C 5.265182 2.373900 3.622770 2.358794 2.976347 27 C 6.429382 3.622440 2.346912 2.646273 3.596932 28 C 7.599733 4.074826 1.344865 4.030535 4.596264 29 C 7.843497 3.614762 2.351546 4.944186 5.069173 30 C 6.923746 2.342259 3.608190 4.795848 4.647340 31 C 5.599879 1.354631 4.065336 3.685037 3.638203 32 H 8.069192 6.889229 6.623288 4.774466 3.125358 33 H 6.765690 3.344405 4.896688 4.259868 2.133187 34 H 4.127231 4.781760 5.735785 0.974256 3.238426 35 H 2.848818 2.275476 6.230747 3.357447 4.114861 36 H 2.453914 7.229252 10.618208 6.047992 6.864912 37 H 4.432357 8.683850 11.343211 6.555991 7.250910 38 H 6.777354 10.756361 12.650039 7.952351 8.740633 39 H 7.114994 9.724810 9.754327 5.780490 7.443882 40 H 4.914954 7.361380 7.989634 3.627733 5.629844 41 H 6.571688 4.511215 2.587097 2.247709 3.718838 42 H 8.877672 4.500901 2.596492 5.987608 6.031067 43 H 7.363068 2.555090 4.506520 5.765267 5.380818 44 H 4.130927 2.333211 6.146289 3.360541 2.075384 45 H 3.541887 3.867870 6.737318 2.709474 2.045846 46 H 4.208358 4.652253 5.517086 2.615872 5.169969 47 H 3.467275 4.384664 6.609547 3.938390 5.954724 48 H 4.613203 3.474769 4.914456 3.348087 5.237615 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472954 6.431737 0.000000 9 N 9.128716 11.227027 7.624314 0.000000 10 C 1.320052 1.359440 5.759324 9.917064 0.000000 11 C 2.203405 1.321499 5.649786 11.283534 2.088230 12 C 2.438197 3.602023 3.345495 9.962261 3.474993 13 C 3.300609 4.375958 2.955665 9.967446 4.273120 14 C 4.630467 5.868196 2.474340 10.036655 5.726757 15 C 5.748304 6.878653 3.182335 10.375303 6.761133 16 C 4.756853 6.436701 1.302944 8.885055 6.015729 17 C 6.083488 8.071500 2.305141 7.760273 7.401575 18 C 5.280592 7.384511 1.379648 6.862063 6.587626 19 C 8.206457 10.360689 6.482069 1.159855 9.079912 20 C 5.645222 7.872698 2.463317 5.387469 6.875997 21 C 6.530221 8.781301 3.726330 4.831206 7.723078 22 C 7.237606 9.493042 4.871032 3.508697 8.324708 23 C 7.161650 9.377039 5.079543 2.595297 8.154339 24 C 6.362093 8.529099 4.247542 3.509282 7.352503 25 C 5.552834 7.737959 2.868478 4.832039 6.672939 26 C 3.993380 4.276012 4.420670 11.308412 4.590000 27 C 4.333475 4.331898 5.187558 11.482210 4.665387 28 C 5.395312 4.861622 6.538620 12.796727 5.476392 29 C 6.089152 5.319234 7.208931 13.881712 6.153926 30 C 5.852975 5.269915 6.681987 13.747485 6.096726 31 C 4.873566 4.766931 5.351297 12.526107 5.363478 32 H 2.099290 2.151360 6.393262 9.637154 1.080834 33 H 3.231563 2.148730 6.123920 12.219892 3.147818 34 H 3.266143 5.015214 1.926480 8.129344 4.388787 35 H 5.106420 6.101192 3.316521 10.930760 6.141724 36 H 6.955211 8.969332 3.347914 7.718617 8.262438 37 H 6.895637 9.101001 4.065796 5.634871 8.113712 38 H 8.056075 10.295314 5.827861 3.491289 9.113209 39 H 6.623190 8.677247 4.887662 3.492289 7.491496 40 H 5.165020 7.235367 2.525458 5.645562 6.255640 41 H 4.126199 4.411347 4.937808 10.681245 4.472473 42 H 7.025204 6.026017 8.283642 14.884215 6.961634 43 H 6.652022 5.947313 7.440763 14.657192 6.870205 44 H 3.262614 3.968898 4.036983 10.875175 4.124932 45 H 2.522279 4.196037 2.737363 9.113501 3.755938 46 H 5.645028 6.909826 3.002252 9.651657 6.642895 47 H 6.656204 7.875419 3.486584 10.576398 7.732208 48 H 6.074742 6.861061 4.184856 11.331597 6.938862 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345949 1.553555 0.000000 14 C 4.760580 2.549291 1.563840 0.000000 15 C 5.839106 3.921333 2.560260 1.535516 0.000000 16 C 5.442978 2.968030 2.521218 1.506478 2.487523 17 C 7.220687 4.774860 4.810238 3.917146 4.684009 18 C 6.668071 4.355203 4.256250 3.668899 4.359723 19 C 10.329552 8.891774 8.888959 8.909407 9.277233 20 C 7.372017 5.318651 5.261219 4.931409 5.495175 21 C 8.340597 6.338530 6.491894 6.137546 6.787166 22 C 9.211363 7.410103 7.553943 7.334021 7.902613 23 C 9.214785 7.603504 7.587679 7.528123 7.942648 24 C 8.347707 6.779784 6.569708 6.589212 6.879352 25 C 7.383599 5.594601 5.322158 5.229836 5.568252 26 C 3.218302 2.512406 1.526217 2.538098 3.003533 27 C 3.605533 3.567731 2.533146 3.629268 3.682354 28 C 4.237242 4.702505 3.806443 4.778977 4.685030 29 C 4.539681 5.064350 4.351015 5.133809 5.126204 30 C 4.232712 4.383403 3.849071 4.427627 4.658897 31 C 3.575765 3.107890 2.562997 3.125091 3.625089 32 H 3.131874 4.461634 5.200919 6.636299 7.615650 33 H 1.080478 2.854960 3.538743 4.813040 5.838124 34 H 4.374187 2.655153 1.924543 2.488235 3.076059 35 H 4.872967 2.750108 2.166484 1.092115 2.154507 36 H 8.144658 5.732861 5.869259 4.953819 5.683924 37 H 8.578774 6.487829 6.781112 6.303474 7.067111 38 H 10.039024 8.262405 8.510319 8.263409 8.883021 39 H 8.601267 7.243040 6.914432 7.064471 7.216440 40 H 6.851173 5.129140 4.619256 4.608390 4.789587 41 H 3.912370 3.807797 2.725391 3.871179 3.833193 42 H 5.363175 6.108927 5.433869 6.185466 6.094075 43 H 4.887637 5.066480 4.698355 5.102197 5.371928 44 H 2.733850 1.090371 2.190337 2.808002 4.226909 45 H 3.309072 1.090316 2.180518 2.761840 4.198604 46 H 6.023178 4.220468 2.781740 2.169497 1.092030 47 H 6.795340 4.715417 3.510909 2.171545 1.092350 48 H 5.800453 4.242391 2.824843 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734911 6.613675 5.702212 0.000000 20 C 3.596572 2.537513 1.474679 4.227614 0.000000 21 C 4.716939 3.034780 2.503548 3.719591 1.400245 22 C 5.972919 4.411633 3.775464 2.453551 2.420878 23 C 6.316450 5.202727 4.266777 1.435443 2.792172 24 C 5.538475 4.939344 3.764797 2.453807 2.421005 25 C 4.155860 3.756631 2.486850 3.720128 1.399857 26 C 3.866641 6.243142 5.748640 10.259116 6.749723 27 C 4.882236 7.240984 6.555133 10.498760 7.364321 28 C 6.137911 8.534839 7.909168 11.834639 8.745845 29 C 6.585737 8.991407 8.551436 12.880097 9.539441 30 C 5.874172 8.214077 7.955377 12.694341 9.080017 31 C 4.527764 6.848251 6.598241 11.451559 7.747400 32 H 6.811810 8.020818 7.118459 8.895262 7.198229 33 H 5.697802 7.609171 7.193380 11.234717 8.049609 34 H 2.453234 4.195551 3.175782 7.072215 3.772570 35 H 2.120046 4.267283 4.329109 9.790088 5.699088 36 H 3.489722 1.079778 2.208768 6.611386 2.940053 37 H 4.822893 2.753567 2.729219 4.584750 2.161130 38 H 6.859533 5.077144 4.648624 2.675348 3.403678 39 H 6.179921 5.875686 4.633382 2.675759 3.403976 40 H 3.778629 4.023012 2.686496 4.593626 2.150927 41 H 4.904167 7.143618 6.283714 9.740893 6.905845 42 H 7.650930 10.059217 9.629282 13.898766 10.611346 43 H 6.517753 8.773110 8.654868 13.586051 9.854580 44 H 3.356433 5.095785 4.951332 9.788068 6.059561 45 H 2.579363 3.930763 3.508946 8.030042 4.423317 46 H 2.771822 4.805876 4.202493 8.590660 5.102974 47 H 2.697441 4.501076 4.416738 9.468517 5.611716 48 H 3.440355 5.716492 5.412542 10.249810 6.538558 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386121 0.000000 26 C 8.006005 9.042610 8.998324 7.905035 6.702825 27 C 8.679146 9.581458 9.338053 8.132268 7.057052 28 C 10.062344 10.964767 10.698589 9.472664 8.421855 29 C 10.818472 11.820581 11.681279 10.510823 9.378517 30 C 10.293859 11.396506 11.419790 10.343436 9.121515 31 C 8.937352 10.064428 10.147881 9.122153 7.867833 32 H 7.956425 8.389997 8.114232 7.365389 6.877161 33 H 9.046805 10.005106 10.067365 9.182550 8.135141 34 H 5.091944 5.978574 5.818519 4.709422 3.527064 35 H 6.793376 8.061473 8.385742 7.534705 6.162452 36 H 2.942623 4.261966 5.272390 5.281482 4.281290 37 H 1.084400 2.133406 3.385694 3.873386 3.401968 38 H 2.146858 1.083863 2.157564 3.408462 3.872989 39 H 3.873196 3.408572 2.157006 1.083981 2.147641 40 H 3.395675 3.872704 3.390759 2.142451 1.083569 41 H 8.239359 9.026744 8.651401 7.392873 6.419495 42 H 11.896477 12.887443 12.720140 11.530040 10.419658 43 H 11.021417 12.176235 12.282879 11.252867 9.998208 44 H 6.996893 8.149236 8.469591 7.717653 6.493486 45 H 5.341653 6.429132 6.724707 6.024314 4.851536 46 H 6.461708 7.448864 7.319257 6.159590 4.928104 47 H 6.817037 7.974610 8.117513 7.145031 5.828664 48 H 7.844171 8.946322 8.938188 7.824800 6.542709 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390394 0.000000 31 C 1.394881 2.378963 2.720508 2.394060 1.384309 32 H 5.560184 5.493274 6.270944 7.038429 7.091805 33 H 3.049530 3.542879 3.917683 3.899481 3.446018 34 H 3.196781 3.609133 4.993479 5.876979 5.634949 35 H 2.758422 4.040128 4.998665 5.055704 4.099473 36 H 7.296788 8.316174 9.604994 10.031191 9.209380 37 H 8.304641 9.118488 10.487302 11.129047 10.480107 38 H 10.013934 10.597593 11.981780 12.807461 12.337666 39 H 8.132121 8.174925 9.462279 10.593245 10.567478 40 H 5.898399 6.137835 7.480910 8.486476 8.320493 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908179 3.404864 2.147681 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162212 1.083387 44 H 2.752545 3.992743 4.928277 4.987521 4.058874 45 H 3.461352 4.469155 5.690070 6.121616 5.430933 46 H 3.332391 3.678436 4.770702 5.476154 5.248319 47 H 4.010197 4.743026 5.666772 5.989986 5.425554 48 H 2.668761 3.205893 3.956704 4.270964 3.875648 31 32 33 34 35 31 C 0.000000 32 H 6.400381 0.000000 33 H 2.984006 4.162695 0.000000 34 H 4.434793 5.024605 4.939215 0.000000 35 H 2.823829 7.125648 4.718244 3.491065 0.000000 36 H 7.845904 8.834847 8.538039 5.235771 5.212358 37 H 9.101444 8.414198 9.218528 5.622420 6.806256 38 H 10.990954 9.136456 10.836882 6.999296 8.928249 39 H 9.422656 7.413274 9.462652 4.996022 8.072210 40 H 7.124819 6.524264 7.562854 2.752500 5.623858 41 H 3.367017 5.155025 4.125687 3.169519 4.522624 42 H 3.386795 7.796934 4.661485 6.930390 6.062995 43 H 2.135598 7.884396 3.962092 6.556522 4.572168 44 H 2.821544 5.160974 2.696460 3.633613 2.562781 45 H 4.113803 4.605198 3.796819 2.539771 3.070238 46 H 4.258953 7.389612 6.179859 2.648068 3.061398 47 H 4.432707 8.586348 6.758251 3.889293 2.512525 48 H 3.076785 7.833444 5.640681 3.743056 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336593 0.000000 38 H 4.726901 2.457402 0.000000 39 H 6.291847 4.957326 4.303443 0.000000 40 H 4.747471 4.298085 4.956549 2.472127 0.000000 41 H 8.219354 8.790210 10.065192 7.333039 5.455572 42 H 11.095118 12.212118 13.878828 11.571699 9.507916 43 H 9.719362 11.123964 13.085626 11.529306 9.238713 44 H 5.985884 7.000260 8.945442 8.242341 6.075914 45 H 4.836288 5.447310 7.241151 6.598879 4.561214 46 H 5.816738 6.899189 8.475809 6.380849 4.040757 47 H 5.393045 7.007448 8.908438 7.556052 5.157856 48 H 6.714309 8.125865 9.936825 8.085851 5.700286 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518510 0.000000 44 H 4.475547 5.984466 4.538680 0.000000 45 H 4.538518 7.176780 6.087469 1.771964 0.000000 46 H 3.518056 6.436038 6.082750 4.762087 4.411241 47 H 4.911906 6.909448 6.005982 4.907008 4.852960 48 H 3.563905 5.172205 4.573844 4.424165 4.756208 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319169 0.0729738 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4785845558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4361283996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000043 0.000016 -0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2708 2643. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000072 0.000001927 0.000001200 2 9 0.000000310 0.000001824 0.000001388 3 9 -0.000001604 -0.000000547 -0.000000652 4 8 -0.000000425 -0.000000275 -0.000000339 5 7 0.000002089 -0.000000366 0.000000099 6 7 0.000001441 -0.000001673 -0.000000274 7 7 0.000001902 -0.000001076 -0.000000587 8 7 -0.000000309 0.000000457 0.000000317 9 7 -0.000000306 -0.000002989 -0.000001993 10 6 0.000001471 -0.000001701 -0.000000723 11 6 0.000001934 -0.000000670 0.000000112 12 6 0.000001068 0.000000506 0.000000587 13 6 -0.000000134 0.000000309 0.000000065 14 6 -0.000000509 0.000001472 0.000000366 15 6 -0.000001820 0.000001404 0.000000495 16 6 -0.000000290 0.000001050 0.000000797 17 6 0.000000180 0.000001196 0.000000910 18 6 0.000000152 0.000000586 -0.000000035 19 6 0.000000406 -0.000002813 -0.000001305 20 6 0.000000023 -0.000000395 -0.000000405 21 6 0.000000413 -0.000000335 -0.000000323 22 6 0.000000425 -0.000001137 -0.000000509 23 6 -0.000000146 -0.000001753 -0.000001179 24 6 -0.000000603 -0.000001684 -0.000001145 25 6 -0.000000946 -0.000000713 -0.000000833 26 6 -0.000000284 0.000000610 0.000000190 27 6 -0.000001000 -0.000000072 -0.000000155 28 6 -0.000001112 0.000000116 -0.000000309 29 6 -0.000000625 0.000000700 0.000000183 30 6 -0.000000386 0.000001377 0.000000855 31 6 -0.000000074 0.000001317 0.000000672 32 1 0.000002268 -0.000002441 -0.000001024 33 1 0.000001920 0.000000054 0.000000452 34 1 -0.000000299 -0.000000608 0.000000018 35 1 -0.000000293 0.000001824 0.000001061 36 1 0.000000415 0.000001371 0.000000936 37 1 0.000000956 0.000000099 0.000000257 38 1 0.000000993 -0.000001167 -0.000000531 39 1 -0.000000996 -0.000002220 -0.000001534 40 1 -0.000001055 -0.000000903 -0.000000824 41 1 -0.000001082 -0.000000616 -0.000000568 42 1 -0.000000977 0.000000794 0.000000333 43 1 -0.000000110 0.000001914 0.000001227 44 1 0.000001437 0.000000843 0.000000830 45 1 0.000001267 0.000000277 0.000000479 46 1 -0.000001858 0.000000732 0.000000034 47 1 -0.000002015 0.000001883 0.000000747 48 1 -0.000001879 0.000001513 0.000000638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002989 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000479 RMS 0.000000121 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 DE= -1.31D-09 DEPred=-1.37D-09 R= 9.57D-01 Trust test= 9.57D-01 RLast= 2.81D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00001 0.00052 0.00238 0.00375 Eigenvalues --- 0.00623 0.00820 0.00943 0.01047 0.01265 Eigenvalues --- 0.01277 0.01434 0.01479 0.01741 0.01826 Eigenvalues --- 0.01926 0.01977 0.02050 0.02081 0.02089 Eigenvalues --- 0.02155 0.02181 0.02189 0.02208 0.02231 Eigenvalues --- 0.02313 0.02319 0.02341 0.02476 0.02515 Eigenvalues --- 0.02656 0.02783 0.03178 0.03917 0.04024 Eigenvalues --- 0.04394 0.04434 0.04913 0.05017 0.05229 Eigenvalues --- 0.05432 0.05520 0.06251 0.06454 0.06974 Eigenvalues --- 0.07291 0.08123 0.08635 0.09375 0.10617 Eigenvalues --- 0.12127 0.12217 0.13026 0.14101 0.14497 Eigenvalues --- 0.14653 0.15348 0.15533 0.15677 0.15802 Eigenvalues --- 0.15854 0.15863 0.15943 0.16100 0.16446 Eigenvalues --- 0.16746 0.17135 0.18229 0.18678 0.18947 Eigenvalues --- 0.19149 0.20849 0.21632 0.21825 0.22300 Eigenvalues --- 0.22633 0.22935 0.23205 0.23483 0.24051 Eigenvalues --- 0.24421 0.25047 0.25179 0.25565 0.26654 Eigenvalues --- 0.27318 0.27743 0.28871 0.29709 0.30183 Eigenvalues --- 0.31283 0.31534 0.32258 0.32901 0.33652 Eigenvalues --- 0.34439 0.34510 0.34611 0.34776 0.35047 Eigenvalues --- 0.35216 0.35313 0.35370 0.35502 0.35549 Eigenvalues --- 0.35627 0.35706 0.35832 0.35964 0.36235 Eigenvalues --- 0.36920 0.37221 0.37957 0.38571 0.39655 Eigenvalues --- 0.40746 0.41595 0.42423 0.42956 0.44357 Eigenvalues --- 0.45277 0.45795 0.46285 0.47198 0.47422 Eigenvalues --- 0.48233 0.48450 0.48958 0.49964 0.50312 Eigenvalues --- 0.51500 0.52817 0.54836 0.56745 0.59732 Eigenvalues --- 0.63894 0.69762 1.25827 Eigenvalue 1 is 1.11D-10 Eigenvector: D19 D18 D55 D54 D17 1 -0.25626 -0.24978 -0.24649 -0.24640 -0.23627 D61 D60 D56 D62 D58 1 -0.23464 -0.23455 -0.23447 -0.22261 -0.21654 Eigenvalue 2 is 9.83D-06 Eigenvector: D15 D16 D30 D18 D63 1 0.30687 0.30069 0.19650 0.18814 0.18569 D32 D31 D19 D65 D67 1 0.18477 0.18306 0.18196 0.17888 0.17874 En-DIIS/RFO-DIIS IScMMF= 0 using points: 109 108 107 106 105 RFO step: Lambda=-5.52599322D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.59978 0.01718 0.10953 0.00326 0.27025 Iteration 1 RMS(Cart)= 0.00004159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 -0.00001 -0.00001 2.54142 R5 2.65403 0.00000 0.00000 -0.00001 -0.00001 2.65402 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84107 R7 2.55558 0.00000 0.00000 -0.00001 -0.00001 2.55557 R8 2.54015 0.00000 0.00000 0.00001 0.00001 2.54016 R9 2.73565 0.00000 0.00000 -0.00001 -0.00001 2.73564 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 -0.00001 -0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00001 0.00001 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64534 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00001 0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00001 0.00001 2.63595 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 -0.00001 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00001 0.00001 1.86026 A18 1.93132 0.00000 0.00000 -0.00001 -0.00001 1.93131 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00001 0.00001 1.91357 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91502 0.00000 0.00000 -0.00001 -0.00001 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94411 0.00000 0.00000 0.00001 0.00001 1.94412 A28 1.92663 0.00000 0.00000 0.00000 -0.00001 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91484 0.00000 0.00000 -0.00001 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00001 0.00001 1.90224 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 -0.00001 -0.00001 1.92282 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89868 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15197 0.00000 0.00000 0.00000 0.00000 2.15197 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24728 A45 1.99295 0.00000 0.00000 0.00001 0.00001 1.99295 A46 2.08175 0.00000 0.00000 -0.00001 -0.00001 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07646 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09288 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 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2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14149 0.00000 0.00000 0.00004 0.00004 3.14153 A85 3.14191 0.00000 0.00000 0.00001 0.00001 3.14192 D1 0.00025 0.00000 0.00000 0.00001 0.00001 0.00026 D2 3.12763 0.00000 0.00000 0.00001 0.00001 3.12764 D3 0.00807 0.00000 0.00000 -0.00002 -0.00002 0.00805 D4 -3.11308 0.00000 0.00000 -0.00001 0.00000 -3.11309 D5 1.26405 0.00000 0.00000 -0.00004 -0.00004 1.26401 D6 -0.84942 0.00000 0.00000 -0.00003 -0.00003 -0.84945 D7 -2.95043 0.00000 0.00000 -0.00003 -0.00003 -2.95046 D8 0.00509 0.00000 0.00000 0.00001 0.00001 0.00510 D9 3.08664 0.00000 0.00000 -0.00003 -0.00002 3.08661 D10 -0.00610 0.00000 0.00000 -0.00001 -0.00001 -0.00612 D11 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D12 -3.08128 0.00000 0.00000 0.00003 0.00003 -3.08125 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0.00002 -0.02215 D106 3.10869 0.00000 0.00000 0.00002 0.00002 3.10871 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 -0.00001 -0.00001 -3.14044 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00084 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 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 0.000042 0.000004 NO Predicted change in Energy=-1.385556D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992921 7.927586 6.677148 2 9 0 -2.007172 10.812322 2.835658 3 9 0 2.411860 9.469642 -0.000245 4 8 0 1.072953 8.393423 4.471016 5 7 0 1.117289 11.169538 5.084565 6 7 0 2.151573 10.906367 5.915137 7 7 0 2.700019 12.550378 4.462632 8 7 0 -0.511369 7.358201 6.486190 9 7 0 3.789863 4.282106 11.978639 10 6 0 3.071519 11.758959 5.503648 11 6 0 1.464451 12.144973 4.227324 12 6 0 -0.104910 10.396100 5.145273 13 6 0 -0.064518 9.169009 4.193346 14 6 0 -1.365213 8.319404 4.372093 15 6 0 -1.373754 7.104200 3.433464 16 6 0 -1.499368 7.859261 5.800289 17 6 0 -2.209269 7.235624 8.040477 18 6 0 -0.890943 7.007109 7.765286 19 6 0 2.997909 4.744450 11.268492 20 6 0 0.109703 6.429037 8.681373 21 6 0 -0.108396 6.398511 10.064192 22 6 0 0.832834 5.843714 10.916350 23 6 0 2.017561 5.316334 10.389644 24 6 0 2.251348 5.349108 9.010563 25 6 0 1.300655 5.902727 8.167342 26 6 0 0.062358 9.652428 2.751278 27 6 0 1.187876 9.325562 1.997028 28 6 0 1.313117 9.799821 0.701466 29 6 0 0.352755 10.600399 0.105760 30 6 0 -0.775783 10.932656 0.846846 31 6 0 -0.899408 10.457778 2.141262 32 1 0 4.042491 11.816232 5.974961 33 1 0 0.795215 12.524328 3.468611 34 1 0 0.904859 7.946708 5.320347 35 1 0 -2.219830 8.956987 4.135798 36 1 0 -2.757781 7.021988 8.945693 37 1 0 -1.011596 6.825608 10.485784 38 1 0 0.658245 5.825548 11.985905 39 1 0 3.170109 4.940680 8.605494 40 1 0 1.475499 5.924431 7.098193 41 1 0 1.961226 8.705581 2.430026 42 1 0 0.485242 10.953967 -0.909463 43 1 0 -1.559140 11.555918 0.432572 44 1 0 -0.946178 11.045186 4.900598 45 1 0 -0.210426 10.061365 6.177556 46 1 0 -0.494504 6.482376 3.614535 47 1 0 -2.270296 6.502758 3.599923 48 1 0 -1.365115 7.426618 2.389892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904126 0.000000 3 F 8.727953 5.419684 0.000000 4 O 4.649231 4.244130 4.789895 0.000000 5 N 5.471782 3.866192 5.515509 2.843452 0.000000 6 N 5.993297 5.175634 6.092919 3.092538 1.352350 7 N 7.660539 5.274991 5.430583 4.464045 2.190561 8 N 2.553187 5.243545 7.421407 2.764541 4.375313 9 N 9.348876 12.642920 13.126426 8.980474 10.104831 10 C 7.268697 5.814413 5.997413 4.048139 2.083762 11 C 6.607280 3.970498 5.091887 3.779786 1.344194 12 C 4.096439 3.020954 5.802482 2.419235 1.447640 13 C 4.035585 2.884042 4.879450 1.404448 2.488585 14 C 2.848901 2.997897 5.891236 2.441294 3.846257 15 C 3.717681 3.809037 5.631744 2.953808 5.045632 16 C 1.733277 4.215148 7.178943 2.944339 4.279847 17 C 1.718019 6.318525 9.539333 4.985431 5.939619 18 C 2.539613 6.326678 8.790680 4.078109 5.342760 19 C 8.191632 11.531808 12.233369 7.951486 9.113695 20 C 3.986081 7.607019 9.482389 4.744867 6.035280 21 C 4.704320 8.679792 10.820186 6.054658 7.004405 22 C 6.078631 9.902034 11.610888 6.935488 7.902850 23 C 6.760635 10.171876 11.196215 6.737278 7.950745 24 C 6.292514 9.279609 9.909552 5.591418 7.111747 25 C 4.975493 7.966976 8.981489 4.462986 6.105444 26 C 5.265194 2.373905 3.622768 2.358791 2.976362 27 C 6.429380 3.622443 2.346911 2.646263 3.596959 28 C 7.599737 4.074832 1.344861 4.030527 4.596306 29 C 7.843508 3.614763 2.351544 4.944178 5.069214 30 C 6.923769 2.342258 3.608190 4.795846 4.647375 31 C 5.599904 1.354632 4.065336 3.685040 3.638228 32 H 8.069179 6.889229 6.623332 4.774477 3.125352 33 H 6.765702 3.344393 4.896693 4.259852 2.133189 34 H 4.127223 4.781773 5.735771 0.974255 3.238418 35 H 2.848824 2.275490 6.230747 3.357438 4.114839 36 H 2.453914 7.229286 10.618191 6.047981 6.864884 37 H 4.432348 8.683863 11.343181 6.555975 7.250865 38 H 6.777350 10.756365 12.649995 7.952328 8.740563 39 H 7.114989 9.724784 9.754239 5.780433 7.443768 40 H 4.914945 7.361364 7.989563 3.627674 5.629756 41 H 6.571673 4.511217 2.587098 2.247691 3.718856 42 H 8.877683 4.500902 2.596488 5.987599 6.031113 43 H 7.363100 2.555090 4.506519 5.765268 5.380854 44 H 4.130946 2.333219 6.146301 3.360547 2.075380 45 H 3.541876 3.867882 6.737339 2.709496 2.045850 46 H 4.208363 4.652230 5.517004 2.615833 5.169947 47 H 3.467224 4.384710 6.609553 3.938366 5.954723 48 H 4.613164 3.474757 4.914493 3.348128 5.237656 6 7 8 9 10 6 N 0.000000 7 N 2.261269 0.000000 8 N 4.472901 6.431680 0.000000 9 N 9.128575 11.226863 7.624300 0.000000 10 C 1.320052 1.359438 5.759266 9.916897 0.000000 11 C 2.203405 1.321496 5.649736 11.283399 2.088224 12 C 2.438191 3.602019 3.345460 9.962182 3.474985 13 C 3.300611 4.375939 2.955644 9.967389 4.273110 14 C 4.630458 5.868173 2.474341 10.036639 5.726740 15 C 5.748313 6.878639 3.182351 10.375315 6.761131 16 C 4.756828 6.436673 1.302944 8.885044 6.015701 17 C 6.083450 8.071474 2.305146 7.760281 7.401539 18 C 5.280546 7.384469 1.379649 6.862064 6.587579 19 C 8.206333 10.360549 6.482063 1.159854 9.079767 20 C 5.645155 7.872632 2.463312 5.387472 6.875926 21 C 6.530152 8.781239 3.726325 4.831221 7.723007 22 C 7.237518 9.492956 4.871024 3.508717 8.324613 23 C 7.161539 9.376919 5.079534 2.595301 8.154213 24 C 6.361976 8.528967 4.247531 3.509272 7.352368 25 C 5.552739 7.737853 2.868468 4.832033 6.672832 26 C 3.993392 4.275991 4.420657 11.308353 4.589996 27 C 4.333501 4.331884 5.187535 11.482131 4.665396 28 C 5.395351 4.861628 6.538600 12.796643 5.476418 29 C 6.089189 5.319248 7.208914 13.881635 6.153953 30 C 5.853006 5.269927 6.681979 13.747427 6.096747 31 C 4.873586 4.766929 5.351294 12.526059 5.363485 32 H 2.099287 2.151358 6.393202 9.636961 1.080834 33 H 3.231563 2.148729 6.123873 12.219768 3.147814 34 H 3.266137 5.015182 1.926456 8.129293 4.388767 35 H 5.106397 6.101163 3.316518 10.930739 6.141696 36 H 6.955172 8.969309 3.347918 7.718636 8.262403 37 H 6.895581 9.100958 4.065788 5.634894 8.113659 38 H 8.055990 10.295233 5.827855 3.491317 9.113117 39 H 6.623055 8.677085 4.887652 3.492266 7.491335 40 H 5.164918 7.235248 2.525448 5.645553 6.255523 41 H 4.126220 4.411323 4.937775 10.681154 4.472474 42 H 7.025246 6.026040 8.283625 14.884132 6.961669 43 H 6.652054 5.947333 7.440761 14.657142 6.870229 44 H 3.262609 3.968900 4.036956 10.875109 4.124928 45 H 2.522286 4.196051 2.737319 9.113435 3.755947 46 H 5.645014 6.909768 3.002292 9.651696 6.642861 47 H 6.656193 7.875405 3.486566 10.576374 7.732193 48 H 6.074792 6.861085 4.184879 11.331629 6.938903 11 12 13 14 15 11 C 0.000000 12 C 2.522712 0.000000 13 C 3.345932 1.553560 0.000000 14 C 4.760560 2.549282 1.563837 0.000000 15 C 5.839093 3.921334 2.560264 1.535519 0.000000 16 C 5.442956 2.968015 2.521210 1.506478 2.487520 17 C 7.220669 4.774845 4.810234 3.917149 4.684008 18 C 6.668036 4.355179 4.256237 3.668898 4.359727 19 C 10.329437 8.891707 8.888918 8.909402 9.277258 20 C 7.371962 5.318614 5.261196 4.931406 5.495183 21 C 8.340546 6.338494 6.491874 6.137542 6.787171 22 C 9.211291 7.410055 7.553914 7.334014 7.902622 23 C 9.214685 7.603442 7.587639 7.528114 7.942664 24 C 8.347596 6.779716 6.569662 6.589202 6.879371 25 C 7.383510 5.594544 5.322118 5.229828 5.568268 26 C 3.218284 2.512417 1.526221 2.538100 3.003541 27 C 3.605522 3.567743 2.533143 3.629263 3.682356 28 C 4.237253 4.702528 3.806446 4.778973 4.685025 29 C 4.539699 5.064374 4.351018 5.133805 5.126193 30 C 4.232729 4.383427 3.849079 4.427627 4.658888 31 C 3.575767 3.107911 2.563009 3.125095 3.625089 32 H 3.131868 4.461624 5.200910 6.636283 7.615652 33 H 1.080478 2.854956 3.538722 4.813015 5.838103 34 H 4.374159 2.655147 1.924537 2.488235 3.076073 35 H 4.872941 2.750086 2.166479 1.092116 2.154516 36 H 8.144643 5.732848 5.869255 4.953822 5.683921 37 H 8.578739 6.487800 6.781096 6.303466 7.067106 38 H 10.038958 8.262361 8.510293 8.263403 8.883030 39 H 8.601132 7.242962 6.914378 7.064461 7.216467 40 H 6.851069 5.129075 4.619207 4.608379 4.789607 41 H 3.912350 3.807800 2.725381 3.871169 3.833196 42 H 5.363200 6.108953 5.433872 6.185461 6.094061 43 H 4.887660 5.066508 4.698366 5.102200 5.371919 44 H 2.733854 1.090371 2.190336 2.807988 4.226899 45 H 3.309084 1.090316 2.180522 2.761821 4.198595 46 H 6.023123 4.220448 2.781709 2.169493 1.092031 47 H 6.795333 4.715413 3.510912 2.171549 1.092350 48 H 5.800471 4.242412 2.824876 2.173979 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431321 0.000000 18 C 2.226558 1.365991 0.000000 19 C 7.734907 6.613677 5.702214 0.000000 20 C 3.596567 2.537510 1.474677 4.227618 0.000000 21 C 4.716934 3.034773 2.503545 3.719595 1.400246 22 C 5.972912 4.411626 3.775460 2.453556 2.420877 23 C 6.316442 5.202725 4.266774 1.435447 2.792171 24 C 5.538465 4.939343 3.764794 2.453815 2.421003 25 C 4.155851 3.756630 2.486847 3.720135 1.399856 26 C 3.866640 6.243145 5.748633 10.259076 6.749705 27 C 4.882225 7.240975 6.555114 10.498706 7.364291 28 C 6.137903 8.534834 7.909152 11.834582 8.745817 29 C 6.585732 8.991408 8.551425 12.880045 9.539417 30 C 5.874175 8.214089 7.955376 12.694303 9.080005 31 C 4.527772 6.848266 6.598245 11.451529 7.747394 32 H 6.811779 8.020774 7.118406 8.895095 7.198150 33 H 5.697779 7.609157 7.193349 11.234612 8.049559 34 H 2.453223 4.195538 3.175765 7.072181 3.772545 35 H 2.120047 4.267285 4.329105 9.790076 5.699079 36 H 3.489726 1.079778 2.208769 6.611395 2.940054 37 H 4.822885 2.753553 2.729213 4.584756 2.161129 38 H 6.859528 5.077140 4.648622 2.675347 3.403679 39 H 6.179912 5.875689 4.633381 2.675765 3.403976 40 H 3.778618 4.023013 2.686494 4.593635 2.150927 41 H 4.904145 7.143596 6.283683 9.740829 6.905804 42 H 7.650925 10.059219 9.629270 13.898711 10.611322 43 H 6.517762 8.773131 8.654874 13.586020 9.854575 44 H 3.356424 5.095783 4.951319 9.788011 6.059536 45 H 2.579334 3.930733 3.508914 8.029983 4.423278 46 H 2.771838 4.805910 4.202529 8.590716 5.103015 47 H 2.697414 4.501038 4.416700 9.468505 5.611681 48 H 3.440350 5.716484 5.412549 10.249855 6.538577 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407637 1.399688 0.000000 24 C 2.789224 2.426694 1.399140 0.000000 25 C 2.414387 2.789154 2.407578 1.386121 0.000000 26 C 8.005989 9.042585 8.998287 7.904992 6.702790 27 C 8.679118 9.581421 9.338002 8.132209 7.057003 28 C 10.062319 10.964731 10.698537 9.472604 8.421806 29 C 10.818452 11.820550 11.681232 10.510768 9.378473 30 C 10.293850 11.396486 11.419756 10.343394 9.121483 31 C 8.937347 10.064413 10.147854 9.122119 7.867808 32 H 7.956342 8.389886 8.114089 7.365240 6.877045 33 H 9.046759 10.005041 10.067274 9.182448 8.135057 34 H 5.091922 5.978547 5.818483 4.709379 3.527024 35 H 6.793365 8.061458 8.385727 7.534690 6.162440 36 H 2.942619 4.261963 5.272394 5.281487 4.281293 37 H 1.084400 2.133407 3.385697 3.873388 3.401968 38 H 2.146859 1.083863 2.157565 3.408465 3.872992 39 H 3.873199 3.408575 2.157006 1.083982 2.147643 40 H 3.395678 3.872707 3.390761 2.142452 1.083569 41 H 8.239320 9.026696 8.651340 7.392804 6.419435 42 H 11.896457 12.887411 12.720091 11.529982 10.419612 43 H 11.021416 12.176223 12.282852 11.252832 9.998183 44 H 6.996869 8.149200 8.469540 7.717596 6.493440 45 H 5.341616 6.429086 6.724651 6.024253 4.851483 46 H 6.461749 7.448908 7.319305 6.159637 4.928149 47 H 6.816998 7.974576 8.117489 7.145012 5.828640 48 H 7.844184 8.946343 8.938222 7.824841 6.542744 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405796 1.385312 0.000000 29 C 2.825198 2.428896 1.384950 0.000000 30 C 2.443015 2.785970 2.380746 1.390396 0.000000 31 C 1.394884 2.378965 2.720512 2.394060 1.384307 32 H 5.560183 5.493288 6.270976 7.038460 7.091829 33 H 3.049501 3.542859 3.917685 3.899492 3.446028 34 H 3.196781 3.609125 4.993472 5.876973 5.634949 35 H 2.758426 4.040129 4.998672 5.055710 4.099481 36 H 7.296792 8.316165 9.604990 10.031195 9.209395 37 H 8.304629 9.118466 10.487283 11.129034 10.480104 38 H 10.013912 10.597559 11.981747 12.807434 12.337651 39 H 8.132068 8.174855 9.462205 10.593176 10.567424 40 H 5.898356 6.137776 7.480851 8.486422 8.320452 41 H 2.146025 1.081634 2.146002 3.402900 3.867498 42 H 3.908178 3.404862 2.147678 1.083162 2.162234 43 H 3.410121 3.868864 3.377283 2.162213 1.083387 44 H 2.752544 3.992745 4.928292 4.987538 4.058892 45 H 3.461361 4.469168 5.690092 6.121637 5.430952 46 H 3.332347 3.678374 4.770629 5.476081 5.248257 47 H 4.010224 4.743042 5.666791 5.990011 5.425587 48 H 2.668803 3.205947 3.956742 4.270975 3.875643 31 32 33 34 35 31 C 0.000000 32 H 6.400391 0.000000 33 H 2.983996 4.162691 0.000000 34 H 4.434798 5.024586 4.939186 0.000000 35 H 2.823838 7.125620 4.718215 3.491060 0.000000 36 H 7.845921 8.834801 8.538030 5.235759 5.212360 37 H 9.101444 8.414133 9.218497 5.622402 6.806241 38 H 10.990943 9.136348 10.836822 6.999271 8.928236 39 H 9.422612 7.413095 9.462527 4.995974 8.072195 40 H 7.124786 6.524141 7.562757 2.752448 5.623845 41 H 3.367017 5.155034 4.125660 3.169504 4.522619 42 H 3.386795 7.796974 4.661507 6.930383 6.063002 43 H 2.135598 7.884421 3.962112 6.556525 4.572180 44 H 2.821555 5.160967 2.696460 3.633606 2.562749 45 H 4.113819 4.605204 3.796826 2.539772 3.070200 46 H 4.258908 7.389584 6.179794 2.648071 3.061399 47 H 4.432742 8.586331 6.758247 3.889275 2.512559 48 H 3.076789 7.833494 5.640683 3.743106 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336580 0.000000 38 H 4.726901 2.457408 0.000000 39 H 6.291856 4.957329 4.303444 0.000000 40 H 4.747477 4.298085 4.956552 2.472130 0.000000 41 H 8.219332 8.790176 10.065146 7.332958 5.455502 42 H 11.095122 12.212105 13.878801 11.571626 9.507859 43 H 9.719386 11.123969 13.085619 11.529259 9.238678 44 H 5.985885 7.000244 8.945410 8.242273 6.075860 45 H 4.836260 5.447277 7.241109 6.598812 4.561155 46 H 5.816773 6.899222 8.475854 6.380901 4.040803 47 H 5.393005 7.007399 8.908404 7.556046 5.157842 48 H 6.714295 8.125863 9.936844 8.085904 5.700329 41 42 43 44 45 41 H 0.000000 42 H 4.287884 0.000000 43 H 4.950476 2.518512 0.000000 44 H 4.475542 5.984488 4.538703 0.000000 45 H 4.538524 7.176804 6.087491 1.771964 0.000000 46 H 3.517998 6.435959 6.082693 4.762059 4.411229 47 H 4.911910 6.909472 6.006020 4.907005 4.852931 48 H 3.563972 5.172210 4.573824 4.424160 4.756216 46 47 48 46 H 0.000000 47 H 1.775969 0.000000 48 H 1.774628 1.771170 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319154 0.0729746 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4816411257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4391848876 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000030 -0.000012 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3664 3514. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2802 2683. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000263 0.000003579 0.000001199 2 9 0.000001352 0.000000915 0.000001271 3 9 0.000000966 -0.000001033 -0.000002266 4 8 0.000002122 0.000001403 0.000000264 5 7 0.000002622 0.000001064 -0.000005060 6 7 0.000003127 0.000000188 0.000000794 7 7 0.000002212 -0.000000591 0.000000155 8 7 -0.000002797 -0.000001734 0.000000919 9 7 0.000000593 -0.000003168 0.000000943 10 6 0.000004279 -0.000003471 0.000001543 11 6 -0.000002613 -0.000001969 0.000001433 12 6 -0.000000366 -0.000001792 -0.000001313 13 6 -0.000002017 0.000003631 -0.000001816 14 6 -0.000002081 0.000000258 0.000000092 15 6 -0.000001073 0.000003326 0.000000947 16 6 -0.000001340 0.000001109 0.000001754 17 6 -0.000000616 -0.000000311 -0.000001508 18 6 0.000002593 0.000002622 0.000000877 19 6 -0.000001729 -0.000002386 -0.000008057 20 6 0.000000160 0.000000765 0.000000831 21 6 -0.000000004 -0.000000721 -0.000001360 22 6 0.000003377 -0.000002100 -0.000000744 23 6 -0.000001334 -0.000000915 0.000001521 24 6 0.000000222 -0.000002060 0.000000920 25 6 -0.000000091 -0.000000920 -0.000000736 26 6 -0.000002485 0.000000046 0.000000800 27 6 -0.000000164 0.000000211 -0.000001452 28 6 -0.000004263 0.000000529 0.000003293 29 6 -0.000000941 0.000000745 -0.000000860 30 6 0.000000787 0.000001434 0.000000139 31 6 0.000000334 0.000000786 0.000002981 32 1 0.000003164 -0.000002524 -0.000001211 33 1 0.000002406 -0.000000332 0.000000460 34 1 -0.000000169 -0.000001471 0.000001044 35 1 -0.000000611 0.000000985 0.000000782 36 1 0.000000515 0.000001125 0.000000802 37 1 0.000001112 -0.000000145 0.000000499 38 1 0.000000771 -0.000000998 -0.000000793 39 1 -0.000001490 -0.000002382 -0.000001640 40 1 -0.000001232 -0.000001328 -0.000000307 41 1 -0.000000970 -0.000000706 -0.000000882 42 1 -0.000001314 0.000000933 0.000000546 43 1 -0.000000164 0.000001921 0.000001280 44 1 0.000001288 0.000000837 0.000000806 45 1 0.000002198 0.000000898 0.000000272 46 1 -0.000002288 0.000000327 -0.000000188 47 1 -0.000002074 0.000002018 0.000000587 48 1 -0.000001711 0.000001399 0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008057 RMS 0.000001791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004110 RMS 0.000000926 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 DE= 5.45D-10 DEPred=-1.39D-11 R=-3.93D+01 Trust test=-3.93D+01 RLast= 2.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00000 0.00002 0.00142 0.00229 0.00410 Eigenvalues --- 0.00618 0.00859 0.01086 0.01202 0.01240 Eigenvalues --- 0.01395 0.01443 0.01645 0.01734 0.01889 Eigenvalues --- 0.01948 0.01995 0.02047 0.02113 0.02145 Eigenvalues --- 0.02171 0.02179 0.02198 0.02211 0.02237 Eigenvalues --- 0.02302 0.02316 0.02349 0.02478 0.02531 Eigenvalues --- 0.02680 0.02814 0.03235 0.03289 0.03939 Eigenvalues --- 0.04363 0.04607 0.04850 0.04919 0.05280 Eigenvalues --- 0.05410 0.05526 0.06133 0.06429 0.06762 Eigenvalues --- 0.07367 0.07509 0.08378 0.09105 0.10960 Eigenvalues --- 0.12044 0.12595 0.13824 0.13869 0.14643 Eigenvalues --- 0.14846 0.15318 0.15373 0.15622 0.15826 Eigenvalues --- 0.15850 0.15899 0.15946 0.16074 0.16249 Eigenvalues --- 0.17062 0.17149 0.17986 0.18363 0.19535 Eigenvalues --- 0.20115 0.20535 0.21621 0.21936 0.22217 Eigenvalues --- 0.22605 0.23023 0.23256 0.23302 0.24064 Eigenvalues --- 0.24291 0.24702 0.25098 0.25718 0.26541 Eigenvalues --- 0.27388 0.28362 0.28989 0.29891 0.30238 Eigenvalues --- 0.31675 0.31896 0.32069 0.32522 0.33079 Eigenvalues --- 0.34435 0.34551 0.34622 0.34683 0.34862 Eigenvalues --- 0.35098 0.35350 0.35418 0.35485 0.35514 Eigenvalues --- 0.35605 0.35647 0.35851 0.36179 0.36310 Eigenvalues --- 0.36946 0.37181 0.38354 0.38650 0.39357 Eigenvalues --- 0.40745 0.42133 0.42681 0.43412 0.44076 Eigenvalues --- 0.44684 0.45773 0.46193 0.47046 0.47342 Eigenvalues --- 0.47678 0.47937 0.48683 0.49412 0.49611 Eigenvalues --- 0.50420 0.52021 0.53918 0.55055 0.59162 Eigenvalues --- 0.63212 0.63915 1.25923 Eigenvalue 1 is 2.88D-10 Eigenvector: D75 D76 D73 D74 D68 1 0.39702 0.39591 0.37601 0.37490 -0.19804 D66 D64 D67 D65 D63 1 -0.19133 -0.18364 -0.16613 -0.15942 -0.15173 Eigenvalue 2 is 1.61D-05 Eigenvector: D15 D16 D18 D19 D30 1 0.26602 0.26048 0.23577 0.23022 0.19683 D31 D48 D32 D27 D63 1 0.19337 -0.18545 0.18299 0.15822 0.14485 En-DIIS/RFO-DIIS IScMMF= 0 using points: 110 109 108 107 106 RFO step: Lambda=-4.14981226D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01148 1.08150 0.02800 -0.13574 0.01476 Iteration 1 RMS(Cart)= 0.00019806 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 -0.00001 -0.00001 3.27541 R2 3.24659 0.00000 0.00000 -0.00001 -0.00001 3.24658 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54142 0.00000 0.00001 0.00000 0.00001 2.54143 R5 2.65402 0.00000 0.00001 0.00000 0.00001 2.65403 R6 1.84107 0.00000 0.00000 0.00001 0.00001 1.84109 R7 2.55557 0.00000 0.00001 -0.00001 0.00000 2.55557 R8 2.54016 0.00000 -0.00001 0.00000 -0.00001 2.54015 R9 2.73564 0.00000 0.00001 -0.00002 -0.00001 2.73563 R10 2.49454 0.00000 0.00000 0.00000 -0.00001 2.49453 R11 2.56897 0.00000 0.00000 0.00000 0.00001 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00001 2.49728 R13 2.46221 0.00000 0.00000 0.00001 0.00001 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19180 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00001 -0.00002 -0.00001 2.95521 R22 2.88414 0.00000 -0.00001 -0.00001 -0.00002 2.88412 R23 2.90171 0.00000 0.00000 0.00000 -0.00001 2.90170 R24 2.84683 0.00000 0.00000 0.00001 0.00001 2.84684 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 -0.00001 -0.00001 2.06363 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00001 0.00001 2.58136 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00001 2.78674 R32 2.71260 0.00000 -0.00001 0.00004 0.00003 2.71263 R33 2.64608 0.00000 0.00000 0.00001 0.00001 2.64609 R34 2.64534 0.00000 0.00000 -0.00001 0.00000 2.64534 R35 2.61840 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 -0.00001 0.00003 0.00002 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64399 0.00000 0.00000 0.00001 0.00001 2.64400 R40 2.61939 0.00000 0.00000 0.00001 0.00001 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 -0.00001 -0.00001 2.63379 R44 2.63595 0.00000 -0.00001 -0.00001 -0.00001 2.63594 R45 2.61786 0.00000 0.00000 0.00001 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 -0.00001 -0.00001 2.61717 R48 2.62747 0.00000 0.00000 0.00002 0.00001 2.62748 R49 2.04688 0.00000 0.00000 0.00001 0.00000 2.04688 R50 2.61596 0.00000 0.00000 -0.00001 -0.00001 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00001 0.00001 1.56333 A2 1.86067 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0.00000 0.00008 0.00008 3.13184 D122 0.00072 0.00000 0.00000 0.00004 0.00004 0.00076 D123 -0.00873 0.00000 0.00000 0.00006 0.00007 -0.00867 D124 -3.13978 0.00000 0.00000 0.00003 0.00003 -3.13975 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001237 0.000006 NO RMS Displacement 0.000198 0.000004 NO Predicted change in Energy=-6.872703D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992946 7.927518 6.677091 2 9 0 -2.007189 10.812272 2.835665 3 9 0 2.411792 9.469530 -0.000294 4 8 0 1.072908 8.393432 4.471048 5 7 0 1.117248 11.169411 5.084642 6 7 0 2.151359 10.906170 5.915404 7 7 0 2.700153 12.550189 4.463057 8 7 0 -0.511403 7.358138 6.486088 9 7 0 3.789986 4.282407 11.978664 10 6 0 3.071432 11.758718 5.504118 11 6 0 1.464609 12.144845 4.227487 12 6 0 -0.105011 10.396069 5.145233 13 6 0 -0.064580 9.168979 4.193310 14 6 0 -1.365270 8.319368 4.372009 15 6 0 -1.373816 7.104214 3.433323 16 6 0 -1.499422 7.859176 5.800196 17 6 0 -2.209275 7.235577 8.040415 18 6 0 -0.890941 7.007099 7.765212 19 6 0 2.998073 4.744687 11.268433 20 6 0 0.109737 6.429087 8.681305 21 6 0 -0.108254 6.398750 10.064150 22 6 0 0.833012 5.844019 10.916304 23 6 0 2.017675 5.316497 10.389567 24 6 0 2.251358 5.349086 9.010461 25 6 0 1.300627 5.902666 8.167250 26 6 0 0.062341 9.652417 2.751263 27 6 0 1.187829 9.325501 1.996999 28 6 0 1.313080 9.799775 0.701441 29 6 0 0.352768 10.600437 0.105775 30 6 0 -0.775762 10.932719 0.846874 31 6 0 -0.899405 10.457795 2.141269 32 1 0 4.042319 11.815915 5.975616 33 1 0 0.795529 12.524253 3.468662 34 1 0 0.904791 7.946721 5.320384 35 1 0 -2.219882 8.956968 4.135734 36 1 0 -2.757792 7.021936 8.945626 37 1 0 -1.011382 6.825972 10.485766 38 1 0 0.658516 5.826024 11.985878 39 1 0 3.170063 4.940556 8.605366 40 1 0 1.475390 5.924228 7.098083 41 1 0 1.961140 8.705451 2.429967 42 1 0 0.485281 10.954043 -0.909433 43 1 0 -1.559094 11.556024 0.432619 44 1 0 -0.946226 11.045221 4.900550 45 1 0 -0.210599 10.061290 6.177492 46 1 0 -0.494566 6.482379 3.614339 47 1 0 -2.270359 6.502777 3.599779 48 1 0 -1.365203 7.426700 2.389772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904088 0.000000 3 F 8.727912 5.419687 0.000000 4 O 4.649180 4.244086 4.789936 0.000000 5 N 5.471696 3.866207 5.515615 2.843329 0.000000 6 N 5.993030 5.175628 6.093212 3.092422 1.352348 7 N 7.660444 5.275208 5.430940 4.463923 2.190548 8 N 2.553181 5.243474 7.421334 2.764465 4.375198 9 N 9.348887 12.642817 13.126351 8.980386 10.104548 10 C 7.268469 5.814533 5.997837 4.048022 2.083765 11 C 6.607284 3.970680 5.092013 3.779662 1.344190 12 C 4.096401 3.020863 5.802518 2.419209 1.447635 13 C 4.035557 2.883980 4.879452 1.404454 2.488558 14 C 2.848908 2.997830 5.891189 2.441313 3.846231 15 C 3.717720 3.808944 5.631631 2.953881 5.045600 16 C 1.733271 4.215098 7.178894 2.944308 4.279794 17 C 1.718015 6.318466 9.539276 4.985352 5.939478 18 C 2.539607 6.326594 8.790603 4.078007 5.342576 19 C 8.191651 11.531688 12.233236 7.951355 9.113388 20 C 3.986078 7.606918 9.482294 4.744746 6.035042 21 C 4.704334 8.679639 10.820044 6.054477 7.004039 22 C 6.078639 9.901869 11.610727 6.935300 7.902460 23 C 6.760639 10.171751 11.196080 6.737134 7.950446 24 C 6.292508 9.279533 9.909465 5.591338 7.111570 25 C 4.975477 7.966911 8.981424 4.462923 6.105301 26 C 5.265185 2.373887 3.622766 2.358802 2.976367 27 C 6.429346 3.622428 2.346915 2.646295 3.597016 28 C 7.599711 4.074831 1.344865 4.030561 4.596380 29 C 7.843499 3.614771 2.351548 4.944196 5.069248 30 C 6.923768 2.342266 3.608201 4.795852 4.647385 31 C 5.599901 1.354631 4.065339 3.685035 3.638233 32 H 8.068869 6.889349 6.623868 4.774360 3.125354 33 H 6.765836 3.344666 4.896661 4.259741 2.133188 34 H 4.127151 4.781719 5.735818 0.974262 3.238278 35 H 2.848840 2.275428 6.230718 3.357450 4.114823 36 H 2.453901 7.229225 10.618136 6.047902 6.864742 37 H 4.432382 8.683679 11.343014 6.555764 7.250426 38 H 6.777365 10.756163 12.649799 7.952105 8.740095 39 H 7.114976 9.724734 9.754177 5.780398 7.443667 40 H 4.914920 7.361355 7.989554 3.627709 5.629756 41 H 6.571622 4.511199 2.587097 2.247738 3.718945 42 H 8.877683 4.500918 2.596490 5.987621 6.031145 43 H 7.363111 2.555109 4.506530 5.765269 5.380855 44 H 4.131008 2.333165 6.146329 3.360559 2.075389 45 H 3.541756 3.867754 6.737370 2.709445 2.045833 46 H 4.208418 4.652132 5.516842 2.615922 5.169913 47 H 3.467256 4.384619 6.609439 3.938416 5.954677 48 H 4.613184 3.474632 4.914393 3.348233 5.237631 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.472641 6.431496 0.000000 9 N 9.128114 11.226232 7.624333 0.000000 10 C 1.320049 1.359441 5.759000 9.916214 0.000000 11 C 2.203407 1.321501 5.649643 11.282998 2.088244 12 C 2.438149 3.602019 3.345456 9.962110 3.474968 13 C 3.300580 4.375967 2.955610 9.967347 4.273118 14 C 4.630367 5.868203 2.474345 10.036679 5.726703 15 C 5.748256 6.878678 3.182391 10.375466 6.761126 16 C 4.756642 6.436611 1.302947 8.885076 6.015546 17 C 6.083095 8.071249 2.305151 7.760293 7.401181 18 C 5.280164 7.384174 1.379650 6.862084 6.587172 19 C 8.205834 10.359911 6.482080 1.159852 9.079061 20 C 5.644705 7.872214 2.463316 5.387489 6.875400 21 C 6.529531 8.780637 3.726323 4.831206 7.722277 22 C 7.236879 9.492277 4.871018 3.508695 8.323818 23 C 7.161037 9.376331 5.079535 2.595315 8.153541 24 C 6.361647 8.528550 4.247539 3.509332 7.351894 25 C 5.552442 7.737524 2.868476 4.832083 6.672434 26 C 3.993454 4.276140 4.420613 11.308283 4.590135 27 C 4.333682 4.332110 5.187468 11.482058 4.665661 28 C 5.395575 4.861945 6.538538 12.796569 5.476766 29 C 6.089350 5.319554 7.208862 13.881551 6.154255 30 C 5.853096 5.270197 6.681935 13.747344 6.096974 31 C 4.873633 4.767141 5.351250 12.525979 5.363647 32 H 2.099284 2.151371 6.392867 9.636079 1.080834 33 H 3.231565 2.148740 6.123862 12.219449 3.147834 34 H 3.265933 5.015003 1.926370 8.129221 4.388555 35 H 5.106306 6.101239 3.316523 10.930763 6.141684 36 H 6.954803 8.969068 3.347928 7.718662 8.262019 37 H 6.894865 9.100284 4.065784 5.634856 8.112841 38 H 8.055254 10.294440 5.827844 3.491262 9.112202 39 H 6.622855 8.676753 4.887661 3.492363 7.490981 40 H 5.164824 7.235106 2.525466 5.645618 6.255346 41 H 4.126454 4.411531 4.937696 10.681087 4.472761 42 H 7.025419 6.026358 8.283577 14.884047 6.961991 43 H 6.652120 5.947603 7.440725 14.657057 6.870441 44 H 3.262559 3.968930 4.037027 10.875066 4.124918 45 H 2.522173 4.195996 2.737289 9.113384 3.755852 46 H 5.644975 6.909766 3.002363 9.651902 6.642843 47 H 6.656093 7.875432 3.486596 10.576556 7.732151 48 H 6.074784 6.861178 4.184911 11.331787 6.938967 11 12 13 14 15 11 C 0.000000 12 C 2.522733 0.000000 13 C 3.345947 1.553558 0.000000 14 C 4.760607 2.549278 1.563831 0.000000 15 C 5.839119 3.921328 2.560260 1.535514 0.000000 16 C 5.442963 2.968027 2.521198 1.506483 2.487536 17 C 7.220578 4.774800 4.810195 3.917161 4.684073 18 C 6.667875 4.355123 4.256182 3.668905 4.359801 19 C 10.329026 8.891615 8.888846 8.909420 9.277377 20 C 7.371707 5.318540 5.261131 4.931414 5.495274 21 C 8.340152 6.338321 6.491752 6.137535 6.787282 22 C 9.210841 7.409879 7.553786 7.334003 7.902733 23 C 9.214306 7.603347 7.587556 7.528118 7.942762 24 C 8.347344 6.779712 6.569635 6.589219 6.879449 25 C 7.383321 5.594558 5.322104 5.229848 5.568341 26 C 3.218352 2.512392 1.526210 2.538092 3.003513 27 C 3.605605 3.567762 2.533142 3.629227 3.682277 28 C 4.237371 4.702535 3.806442 4.778937 4.684938 29 C 4.539812 5.064332 4.350998 5.133779 5.126133 30 C 4.232854 4.383354 3.849050 4.427607 4.658845 31 C 3.575892 3.107840 2.562977 3.125076 3.625048 32 H 3.131890 4.461596 5.200914 6.636220 7.615635 33 H 1.080478 2.855001 3.538752 4.813123 5.838162 34 H 4.374022 2.655124 1.924550 2.488264 3.076177 35 H 4.873033 2.750051 2.166469 1.092117 2.154509 36 H 8.144551 5.732802 5.869217 4.953829 5.683982 37 H 8.578287 6.487557 6.780939 6.303451 7.067230 38 H 10.038421 8.262125 8.510131 8.263381 8.883149 39 H 8.600940 7.243014 6.914385 7.064484 7.216528 40 H 6.851023 5.129196 4.619267 4.608419 4.789656 41 H 3.912422 3.807865 2.725395 3.871123 3.833095 42 H 5.363305 6.108908 5.433855 6.185441 6.094010 43 H 4.887792 5.066417 4.698334 5.102186 5.371887 44 H 2.733919 1.090372 2.190382 2.808065 4.226953 45 H 3.309085 1.090314 2.180487 2.761762 4.198552 46 H 6.023108 4.220468 2.781711 2.169497 1.092028 47 H 6.795361 4.715388 3.510894 2.171526 1.092348 48 H 5.800511 4.242381 2.824872 2.173964 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431326 0.000000 18 C 2.226561 1.365995 0.000000 19 C 7.734929 6.613706 5.702236 0.000000 20 C 3.596573 2.537515 1.474680 4.227637 0.000000 21 C 4.716937 3.034810 2.503558 3.719609 1.400250 22 C 5.972911 4.411653 3.775467 2.453572 2.420878 23 C 6.316448 5.202739 4.266781 1.435462 2.792175 24 C 5.538475 4.939340 3.764797 2.453838 2.421009 25 C 4.155857 3.756614 2.486841 3.720158 1.399853 26 C 3.866627 6.243114 5.748577 10.258972 6.749629 27 C 4.882185 7.240923 6.555040 10.498587 7.364200 28 C 6.137866 8.534790 7.909085 11.834460 8.745731 29 C 6.585708 8.991376 8.551366 12.879921 9.539336 30 C 5.874160 8.214064 7.955323 12.694190 9.079930 31 C 4.527758 6.848238 6.598190 11.451422 7.747318 32 H 6.811567 8.020306 7.117895 8.894191 7.197491 33 H 5.697876 7.609196 7.193297 11.234290 8.049410 34 H 2.453186 4.195437 3.175646 7.072067 3.772415 35 H 2.120057 4.267298 4.329109 9.790085 5.699081 36 H 3.489728 1.079779 2.208785 6.611451 2.940079 37 H 4.822889 2.753628 2.729236 4.584762 2.161136 38 H 6.859524 5.077179 4.648631 2.675359 3.403681 39 H 6.179920 5.875676 4.633381 2.675793 3.403981 40 H 3.778630 4.022981 2.686484 4.593658 2.150926 41 H 4.904092 7.143530 6.283599 9.740707 6.905705 42 H 7.650906 10.059194 9.629217 13.898584 10.611245 43 H 6.517754 8.773115 8.654829 13.585910 9.854506 44 H 3.356526 5.095824 4.951341 9.787960 6.059526 45 H 2.579287 3.930628 3.508818 8.029914 4.423188 46 H 2.771873 4.806005 4.202642 8.590883 5.103153 47 H 2.697406 4.501108 4.416783 9.468659 5.611791 48 H 3.440355 5.716533 5.412610 10.249975 6.538659 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407643 1.399700 0.000000 24 C 2.789234 2.426706 1.399144 0.000000 25 C 2.414389 2.789158 2.407581 1.386126 0.000000 26 C 8.005858 9.042440 8.998178 7.904935 6.702753 27 C 8.678976 9.581263 9.337877 8.132134 7.056948 28 C 10.062181 10.964575 10.698412 9.472529 8.421753 29 C 10.818315 11.820392 11.681109 10.510697 9.378425 30 C 10.293718 11.396335 11.419642 10.343334 9.121443 31 C 8.937215 10.064265 10.147744 9.122062 7.867769 32 H 7.955441 8.388897 8.113235 7.364625 6.876530 33 H 9.046495 10.004714 10.066991 9.182265 8.134941 34 H 5.091737 5.978363 5.818350 4.709311 3.526966 35 H 6.793348 8.061435 8.385722 7.534704 6.162456 36 H 2.942705 4.262034 5.272436 5.281498 4.281285 37 H 1.084398 2.133397 3.385699 3.873395 3.401970 38 H 2.146855 1.083864 2.157577 3.408478 3.872996 39 H 3.873209 3.408590 2.157012 1.083982 2.147649 40 H 3.395681 3.872711 3.390763 2.142452 1.083570 41 H 8.239176 9.026538 8.651210 7.392720 6.419369 42 H 11.896323 12.887254 12.719967 11.529912 10.419567 43 H 11.021288 12.176076 12.282743 11.252777 9.998148 44 H 6.996760 8.149079 8.469491 7.717633 6.493500 45 H 5.341422 6.428907 6.724570 6.024269 4.851505 46 H 6.461912 7.449072 7.319450 6.159755 4.928264 47 H 6.817156 7.974736 8.117618 7.145097 5.828710 48 H 7.844277 8.946439 8.938318 7.824929 6.542826 26 27 28 29 30 26 C 0.000000 27 C 1.393740 0.000000 28 C 2.405792 1.385314 0.000000 29 C 2.825190 2.428892 1.384946 0.000000 30 C 2.443008 2.785970 2.380750 1.390402 0.000000 31 C 1.394877 2.378960 2.720512 2.394059 1.384305 32 H 5.560341 5.493602 6.271402 7.038835 7.092103 33 H 3.049536 3.542839 3.917672 3.899502 3.446115 34 H 3.196796 3.609159 4.993511 5.876996 5.634957 35 H 2.758432 4.040110 4.998651 5.055698 4.099473 36 H 7.296761 8.316114 9.604946 10.031163 9.209368 37 H 8.304469 9.118297 10.487119 11.128868 10.479940 38 H 10.013731 10.597368 11.981555 12.807237 12.337459 39 H 8.132041 8.174809 9.462158 10.593132 10.567391 40 H 5.898385 6.137785 7.480859 8.486435 8.320474 41 H 2.146023 1.081634 2.146003 3.402895 3.867497 42 H 3.908172 3.404860 2.147673 1.083164 2.162243 43 H 3.410115 3.868863 3.377286 2.162219 1.083386 44 H 2.752553 3.992773 4.928298 4.987493 4.058819 45 H 3.461317 4.469173 5.690090 6.121586 5.430865 46 H 3.332294 3.678257 4.770500 5.475983 5.248186 47 H 4.010199 4.742967 5.666710 5.989965 5.425560 48 H 2.668777 3.205883 3.956659 4.270910 3.875583 31 32 33 34 35 31 C 0.000000 32 H 6.400573 0.000000 33 H 2.984129 4.162715 0.000000 34 H 4.434793 5.024348 4.939090 0.000000 35 H 2.823833 7.125581 4.718391 3.491070 0.000000 36 H 7.845892 8.834292 8.538075 5.235659 5.212366 37 H 9.101281 8.413138 9.218193 5.622185 6.806212 38 H 10.990757 9.135216 10.836420 6.999058 8.928199 39 H 9.422582 7.412623 9.462378 4.995958 8.072217 40 H 7.124808 6.523882 7.562753 2.752503 5.623883 41 H 3.367012 5.155377 4.125625 3.169552 4.522593 42 H 3.386798 7.797387 4.661495 6.930411 6.062996 43 H 2.135598 7.884680 3.962231 6.556527 4.572175 44 H 2.821506 5.160941 2.696581 3.633624 2.562800 45 H 4.113729 4.605081 3.796872 2.539711 3.070101 46 H 4.258844 7.389557 6.179790 2.648223 3.061398 47 H 4.432712 8.586265 6.758331 3.889349 2.512538 48 H 3.076728 7.833567 5.640728 3.743231 2.473980 36 37 38 39 40 36 H 0.000000 37 H 2.336746 0.000000 38 H 4.726997 2.457395 0.000000 39 H 6.291851 4.957336 4.303461 0.000000 40 H 4.747443 4.298090 4.956557 2.472131 0.000000 41 H 8.219268 8.790008 10.064957 7.332905 5.455499 42 H 11.095097 12.211942 13.878603 11.571581 9.507874 43 H 9.719368 11.123810 13.085430 11.529230 9.238703 44 H 5.985920 7.000068 8.945226 8.242356 6.076014 45 H 4.836159 5.446996 7.240869 6.598892 4.561286 46 H 5.816867 6.899397 8.476029 6.380994 4.040883 47 H 5.393070 7.007589 8.908589 7.556099 5.157857 48 H 6.714340 8.125957 9.936943 8.085986 5.700402 41 42 43 44 45 41 H 0.000000 42 H 4.287880 0.000000 43 H 4.950476 2.518522 0.000000 44 H 4.475610 5.984433 4.538605 0.000000 45 H 4.538579 7.176752 6.087383 1.771961 0.000000 46 H 3.517851 6.435867 6.082633 4.762128 4.411235 47 H 4.911804 6.909437 6.006006 4.907049 4.852858 48 H 3.563900 5.172156 4.573768 4.424166 4.756154 46 47 48 46 H 0.000000 47 H 1.775970 0.000000 48 H 1.774630 1.771174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319116 0.0729770 0.0655487 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4931833084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4507271563 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000203 -0.000036 0.000024 Rot= 1.000000 0.000000 0.000002 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3636 3493. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2965 2756. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.85D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004650 0.000002399 -0.000001865 2 9 0.000000780 0.000006147 -0.000000619 3 9 -0.000001683 0.000000537 -0.000000877 4 8 -0.000002997 -0.000000708 -0.000002678 5 7 0.000002198 -0.000001923 0.000004797 6 7 0.000004368 -0.000000409 0.000002406 7 7 0.000005950 -0.000000776 -0.000004890 8 7 -0.000004623 0.000000919 0.000005770 9 7 0.000005436 -0.000004330 0.000000381 10 6 -0.000002368 0.000000067 -0.000003595 11 6 0.000002983 -0.000000103 0.000007544 12 6 -0.000001651 -0.000003901 0.000000065 13 6 0.000002107 0.000006567 0.000002925 14 6 -0.000001141 -0.000001403 0.000003741 15 6 -0.000003875 0.000005363 0.000001211 16 6 0.000001860 0.000003736 0.000000720 17 6 0.000003241 0.000002065 -0.000001379 18 6 -0.000001168 -0.000002843 0.000001316 19 6 -0.000016625 0.000002557 -0.000012576 20 6 -0.000000260 0.000002161 0.000001681 21 6 -0.000000592 0.000001171 -0.000005865 22 6 0.000013521 -0.000006391 -0.000002081 23 6 0.000001902 -0.000000867 0.000004783 24 6 -0.000002955 0.000000170 0.000005402 25 6 0.000002435 -0.000005628 -0.000000519 26 6 -0.000002080 -0.000006090 -0.000000271 27 6 0.000003267 -0.000000833 -0.000003835 28 6 -0.000000456 -0.000000836 0.000005745 29 6 -0.000005185 0.000003949 -0.000002610 30 6 0.000004343 0.000000920 -0.000002945 31 6 -0.000003311 0.000001341 0.000000513 32 1 0.000002960 -0.000001134 -0.000002246 33 1 0.000003190 -0.000000106 0.000000425 34 1 -0.000000306 0.000000533 -0.000004642 35 1 -0.000000071 -0.000000703 0.000002338 36 1 0.000003253 0.000001526 0.000001897 37 1 -0.000001420 -0.000000265 -0.000000487 38 1 0.000000975 -0.000001992 -0.000001562 39 1 -0.000001680 -0.000001969 -0.000001420 40 1 -0.000001502 -0.000000755 -0.000000029 41 1 -0.000000500 -0.000000028 0.000000157 42 1 -0.000002482 0.000000022 0.000001941 43 1 -0.000000319 0.000001880 0.000000920 44 1 0.000002215 -0.000002331 -0.000001988 45 1 0.000001674 0.000003580 0.000002687 46 1 -0.000000499 -0.000000465 0.000000621 47 1 -0.000002424 -0.000000403 -0.000001104 48 1 -0.000001836 -0.000000417 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016625 RMS 0.000003476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000014331 RMS 0.000002539 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 DE= 4.11D-09 DEPred=-6.87D-10 R=-5.98D+00 Trust test=-5.98D+00 RLast= 6.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00000 0.00016 0.00148 0.00233 0.00337 Eigenvalues --- 0.00616 0.00848 0.01094 0.01215 0.01296 Eigenvalues --- 0.01342 0.01450 0.01713 0.01732 0.01797 Eigenvalues --- 0.01934 0.01997 0.02040 0.02078 0.02137 Eigenvalues --- 0.02148 0.02179 0.02193 0.02206 0.02219 Eigenvalues --- 0.02261 0.02301 0.02354 0.02478 0.02500 Eigenvalues --- 0.02702 0.02876 0.03057 0.03226 0.03996 Eigenvalues --- 0.04211 0.04439 0.04860 0.05047 0.05384 Eigenvalues --- 0.05428 0.05524 0.06262 0.06348 0.06680 Eigenvalues --- 0.07169 0.08027 0.08548 0.09082 0.10657 Eigenvalues --- 0.12100 0.12586 0.13812 0.13988 0.14292 Eigenvalues --- 0.14646 0.15309 0.15502 0.15705 0.15819 Eigenvalues --- 0.15839 0.15924 0.15964 0.16079 0.16254 Eigenvalues --- 0.17061 0.17442 0.18189 0.18499 0.19775 Eigenvalues --- 0.19912 0.21016 0.21620 0.21922 0.22208 Eigenvalues --- 0.22555 0.22671 0.23173 0.23279 0.24054 Eigenvalues --- 0.24260 0.24630 0.25108 0.25579 0.26756 Eigenvalues --- 0.27687 0.28362 0.28866 0.29632 0.30348 Eigenvalues --- 0.31780 0.31898 0.32455 0.32842 0.33288 Eigenvalues --- 0.33844 0.34511 0.34601 0.34632 0.34775 Eigenvalues --- 0.35192 0.35351 0.35430 0.35487 0.35554 Eigenvalues --- 0.35612 0.35699 0.35840 0.36196 0.36259 Eigenvalues --- 0.36781 0.37206 0.38498 0.38989 0.39230 Eigenvalues --- 0.40376 0.42451 0.43018 0.43243 0.44217 Eigenvalues --- 0.44417 0.45975 0.46280 0.46608 0.47172 Eigenvalues --- 0.47505 0.47784 0.48934 0.49356 0.49728 Eigenvalues --- 0.50548 0.52016 0.54010 0.54985 0.59218 Eigenvalues --- 0.62841 0.63353 1.24548 Eigenvalue 1 is 2.41D-10 Eigenvector: D76 D74 D75 D73 D18 1 0.40829 0.38378 0.38125 0.35675 -0.22784 D19 D17 D63 D67 D65 1 -0.21669 -0.18236 -0.17660 -0.17593 -0.17450 En-DIIS/RFO-DIIS IScMMF= 0 using points: 111 110 109 108 107 RFO step: Lambda=-3.11456240D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00569 0.00340 1.05559 0.02020 -0.08488 Iteration 1 RMS(Cart)= 0.00021148 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27541 0.00000 0.00001 0.00000 0.00001 3.27542 R2 3.24658 0.00000 0.00001 0.00000 0.00001 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84109 0.00000 -0.00001 0.00000 -0.00001 1.84108 R7 2.55557 0.00000 0.00001 0.00000 0.00001 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73563 0.00001 0.00002 0.00000 0.00002 2.73565 R10 2.49453 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49728 0.00000 0.00000 0.00000 -0.00001 2.49727 R13 2.46221 0.00000 -0.00001 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 -0.00001 2.60716 R15 2.19180 0.00001 0.00000 0.00000 0.00001 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 -0.00001 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95521 0.00001 0.00002 0.00000 0.00002 2.95523 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 -0.00001 0.00000 -0.00001 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06363 0.00000 0.00001 0.00000 0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 -0.00001 0.00000 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71263 -0.00001 -0.00004 0.00000 -0.00004 2.71259 R33 2.64609 0.00000 -0.00001 0.00000 -0.00001 2.64608 R34 2.64534 0.00000 0.00001 0.00000 0.00001 2.64535 R35 2.61840 0.00000 0.00001 0.00000 0.00001 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64505 -0.00001 -0.00003 0.00000 -0.00003 2.64502 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 -0.00001 -0.00001 0.00000 -0.00001 2.64399 R40 2.61940 0.00000 -0.00001 0.00000 -0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63379 0.00000 0.00001 0.00000 0.00001 2.63380 R44 2.63594 0.00001 0.00001 0.00000 0.00001 2.63594 R45 2.61786 0.00000 -0.00001 0.00000 -0.00001 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00001 0.00000 0.00001 2.61718 R48 2.62748 -0.00001 -0.00002 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 -0.00001 0.00000 -0.00001 2.04688 R50 2.61596 0.00000 0.00001 0.00000 0.00001 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 -0.00001 0.00000 -0.00001 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 -0.00001 0.00000 -0.00001 1.91279 A4 2.11289 0.00001 0.00005 0.00000 0.00005 2.11294 A5 2.25562 -0.00001 -0.00004 0.00000 -0.00005 2.25557 A6 1.78837 0.00000 -0.00001 0.00000 -0.00001 1.78836 A7 1.78573 0.00000 -0.00001 0.00000 -0.00001 1.78571 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00893 0.00000 0.00001 0.00000 0.00001 2.00895 A10 2.12276 0.00000 0.00001 0.00000 0.00001 2.12276 A11 2.15147 0.00000 -0.00002 0.00000 -0.00002 2.15145 A12 1.92892 0.00001 0.00002 0.00000 0.00002 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20987 0.00000 -0.00001 0.00000 -0.00002 2.20985 A15 1.95447 0.00000 0.00002 0.00000 0.00002 1.95449 A16 1.90070 0.00000 -0.00002 0.00000 -0.00002 1.90068 A17 1.86024 0.00000 0.00001 0.00000 0.00001 1.86025 A18 1.93138 -0.00001 -0.00006 0.00000 -0.00006 1.93132 A19 1.91783 0.00000 0.00004 0.00000 0.00005 1.91788 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91354 0.00000 0.00002 0.00000 0.00002 1.91356 A22 1.92947 0.00000 -0.00002 0.00000 -0.00002 1.92945 A23 1.86964 0.00000 -0.00001 0.00000 -0.00001 1.86962 A24 1.91501 0.00000 0.00001 0.00000 0.00001 1.91502 A25 1.90807 0.00000 0.00001 0.00000 0.00001 1.90808 A26 1.92754 0.00000 -0.00001 0.00000 -0.00001 1.92753 A27 1.94412 0.00000 -0.00001 0.00000 -0.00001 1.94411 A28 1.92661 0.00001 0.00002 0.00000 0.00002 1.92663 A29 1.88488 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91485 0.00000 -0.00001 0.00000 -0.00001 1.91484 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88995 0.00000 -0.00001 0.00000 -0.00001 1.88994 A33 1.92284 0.00000 0.00000 0.00000 -0.00001 1.92283 A34 1.92531 0.00000 0.00002 0.00000 0.00002 1.92533 A35 1.92875 0.00000 0.00002 0.00000 0.00002 1.92876 A36 1.89869 0.00000 -0.00001 0.00000 -0.00001 1.89867 A37 1.89667 0.00000 -0.00001 0.00000 -0.00001 1.89666 A38 1.89085 0.00000 -0.00001 0.00000 -0.00001 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14637 0.00000 -0.00001 0.00000 -0.00001 2.14636 A41 2.15196 0.00000 0.00000 0.00000 0.00000 2.15197 A42 1.92594 0.00000 0.00001 0.00000 0.00001 1.92595 A43 2.10973 0.00000 0.00001 0.00000 0.00002 2.10975 A44 2.24730 0.00000 -0.00003 0.00000 -0.00003 2.24727 A45 1.99295 0.00000 -0.00001 0.00000 -0.00001 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 -0.00001 0.00000 -0.00001 2.11337 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00001 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09289 0.00000 -0.00001 0.00000 -0.00001 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08789 0.00000 0.00001 0.00000 0.00001 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09959 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09158 0.00000 0.00001 0.00000 0.00001 2.09159 A66 2.09924 0.00000 -0.00001 0.00000 -0.00001 2.09923 A67 2.13974 0.00001 0.00002 0.00000 0.00002 2.13976 A68 2.04378 0.00000 -0.00001 0.00000 -0.00001 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07604 0.00000 -0.00001 0.00000 -0.00001 2.07603 A74 2.13822 0.00000 0.00001 0.00000 0.00001 2.13823 A75 2.06203 0.00000 -0.00001 0.00000 -0.00001 2.06202 A76 2.10252 0.00000 0.00001 0.00000 0.00001 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08162 0.00000 0.00001 0.00000 0.00001 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 -0.00001 0.00000 -0.00001 2.08327 A81 2.08376 0.00000 0.00001 0.00000 0.00001 2.08378 A82 2.05170 0.00000 -0.00001 0.00000 -0.00001 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14144 0.00000 0.00004 0.00000 0.00004 3.14148 A85 3.14195 0.00000 -0.00004 0.00000 -0.00004 3.14191 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12770 0.00000 -0.00007 -0.00001 -0.00008 3.12762 D3 0.00809 0.00000 -0.00002 0.00000 -0.00002 0.00807 D4 -3.11305 0.00000 -0.00003 0.00000 -0.00003 -3.11308 D5 1.26402 0.00000 0.00003 -0.00001 0.00003 1.26404 D6 -0.84944 0.00000 0.00002 -0.00001 0.00001 -0.84943 D7 -2.95048 0.00000 0.00005 -0.00001 0.00004 -2.95044 D8 0.00510 0.00000 -0.00001 0.00000 -0.00001 0.00509 D9 3.08671 0.00000 -0.00007 0.00001 -0.00005 3.08665 D10 -0.00613 0.00000 0.00002 0.00000 0.00002 -0.00610 D11 -3.14018 0.00000 -0.00001 0.00000 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0.00000 0.00011 0.00000 0.00010 0.95245 D31 3.07450 0.00000 0.00010 0.00000 0.00010 3.07460 D32 -1.09238 0.00000 0.00011 -0.00001 0.00010 -1.09228 D33 3.07653 0.00000 0.00006 -0.00001 0.00005 3.07658 D34 -1.08450 0.00000 0.00006 -0.00001 0.00005 -1.08445 D35 1.03180 0.00000 0.00006 -0.00001 0.00005 1.03186 D36 -1.11150 0.00000 0.00006 -0.00001 0.00005 -1.11145 D37 1.01066 0.00000 0.00005 -0.00001 0.00005 1.01071 D38 3.12696 0.00000 0.00006 -0.00001 0.00005 3.12701 D39 -1.04230 0.00000 0.00008 0.00000 0.00008 -1.04222 D40 1.08949 0.00000 0.00007 0.00000 0.00007 1.08957 D41 -3.13058 0.00000 0.00008 0.00000 0.00009 -3.13049 D42 3.12830 0.00000 0.00006 0.00000 0.00006 3.12837 D43 -1.02309 0.00000 0.00005 0.00000 0.00005 -1.02303 D44 1.04003 0.00000 0.00006 0.00000 0.00007 1.04009 D45 1.02375 0.00000 0.00005 0.00000 0.00005 1.02381 D46 -3.12763 0.00000 0.00004 0.00000 0.00004 -3.12759 D47 -1.06452 0.00000 0.00005 0.00000 0.00005 -1.06447 D48 -0.02872 0.00000 -0.00012 0.00000 -0.00012 -0.02884 D49 -3.13847 0.00000 -0.00005 0.00000 -0.00005 -3.13852 D50 2.04350 0.00000 -0.00010 0.00000 -0.00010 2.04341 D51 -1.06624 0.00000 -0.00003 0.00000 -0.00003 -1.06627 D52 -2.13099 0.00000 -0.00008 0.00000 -0.00008 -2.13108 D53 1.04245 0.00000 -0.00001 0.00000 -0.00001 1.04243 D54 1.00693 0.00000 0.00008 -0.00001 0.00008 1.00701 D55 3.10341 0.00000 0.00008 0.00000 0.00007 3.10349 D56 -1.08925 0.00000 0.00009 0.00000 0.00008 -1.08917 D57 -1.13165 0.00000 0.00007 0.00000 0.00007 -1.13158 D58 0.96483 0.00000 0.00007 0.00000 0.00006 0.96490 D59 3.05535 0.00000 0.00008 0.00000 0.00007 3.05543 D60 3.08489 0.00000 0.00009 0.00000 0.00008 3.08497 D61 -1.10182 0.00000 0.00008 0.00000 0.00008 -1.10174 D62 0.98870 0.00000 0.00009 0.00000 0.00009 0.98879 D63 2.36966 0.00000 0.00001 0.00003 0.00004 2.36970 D64 -0.78742 0.00000 -0.00007 0.00002 -0.00005 -0.78747 D65 -1.76459 0.00000 0.00000 0.00002 0.00003 -1.76456 D66 1.36152 0.00000 -0.00008 0.00002 -0.00006 1.36146 D67 0.30966 0.00000 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D86 3.13918 0.00000 0.00003 0.00000 0.00003 3.13920 D87 -3.11598 0.00000 -0.00003 0.00000 -0.00003 -3.11601 D88 0.01592 0.00000 -0.00001 0.00000 -0.00001 0.01591 D89 3.13797 0.00000 0.00002 0.00000 0.00002 3.13799 D90 0.00042 0.00000 -0.00001 0.00000 -0.00001 0.00041 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D92 -3.13150 0.00000 -0.00004 0.00000 -0.00003 -3.13153 D93 -3.14157 0.00000 -0.00004 0.00000 -0.00003 3.14158 D94 0.00317 0.00000 -0.00002 0.00000 -0.00002 0.00315 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00403 D96 3.14071 0.00000 0.00001 0.00000 0.00001 3.14073 D97 -0.00004 0.00000 0.00002 0.00000 0.00002 -0.00001 D98 -3.13510 0.00000 0.00001 0.00000 0.00001 -3.13508 D99 3.13841 0.00000 0.00001 0.00000 0.00001 3.13841 D100 0.00335 0.00000 -0.00001 0.00000 -0.00001 0.00334 D101 -3.10967 0.00000 0.00004 0.00000 0.00003 -3.10964 D102 0.02717 0.00000 0.00001 0.00000 0.00001 0.02718 D103 0.00178 0.00000 -0.00003 0.00000 -0.00003 0.00175 D104 3.13863 0.00000 -0.00006 0.00000 -0.00006 3.13857 D105 -0.02220 0.00000 0.00003 0.00000 0.00004 -0.02217 D106 3.10870 0.00000 -0.00001 0.00000 0.00000 3.10870 D107 -3.13290 0.00000 0.00010 0.00000 0.00010 -3.13280 D108 -0.00200 0.00000 0.00006 0.00000 0.00007 -0.00193 D109 3.13920 0.00000 -0.00002 0.00000 -0.00002 3.13918 D110 -0.00040 0.00000 -0.00003 0.00000 -0.00003 -0.00042 D111 0.00239 0.00000 0.00001 0.00000 0.00001 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14048 0.00000 0.00005 0.00000 0.00005 -3.14043 D114 0.00058 0.00000 0.00003 0.00000 0.00003 0.00061 D115 -0.00089 0.00000 0.00005 0.00000 0.00005 -0.00083 D116 3.14017 0.00000 0.00004 0.00000 0.00004 3.14021 D117 0.00071 0.00000 -0.00002 0.00000 -0.00002 0.00068 D118 3.14119 0.00000 -0.00003 0.00000 -0.00003 3.14116 D119 -3.14034 0.00000 -0.00001 0.00000 -0.00001 -3.14035 D120 0.00014 0.00000 -0.00002 0.00000 -0.00002 0.00012 D121 3.13184 0.00000 -0.00008 0.00000 -0.00008 3.13177 D122 0.00076 0.00000 -0.00004 0.00000 -0.00004 0.00072 D123 -0.00867 0.00000 -0.00006 0.00000 -0.00006 -0.00873 D124 -3.13975 0.00000 -0.00003 0.00000 -0.00003 -3.13978 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001339 0.000006 NO RMS Displacement 0.000211 0.000004 NO Predicted change in Energy=-4.741762D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992915 7.927583 6.677147 2 9 0 -2.007181 10.812298 2.835675 3 9 0 2.411846 9.469684 -0.000264 4 8 0 1.072975 8.393443 4.471018 5 7 0 1.117308 11.169545 5.084522 6 7 0 2.151604 10.906377 5.915084 7 7 0 2.700000 12.550440 4.462622 8 7 0 -0.511362 7.358199 6.486198 9 7 0 3.789794 4.282057 11.978698 10 6 0 3.071532 11.758996 5.503610 11 6 0 1.464436 12.145015 4.227314 12 6 0 -0.104895 10.396108 5.145251 13 6 0 -0.064511 9.169011 4.193340 14 6 0 -1.365199 8.319392 4.372094 15 6 0 -1.373719 7.104185 3.433473 16 6 0 -1.499359 7.859259 5.800294 17 6 0 -2.209267 7.235604 8.040471 18 6 0 -0.890934 7.007112 7.765295 19 6 0 2.997877 4.744402 11.268510 20 6 0 0.109708 6.429040 8.681388 21 6 0 -0.108384 6.398535 10.064208 22 6 0 0.832838 5.843728 10.916370 23 6 0 2.017544 5.316308 10.389666 24 6 0 2.251326 5.349056 9.010585 25 6 0 1.300645 5.902690 8.167361 26 6 0 0.062353 9.652422 2.751271 27 6 0 1.187872 9.325571 1.997013 28 6 0 1.313100 9.799844 0.701456 29 6 0 0.352727 10.600417 0.105758 30 6 0 -0.775806 10.932660 0.846855 31 6 0 -0.899419 10.457770 2.141269 32 1 0 4.042512 11.816271 5.974907 33 1 0 0.795190 12.524374 3.468612 34 1 0 0.904882 7.946718 5.320345 35 1 0 -2.219825 8.956957 4.135786 36 1 0 -2.757783 7.021954 8.945680 37 1 0 -1.011573 6.825657 10.485800 38 1 0 0.658251 5.825581 11.985925 39 1 0 3.170068 4.940588 8.605515 40 1 0 1.475480 5.924367 7.098210 41 1 0 1.961230 8.705593 2.429999 42 1 0 0.485204 10.953996 -0.909461 43 1 0 -1.559172 11.555919 0.432593 44 1 0 -0.946165 11.045194 4.900583 45 1 0 -0.210391 10.061387 6.177540 46 1 0 -0.494494 6.482338 3.614583 47 1 0 -2.270283 6.502764 3.599892 48 1 0 -1.365026 7.426597 2.389900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904096 0.000000 3 F 8.727963 5.419683 0.000000 4 O 4.649246 4.244121 4.789910 0.000000 5 N 5.471809 3.866183 5.515469 2.843430 0.000000 6 N 5.993332 5.175626 6.092878 3.092508 1.352354 7 N 7.660562 5.275003 5.430603 4.464068 2.190559 8 N 2.553187 5.243528 7.421435 2.764562 4.375342 9 N 9.348874 12.642936 13.126529 8.980527 10.104917 10 C 7.268729 5.814417 5.997397 4.048138 2.083766 11 C 6.607298 3.970506 5.091895 3.779805 1.344190 12 C 4.096459 3.020935 5.802463 2.419222 1.447644 13 C 4.035591 2.884027 4.879453 1.404452 2.488581 14 C 2.848901 2.997884 5.891245 2.441303 3.846266 15 C 3.717687 3.809034 5.631753 2.953811 5.045625 16 C 1.733276 4.215126 7.178961 2.944356 4.279868 17 C 1.718019 6.318502 9.539351 4.985448 5.939665 18 C 2.539618 6.326658 8.790707 4.078126 5.342792 19 C 8.191632 11.531811 12.233437 7.951518 9.113765 20 C 3.986086 7.607005 9.482428 4.744890 6.035320 21 C 4.704327 8.679771 10.820218 6.054671 7.004437 22 C 6.078639 9.902021 11.610931 6.935508 7.902892 23 C 6.760640 10.171878 11.196278 6.737311 7.950809 24 C 6.292519 9.279623 9.909629 5.591465 7.111826 25 C 4.975498 7.966984 8.981554 4.463030 6.105511 26 C 5.265190 2.373901 3.622769 2.358795 2.976348 27 C 6.429386 3.622440 2.346912 2.646274 3.596933 28 C 7.599737 4.074827 1.344865 4.030536 4.596268 29 C 7.843501 3.614762 2.351546 4.944187 5.069179 30 C 6.923754 2.342259 3.608190 4.795849 4.647345 31 C 5.599889 1.354631 4.065336 3.685039 3.638206 32 H 8.069217 6.889232 6.623308 4.774471 3.125357 33 H 6.765717 3.344413 4.896714 4.259879 2.133187 34 H 4.127239 4.781762 5.735787 0.974256 3.238418 35 H 2.848823 2.275477 6.230745 3.357447 4.114863 36 H 2.453915 7.229266 10.618210 6.047999 6.864939 37 H 4.432358 8.683833 11.343201 6.555981 7.250883 38 H 6.777356 10.756344 12.650032 7.952341 8.740598 39 H 7.114991 9.724810 9.754335 5.780491 7.443865 40 H 4.914949 7.361386 7.989643 3.627738 5.629842 41 H 6.571690 4.511215 2.587097 2.247708 3.718837 42 H 8.877675 4.500901 2.596492 5.987609 6.031073 43 H 7.363076 2.555090 4.506520 5.765269 5.380824 44 H 4.130963 2.333205 6.146281 3.360540 2.075383 45 H 3.541915 3.867866 6.737322 2.709480 2.045847 46 H 4.208342 4.652254 5.517080 2.615868 5.169965 47 H 3.467247 4.384670 6.609544 3.938388 5.954724 48 H 4.613187 3.474773 4.914454 3.348088 5.237616 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472932 6.431724 0.000000 9 N 9.128674 11.226986 7.624313 0.000000 10 C 1.320052 1.359440 5.759307 9.917020 0.000000 11 C 2.203405 1.321498 5.649774 11.283499 2.088229 12 C 2.438197 3.602023 3.345481 9.962240 3.474993 13 C 3.300607 4.375968 2.955658 9.967437 4.273125 14 C 4.630466 5.868203 2.474341 10.036655 5.726760 15 C 5.748301 6.878665 3.182344 10.375314 6.761138 16 C 4.756852 6.436705 1.302944 8.885054 6.015731 17 C 6.083506 8.071517 2.305141 7.760272 7.401593 18 C 5.280586 7.384507 1.379647 6.862063 6.587622 19 C 8.206417 10.360651 6.482067 1.159855 9.079869 20 C 5.645203 7.872683 2.463316 5.387469 6.875980 21 C 6.530192 8.781271 3.726326 4.831206 7.723047 22 C 7.237570 9.493006 4.871029 3.508696 8.324669 23 C 7.161615 9.377008 5.079542 2.595297 8.154303 24 C 6.362066 8.529081 4.247544 3.509283 7.352479 25 C 5.552816 7.737950 2.868481 4.832040 6.672925 26 C 3.993380 4.276028 4.420665 11.308406 4.590009 27 C 4.333476 4.331921 5.187555 11.482207 4.665400 28 C 5.395315 4.861650 6.538618 12.796725 5.476408 29 C 6.089157 5.319261 7.208928 13.881708 6.153943 30 C 5.852980 5.269935 6.681983 13.747478 6.096738 31 C 4.873569 4.766946 5.351292 12.526099 5.363486 32 H 2.099290 2.151360 6.393245 9.637102 1.080834 33 H 3.231563 2.148729 6.123909 12.219861 3.147817 34 H 3.266131 5.015216 1.926477 8.129337 4.388783 35 H 5.106420 6.101198 3.316520 10.930758 6.141728 36 H 6.955238 8.969358 3.347913 7.718613 8.262465 37 H 6.895608 9.100967 4.065787 5.634871 8.113679 38 H 8.056035 10.295269 5.827856 3.491286 9.113163 39 H 6.623166 8.677234 4.887666 3.492290 7.491476 40 H 5.165012 7.235373 2.525465 5.645564 6.255640 41 H 4.126198 4.411370 4.937806 10.681244 4.472485 42 H 7.025210 6.026046 8.283639 14.884211 6.961652 43 H 6.652027 5.947331 7.440759 14.657184 6.870216 44 H 3.262615 3.968891 4.036973 10.875157 4.124929 45 H 2.522283 4.196035 2.737348 9.113482 3.755939 46 H 5.645021 6.909836 3.002265 9.651673 6.642898 47 H 6.656201 7.875431 3.486594 10.576411 7.732212 48 H 6.074741 6.861078 4.184863 11.331608 6.938870 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345958 1.553555 0.000000 14 C 4.760587 2.549292 1.563840 0.000000 15 C 5.839116 3.921334 2.560260 1.535516 0.000000 16 C 5.442983 2.968032 2.521219 1.506478 2.487522 17 C 7.220705 4.774878 4.810245 3.917146 4.683998 18 C 6.668068 4.355202 4.256248 3.668898 4.359723 19 C 10.329519 8.891753 8.888949 8.909406 9.277242 20 C 7.372004 5.318642 5.261214 4.931409 5.495179 21 C 8.340572 6.338512 6.491884 6.137543 6.787169 22 C 9.211331 7.410083 7.553932 7.334018 7.902619 23 C 9.214758 7.603486 7.587670 7.528122 7.942656 24 C 8.347691 6.779773 6.569704 6.589214 6.879361 25 C 7.383591 5.594595 5.322156 5.229839 5.568259 26 C 3.218316 2.512406 1.526218 2.538098 3.003534 27 C 3.605550 3.567731 2.533145 3.629267 3.682353 28 C 4.237264 4.702505 3.806443 4.778976 4.685028 29 C 4.539702 5.064351 4.351015 5.133807 5.126202 30 C 4.232729 4.383403 3.849072 4.427626 4.658896 31 C 3.575778 3.107890 2.562999 3.125091 3.625091 32 H 3.131873 4.461634 5.200923 6.636302 7.615654 33 H 1.080477 2.854959 3.538753 4.813049 5.838138 34 H 4.374188 2.655150 1.924543 2.488239 3.076065 35 H 4.872974 2.750109 2.166485 1.092115 2.154507 36 H 8.144684 5.732887 5.869269 4.953819 5.683909 37 H 8.578744 6.487808 6.781098 6.303466 7.067110 38 H 10.038985 8.262380 8.510305 8.263404 8.883026 39 H 8.601256 7.243032 6.914431 7.064475 7.216451 40 H 6.851177 5.129142 4.619260 4.608395 4.789593 41 H 3.912386 3.807796 2.725390 3.871177 3.833191 42 H 5.363197 6.108928 5.433869 6.185464 6.094073 43 H 4.887652 5.066481 4.698357 5.102196 5.371928 44 H 2.733843 1.090371 2.190335 2.808004 4.226910 45 H 3.309069 1.090316 2.180520 2.761840 4.198605 46 H 6.023185 4.220466 2.781737 2.169497 1.092031 47 H 6.795350 4.715418 3.510909 2.171546 1.092350 48 H 5.800467 4.242391 2.824843 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734911 6.613673 5.702211 0.000000 20 C 3.596571 2.537512 1.474679 4.227614 0.000000 21 C 4.716936 3.034783 2.503548 3.719591 1.400245 22 C 5.972917 4.411635 3.775464 2.453551 2.420878 23 C 6.316450 5.202725 4.266777 1.435442 2.792172 24 C 5.538477 4.939340 3.764796 2.453807 2.421005 25 C 4.155862 3.756627 2.486849 3.720128 1.399857 26 C 3.866642 6.243148 5.748639 10.259109 6.749720 27 C 4.882237 7.240988 6.555133 10.498756 7.364320 28 C 6.137911 8.534842 7.909168 11.834635 8.745844 29 C 6.585736 8.991410 8.551435 12.880091 9.539438 30 C 5.874171 8.214082 7.955376 12.694334 9.080013 31 C 4.527765 6.848257 6.598241 11.451550 7.747397 32 H 6.811811 8.020835 7.118454 8.895213 7.198210 33 H 5.697807 7.609188 7.193378 11.234687 8.049597 34 H 2.453238 4.195556 3.175782 7.072207 3.772567 35 H 2.120046 4.267285 4.329108 9.790085 5.699086 36 H 3.489722 1.079778 2.208768 6.611384 2.940051 37 H 4.822886 2.753573 2.729217 4.584751 2.161129 38 H 6.859530 5.077148 4.648624 2.675347 3.403678 39 H 6.179924 5.875681 4.633382 2.675758 3.403976 40 H 3.778632 4.023004 2.686494 4.593627 2.150926 41 H 4.904167 7.143620 6.283714 9.740890 6.905845 42 H 7.650929 10.059219 9.629281 13.898761 10.611344 43 H 6.517752 8.773115 8.654866 13.586042 9.854576 44 H 3.356439 5.095811 4.951336 9.788050 6.059556 45 H 2.579364 3.930784 3.508946 8.030023 4.423308 46 H 2.771823 4.805866 4.202495 8.590674 5.102982 47 H 2.697438 4.501057 4.416735 9.468529 5.611720 48 H 3.440353 5.716482 5.412541 10.249819 6.538561 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.005996 9.042601 8.998318 7.905035 6.702826 27 C 8.679139 9.581452 9.338050 8.132270 7.057055 28 C 10.062338 10.964760 10.698586 9.472666 8.421858 29 C 10.818464 11.820572 11.681275 10.510824 9.378519 30 C 10.293850 11.396495 11.419784 10.343435 9.121516 31 C 8.937342 10.064417 10.147874 9.122152 7.867834 32 H 7.956392 8.389954 8.114192 7.365362 6.877145 33 H 9.046780 10.005076 10.067341 9.182537 8.135135 34 H 5.091936 5.978566 5.818512 4.709419 3.527063 35 H 6.793370 8.061467 8.385739 7.534706 6.162454 36 H 2.942629 4.261970 5.272387 5.281474 4.281281 37 H 1.084400 2.133408 3.385695 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147641 40 H 3.395675 3.872704 3.390760 2.142452 1.083569 41 H 8.239354 9.026740 8.651400 7.392876 6.419498 42 H 11.896470 12.887435 12.720136 11.530042 10.419661 43 H 11.021406 12.176224 12.282872 11.252866 9.998209 44 H 6.996880 8.149220 8.469577 7.717645 6.493484 45 H 5.341636 6.429112 6.724691 6.024305 4.851533 46 H 6.461716 7.448874 7.319270 6.159602 4.928114 47 H 6.817041 7.974618 8.117522 7.145039 5.828669 48 H 7.844174 8.946327 8.938196 7.824810 6.542717 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405794 1.385310 0.000000 29 C 2.825200 2.428897 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384309 32 H 5.560192 5.493286 6.270961 7.038445 7.091817 33 H 3.049547 3.542900 3.917709 3.899508 3.446040 34 H 3.196783 3.609135 4.993481 5.876982 5.634952 35 H 2.758421 4.040127 4.998664 5.055701 4.099471 36 H 7.296796 8.316179 9.604998 10.031197 9.209388 37 H 8.304628 9.118478 10.487291 11.129034 10.480092 38 H 10.013922 10.597584 11.981770 12.807450 12.337652 39 H 8.132124 8.174930 9.462286 10.593250 10.567481 40 H 5.898406 6.137843 7.480919 8.486484 8.320500 41 H 2.146027 1.081634 2.146001 3.402901 3.867498 42 H 3.908179 3.404864 2.147681 1.083161 2.162232 43 H 3.410119 3.868864 3.377282 2.162213 1.083387 44 H 2.752538 3.992735 4.928270 4.987514 4.058867 45 H 3.461353 4.469158 5.690073 6.121617 5.430932 46 H 3.332389 3.678432 4.770697 5.476150 5.248316 47 H 4.010199 4.743026 5.666771 5.989985 5.425556 48 H 2.668763 3.205894 3.956704 4.270962 3.875648 31 32 33 34 35 31 C 0.000000 32 H 6.400389 0.000000 33 H 2.984023 4.162694 0.000000 34 H 4.434795 5.024600 4.939219 0.000000 35 H 2.823829 7.125650 4.718252 3.491068 0.000000 36 H 7.845914 8.834873 8.538064 5.235777 5.212362 37 H 9.101429 8.414164 9.218498 5.622410 6.806246 38 H 10.990939 9.136406 10.836844 6.999285 8.928242 39 H 9.422659 7.413250 9.462644 4.996021 8.072213 40 H 7.124826 6.524261 7.562861 2.752506 5.623862 41 H 3.367017 5.155038 4.125706 3.169521 4.522622 42 H 3.386795 7.796953 4.661513 6.930392 6.062992 43 H 2.135598 7.884407 3.962112 6.556525 4.572167 44 H 2.821536 5.160971 2.696449 3.633610 2.562783 45 H 4.113802 4.605199 3.796814 2.539772 3.070236 46 H 4.258952 7.389614 6.179870 2.648073 3.061398 47 H 4.432710 8.586351 6.758265 3.889298 2.512527 48 H 3.076786 7.833452 5.640699 3.743063 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336610 0.000000 38 H 4.726910 2.457405 0.000000 39 H 6.291837 4.957326 4.303441 0.000000 40 H 4.747458 4.298084 4.956549 2.472128 0.000000 41 H 8.219357 8.790201 10.065184 7.333045 5.455581 42 H 11.095122 12.212105 13.878817 11.571704 9.507923 43 H 9.719371 11.123948 13.085611 11.529309 9.238720 44 H 5.985919 7.000244 8.945421 8.242336 6.075919 45 H 4.836316 5.447287 7.241127 6.598875 4.561220 46 H 5.816723 6.899193 8.475820 6.380863 4.040766 47 H 5.393020 7.007449 8.908447 7.556062 5.157859 48 H 6.714295 8.125863 9.936830 8.085863 5.700294 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475540 5.984459 4.538673 0.000000 45 H 4.538522 7.176782 6.087467 1.771965 0.000000 46 H 3.518051 6.436032 6.082748 4.762085 4.411242 47 H 4.911905 6.909446 6.005984 4.907011 4.852960 48 H 3.563905 5.172203 4.573844 4.424162 4.756208 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319162 0.0729740 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4782049856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4357488840 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000203 0.000043 -0.000031 Rot= 1.000000 -0.000001 -0.000001 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3003 2532. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2126 326. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.89D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001811 0.000001303 2 9 0.000000481 0.000001710 0.000001306 3 9 -0.000001333 -0.000000593 -0.000000828 4 8 -0.000000283 -0.000000652 -0.000000002 5 7 0.000001425 -0.000000057 -0.000000031 6 7 0.000001708 -0.000001200 -0.000000178 7 7 0.000002213 -0.000001284 -0.000000560 8 7 -0.000000744 0.000000246 -0.000000155 9 7 -0.000000425 -0.000002792 -0.000002305 10 6 0.000001855 -0.000001918 -0.000000593 11 6 0.000001624 -0.000000880 0.000000164 12 6 0.000001198 0.000000044 0.000000351 13 6 -0.000000562 0.000000770 0.000000108 14 6 -0.000000258 0.000001457 0.000000689 15 6 -0.000001601 0.000001445 0.000000485 16 6 0.000000240 0.000000926 0.000000843 17 6 0.000000254 0.000001417 0.000000834 18 6 0.000000027 0.000000383 0.000000255 19 6 0.000000600 -0.000003109 -0.000000828 20 6 -0.000000067 -0.000000323 -0.000000423 21 6 0.000000600 -0.000000499 0.000000087 22 6 0.000000012 -0.000000836 -0.000000686 23 6 -0.000000071 -0.000001654 -0.000001502 24 6 -0.000000704 -0.000001696 -0.000001326 25 6 -0.000000592 -0.000000905 -0.000000794 26 6 -0.000000336 0.000000612 0.000000304 27 6 -0.000000936 -0.000000189 -0.000000121 28 6 -0.000001562 0.000000207 -0.000000208 29 6 -0.000000551 0.000000758 0.000000260 30 6 -0.000000292 0.000001253 0.000001082 31 6 -0.000000046 0.000001282 0.000000641 32 1 0.000002296 -0.000002367 -0.000000968 33 1 0.000001751 0.000000078 0.000000345 34 1 -0.000000332 -0.000000251 -0.000000496 35 1 -0.000000368 0.000001941 0.000000969 36 1 0.000000393 0.000001529 0.000001029 37 1 0.000000970 0.000000173 0.000000384 38 1 0.000000892 -0.000001064 -0.000000405 39 1 -0.000000958 -0.000002308 -0.000001651 40 1 -0.000000967 -0.000000982 -0.000000795 41 1 -0.000001101 -0.000000615 -0.000000619 42 1 -0.000000970 0.000000804 0.000000293 43 1 -0.000000085 0.000001909 0.000001224 44 1 0.000001260 0.000001053 0.000000961 45 1 0.000001343 0.000000215 0.000000330 46 1 -0.000002069 0.000000818 0.000000020 47 1 -0.000002029 0.000001875 0.000000756 48 1 -0.000001877 0.000001461 0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003109 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000620 RMS 0.000000125 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 DE= -4.58D-09 DEPred=-4.74D-09 R= 9.66D-01 Trust test= 9.66D-01 RLast= 6.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00000 0.00145 0.00228 0.00282 0.00428 Eigenvalues --- 0.00620 0.00861 0.00955 0.01047 0.01370 Eigenvalues --- 0.01412 0.01512 0.01643 0.01889 0.01928 Eigenvalues --- 0.01948 0.02059 0.02097 0.02120 0.02146 Eigenvalues --- 0.02163 0.02203 0.02211 0.02227 0.02238 Eigenvalues --- 0.02247 0.02377 0.02456 0.02581 0.02591 Eigenvalues --- 0.02776 0.03262 0.03402 0.03981 0.04388 Eigenvalues --- 0.04416 0.04866 0.04878 0.05292 0.05537 Eigenvalues --- 0.05566 0.05872 0.06044 0.06503 0.07008 Eigenvalues --- 0.07675 0.08202 0.08526 0.09355 0.11868 Eigenvalues --- 0.12712 0.12863 0.13972 0.14347 0.14735 Eigenvalues --- 0.14845 0.15088 0.15442 0.15597 0.15776 Eigenvalues --- 0.15910 0.15946 0.15998 0.16113 0.16233 Eigenvalues --- 0.17073 0.17408 0.18311 0.19458 0.20495 Eigenvalues --- 0.20879 0.21537 0.21777 0.21994 0.22174 Eigenvalues --- 0.22849 0.23092 0.23216 0.23829 0.24134 Eigenvalues --- 0.24674 0.25156 0.25404 0.25790 0.27296 Eigenvalues --- 0.27973 0.28030 0.29584 0.30531 0.30944 Eigenvalues --- 0.31338 0.32307 0.33103 0.33722 0.34044 Eigenvalues --- 0.34407 0.34522 0.34582 0.34683 0.35226 Eigenvalues --- 0.35384 0.35397 0.35502 0.35554 0.35607 Eigenvalues --- 0.35635 0.35805 0.35993 0.36241 0.36446 Eigenvalues --- 0.37560 0.37992 0.38720 0.39515 0.40411 Eigenvalues --- 0.42317 0.42909 0.42989 0.43938 0.44143 Eigenvalues --- 0.45074 0.45683 0.46036 0.46715 0.47179 Eigenvalues --- 0.47929 0.48553 0.49141 0.49387 0.50630 Eigenvalues --- 0.51812 0.52804 0.54065 0.55342 0.59764 Eigenvalues --- 0.62163 0.66624 1.26532 Eigenvalue 1 is 2.39D-08 Eigenvector: D65 D54 D67 D55 D56 1 -0.23072 -0.20452 -0.19697 -0.19530 -0.19033 D45 A84 D63 D31 D66 1 0.18578 0.18192 -0.16080 0.15302 -0.14277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 112 111 110 109 108 RFO step: Lambda=-8.67637817D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.25666 0.01180 0.06568 0.64369 0.02217 Iteration 1 RMS(Cart)= 0.00023594 RMS(Int)= 0.00000001 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 3.27542 0.00000 0.00000 0.00000 0.00000 3.27541 R2 3.24659 0.00000 0.00000 0.00004 0.00003 3.24662 R3 2.55988 0.00000 0.00000 -0.00001 -0.00001 2.55987 R4 2.54143 0.00000 0.00000 -0.00001 -0.00001 2.54142 R5 2.65403 0.00000 0.00000 0.00001 0.00001 2.65404 R6 1.84108 0.00000 0.00000 -0.00001 -0.00001 1.84107 R7 2.55558 0.00000 0.00000 -0.00003 -0.00003 2.55555 R8 2.54015 0.00000 0.00000 -0.00001 -0.00001 2.54014 R9 2.73565 0.00000 0.00000 0.00001 0.00001 2.73566 R10 2.49454 0.00000 0.00000 0.00001 0.00001 2.49455 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56898 R12 2.49727 0.00000 0.00000 -0.00002 -0.00002 2.49725 R13 2.46221 0.00000 0.00000 0.00001 0.00001 2.46222 R14 2.60716 0.00000 0.00000 -0.00007 -0.00006 2.60709 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00001 0.00001 2.04249 R17 2.04181 0.00000 0.00000 -0.00001 -0.00001 2.04179 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06050 0.00000 0.00000 -0.00002 -0.00002 2.06048 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95523 0.00000 0.00000 0.00005 0.00004 2.95527 R22 2.88413 0.00000 0.00000 0.00002 0.00002 2.88415 R23 2.90171 0.00000 0.00000 0.00002 0.00002 2.90172 R24 2.84683 0.00000 0.00000 0.00001 0.00001 2.84685 R25 2.06380 0.00000 0.00000 0.00001 0.00001 2.06381 R26 2.06364 0.00000 0.00000 0.00002 0.00002 2.06366 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 -0.00001 -0.00001 2.06409 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 -0.00001 -0.00001 2.04048 R31 2.78674 0.00000 0.00000 0.00001 0.00001 2.78675 R32 2.71259 0.00000 0.00000 0.00001 0.00002 2.71261 R33 2.64608 0.00000 0.00000 0.00001 0.00002 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64534 R35 2.61841 0.00000 0.00000 0.00002 0.00002 2.61843 R36 2.04922 0.00000 0.00000 -0.00001 -0.00001 2.04921 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 -0.00001 -0.00001 2.64398 R40 2.61939 0.00000 0.00000 0.00001 0.00001 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 -0.00002 -0.00002 2.04763 R43 2.63380 0.00000 0.00000 0.00001 0.00001 2.63381 R44 2.63594 0.00000 0.00000 -0.00001 -0.00001 2.63594 R45 2.61786 0.00000 0.00000 0.00003 0.00003 2.61788 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61718 0.00000 0.00000 0.00002 0.00002 2.61720 R48 2.62746 0.00000 0.00000 0.00001 0.00001 2.62747 R49 2.04688 0.00000 0.00000 -0.00001 0.00000 2.04687 R50 2.61596 0.00000 0.00000 -0.00002 -0.00002 2.61594 R51 2.04730 0.00000 0.00000 -0.00001 -0.00001 2.04730 A1 1.56332 0.00000 0.00000 -0.00005 -0.00005 1.56327 A2 1.86067 0.00000 0.00000 0.00007 0.00007 1.86074 A3 1.91279 0.00000 0.00000 0.00004 0.00004 1.91283 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 -0.00003 -0.00002 2.25555 A6 1.78836 0.00000 0.00000 -0.00005 -0.00005 1.78831 A7 1.78571 0.00000 0.00000 -0.00004 -0.00004 1.78568 A8 1.95768 0.00000 0.00000 0.00001 0.00001 1.95769 A9 2.00895 0.00000 0.00000 0.00004 0.00004 2.00899 A10 2.12276 0.00000 0.00000 -0.00002 -0.00002 2.12274 A11 2.15145 0.00000 0.00000 -0.00002 -0.00002 2.15143 A12 1.92894 0.00000 0.00000 0.00001 0.00001 1.92895 A13 2.14437 0.00000 0.00000 0.00002 0.00002 2.14438 A14 2.20985 0.00000 0.00000 -0.00003 -0.00003 2.20983 A15 1.95449 0.00000 0.00000 -0.00006 -0.00005 1.95444 A16 1.90068 0.00000 0.00000 0.00001 0.00001 1.90069 A17 1.86025 0.00000 0.00000 0.00001 0.00001 1.86026 A18 1.93132 0.00000 0.00000 -0.00005 -0.00005 1.93127 A19 1.91788 0.00000 0.00000 0.00007 0.00006 1.91794 A20 1.89710 0.00000 0.00000 0.00003 0.00002 1.89713 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92945 0.00000 0.00000 0.00005 0.00005 1.92949 A23 1.86962 0.00000 0.00000 0.00006 0.00006 1.86968 A24 1.91502 0.00000 0.00000 -0.00004 -0.00004 1.91498 A25 1.90808 0.00000 0.00000 -0.00002 -0.00001 1.90807 A26 1.92753 0.00000 0.00000 -0.00004 -0.00004 1.92749 A27 1.94411 0.00000 0.00000 -0.00001 -0.00001 1.94410 A28 1.92663 0.00000 0.00000 -0.00009 -0.00009 1.92655 A29 1.88490 0.00000 0.00000 0.00007 0.00007 1.88497 A30 1.91484 0.00000 0.00000 -0.00001 -0.00001 1.91483 A31 1.90223 0.00000 0.00000 0.00003 0.00003 1.90226 A32 1.88994 0.00000 0.00000 0.00002 0.00002 1.88996 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00002 0.00002 1.92535 A35 1.92876 0.00000 0.00000 0.00001 0.00001 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 -0.00001 -0.00001 1.89665 A38 1.89084 0.00000 0.00000 -0.00001 -0.00001 1.89083 A39 1.98477 0.00000 0.00000 0.00002 0.00002 1.98479 A40 2.14636 0.00000 0.00000 0.00005 0.00005 2.14641 A41 2.15197 0.00000 0.00000 -0.00007 -0.00007 2.15189 A42 1.92595 0.00000 0.00000 0.00004 0.00004 1.92599 A43 2.10975 0.00000 0.00000 -0.00003 -0.00003 2.10972 A44 2.24727 0.00000 0.00000 -0.00001 -0.00001 2.24726 A45 1.99295 0.00000 0.00000 -0.00002 -0.00002 1.99292 A46 2.08175 0.00000 0.00000 -0.00002 -0.00002 2.08173 A47 2.20844 0.00000 0.00000 0.00004 0.00004 2.20848 A48 2.11337 0.00000 0.00000 0.00003 0.00003 2.11339 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07939 0.00000 0.00000 -0.00002 -0.00002 2.07937 A51 2.10631 0.00000 0.00000 0.00002 0.00002 2.10632 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 -0.00001 -0.00002 2.07644 A54 2.08795 0.00000 0.00000 -0.00001 -0.00001 2.08794 A55 2.09923 0.00000 0.00000 0.00003 0.00003 2.09926 A56 2.09597 0.00000 0.00000 -0.00002 -0.00002 2.09595 A57 2.09185 0.00000 0.00000 0.00004 0.00004 2.09189 A58 2.09287 0.00000 0.00000 -0.00004 -0.00004 2.09283 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 -0.00002 -0.00002 2.09568 A62 2.09958 0.00000 0.00000 0.00002 0.00002 2.09960 A63 2.10633 0.00000 0.00000 0.00001 0.00001 2.10634 A64 2.08525 0.00000 0.00000 -0.00001 -0.00001 2.08525 A65 2.09159 0.00000 0.00000 -0.00001 -0.00001 2.09158 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00001 0.00001 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 -0.00002 -0.00002 2.08881 A71 2.10131 0.00000 0.00000 0.00001 0.00001 2.10132 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00002 0.00002 2.07605 A74 2.13823 0.00000 0.00000 -0.00002 -0.00002 2.13821 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 -0.00001 -0.00001 2.11863 A78 2.08163 0.00000 0.00000 0.00001 0.00001 2.08164 A79 2.11829 0.00000 0.00000 -0.00001 -0.00001 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08326 A81 2.08378 0.00000 0.00000 -0.00002 -0.00002 2.08376 A82 2.05169 0.00000 0.00000 0.00002 0.00002 2.05171 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14148 0.00000 0.00000 0.00019 0.00020 3.14168 A85 3.14191 0.00000 0.00000 0.00009 0.00009 3.14200 D1 0.00025 0.00000 0.00000 -0.00013 -0.00013 0.00012 D2 3.12762 0.00000 0.00001 -0.00004 -0.00004 3.12758 D3 0.00807 0.00000 0.00000 0.00009 0.00009 0.00816 D4 -3.11308 0.00000 0.00000 0.00012 0.00012 -3.11296 D5 1.26404 0.00000 0.00000 0.00006 0.00007 1.26411 D6 -0.84943 0.00000 0.00000 0.00009 0.00009 -0.84933 D7 -2.95044 0.00000 0.00000 0.00008 0.00008 -2.95036 D8 0.00509 0.00000 0.00000 -0.00008 -0.00008 0.00501 D9 3.08665 0.00000 -0.00001 0.00007 0.00005 3.08671 D10 -0.00610 0.00000 0.00000 0.00006 0.00005 -0.00605 D11 -3.14019 0.00000 0.00000 0.00012 0.00012 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0.00000 0.00000 -0.00013 -0.00012 0.00715 D86 3.13920 0.00000 0.00000 -0.00008 -0.00008 3.13913 D87 -3.11601 0.00000 0.00000 -0.00010 -0.00010 -3.11611 D88 0.01591 0.00000 0.00000 -0.00005 -0.00005 0.01586 D89 3.13799 0.00000 0.00000 0.00011 0.00011 3.13810 D90 0.00041 0.00000 0.00000 0.00006 0.00006 0.00047 D91 0.00605 0.00000 0.00000 0.00007 0.00007 0.00611 D92 -3.13153 0.00000 0.00000 0.00002 0.00002 -3.13152 D93 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D94 0.00315 0.00000 0.00000 0.00003 0.00003 0.00318 D95 -0.00403 0.00000 0.00000 0.00004 0.00004 -0.00399 D96 3.14073 0.00000 0.00000 0.00008 0.00008 3.14080 D97 -0.00001 0.00000 0.00000 -0.00008 -0.00008 -0.00009 D98 -3.13508 0.00000 0.00000 0.00008 0.00008 -3.13501 D99 3.13841 0.00000 0.00000 -0.00012 -0.00012 3.13830 D100 0.00334 0.00000 0.00000 0.00004 0.00004 0.00338 D101 -3.10964 0.00000 0.00000 -0.00006 -0.00006 -3.10970 D102 0.02718 0.00000 0.00000 -0.00007 -0.00007 0.02711 D103 0.00175 0.00000 0.00000 -0.00002 -0.00001 0.00173 D104 3.13857 0.00000 0.00000 -0.00003 -0.00003 3.13854 D105 -0.02217 0.00000 0.00000 -0.00002 -0.00002 -0.02218 D106 3.10870 0.00000 0.00000 0.00010 0.00010 3.10880 D107 -3.13280 0.00000 0.00000 -0.00006 -0.00006 -3.13286 D108 -0.00193 0.00000 0.00000 0.00006 0.00005 -0.00188 D109 3.13918 0.00000 0.00000 -0.00005 -0.00005 3.13913 D110 -0.00042 0.00000 0.00000 -0.00004 -0.00004 -0.00047 D111 0.00240 0.00000 0.00000 -0.00004 -0.00004 0.00236 D112 -3.13721 0.00000 0.00000 -0.00003 -0.00003 -3.13724 D113 -3.14043 0.00000 0.00000 0.00007 0.00007 -3.14036 D114 0.00061 0.00000 0.00000 0.00007 0.00007 0.00069 D115 -0.00083 0.00000 0.00000 0.00006 0.00006 -0.00077 D116 3.14021 0.00000 0.00000 0.00006 0.00006 3.14027 D117 0.00068 0.00000 0.00000 -0.00002 -0.00002 0.00067 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D119 -3.14035 0.00000 0.00000 -0.00002 -0.00002 -3.14037 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13177 0.00000 0.00000 0.00007 0.00007 3.13184 D122 0.00072 0.00000 0.00000 -0.00004 -0.00004 0.00068 D123 -0.00873 0.00000 0.00000 0.00005 0.00005 -0.00868 D124 -3.13978 0.00000 0.00000 -0.00007 -0.00007 -3.13985 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001074 0.000006 NO RMS Displacement 0.000236 0.000004 NO Predicted change in Energy=-1.531078D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992946 7.928044 6.677220 2 9 0 -2.007155 10.812093 2.835673 3 9 0 2.412090 9.469788 -0.000092 4 8 0 1.073025 8.393400 4.471200 5 7 0 1.117223 11.169554 5.084536 6 7 0 2.151499 10.906549 5.915151 7 7 0 2.699721 12.550638 4.462590 8 7 0 -0.511456 7.358312 6.486207 9 7 0 3.789899 4.281555 11.978130 10 6 0 3.071329 11.759245 5.503596 11 6 0 1.464218 12.145049 4.227312 12 6 0 -0.104939 10.396053 5.145329 13 6 0 -0.064449 9.168959 4.193411 14 6 0 -1.365205 8.319377 4.372052 15 6 0 -1.373575 7.104050 3.433572 16 6 0 -1.499448 7.859391 5.800300 17 6 0 -2.209288 7.235962 8.040509 18 6 0 -0.890989 7.007311 7.765302 19 6 0 2.997875 4.744155 11.268229 20 6 0 0.109664 6.429167 8.681348 21 6 0 -0.108292 6.398733 10.064199 22 6 0 0.832973 5.843894 10.916313 23 6 0 2.017524 5.316233 10.389505 24 6 0 2.251144 5.348837 9.010396 25 6 0 1.300474 5.902611 8.167241 26 6 0 0.062464 9.652406 2.751349 27 6 0 1.188029 9.325602 1.997134 28 6 0 1.313274 9.799850 0.701555 29 6 0 0.352826 10.600315 0.105804 30 6 0 -0.775737 10.932516 0.846882 31 6 0 -0.899332 10.457691 2.141310 32 1 0 4.042328 11.816611 5.974850 33 1 0 0.794915 12.524358 3.468644 34 1 0 0.904893 7.946593 5.320471 35 1 0 -2.219831 8.956897 4.135603 36 1 0 -2.757802 7.022349 8.945722 37 1 0 -1.011392 6.825957 10.485865 38 1 0 0.658540 5.825860 11.985892 39 1 0 3.169743 4.940110 8.605261 40 1 0 1.475161 5.924108 7.098073 41 1 0 1.961412 8.705688 2.430183 42 1 0 0.485267 10.953837 -0.909437 43 1 0 -1.559151 11.555678 0.432573 44 1 0 -0.946243 11.045051 4.900596 45 1 0 -0.210411 10.061385 6.177635 46 1 0 -0.494264 6.482328 3.614764 47 1 0 -2.270065 6.502530 3.600038 48 1 0 -1.364904 7.426327 2.389964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903775 0.000000 3 F 8.727994 5.419692 0.000000 4 O 4.649215 4.244117 4.790005 0.000000 5 N 5.471519 3.866122 5.515372 2.843443 0.000000 6 N 5.993126 5.175569 6.092806 3.092575 1.352339 7 N 7.660249 5.274853 5.430460 4.464173 2.190550 8 N 2.553208 5.243293 7.421423 2.764460 4.375253 9 N 9.348984 12.642717 13.126078 8.980127 10.104918 10 C 7.268488 5.814285 5.997232 4.048206 2.083717 11 C 6.606927 3.970372 5.091799 3.779865 1.344183 12 C 4.096138 3.020931 5.802478 2.419228 1.447647 13 C 4.035502 2.883998 4.879468 1.404459 2.488540 14 C 2.848944 2.997698 5.891269 2.441368 3.846244 15 C 3.717873 3.809002 5.631876 2.953802 5.045601 16 C 1.733274 4.214882 7.179000 2.944366 4.279774 17 C 1.718038 6.318219 9.539306 4.985299 5.939411 18 C 2.539664 6.326408 8.790646 4.077953 5.342629 19 C 8.191730 11.531618 12.233143 7.951204 9.113762 20 C 3.986145 7.606766 9.482296 4.744642 6.035189 21 C 4.704429 8.679575 10.820058 6.054408 7.004261 22 C 6.078753 9.901822 11.610711 6.935207 7.902726 23 C 6.760726 10.171671 11.196045 6.737015 7.950762 24 C 6.292575 9.279413 9.909442 5.591211 7.111885 25 C 4.975539 7.966746 8.981413 4.462790 6.105518 26 C 5.265113 2.373880 3.622778 2.358858 2.976242 27 C 6.429380 3.622431 2.346918 2.646361 3.596835 28 C 7.599721 4.074842 1.344859 4.030637 4.596199 29 C 7.843388 3.614768 2.351568 4.944273 5.069133 30 C 6.923563 2.342260 3.608209 4.795905 4.647279 31 C 5.599716 1.354626 4.065349 3.685088 3.638107 32 H 8.069037 6.889102 6.623080 4.774526 3.125313 33 H 6.765275 3.344263 4.896711 4.259961 2.133186 34 H 4.127258 4.781771 5.735865 0.974252 3.238553 35 H 2.848870 2.275259 6.230708 3.357537 4.114882 36 H 2.453910 7.228993 10.618160 6.047840 6.864684 37 H 4.432485 8.683678 11.343075 6.555751 7.250668 38 H 6.777501 10.756159 12.649781 7.952023 8.740376 39 H 7.115042 9.724639 9.754184 5.780303 7.444079 40 H 4.914962 7.361181 7.989595 3.627614 5.630023 41 H 6.571736 4.511196 2.587121 2.247778 3.718721 42 H 8.877543 4.500901 2.596528 5.987700 6.031055 43 H 7.362820 2.555096 4.506538 5.765314 5.380783 44 H 4.130511 2.333176 6.146267 3.360517 2.075386 45 H 3.541643 3.867889 6.737344 2.709484 2.045853 46 H 4.208580 4.652171 5.517154 2.615736 5.169837 47 H 3.467521 4.384714 6.609699 3.938345 5.954710 48 H 4.613329 3.474846 4.914650 3.348174 5.237693 6 7 8 9 10 6 N 0.000000 7 N 2.261308 0.000000 8 N 4.472965 6.431713 0.000000 9 N 9.128779 11.227180 7.624258 0.000000 10 C 1.320059 1.359445 5.759347 9.917246 0.000000 11 C 2.203416 1.321487 5.649667 11.283551 2.088194 12 C 2.438185 3.602012 3.345307 9.962130 3.474957 13 C 3.300611 4.375939 2.955532 9.967175 4.273086 14 C 4.630531 5.868168 2.474304 10.036510 5.726772 15 C 5.748338 6.878659 3.182213 10.374845 6.761140 16 C 4.756866 6.436636 1.302949 8.885026 6.015720 17 C 6.083323 8.071286 2.305094 7.760388 7.401414 18 C 5.280515 7.384415 1.379613 6.862097 6.587575 19 C 8.206515 10.360830 6.482049 1.159854 9.080081 20 C 5.645165 7.872657 2.463280 5.387498 6.875994 21 C 6.530058 8.781168 3.726307 4.831301 7.722964 22 C 7.237445 9.492930 4.871016 3.508813 8.324609 23 C 7.161663 9.377118 5.079524 2.595304 8.154447 24 C 6.362282 8.529345 4.247527 3.509173 7.352801 25 C 5.552976 7.738127 2.868455 4.831970 6.673162 26 C 3.993318 4.275888 4.420567 11.308107 4.589870 27 C 4.333420 4.331806 5.187509 11.481830 4.665267 28 C 5.395274 4.861527 6.538573 12.796343 5.476274 29 C 6.089131 5.319141 7.208822 13.881366 6.153823 30 C 5.852926 5.269769 6.681824 13.747182 6.096588 31 C 4.873492 4.766754 5.351143 12.525837 5.363316 32 H 2.099288 2.151354 6.393345 9.637435 1.080838 33 H 3.231567 2.148698 6.123750 12.219864 3.147775 34 H 3.266345 5.015436 1.926411 8.128972 4.388997 35 H 5.106512 6.101138 3.316527 10.930732 6.141737 36 H 6.955042 8.969115 3.347859 7.718798 8.262275 37 H 6.895399 9.100779 4.065784 5.635001 8.113503 38 H 8.055819 10.295103 5.827851 3.491468 9.113000 39 H 6.623586 8.677718 4.887670 3.492067 7.492036 40 H 5.165409 7.235760 2.525464 5.645436 6.256111 41 H 4.126127 4.411283 4.937796 10.680806 4.472359 42 H 7.025210 6.025965 8.283526 14.883861 6.961566 43 H 6.651989 5.947181 7.440566 14.656912 6.870084 44 H 3.262593 3.968840 4.036737 10.875082 4.124871 45 H 2.522264 4.196025 2.737234 9.113433 3.755911 46 H 5.644960 6.909757 3.002137 9.651080 6.642815 47 H 6.656227 7.875429 3.486407 10.575836 7.732210 48 H 6.074865 6.861160 4.184758 11.331130 6.938951 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.345905 1.553559 0.000000 14 C 4.760498 2.549276 1.563864 0.000000 15 C 5.839072 3.921330 2.560277 1.535525 0.000000 16 C 5.442836 2.967877 2.521167 1.506486 2.487526 17 C 7.220405 4.774571 4.810091 3.917121 4.683982 18 C 6.667887 4.354963 4.256089 3.668861 4.359602 19 C 10.329562 8.891643 8.888744 8.909317 9.276881 20 C 7.371877 5.318428 5.261023 4.931345 5.494963 21 C 8.340395 6.338286 6.491705 6.137527 6.787019 22 C 9.211176 7.409864 7.553730 7.333986 7.902421 23 C 9.214744 7.603342 7.587470 7.528045 7.942345 24 C 8.347793 6.779695 6.569525 6.589107 6.878978 25 C 7.383623 5.594476 5.321971 5.229729 5.567910 26 C 3.218174 2.512403 1.526227 2.538086 3.003624 27 C 3.605447 3.567739 2.533154 3.629288 3.682454 28 C 4.237180 4.702542 3.806468 4.778975 4.685127 29 C 4.539627 5.064394 4.351026 5.133731 5.126244 30 C 4.232604 4.383424 3.849068 4.427505 4.658920 31 C 3.575604 3.107891 2.563002 3.125002 3.625157 32 H 3.131839 4.461605 5.200885 6.636341 7.615664 33 H 1.080471 2.854941 3.538713 4.812912 5.838092 34 H 4.374342 2.655238 1.924595 2.488335 3.075985 35 H 4.872878 2.750179 2.166560 1.092119 2.154539 36 H 8.144378 5.732587 5.869119 4.953793 5.683886 37 H 8.578512 6.487570 6.780954 6.303506 7.067061 38 H 10.038766 8.262135 8.510099 8.263397 8.882874 39 H 8.601534 7.243065 6.914303 7.064366 7.216006 40 H 6.851386 5.129154 4.619147 4.608274 4.789168 41 H 3.912298 3.807776 2.725382 3.871237 3.833298 42 H 5.363163 6.108982 5.433878 6.185367 6.094086 43 H 4.887551 5.066510 4.698346 5.102034 5.371911 44 H 2.733793 1.090360 2.190295 2.807879 4.226851 45 H 3.309047 1.090314 2.180568 2.761933 4.198651 46 H 6.023061 4.220361 2.781647 2.169511 1.092043 47 H 6.795319 4.715423 3.510937 2.171569 1.092351 48 H 5.800527 4.242501 2.824955 2.173986 1.092271 16 17 18 19 20 16 C 0.000000 17 C 2.431270 0.000000 18 C 2.226544 1.365991 0.000000 19 C 7.734912 6.613760 5.702249 0.000000 20 C 3.596557 2.537544 1.474686 4.227645 0.000000 21 C 4.716956 3.034874 2.503580 3.719622 1.400253 22 C 5.972939 4.411740 3.775507 2.453584 2.420906 23 C 6.316451 5.202795 4.266806 1.435450 2.792194 24 C 5.538461 4.939370 3.764811 2.453783 2.421017 25 C 4.155835 3.756636 2.486851 3.720123 1.399855 26 C 3.866597 6.243017 5.748506 10.258889 6.749547 27 C 4.882252 7.240907 6.555040 10.498495 7.364165 28 C 6.137913 8.534764 7.909081 11.834379 8.745701 29 C 6.585656 8.991265 8.551296 12.879854 9.539265 30 C 5.874028 8.213882 7.955191 12.694110 9.079811 31 C 4.527639 6.848071 6.598066 11.451348 7.747205 32 H 6.811853 8.020723 7.118476 8.895526 7.198301 33 H 5.697599 7.608831 7.193145 11.234683 8.049423 34 H 2.453303 4.195441 3.175632 7.071917 3.772330 35 H 2.120067 4.267320 4.329136 9.790097 5.699102 36 H 3.489667 1.079773 2.208758 6.611508 2.940089 37 H 4.822935 2.753693 2.729258 4.584781 2.161131 38 H 6.859571 5.077290 4.648683 2.675372 3.403712 39 H 6.179916 5.875700 4.633400 2.675693 3.403992 40 H 3.778602 4.022973 2.686483 4.593598 2.150913 41 H 4.904229 7.143570 6.283643 9.740588 6.905693 42 H 7.650834 10.059063 9.629135 13.898522 10.611168 43 H 6.517560 8.772874 8.654651 13.585830 9.854357 44 H 3.356178 5.095439 4.951054 9.787957 6.059325 45 H 2.579298 3.930499 3.508738 8.029955 4.423125 46 H 2.771871 4.805881 4.202376 8.590215 5.102728 47 H 2.697420 4.501044 4.416568 9.468063 5.611435 48 H 3.440354 5.716457 5.412433 10.249462 6.538363 21 22 23 24 25 21 C 0.000000 22 C 1.385613 0.000000 23 C 2.407638 1.399683 0.000000 24 C 2.789215 2.426686 1.399136 0.000000 25 C 2.414375 2.789157 2.407583 1.386128 0.000000 26 C 8.005830 9.042404 8.998115 7.904853 6.702650 27 C 8.678972 9.581237 9.337826 8.132080 7.056893 28 C 10.062184 10.964559 10.698372 9.472485 8.421705 29 C 10.818298 11.820372 11.681064 10.510633 9.378339 30 C 10.293669 11.396292 11.419571 10.343233 9.121308 31 C 8.937173 10.064228 10.147678 9.121965 7.867640 32 H 7.956370 8.389956 8.114427 7.365799 6.877481 33 H 9.046569 10.004889 10.067281 9.182577 8.135105 34 H 5.091697 5.978291 5.818234 4.709170 3.526819 35 H 6.793457 8.061540 8.385756 7.534675 6.162411 36 H 2.942753 4.262118 5.272483 5.281512 4.281291 37 H 1.084395 2.133405 3.385688 3.873375 3.401956 38 H 2.146886 1.083860 2.157547 3.408448 3.872992 39 H 3.873189 3.408560 2.156990 1.083982 2.147659 40 H 3.395659 3.872699 3.390751 2.142444 1.083558 41 H 8.239170 9.026497 8.651148 7.392673 6.419340 42 H 11.896301 12.887233 12.719925 11.529851 10.419479 43 H 11.021220 12.176023 12.282661 11.252657 9.997985 44 H 6.996659 8.149018 8.469439 7.717552 6.493335 45 H 5.341426 6.428915 6.724582 6.024276 4.851464 46 H 6.461515 7.448608 7.318877 6.159133 4.927698 47 H 6.816848 7.974366 8.117116 7.144530 5.828206 48 H 7.844037 8.946138 8.937895 7.824442 6.542391 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405810 1.385324 0.000000 29 C 2.825200 2.428907 1.384963 0.000000 30 C 2.443002 2.785970 2.380759 1.390399 0.000000 31 C 1.394878 2.378968 2.720527 2.394060 1.384297 32 H 5.560041 5.493120 6.270781 7.038288 7.091645 33 H 3.049443 3.542869 3.917705 3.899497 3.445946 34 H 3.196853 3.609210 4.993567 5.877055 5.635002 35 H 2.758398 4.040112 4.998608 5.055559 4.099289 36 H 7.296667 8.316095 9.604919 10.031052 9.209192 37 H 8.304499 9.118346 10.487174 11.128905 10.479950 38 H 10.013718 10.597351 11.981550 12.807240 12.337449 39 H 8.131986 8.174783 9.462141 10.593097 10.567317 40 H 5.898298 6.137767 7.480844 8.486364 8.320342 41 H 2.146026 1.081640 2.146026 3.402925 3.867504 42 H 3.908177 3.404876 2.147691 1.083159 2.162230 43 H 3.410103 3.868861 3.377292 2.162210 1.083383 44 H 2.752492 3.992708 4.928274 4.987525 4.058859 45 H 3.461381 4.469184 5.690120 6.121668 5.430967 46 H 3.332390 3.678457 4.770737 5.476147 5.248293 47 H 4.010322 4.743148 5.666907 5.990082 5.425649 48 H 2.668971 3.206093 3.956889 4.271087 3.875769 31 32 33 34 35 31 C 0.000000 32 H 6.400211 0.000000 33 H 2.983856 4.162651 0.000000 34 H 4.434851 5.024813 4.939361 0.000000 35 H 2.823705 7.125688 4.718083 3.491207 0.000000 36 H 7.845733 8.834750 8.537697 5.235648 5.212402 37 H 9.101299 8.414034 9.218237 5.622212 6.806398 38 H 10.990752 9.136287 10.836604 6.999003 8.928351 39 H 9.422512 7.413955 9.462846 4.995832 8.072170 40 H 7.124682 6.524842 7.562988 2.752367 5.623789 41 H 3.367019 5.154873 4.125694 3.169578 4.522649 42 H 3.386788 7.796825 4.661546 6.930466 6.062818 43 H 2.135583 7.884255 3.962031 6.556565 4.571936 44 H 2.821499 5.160927 2.696380 3.633654 2.562739 45 H 4.113830 4.605185 3.796781 2.539878 3.070433 46 H 4.258951 7.389536 6.179762 2.647857 3.061429 47 H 4.432843 8.586355 6.758237 3.889159 2.512622 48 H 3.076972 7.833528 5.640770 3.743063 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336784 0.000000 38 H 4.727115 2.457427 0.000000 39 H 6.291854 4.957316 4.303413 0.000000 40 H 4.747412 4.298070 4.956541 2.472140 0.000000 41 H 8.219298 8.790049 10.064913 7.332887 5.455532 42 H 11.094966 12.211973 13.878606 11.571551 9.507801 43 H 9.719133 11.123802 13.085417 11.529137 9.238534 44 H 5.985559 7.000016 8.945205 8.242341 6.075867 45 H 4.836037 5.447055 7.240897 6.598959 4.561296 46 H 5.816730 6.899096 8.475594 6.380317 4.040258 47 H 5.392999 7.007387 8.908263 7.555456 5.157280 48 H 6.714263 8.125824 9.936682 8.085432 5.699905 41 42 43 44 45 41 H 0.000000 42 H 4.287918 0.000000 43 H 4.950480 2.518501 0.000000 44 H 4.475491 5.984483 4.538681 0.000000 45 H 4.538516 7.176840 6.087508 1.771970 0.000000 46 H 3.518083 6.436014 6.082697 4.761942 4.411183 47 H 4.912012 6.909512 6.006042 4.906980 4.853003 48 H 3.564093 5.172283 4.573910 4.424219 4.756347 46 47 48 46 H 0.000000 47 H 1.775977 0.000000 48 H 1.774622 1.771157 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319127 0.0729757 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4989425109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4564856013 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000267 0.000148 -0.000123 Rot= 1.000000 -0.000004 -0.000002 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 4.12D-15 for 3644 3432. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2403 572. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728020 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000015713 -0.000015968 0.000005893 2 9 -0.000002530 0.000011168 -0.000000074 3 9 -0.000002323 -0.000001944 -0.000004133 4 8 -0.000002173 0.000007832 -0.000023739 5 7 -0.000031535 0.000003034 0.000006756 6 7 0.000018760 0.000007904 -0.000021032 7 7 0.000012399 -0.000014635 0.000011959 8 7 -0.000003384 -0.000004175 -0.000024887 9 7 -0.000001197 0.000000105 0.000005547 10 6 0.000024868 0.000002808 0.000013290 11 6 -0.000007623 0.000002573 -0.000003484 12 6 0.000012761 -0.000002017 -0.000012796 13 6 -0.000016621 0.000002840 0.000007724 14 6 0.000011371 -0.000010064 0.000013152 15 6 0.000003720 -0.000000299 0.000005126 16 6 0.000009639 0.000009734 -0.000009124 17 6 -0.000009623 0.000003922 0.000010960 18 6 -0.000007383 -0.000000835 0.000017105 19 6 -0.000000377 -0.000005551 -0.000014755 20 6 -0.000002710 -0.000006392 0.000011002 21 6 0.000007728 0.000003518 0.000002174 22 6 -0.000003607 -0.000003097 -0.000010380 23 6 0.000001152 0.000000552 0.000005250 24 6 -0.000003453 0.000000113 -0.000004786 25 6 -0.000000836 -0.000011389 0.000004067 26 6 0.000012944 -0.000011038 0.000003533 27 6 0.000000448 0.000003849 -0.000003462 28 6 -0.000013024 0.000003930 0.000010870 29 6 0.000007700 -0.000004434 0.000007266 30 6 0.000002518 0.000002558 -0.000007867 31 6 -0.000002368 -0.000011575 0.000005865 32 1 -0.000000153 -0.000000530 0.000000370 33 1 -0.000002452 -0.000002516 -0.000003829 34 1 -0.000011584 0.000003767 0.000003724 35 1 0.000007410 0.000000189 0.000001056 36 1 -0.000000301 0.000003440 0.000006514 37 1 -0.000002109 0.000003702 0.000000850 38 1 -0.000003745 -0.000000812 0.000000100 39 1 -0.000001235 0.000000663 -0.000003969 40 1 0.000002845 0.000003148 -0.000007592 41 1 -0.000003100 0.000001194 -0.000003044 42 1 0.000000223 0.000002418 -0.000000929 43 1 -0.000001563 0.000003666 -0.000000008 44 1 -0.000003824 0.000008064 0.000003007 45 1 0.000001137 -0.000002878 -0.000001322 46 1 -0.000009238 0.000005308 0.000000065 47 1 -0.000002106 0.000003156 0.000001952 48 1 -0.000001163 0.000004996 -0.000003965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031535 RMS 0.000008274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000031273 RMS 0.000006288 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 DE= 2.32D-08 DEPred=-1.53D-10 R=-1.52D+02 Trust test=-1.52D+02 RLast= 1.11D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00149 0.00209 0.00410 0.00440 Eigenvalues --- 0.00626 0.00866 0.01017 0.01250 0.01404 Eigenvalues --- 0.01471 0.01502 0.01707 0.01862 0.01932 Eigenvalues --- 0.01971 0.02022 0.02085 0.02135 0.02158 Eigenvalues --- 0.02168 0.02198 0.02208 0.02223 0.02231 Eigenvalues --- 0.02291 0.02436 0.02456 0.02582 0.02588 Eigenvalues --- 0.02796 0.03236 0.03319 0.03841 0.04336 Eigenvalues --- 0.04427 0.04835 0.05267 0.05439 0.05551 Eigenvalues --- 0.05691 0.05821 0.06127 0.06548 0.07008 Eigenvalues --- 0.07937 0.08173 0.08391 0.09289 0.11805 Eigenvalues --- 0.12724 0.13148 0.13934 0.14287 0.14711 Eigenvalues --- 0.14855 0.15431 0.15576 0.15748 0.15795 Eigenvalues --- 0.15916 0.15951 0.16111 0.16153 0.16798 Eigenvalues --- 0.17292 0.17753 0.18256 0.19246 0.20791 Eigenvalues --- 0.21099 0.21366 0.21767 0.21898 0.22139 Eigenvalues --- 0.22815 0.23187 0.23380 0.23777 0.24133 Eigenvalues --- 0.24718 0.24875 0.25296 0.25803 0.27054 Eigenvalues --- 0.27994 0.28308 0.29674 0.30341 0.30756 Eigenvalues --- 0.32004 0.32835 0.33001 0.33225 0.34091 Eigenvalues --- 0.34392 0.34539 0.34586 0.34682 0.35125 Eigenvalues --- 0.35268 0.35395 0.35492 0.35541 0.35575 Eigenvalues --- 0.35633 0.35767 0.35823 0.36154 0.36486 Eigenvalues --- 0.37557 0.38284 0.38923 0.39862 0.40517 Eigenvalues --- 0.41908 0.42653 0.42823 0.43827 0.44421 Eigenvalues --- 0.45684 0.45696 0.45983 0.46912 0.47893 Eigenvalues --- 0.48216 0.48634 0.49155 0.49417 0.50161 Eigenvalues --- 0.51743 0.52371 0.54554 0.55225 0.60043 Eigenvalues --- 0.62616 0.67566 1.26468 Eigenvalue 1 is 9.61D-08 Eigenvector: D75 D76 D73 D74 D18 1 -0.39063 -0.38073 -0.34372 -0.33382 0.28528 D19 D17 D13 D15 D16 1 0.26960 0.24546 -0.16291 0.14179 0.12611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 113 112 111 110 109 RFO step: Lambda=-1.74611594D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00305 0.49135 0.00685 0.05511 0.44365 Iteration 1 RMS(Cart)= 0.00023668 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 3.27541 0.00000 0.00000 0.00000 0.00001 3.27542 R2 3.24662 -0.00001 -0.00003 0.00000 -0.00004 3.24658 R3 2.55987 0.00000 0.00001 0.00000 0.00001 2.55988 R4 2.54142 0.00000 0.00001 0.00000 0.00001 2.54143 R5 2.65404 -0.00002 -0.00001 0.00000 -0.00001 2.65403 R6 1.84107 0.00000 0.00001 0.00000 0.00001 1.84107 R7 2.55555 0.00002 0.00003 0.00000 0.00003 2.55558 R8 2.54014 0.00000 0.00001 0.00000 0.00001 2.54015 R9 2.73566 0.00000 -0.00001 0.00000 -0.00001 2.73565 R10 2.49455 0.00000 -0.00001 0.00000 -0.00001 2.49454 R11 2.56898 -0.00001 -0.00001 0.00000 -0.00001 2.56897 R12 2.49725 0.00002 0.00002 0.00000 0.00002 2.49727 R13 2.46222 0.00000 -0.00001 0.00000 -0.00001 2.46221 R14 2.60709 0.00003 0.00007 0.00000 0.00007 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 -0.00001 0.00000 -0.00001 2.04248 R17 2.04179 0.00000 0.00001 0.00000 0.00001 2.04181 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06048 0.00001 0.00002 0.00000 0.00002 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95527 0.00000 -0.00005 0.00000 -0.00005 2.95523 R22 2.88415 -0.00001 -0.00002 0.00000 -0.00002 2.88413 R23 2.90172 -0.00001 -0.00002 0.00000 -0.00002 2.90170 R24 2.84685 0.00000 -0.00001 0.00000 -0.00001 2.84683 R25 2.06381 -0.00001 -0.00001 0.00000 -0.00001 2.06380 R26 2.06366 -0.00001 -0.00002 0.00000 -0.00002 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06409 0.00001 0.00001 0.00000 0.00001 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00001 0.00000 0.00001 2.04048 R31 2.78675 -0.00001 -0.00001 0.00000 -0.00001 2.78674 R32 2.71261 0.00000 -0.00001 0.00000 -0.00001 2.71260 R33 2.64609 -0.00001 -0.00001 0.00000 -0.00001 2.64608 R34 2.64534 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61843 -0.00001 -0.00002 0.00000 -0.00002 2.61841 R36 2.04921 0.00000 0.00001 0.00000 0.00001 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64398 0.00000 0.00001 0.00000 0.00001 2.64399 R40 2.61940 -0.00001 -0.00001 0.00000 -0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04763 0.00001 0.00002 0.00000 0.00002 2.04765 R43 2.63381 0.00000 -0.00001 0.00000 0.00000 2.63380 R44 2.63594 0.00001 0.00001 0.00000 0.00001 2.63594 R45 2.61788 -0.00001 -0.00003 0.00000 -0.00003 2.61786 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61720 -0.00001 -0.00002 0.00000 -0.00002 2.61718 R48 2.62747 0.00000 -0.00001 0.00000 -0.00001 2.62746 R49 2.04687 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61594 0.00001 0.00002 0.00000 0.00002 2.61596 R51 2.04730 0.00000 0.00001 0.00000 0.00001 2.04730 A1 1.56327 0.00002 0.00005 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0.00000 0.00013 D121 3.13184 0.00000 -0.00007 0.00001 -0.00007 3.13178 D122 0.00068 0.00000 0.00004 0.00001 0.00005 0.00072 D123 -0.00868 0.00000 -0.00005 0.00001 -0.00004 -0.00873 D124 -3.13985 0.00000 0.00007 0.00000 0.00007 -3.13978 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001017 0.000006 NO RMS Displacement 0.000237 0.000004 NO Predicted change in Energy=-2.314448D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992913 7.927618 6.677161 2 9 0 -2.007182 10.812299 2.835654 3 9 0 2.411848 9.469648 -0.000264 4 8 0 1.072967 8.393455 4.471027 5 7 0 1.117289 11.169549 5.084528 6 7 0 2.151566 10.906389 5.915119 7 7 0 2.700007 12.550416 4.462630 8 7 0 -0.511370 7.358204 6.486198 9 7 0 3.789804 4.282019 11.978663 10 6 0 3.071509 11.758992 5.503646 11 6 0 1.464445 12.144995 4.227305 12 6 0 -0.104916 10.396116 5.145245 13 6 0 -0.064520 9.169019 4.193338 14 6 0 -1.365204 8.319396 4.372095 15 6 0 -1.373715 7.104179 3.433488 16 6 0 -1.499364 7.859272 5.800298 17 6 0 -2.209260 7.235657 8.040490 18 6 0 -0.890934 7.007133 7.765302 19 6 0 2.997885 4.744367 11.268479 20 6 0 0.109713 6.429058 8.681389 21 6 0 -0.108389 6.398504 10.064207 22 6 0 0.832836 5.843688 10.916359 23 6 0 2.017553 5.316299 10.389649 24 6 0 2.251346 5.349095 9.010571 25 6 0 1.300665 5.902745 8.167357 26 6 0 0.062352 9.652423 2.751268 27 6 0 1.187870 9.325558 1.997013 28 6 0 1.313102 9.799822 0.701453 29 6 0 0.352740 10.600403 0.105750 30 6 0 -0.775793 10.932656 0.846842 31 6 0 -0.899415 10.457770 2.141258 32 1 0 4.042480 11.816269 5.974960 33 1 0 0.795219 12.524346 3.468582 34 1 0 0.904861 7.946724 5.320347 35 1 0 -2.219833 8.956954 4.135779 36 1 0 -2.757773 7.022029 8.945707 37 1 0 -1.011587 6.825595 10.485809 38 1 0 0.658240 5.825505 11.985912 39 1 0 3.170095 4.940648 8.605495 40 1 0 1.475508 5.924448 7.098208 41 1 0 1.961221 8.705576 2.430004 42 1 0 0.485222 10.953976 -0.909471 43 1 0 -1.559155 11.555918 0.432577 44 1 0 -0.946183 11.045202 4.900568 45 1 0 -0.210420 10.061399 6.177535 46 1 0 -0.494485 6.482342 3.614606 47 1 0 -2.270273 6.502752 3.599915 48 1 0 -1.365025 7.426577 2.389911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904103 0.000000 3 F 8.727961 5.419683 0.000000 4 O 4.649237 4.244122 4.789911 0.000000 5 N 5.471778 3.866184 5.515492 2.843421 0.000000 6 N 5.993284 5.175630 6.092925 3.092510 1.352355 7 N 7.660531 5.275010 5.430616 4.464039 2.190558 8 N 2.553186 5.243539 7.421428 2.764558 4.375336 9 N 9.348881 12.642952 13.126499 8.980518 10.104925 10 C 7.268685 5.814422 5.997439 4.048124 2.083765 11 C 6.607276 3.970512 5.091895 3.779776 1.344189 12 C 4.096434 3.020933 5.802475 2.419221 1.447643 13 C 4.035585 2.884027 4.879454 1.404453 2.488576 14 C 2.848904 2.997891 5.891242 2.441301 3.846258 15 C 3.717696 3.809047 5.631748 2.953806 5.045618 16 C 1.733277 4.215135 7.178957 2.944350 4.279852 17 C 1.718019 6.318507 9.539344 4.985436 5.939625 18 C 2.539619 6.326668 8.790698 4.078117 5.342772 19 C 8.191640 11.531828 12.233410 7.951510 9.113773 20 C 3.986089 7.607014 9.482411 4.744877 6.035302 21 C 4.704333 8.679803 10.820217 6.054675 7.004453 22 C 6.078645 9.902050 11.610923 6.935509 7.902909 23 C 6.760646 10.171890 11.196253 6.737300 7.950806 24 C 6.292522 9.279615 9.909585 5.591437 7.111791 25 C 4.975501 7.966971 8.981512 4.462996 6.105463 26 C 5.265190 2.373901 3.622771 2.358795 2.976351 27 C 6.429383 3.622440 2.346913 2.646274 3.596947 28 C 7.599737 4.074826 1.344866 4.030536 4.596285 29 C 7.843508 3.614762 2.351547 4.944188 5.069191 30 C 6.923763 2.342259 3.608190 4.795849 4.647349 31 C 5.599895 1.354630 4.065337 3.685039 3.638209 32 H 8.069167 6.889239 6.623360 4.774461 3.125357 33 H 6.765710 3.344421 4.896689 4.259847 2.133187 34 H 4.127221 4.781759 5.735784 0.974255 3.238415 35 H 2.848826 2.275489 6.230745 3.357448 4.114862 36 H 2.453912 7.229266 10.618202 6.047986 6.864891 37 H 4.432371 8.683888 11.343221 6.556001 7.250924 38 H 6.777362 10.756385 12.650033 7.952349 8.740631 39 H 7.114993 9.724790 9.754275 5.780454 7.443818 40 H 4.914952 7.361357 7.989586 3.627687 5.629769 41 H 6.571682 4.511215 2.587098 2.247708 3.718855 42 H 8.877682 4.500900 2.596493 5.987610 6.031086 43 H 7.363087 2.555088 4.506521 5.765268 5.380825 44 H 4.130946 2.333203 6.146292 3.360541 2.075385 45 H 3.541880 3.867864 6.737333 2.709481 2.045843 46 H 4.208350 4.652263 5.517070 2.615859 5.169951 47 H 3.467260 4.384690 6.609541 3.938382 5.954716 48 H 4.613196 3.474790 4.914453 3.348089 5.237622 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472917 6.431705 0.000000 9 N 9.128673 11.226967 7.624315 0.000000 10 C 1.320051 1.359441 5.759285 9.917002 0.000000 11 C 2.203406 1.321498 5.649762 11.283494 2.088229 12 C 2.438196 3.602022 3.345486 9.962261 3.474990 13 C 3.300610 4.375953 2.955662 9.967441 4.273118 14 C 4.630457 5.868191 2.474339 10.036653 5.726748 15 C 5.748296 6.878650 3.182327 10.375284 6.761127 16 C 4.756826 6.436683 1.302943 8.885057 6.015704 17 C 6.083444 8.071471 2.305141 7.760281 7.401531 18 C 5.280548 7.384475 1.379648 6.862067 6.587579 19 C 8.206414 10.360632 6.482070 1.159854 9.079850 20 C 5.645167 7.872647 2.463315 5.387473 6.875935 21 C 6.530188 8.781273 3.726334 4.831207 7.723037 22 C 7.237568 9.493005 4.871034 3.508698 8.324659 23 C 7.161598 9.376979 5.079543 2.595299 8.154271 24 C 6.362020 8.529014 4.247537 3.509285 7.352412 25 C 5.552753 7.737873 2.868471 4.832041 6.672846 26 C 3.993395 4.276020 4.420667 11.308402 4.590015 27 C 4.333509 4.331920 5.187551 11.482191 4.665423 28 C 5.395353 4.861659 6.538614 12.796706 5.476440 29 C 6.089186 5.319269 7.208930 13.881696 6.153967 30 C 5.852996 5.269939 6.681988 13.747476 6.096752 31 C 4.873580 4.766946 5.351299 12.526102 5.363494 32 H 2.099290 2.151360 6.393220 9.637075 1.080835 33 H 3.231564 2.148727 6.123905 12.219860 3.147816 34 H 3.266136 5.015197 1.926467 8.129338 4.388775 35 H 5.106416 6.101198 3.316523 10.930764 6.141724 36 H 6.955165 8.969303 3.347913 7.718630 8.262392 37 H 6.895624 9.100999 4.065806 5.634869 8.113694 38 H 8.056049 10.295290 5.827865 3.491289 9.113172 39 H 6.623110 8.677146 4.887655 3.492291 7.491395 40 H 5.164929 7.235268 2.525449 5.645563 6.255537 41 H 4.126238 4.411368 4.937796 10.681220 4.472512 42 H 7.025240 6.026057 8.283640 14.884195 6.961680 43 H 6.652038 5.947337 7.440765 14.657185 6.870227 44 H 3.262612 3.968899 4.036985 10.875185 4.124930 45 H 2.522271 4.196032 2.737354 9.113513 3.755929 46 H 5.645011 6.909808 3.002242 9.651632 6.642877 47 H 6.656190 7.875417 3.486570 10.576371 7.732198 48 H 6.074751 6.861076 4.184850 11.331579 6.938875 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345940 1.553553 0.000000 14 C 4.760576 2.549284 1.563839 0.000000 15 C 5.839102 3.921327 2.560259 1.535515 0.000000 16 C 5.442967 2.968022 2.521218 1.506478 2.487517 17 C 7.220671 4.774852 4.810237 3.917147 4.684003 18 C 6.668047 4.355196 4.256248 3.668899 4.359714 19 C 10.329514 8.891774 8.888954 8.909405 9.277213 20 C 7.371980 5.318640 5.261212 4.931407 5.495162 21 C 8.340587 6.338541 6.491901 6.137552 6.787153 22 C 9.211343 7.410111 7.553946 7.334024 7.902598 23 C 9.214744 7.603499 7.587671 7.528120 7.942631 24 C 8.347640 6.779759 6.569687 6.589202 6.879334 25 C 7.383530 5.594569 5.322134 5.229825 5.568237 26 C 3.218301 2.512406 1.526217 2.538101 3.003541 27 C 3.605540 3.567738 2.533146 3.629265 3.682350 28 C 4.237260 4.702513 3.806444 4.778975 4.685029 29 C 4.539699 5.064355 4.351016 5.133813 5.126215 30 C 4.232725 4.383402 3.849072 4.427634 4.658914 31 C 3.575773 3.107888 2.562998 3.125098 3.625106 32 H 3.131873 4.461632 5.200919 6.636290 7.615644 33 H 1.080477 2.854961 3.538734 4.813041 5.838126 34 H 4.374169 2.655152 1.924540 2.488225 3.076041 35 H 4.872975 2.750106 2.166486 1.092116 2.154508 36 H 8.144643 5.732855 5.869258 4.953820 5.683917 37 H 8.578789 6.487858 6.781134 6.303490 7.067105 38 H 10.039019 8.262422 8.510328 8.263415 8.883006 39 H 8.601186 7.243008 6.914404 7.064457 7.216420 40 H 6.851088 5.129095 4.619220 4.608374 4.789572 41 H 3.912376 3.807806 2.725390 3.871170 3.833178 42 H 5.363196 6.108932 5.433870 6.185469 6.094085 43 H 4.887651 5.066477 4.698355 5.102205 5.371949 44 H 2.733853 1.090371 2.190335 2.808003 4.226910 45 H 3.309069 1.090316 2.180520 2.761831 4.198594 46 H 6.023159 4.220456 2.781733 2.169496 1.092031 47 H 6.795340 4.715411 3.510909 2.171545 1.092351 48 H 5.800464 4.242393 2.824848 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.226560 1.365993 0.000000 19 C 7.734913 6.613683 5.702217 0.000000 20 C 3.596571 2.537517 1.474680 4.227619 0.000000 21 C 4.716945 3.034784 2.503551 3.719594 1.400245 22 C 5.972923 4.411638 3.775466 2.453555 2.420879 23 C 6.316451 5.202733 4.266780 1.435444 2.792174 24 C 5.538471 4.939350 3.764798 2.453807 2.421006 25 C 4.155854 3.756638 2.486851 3.720129 1.399857 26 C 3.866643 6.243144 5.748639 10.259106 6.749715 27 C 4.882233 7.240980 6.555127 10.498741 7.364307 28 C 6.137909 8.534837 7.909163 11.834617 8.745832 29 C 6.585740 8.991411 8.551436 12.880081 9.539433 30 C 5.874178 8.214085 7.955380 12.694333 9.080013 31 C 4.527771 6.848259 6.598246 11.451554 7.747398 32 H 6.811781 8.020766 7.118405 8.895185 7.198156 33 H 5.697800 7.609170 7.193369 11.234688 8.049584 34 H 2.453222 4.195539 3.175770 7.072207 3.772555 35 H 2.120049 4.267288 4.329113 9.790092 5.699089 36 H 3.489723 1.079778 2.208770 6.611401 2.940061 37 H 4.822906 2.753572 2.729225 4.584752 2.161132 38 H 6.859539 5.077149 4.648626 2.675352 3.403679 39 H 6.179914 5.875692 4.633383 2.675756 3.403977 40 H 3.778621 4.023019 2.686497 4.593625 2.150927 41 H 4.904158 7.143608 6.283701 9.740867 6.905826 42 H 7.650933 10.059221 9.629281 13.898748 10.611337 43 H 6.517760 8.773120 8.654873 13.586045 9.854578 44 H 3.356438 5.095793 4.951339 9.788079 6.059564 45 H 2.579350 3.930748 3.508938 8.030054 4.423310 46 H 2.771817 4.805870 4.202482 8.590634 5.102958 47 H 2.697432 4.501064 4.416722 9.468489 5.611697 48 H 3.440351 5.716487 5.412534 10.249791 6.538546 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789221 2.426689 1.399139 0.000000 25 C 2.414384 2.789152 2.407578 1.386121 0.000000 26 C 8.006011 9.042611 8.998313 7.905011 6.702799 27 C 8.679145 9.581451 9.338034 8.132235 7.057019 28 C 10.062344 10.964760 10.698569 9.472630 8.421822 29 C 10.818478 11.820580 11.681265 10.510794 9.378490 30 C 10.293870 11.396511 11.419781 10.343413 9.121492 31 C 8.937364 10.064435 10.147876 9.122133 7.867813 32 H 7.956370 8.389932 8.114149 7.365286 6.877057 33 H 9.046807 10.005098 10.067334 9.182493 8.135082 34 H 5.091941 5.978570 5.818508 4.709400 3.527035 35 H 6.793388 8.061482 8.385744 7.534699 6.162445 36 H 2.942628 4.261975 5.272402 5.281494 4.281302 37 H 1.084400 2.133404 3.385692 3.873385 3.401968 38 H 2.146858 1.083862 2.157564 3.408461 3.872989 39 H 3.873195 3.408570 2.157005 1.083982 2.147641 40 H 3.395675 3.872703 3.390758 2.142449 1.083568 41 H 8.239352 9.026731 8.651376 7.392834 6.419456 42 H 11.896482 12.887441 12.720124 11.530009 10.419630 43 H 11.021431 12.176243 12.282873 11.252846 9.998188 44 H 6.996918 8.149258 8.469597 7.717639 6.493466 45 H 5.341669 6.429147 6.724711 6.024300 4.851512 46 H 6.461691 7.448843 7.319235 6.159567 4.928086 47 H 6.817014 7.974585 8.117488 7.145009 5.828648 48 H 7.844162 8.946309 8.938172 7.824781 6.542694 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405794 1.385310 0.000000 29 C 2.825201 2.428899 1.384951 0.000000 30 C 2.443015 2.785969 2.380742 1.390394 0.000000 31 C 1.394881 2.378964 2.720508 2.394062 1.384309 32 H 5.560201 5.493315 6.271000 7.038476 7.091835 33 H 3.049521 3.542871 3.917682 3.899485 3.446023 34 H 3.196779 3.609131 4.993477 5.876979 5.634947 35 H 2.758426 4.040127 4.998665 5.055709 4.099482 36 H 7.296790 8.316171 9.604992 10.031196 9.209389 37 H 8.304663 9.118503 10.487318 11.129070 10.480135 38 H 10.013942 10.597594 11.981780 12.807468 12.337679 39 H 8.132088 8.174882 9.462234 10.593205 10.567444 40 H 5.898363 6.137791 7.480867 8.486438 8.320461 41 H 2.146028 1.081634 2.146002 3.402902 3.867497 42 H 3.908180 3.404865 2.147681 1.083161 2.162232 43 H 3.410118 3.868864 3.377280 2.162213 1.083387 44 H 2.752539 3.992743 4.928277 4.987518 4.058866 45 H 3.461353 4.469165 5.690080 6.121621 5.430932 46 H 3.332391 3.678424 4.770692 5.476157 5.248328 47 H 4.010208 4.743025 5.666775 5.990003 5.425581 48 H 2.668778 3.205896 3.956709 4.270982 3.875673 31 32 33 34 35 31 C 0.000000 32 H 6.400400 0.000000 33 H 2.984009 4.162693 0.000000 34 H 4.434791 5.024594 4.939198 0.000000 35 H 2.823839 7.125647 4.718260 3.491058 0.000000 36 H 7.845912 8.834790 8.538041 5.235760 5.212363 37 H 9.101473 8.414166 9.218557 5.622429 6.806280 38 H 10.990968 9.136404 10.836888 6.999296 8.928263 39 H 9.422627 7.413159 9.462578 4.995996 8.072199 40 H 7.124789 6.524154 7.562779 2.752458 5.623844 41 H 3.367017 5.155072 4.125678 3.169517 4.522618 42 H 3.386796 7.796988 4.661492 6.930389 6.062999 43 H 2.135597 7.884422 3.962103 6.556520 4.572178 44 H 2.821535 5.160972 2.696467 3.633614 2.562785 45 H 4.113801 4.605189 3.796820 2.539778 3.070229 46 H 4.258962 7.389594 6.179844 2.648044 3.061398 47 H 4.432731 8.586336 6.758261 3.889270 2.512529 48 H 3.076809 7.833459 5.640695 3.743046 2.474027 36 37 38 39 40 36 H 0.000000 37 H 2.336593 0.000000 38 H 4.726908 2.457399 0.000000 39 H 6.291860 4.957325 4.303442 0.000000 40 H 4.747484 4.298087 4.956548 2.472125 0.000000 41 H 8.219344 8.790217 10.065185 7.332990 5.455521 42 H 11.095123 12.212141 13.878834 11.571656 9.507877 43 H 9.719373 11.123995 13.085642 11.529275 9.238683 44 H 5.985894 7.000306 8.945474 8.242318 6.075881 45 H 4.836275 5.447341 7.241175 6.598860 4.561179 46 H 5.816732 6.899178 8.475787 6.380825 4.040742 47 H 5.393032 7.007429 8.908411 7.556031 5.157845 48 H 6.714303 8.125864 9.936814 8.085829 5.700270 41 42 43 44 45 41 H 0.000000 42 H 4.287887 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475550 5.984463 4.538669 0.000000 45 H 4.538532 7.176786 6.087464 1.771965 0.000000 46 H 3.518031 6.436040 6.082763 4.762082 4.411230 47 H 4.911891 6.909465 6.006014 4.907012 4.852946 48 H 3.563896 5.172222 4.573872 4.424170 4.756206 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319162 0.0729740 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4795596569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4371035009 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000214 -0.000145 0.000124 Rot= 1.000000 0.000004 0.000001 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2311 222. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3673 3672. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000280 0.000003207 0.000001412 2 9 0.000000430 0.000001970 0.000001632 3 9 -0.000002214 -0.000000365 -0.000000307 4 8 -0.000000668 0.000000565 -0.000001257 5 7 0.000001759 -0.000000772 0.000001033 6 7 0.000000863 -0.000000809 -0.000001307 7 7 0.000002899 -0.000001521 0.000000181 8 7 0.000000265 0.000000246 0.000000483 9 7 0.000000619 -0.000004144 -0.000001594 10 6 0.000002697 -0.000001355 -0.000000894 11 6 0.000001511 -0.000000005 -0.000000051 12 6 0.000001698 0.000001365 0.000000749 13 6 -0.000000460 -0.000000366 0.000000454 14 6 -0.000000993 0.000000861 0.000000108 15 6 -0.000001832 0.000000955 -0.000000165 16 6 -0.000001346 0.000000777 0.000000584 17 6 0.000000420 -0.000000214 0.000000511 18 6 0.000000314 0.000001518 0.000000511 19 6 -0.000001504 -0.000000254 -0.000001863 20 6 -0.000000010 -0.000000716 0.000000140 21 6 0.000000638 0.000000382 -0.000000241 22 6 0.000000494 -0.000001677 -0.000000381 23 6 0.000000790 -0.000002662 -0.000001561 24 6 -0.000000471 -0.000001858 -0.000000809 25 6 -0.000001604 -0.000001610 -0.000000961 26 6 -0.000000514 -0.000000182 -0.000000456 27 6 -0.000001445 0.000000203 -0.000000027 28 6 -0.000000011 -0.000000093 -0.000000296 29 6 -0.000000899 0.000000491 0.000000719 30 6 -0.000000715 0.000001327 0.000000973 31 6 0.000000102 0.000001158 0.000000479 32 1 0.000002108 -0.000002433 -0.000000962 33 1 0.000001589 -0.000000118 0.000000240 34 1 0.000000139 -0.000001052 0.000000971 35 1 0.000000003 0.000001761 0.000001238 36 1 0.000000559 0.000001368 0.000001004 37 1 0.000000766 0.000000187 -0.000000031 38 1 0.000000875 -0.000001138 -0.000000532 39 1 -0.000001106 -0.000002104 -0.000001625 40 1 -0.000000891 -0.000000463 -0.000000968 41 1 -0.000001005 -0.000000506 -0.000000691 42 1 -0.000000904 0.000000904 0.000000068 43 1 -0.000000065 0.000001908 0.000001110 44 1 0.000001565 0.000000773 0.000000941 45 1 0.000001055 0.000000020 0.000000231 46 1 -0.000002050 0.000000743 0.000000006 47 1 -0.000001860 0.000002056 0.000000682 48 1 -0.000001871 0.000001673 0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004144 RMS 0.000001194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001370 RMS 0.000000347 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 DE= -2.32D-08 DEPred=-2.31D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.11D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00205 0.00366 0.00434 0.00569 Eigenvalues --- 0.00851 0.00912 0.00964 0.01291 0.01461 Eigenvalues --- 0.01531 0.01606 0.01815 0.01888 0.01895 Eigenvalues --- 0.01998 0.02075 0.02091 0.02145 0.02149 Eigenvalues --- 0.02201 0.02208 0.02226 0.02236 0.02264 Eigenvalues --- 0.02279 0.02407 0.02449 0.02521 0.02648 Eigenvalues --- 0.02770 0.02980 0.03555 0.03866 0.04312 Eigenvalues --- 0.04545 0.04794 0.05135 0.05402 0.05512 Eigenvalues --- 0.05608 0.05816 0.06074 0.06686 0.07406 Eigenvalues --- 0.07705 0.08084 0.08857 0.09282 0.11923 Eigenvalues --- 0.12953 0.13573 0.14015 0.14690 0.14813 Eigenvalues --- 0.15069 0.15502 0.15560 0.15751 0.15867 Eigenvalues --- 0.15934 0.15992 0.16116 0.16734 0.17078 Eigenvalues --- 0.17491 0.17931 0.18230 0.19747 0.20589 Eigenvalues --- 0.21106 0.21525 0.21882 0.22230 0.22442 Eigenvalues --- 0.22766 0.22978 0.23279 0.23746 0.24100 Eigenvalues --- 0.24725 0.25151 0.25275 0.26608 0.27720 Eigenvalues --- 0.28196 0.28380 0.28996 0.30504 0.31166 Eigenvalues --- 0.32421 0.32913 0.33400 0.33702 0.33794 Eigenvalues --- 0.34423 0.34478 0.34619 0.34695 0.35183 Eigenvalues --- 0.35267 0.35420 0.35507 0.35520 0.35616 Eigenvalues --- 0.35705 0.35752 0.35978 0.36321 0.36593 Eigenvalues --- 0.36832 0.37827 0.38237 0.39555 0.40831 Eigenvalues --- 0.41496 0.42332 0.42596 0.43617 0.43914 Eigenvalues --- 0.45364 0.45849 0.46109 0.46923 0.47578 Eigenvalues --- 0.48500 0.48910 0.49305 0.49693 0.50513 Eigenvalues --- 0.52154 0.52726 0.55207 0.56062 0.60129 Eigenvalues --- 0.62783 0.65650 1.27485 Eigenvalue 1 is 4.43D-06 Eigenvector: D65 D67 D34 D73 D20 1 0.24364 0.23320 0.20227 0.19643 -0.19084 D9 D35 D22 D74 D41 1 0.18885 0.18220 0.18047 0.17853 -0.17365 En-DIIS/RFO-DIIS IScMMF= 0 using points: 114 113 112 111 110 RFO step: Lambda=-6.14844823D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.10747 0.00262 0.71114 0.03814 0.14063 Iteration 1 RMS(Cart)= 0.00024390 RMS(Int)= 0.00000001 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 3.27542 0.00000 0.00000 -0.00001 -0.00001 3.27541 R2 3.24658 0.00000 0.00000 0.00000 0.00001 3.24659 R3 2.55988 0.00000 0.00000 0.00001 0.00001 2.55989 R4 2.54143 0.00000 0.00000 -0.00002 -0.00003 2.54140 R5 2.65403 0.00000 0.00000 -0.00005 -0.00005 2.65398 R6 1.84107 0.00000 0.00000 -0.00005 -0.00005 1.84103 R7 2.55558 0.00000 0.00000 -0.00001 -0.00001 2.55557 R8 2.54015 0.00000 0.00000 -0.00001 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00002 0.00001 2.73566 R10 2.49454 0.00000 0.00000 -0.00001 -0.00001 2.49453 R11 2.56897 0.00000 0.00000 0.00002 0.00002 2.56899 R12 2.49727 0.00000 0.00000 -0.00004 -0.00004 2.49722 R13 2.46221 0.00000 0.00000 0.00001 0.00001 2.46222 R14 2.60716 0.00000 0.00000 -0.00001 -0.00001 2.60714 R15 2.19181 0.00000 0.00000 -0.00001 -0.00001 2.19180 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 -0.00001 -0.00001 2.04180 R18 2.93579 0.00000 0.00001 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00002 0.00002 2.06052 R20 2.06040 0.00000 0.00000 0.00001 0.00001 2.06041 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 -0.00004 -0.00004 2.88409 R23 2.90170 0.00000 0.00000 -0.00005 -0.00004 2.90166 R24 2.84683 0.00000 0.00000 -0.00001 -0.00001 2.84682 R25 2.06380 0.00000 0.00000 0.00002 0.00002 2.06382 R26 2.06364 0.00000 0.00000 -0.00001 -0.00001 2.06363 R27 2.06424 0.00000 0.00000 0.00002 0.00002 2.06426 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 0.00000 0.00002 0.00002 2.71261 R33 2.64608 0.00000 0.00000 -0.00001 -0.00002 2.64606 R34 2.64535 0.00000 0.00000 -0.00002 -0.00003 2.64532 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00001 0.00001 2.04923 R37 2.64502 0.00000 0.00000 -0.00003 -0.00003 2.64499 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 -0.00002 -0.00002 2.64397 R40 2.61939 0.00000 0.00000 0.00001 0.00001 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04842 R42 2.04765 0.00000 0.00000 0.00001 0.00001 2.04765 R43 2.63380 0.00000 0.00000 0.00001 0.00001 2.63381 R44 2.63594 0.00000 0.00000 -0.00002 -0.00002 2.63593 R45 2.61786 0.00000 0.00000 -0.00001 -0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04687 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00003 0.00003 1.56335 A2 1.86067 0.00000 0.00000 -0.00002 -0.00002 1.86065 A3 1.91280 0.00000 0.00000 0.00004 0.00004 1.91283 A4 2.11294 0.00000 0.00000 -0.00004 -0.00004 2.11290 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 -0.00005 -0.00005 1.78832 A7 1.78571 0.00000 0.00000 -0.00001 -0.00001 1.78570 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00003 0.00003 2.00898 A10 2.12276 0.00000 0.00000 0.00001 0.00000 2.12277 A11 2.15145 0.00000 0.00000 -0.00004 -0.00004 2.15142 A12 1.92894 0.00000 0.00000 -0.00001 -0.00001 1.92893 A13 2.14437 0.00000 0.00000 -0.00001 -0.00002 2.14435 A14 2.20985 0.00000 0.00000 0.00002 0.00002 2.20987 A15 1.95449 0.00000 0.00000 -0.00003 -0.00003 1.95446 A16 1.90068 0.00000 0.00000 -0.00002 -0.00002 1.90066 A17 1.86024 0.00000 0.00001 -0.00003 -0.00002 1.86022 A18 1.93132 0.00000 0.00000 0.00001 0.00001 1.93133 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89710 0.00000 0.00000 0.00006 0.00006 1.89717 A21 1.91356 0.00000 0.00000 0.00005 0.00005 1.91361 A22 1.92944 0.00000 0.00000 -0.00007 -0.00007 1.92937 A23 1.86962 0.00000 0.00000 -0.00001 -0.00001 1.86962 A24 1.91502 0.00000 0.00000 0.00001 0.00001 1.91503 A25 1.90809 0.00000 0.00000 0.00003 0.00003 1.90811 A26 1.92754 0.00000 0.00000 -0.00001 -0.00001 1.92753 A27 1.94411 0.00000 0.00000 -0.00007 -0.00007 1.94404 A28 1.92663 0.00000 0.00000 0.00005 0.00005 1.92668 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 -0.00003 -0.00002 1.91481 A31 1.90224 0.00000 0.00000 -0.00001 -0.00001 1.90222 A32 1.88994 0.00000 0.00000 0.00007 0.00007 1.89001 A33 1.92283 0.00000 0.00000 0.00002 0.00002 1.92286 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 -0.00001 -0.00001 1.92876 A36 1.89867 0.00000 0.00000 -0.00001 -0.00001 1.89866 A37 1.89666 0.00000 0.00000 0.00001 0.00001 1.89667 A38 1.89084 0.00000 0.00000 -0.00001 -0.00001 1.89083 A39 1.98477 0.00000 0.00000 -0.00002 -0.00002 1.98475 A40 2.14636 0.00000 0.00000 -0.00001 -0.00001 2.14635 A41 2.15196 0.00000 0.00000 0.00003 0.00003 2.15200 A42 1.92595 0.00000 0.00000 -0.00004 -0.00004 1.92591 A43 2.10974 0.00000 0.00000 0.00003 0.00004 2.10978 A44 2.24727 0.00000 0.00000 0.00001 0.00000 2.24728 A45 1.99294 0.00000 0.00000 0.00003 0.00003 1.99297 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 -0.00002 -0.00003 2.20842 A48 2.11337 0.00000 0.00000 0.00001 0.00000 2.11337 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07938 0.00000 0.00000 0.00000 0.00001 2.07939 A51 2.10631 0.00000 0.00000 0.00000 -0.00001 2.10630 A52 2.10028 0.00000 0.00000 -0.00002 -0.00002 2.10026 A53 2.07645 0.00000 0.00000 0.00002 0.00003 2.07648 A54 2.08795 0.00000 0.00000 0.00001 0.00001 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 -0.00001 -0.00001 2.09596 A57 2.09185 0.00000 0.00000 0.00001 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 -0.00001 -0.00001 2.09845 A60 2.08790 0.00000 0.00000 0.00001 0.00001 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 -0.00001 -0.00001 2.09958 A63 2.10633 0.00000 0.00000 -0.00001 -0.00001 2.10632 A64 2.08526 0.00000 0.00000 -0.00002 -0.00002 2.08524 A65 2.09158 0.00000 0.00000 0.00003 0.00003 2.09161 A66 2.09923 0.00000 0.00000 0.00002 0.00002 2.09925 A67 2.13976 0.00000 0.00000 -0.00002 -0.00002 2.13975 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00001 0.00001 2.09304 A70 2.08883 0.00000 0.00000 0.00001 0.00001 2.08884 A71 2.10131 0.00000 0.00000 -0.00002 -0.00002 2.10129 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00001 0.00001 2.07604 A74 2.13823 0.00000 0.00000 -0.00001 -0.00001 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00001 0.00001 2.10254 A77 2.11864 0.00000 0.00000 -0.00001 -0.00001 2.11863 A78 2.08163 0.00000 0.00000 0.00001 0.00001 2.08164 A79 2.11829 0.00000 0.00000 -0.00002 -0.00002 2.11827 A80 2.08327 0.00000 0.00000 0.00001 0.00001 2.08328 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00001 2.05169 A83 2.14768 0.00000 0.00000 -0.00001 -0.00001 2.14767 A84 3.14148 0.00000 0.00001 0.00000 0.00001 3.14149 A85 3.14189 0.00000 0.00002 0.00014 0.00016 3.14205 D1 0.00026 0.00000 -0.00001 -0.00004 -0.00005 0.00021 D2 3.12763 0.00000 -0.00001 0.00012 0.00011 3.12774 D3 0.00806 0.00000 0.00001 0.00006 0.00007 0.00813 D4 -3.11308 0.00000 0.00001 -0.00003 -0.00002 -3.11311 D5 1.26406 0.00000 -0.00002 0.00005 0.00003 1.26409 D6 -0.84940 0.00000 -0.00002 0.00005 0.00003 -0.84937 D7 -2.95042 0.00000 -0.00002 0.00011 0.00009 -2.95033 D8 0.00509 0.00000 0.00000 -0.00011 -0.00011 0.00498 D9 3.08664 0.00000 0.00000 -0.00017 -0.00017 3.08648 D10 -0.00610 0.00000 0.00000 0.00002 0.00002 -0.00609 D11 -3.14019 0.00000 0.00000 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0.00000 0.00000 -0.00007 -0.00007 0.95237 D31 3.07459 0.00000 0.00001 -0.00013 -0.00012 3.07447 D32 -1.09229 0.00000 0.00000 -0.00011 -0.00011 -1.09239 D33 3.07658 0.00000 0.00000 -0.00011 -0.00011 3.07647 D34 -1.08446 0.00000 0.00001 -0.00017 -0.00016 -1.08462 D35 1.03185 0.00000 0.00000 -0.00015 -0.00015 1.03170 D36 -1.11145 0.00000 0.00000 -0.00002 -0.00002 -1.11147 D37 1.01070 0.00000 0.00000 -0.00008 -0.00007 1.01063 D38 3.12701 0.00000 0.00000 -0.00006 -0.00006 3.12695 D39 -1.04222 0.00000 -0.00001 0.00010 0.00009 -1.04212 D40 1.08957 0.00000 0.00000 0.00005 0.00005 1.08961 D41 -3.13049 0.00000 0.00000 0.00016 0.00015 -3.13034 D42 3.12837 0.00000 -0.00001 0.00008 0.00007 3.12845 D43 -1.02303 0.00000 0.00000 0.00003 0.00003 -1.02300 D44 1.04010 0.00000 -0.00001 0.00014 0.00013 1.04023 D45 1.02381 0.00000 -0.00001 0.00004 0.00004 1.02385 D46 -3.12759 0.00000 0.00000 -0.00001 -0.00001 -3.12760 D47 -1.06447 0.00000 -0.00001 0.00010 0.00010 -1.06437 D48 -0.02883 0.00000 -0.00001 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-0.00004 1.36140 D67 0.30965 0.00000 0.00002 -0.00022 -0.00020 0.30945 D68 -2.84752 0.00000 0.00003 -0.00005 -0.00003 -2.84755 D69 -0.01464 0.00000 -0.00001 -0.00006 -0.00007 -0.01472 D70 3.13765 0.00000 -0.00001 -0.00010 -0.00010 3.13755 D71 3.10444 0.00000 0.00000 0.00003 0.00003 3.10447 D72 -0.02645 0.00000 0.00000 0.00000 0.00000 -0.02646 D73 2.83202 0.00000 -0.00005 -0.00018 -0.00023 2.83179 D74 -0.30737 0.00000 -0.00005 -0.00016 -0.00021 -0.30758 D75 -0.32077 0.00000 -0.00006 -0.00014 -0.00020 -0.32097 D76 2.82303 0.00000 -0.00005 -0.00013 -0.00018 2.82285 D77 3.13257 0.00000 0.00001 0.00002 0.00002 3.13259 D78 -0.02758 0.00000 0.00001 0.00002 0.00002 -0.02756 D79 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11183 0.00000 0.00000 0.00000 0.00000 3.11182 D81 -3.13620 0.00000 -0.00001 -0.00002 -0.00003 -3.13623 D82 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D83 0.00755 0.00000 0.00000 -0.00001 -0.00001 0.00754 D84 -3.14056 0.00000 0.00001 0.00001 0.00003 -3.14053 D85 0.00727 0.00000 0.00001 0.00001 0.00001 0.00728 D86 3.13920 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11602 0.00000 0.00001 0.00001 0.00002 -3.11600 D88 0.01591 0.00000 0.00000 0.00001 0.00001 0.01592 D89 3.13800 0.00000 -0.00001 -0.00006 -0.00007 3.13793 D90 0.00042 0.00000 -0.00001 -0.00001 -0.00002 0.00040 D91 0.00605 0.00000 -0.00001 -0.00005 -0.00006 0.00599 D92 -3.13153 0.00000 0.00000 -0.00001 -0.00001 -3.13154 D93 3.14158 0.00000 0.00001 0.00005 0.00006 -3.14155 D94 0.00315 0.00000 0.00000 0.00006 0.00006 0.00321 D95 -0.00403 0.00000 0.00000 0.00001 0.00001 -0.00402 D96 3.14073 0.00000 0.00000 0.00002 0.00001 3.14074 D97 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D98 -3.13507 0.00000 -0.00001 -0.00002 -0.00003 -3.13510 D99 3.13840 0.00000 0.00001 -0.00001 0.00000 3.13841 D100 0.00335 0.00000 -0.00001 -0.00003 -0.00003 0.00332 D101 -3.10964 0.00000 0.00000 -0.00001 -0.00001 -3.10965 D102 0.02718 0.00000 0.00000 -0.00003 -0.00003 0.02715 D103 0.00175 0.00000 0.00000 0.00001 0.00001 0.00176 D104 3.13857 0.00000 0.00000 -0.00001 -0.00001 3.13856 D105 -0.02217 0.00000 0.00001 0.00007 0.00007 -0.02210 D106 3.10870 0.00000 0.00000 -0.00001 -0.00001 3.10869 D107 -3.13281 0.00000 0.00001 0.00005 0.00005 -3.13275 D108 -0.00194 0.00000 0.00001 -0.00003 -0.00002 -0.00197 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00002 0.00002 -0.00040 D111 0.00239 0.00000 0.00000 0.00001 0.00002 0.00241 D112 -3.13721 0.00000 0.00000 0.00004 0.00004 -3.13717 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14044 D114 0.00061 0.00000 0.00000 0.00002 0.00001 0.00063 D115 -0.00084 0.00000 0.00000 -0.00003 -0.00002 -0.00086 D116 3.14021 0.00000 0.00000 -0.00001 -0.00001 3.14020 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00001 0.00000 3.14117 D119 -3.14035 0.00000 0.00000 -0.00002 -0.00001 -3.14037 D120 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00011 D121 3.13178 0.00000 -0.00001 -0.00005 -0.00006 3.13172 D122 0.00072 0.00000 0.00000 0.00002 0.00002 0.00074 D123 -0.00873 0.00000 0.00000 -0.00005 -0.00006 -0.00878 D124 -3.13978 0.00000 0.00000 0.00002 0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001283 0.000006 NO RMS Displacement 0.000244 0.000004 NO Predicted change in Energy=-2.274232D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992888 7.927508 6.677046 2 9 0 -2.007283 10.812262 2.835768 3 9 0 2.411730 9.469969 -0.000342 4 8 0 1.072922 8.393411 4.470871 5 7 0 1.117330 11.169418 5.084666 6 7 0 2.151567 10.906026 5.915224 7 7 0 2.700162 12.550161 4.462876 8 7 0 -0.511375 7.358028 6.486108 9 7 0 3.789836 4.282436 11.978847 10 6 0 3.071626 11.758484 5.503726 11 6 0 1.464567 12.144924 4.227545 12 6 0 -0.104931 10.396052 5.145282 13 6 0 -0.064526 9.169023 4.193284 14 6 0 -1.365172 8.319331 4.372014 15 6 0 -1.373512 7.104179 3.433360 16 6 0 -1.499356 7.859089 5.800173 17 6 0 -2.209295 7.235516 8.040398 18 6 0 -0.890962 7.007014 7.765214 19 6 0 2.997938 4.744763 11.268634 20 6 0 0.109683 6.429031 8.681363 21 6 0 -0.108331 6.398789 10.064193 22 6 0 0.832912 5.844080 10.916397 23 6 0 2.017549 5.316508 10.389732 24 6 0 2.251245 5.348989 9.010642 25 6 0 1.300547 5.902522 8.167363 26 6 0 0.062298 9.652486 2.751252 27 6 0 1.187820 9.325725 1.996949 28 6 0 1.312990 9.800041 0.701406 29 6 0 0.352566 10.600596 0.105770 30 6 0 -0.775968 10.932737 0.846908 31 6 0 -0.899539 10.457780 2.141302 32 1 0 4.042633 11.815590 5.974986 33 1 0 0.795354 12.524412 3.468884 34 1 0 0.904798 7.946597 5.320113 35 1 0 -2.219832 8.956841 4.135636 36 1 0 -2.757798 7.021935 8.945634 37 1 0 -1.011479 6.826049 10.485742 38 1 0 0.658392 5.826131 11.985967 39 1 0 3.169935 4.940387 8.605592 40 1 0 1.475310 5.924017 7.098193 41 1 0 1.961240 8.705794 2.429886 42 1 0 0.484986 10.954225 -0.909436 43 1 0 -1.559368 11.555973 0.432676 44 1 0 -0.946138 11.045221 4.900582 45 1 0 -0.210466 10.061257 6.177551 46 1 0 -0.494238 6.482408 3.614472 47 1 0 -2.270024 6.502647 3.599712 48 1 0 -1.364817 7.426644 2.389801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903942 0.000000 3 F 8.727921 5.419682 0.000000 4 O 4.649203 4.244062 4.789898 0.000000 5 N 5.471705 3.866305 5.515515 2.843401 0.000000 6 N 5.993110 5.175701 6.092936 3.092388 1.352350 7 N 7.660438 5.275208 5.430570 4.463916 2.190532 8 N 2.553169 5.243516 7.421514 2.764633 4.375319 9 N 9.348849 12.642828 13.126714 8.980615 10.104580 10 C 7.268521 5.814521 5.997293 4.047878 2.083718 11 C 6.607235 3.970739 5.091908 3.779740 1.344187 12 C 4.096377 3.020932 5.802470 2.419243 1.447651 13 C 4.035560 2.883989 4.879438 1.404427 2.488559 14 C 2.848887 2.997843 5.891219 2.441222 3.846256 15 C 3.717761 3.809024 5.631637 2.953572 5.045520 16 C 1.733270 4.215082 7.178963 2.944344 4.279869 17 C 1.718022 6.318393 9.539400 4.985498 5.939560 18 C 2.539589 6.326573 8.790778 4.078190 5.342676 19 C 8.191614 11.531696 12.233603 7.951598 9.113416 20 C 3.986059 7.606921 9.482548 4.744983 6.035135 21 C 4.704297 8.679568 10.820246 6.054679 7.004059 22 C 6.078611 9.901824 11.610983 6.935525 7.902481 23 C 6.760609 10.171773 11.196439 6.737401 7.950514 24 C 6.292484 9.279627 9.909897 5.591643 7.111712 25 C 4.975459 7.967006 8.981804 4.463227 6.105471 26 C 5.265128 2.373897 3.622764 2.358754 2.976406 27 C 6.429358 3.622443 2.346899 2.646262 3.596967 28 C 7.599687 4.074838 1.344853 4.030522 4.596351 29 C 7.843414 3.614772 2.351539 4.944156 5.069302 30 C 6.923630 2.342267 3.608178 4.795798 4.647493 31 C 5.599765 1.354635 4.065331 3.684984 3.638348 32 H 8.068993 6.889328 6.623166 4.774186 3.125317 33 H 6.765694 3.344708 4.896716 4.259834 2.133173 34 H 4.127177 4.781655 5.735743 0.974229 3.238392 35 H 2.848843 2.275395 6.230649 3.357390 4.114950 36 H 2.453939 7.229129 10.618257 6.048047 6.864787 37 H 4.432309 8.683526 11.343132 6.555916 7.250401 38 H 6.777335 10.756090 12.650034 7.952323 8.740097 39 H 7.114954 9.724884 9.754695 5.780723 7.443852 40 H 4.914889 7.361498 7.989985 3.628036 5.629980 41 H 6.571719 4.511222 2.587066 2.247734 3.718802 42 H 8.877576 4.500901 2.596501 5.987582 6.031204 43 H 7.362942 2.555110 4.506500 5.765221 5.380999 44 H 4.130999 2.333186 6.146199 3.360558 2.075383 45 H 3.541788 3.867826 6.737351 2.709530 2.045840 46 H 4.208436 4.652239 5.516978 2.615596 5.169786 47 H 3.467383 4.384681 6.609403 3.938172 5.954663 48 H 4.613236 3.474775 4.914293 3.347844 5.237529 6 7 8 9 10 6 N 0.000000 7 N 2.261295 0.000000 8 N 4.472746 6.431616 0.000000 9 N 9.128164 11.226419 7.624294 0.000000 10 C 1.320047 1.359451 5.759078 9.916365 0.000000 11 C 2.203429 1.321475 5.649763 11.283096 2.088208 12 C 2.438170 3.602002 3.345534 9.962084 3.474942 13 C 3.300503 4.375874 2.955743 9.967438 4.272939 14 C 4.630328 5.868145 2.474361 10.036659 5.726580 15 C 5.748032 6.878477 3.182293 10.375342 6.760785 16 C 4.756711 6.436651 1.302949 8.885044 6.015566 17 C 6.083265 8.071362 2.305159 7.760260 7.401355 18 C 5.280316 7.384314 1.379641 6.862062 6.587328 19 C 8.205882 10.360080 6.482052 1.159849 9.079200 20 C 5.644846 7.872385 2.463309 5.387466 6.875576 21 C 6.529645 8.780761 3.726295 4.831206 7.722455 22 C 7.236979 9.492422 4.870997 3.508694 8.324002 23 C 7.161137 9.376530 5.079522 2.595302 8.153722 24 C 6.361777 8.528809 4.247538 3.509279 7.352082 25 C 5.552604 7.737781 2.868480 4.832044 6.672628 26 C 3.993385 4.276039 4.420722 11.308425 4.589923 27 C 4.333479 4.331855 5.187643 11.482314 4.665247 28 C 5.395398 4.861694 6.538693 12.796851 5.476365 29 C 6.089290 5.319435 7.208977 13.881784 6.154016 30 C 5.853120 5.270178 6.682000 13.747477 6.096868 31 C 4.873670 4.767139 5.351305 12.526068 5.363569 32 H 2.099288 2.151348 6.392972 9.636320 1.080834 33 H 3.231573 2.148715 6.123945 12.219515 3.147799 34 H 3.266008 5.015076 1.926526 8.129468 4.388546 35 H 5.106407 6.101261 3.316586 10.930788 6.141694 36 H 6.954955 8.969154 3.347931 7.718598 8.262191 37 H 6.894977 9.100366 4.065733 5.634887 8.113023 38 H 8.055360 10.294577 5.827822 3.491273 9.112407 39 H 6.622989 8.677064 4.887662 3.492281 7.491173 40 H 5.164992 7.235395 2.525461 5.645583 6.255522 41 H 4.126116 4.411147 4.937938 10.681410 4.472177 42 H 7.025369 6.026256 8.283685 14.884309 6.961766 43 H 6.652204 5.947649 7.440771 14.657162 6.870419 44 H 3.262614 3.968871 4.037116 10.875043 4.124919 45 H 2.522231 4.196011 2.737371 9.113299 3.755894 46 H 5.644656 6.909531 3.002215 9.651732 6.642412 47 H 6.655960 7.875293 3.486518 10.576443 7.731902 48 H 6.074509 6.860913 4.184830 11.331650 6.938544 11 12 13 14 15 11 C 0.000000 12 C 2.522720 0.000000 13 C 3.345935 1.553554 0.000000 14 C 4.760614 2.549297 1.563842 0.000000 15 C 5.839052 3.921275 2.560178 1.535492 0.000000 16 C 5.443012 2.968077 2.521261 1.506475 2.487474 17 C 7.220622 4.774832 4.810277 3.917172 4.684077 18 C 6.667963 4.355165 4.256285 3.668904 4.359731 19 C 10.329111 8.891586 8.888945 8.909413 9.277280 20 C 7.371813 5.318569 5.261250 4.931421 5.495200 21 C 8.340176 6.338281 6.491816 6.137510 6.787208 22 C 9.210882 7.409842 7.553865 7.333989 7.902657 23 C 9.214423 7.603351 7.587679 7.528126 7.942680 24 C 8.347551 6.779780 6.569809 6.589254 6.879362 25 C 7.383539 5.594654 5.322288 5.229885 5.568244 26 C 3.218391 2.512416 1.526197 2.538079 3.003447 27 C 3.605555 3.567745 2.533144 3.629261 3.682250 28 C 4.237347 4.702527 3.806435 4.778956 4.684927 29 C 4.539881 5.064368 4.350993 5.133774 5.126123 30 C 4.232978 4.383417 3.849036 4.427576 4.658825 31 C 3.576011 3.107910 2.562962 3.125037 3.625011 32 H 3.131843 4.461591 5.200724 6.636091 7.615240 33 H 1.080473 2.854950 3.538755 4.813130 5.838165 34 H 4.374128 2.655174 1.924489 2.488089 3.075744 35 H 4.873101 2.750185 2.166493 1.092125 2.154485 36 H 8.144552 5.732804 5.869286 4.953851 5.684028 37 H 8.578244 6.487470 6.780949 6.303385 7.067143 38 H 10.038435 8.262071 8.510196 8.263361 8.883080 39 H 8.601216 7.243118 6.914590 7.064534 7.216431 40 H 6.851307 5.129339 4.619486 4.608461 4.789526 41 H 3.912273 3.807809 2.725414 3.871206 3.833105 42 H 5.363387 6.108942 5.433845 6.185424 6.093993 43 H 4.887952 5.066504 4.698326 5.102152 5.371883 44 H 2.733829 1.090380 2.190350 2.808104 4.226962 45 H 3.309067 1.090324 2.180526 2.761814 4.198520 46 H 6.023027 4.220373 2.781650 2.169490 1.092027 47 H 6.795339 4.715402 3.510856 2.171532 1.092359 48 H 5.800421 4.242330 2.824747 2.173950 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431350 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734905 6.613670 5.702217 0.000000 20 C 3.596572 2.537501 1.474681 4.227617 0.000000 21 C 4.716916 3.034783 2.503548 3.719595 1.400237 22 C 5.972896 4.411631 3.775462 2.453550 2.420869 23 C 6.316438 5.202708 4.266772 1.435453 2.792165 24 C 5.538476 4.939309 3.764784 2.453807 2.420992 25 C 4.155863 3.756591 2.486833 3.720138 1.399844 26 C 3.866647 6.243151 5.748656 10.259119 6.749750 27 C 4.882259 7.241038 6.555200 10.498852 7.364415 28 C 6.137916 8.534874 7.909222 11.834746 8.745934 29 C 6.585720 8.991396 8.551449 12.880152 9.539483 30 C 5.874133 8.214022 7.955343 12.694321 9.080002 31 C 4.527727 6.848195 6.598200 11.451510 7.747370 32 H 6.811616 8.020574 7.118124 8.894420 7.197749 33 H 5.697880 7.609144 7.193315 11.234341 8.049456 34 H 2.453177 4.195612 3.175861 7.072332 3.772693 35 H 2.120101 4.267345 4.329152 9.790117 5.699131 36 H 3.489760 1.079780 2.208775 6.611380 2.940038 37 H 4.822837 2.753568 2.729202 4.584768 2.161114 38 H 6.859507 5.077155 4.648627 2.675332 3.403671 39 H 6.179925 5.875642 4.633364 2.675752 3.403959 40 H 3.778624 4.022945 2.686455 4.593650 2.150907 41 H 4.904230 7.143733 6.283839 9.741046 6.906003 42 H 7.650905 10.059199 9.629292 13.898840 10.611393 43 H 6.517713 8.773038 8.654820 13.586008 9.854548 44 H 3.356599 5.095867 4.951392 9.787932 6.059561 45 H 2.579380 3.930690 3.508867 8.029825 4.423193 46 H 2.771787 4.805977 4.202531 8.590745 5.103034 47 H 2.697386 4.501164 4.416742 9.468577 5.611738 48 H 3.440312 5.716547 5.412550 10.249868 6.538588 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407628 1.399669 0.000000 24 C 2.789202 2.426662 1.399128 0.000000 25 C 2.414370 2.789138 2.407578 1.386126 0.000000 26 C 8.005921 9.042533 8.998338 7.905159 6.702965 27 C 8.679135 9.581460 9.338152 8.132478 7.057268 28 C 10.062328 10.964768 10.698698 9.472887 8.422073 29 C 10.818401 11.820526 11.681337 10.510999 9.378691 30 C 10.293725 11.396383 11.419775 10.343540 9.121625 31 C 8.937204 10.064288 10.147841 9.122226 7.867919 32 H 7.955744 8.389207 8.113508 7.364864 6.876767 33 H 9.046436 10.004683 10.067063 9.182450 8.135130 34 H 5.091997 5.978640 5.818644 4.709617 3.527278 35 H 6.793368 8.061467 8.385770 7.534773 6.162528 36 H 2.942645 4.261977 5.272366 5.281428 4.281233 37 H 1.084404 2.133426 3.385697 3.873370 3.401948 38 H 2.146862 1.083863 2.157543 3.408432 3.872975 39 H 3.873174 3.408542 2.156992 1.083979 2.147640 40 H 3.395656 3.872692 3.390770 2.142474 1.083572 41 H 8.239420 9.026816 8.651565 7.393145 6.419773 42 H 11.896410 12.887396 12.720213 11.530234 10.419843 43 H 11.021261 12.176089 12.282843 11.252952 9.998300 44 H 6.996723 8.149044 8.469496 7.717702 6.493597 45 H 5.341356 6.428832 6.724519 6.024275 4.851555 46 H 6.461797 7.448953 7.319327 6.159623 4.928116 47 H 6.817127 7.974698 8.117548 7.144996 5.828598 48 H 7.844204 8.946360 8.938230 7.824838 6.542731 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405800 1.385307 0.000000 29 C 2.825198 2.428889 1.384949 0.000000 30 C 2.443002 2.785955 2.380739 1.390393 0.000000 31 C 1.394871 2.378960 2.720516 2.394067 1.384309 32 H 5.560085 5.493102 6.270888 7.038501 7.091935 33 H 3.049643 3.542911 3.917790 3.899701 3.446338 34 H 3.196703 3.609088 4.993429 5.876908 5.634854 35 H 2.758362 4.040068 4.998575 5.055589 4.099347 36 H 7.296787 8.316223 9.605024 10.031170 9.209309 37 H 8.304462 9.118383 10.487184 11.128866 10.479861 38 H 10.013804 10.597544 11.981727 12.807346 12.337482 39 H 8.132317 8.175214 9.462591 10.593512 10.567667 40 H 5.898642 6.138156 7.481230 8.486750 8.320703 41 H 2.146039 1.081632 2.145984 3.402884 3.867480 42 H 3.908175 3.404859 2.147684 1.083159 2.162224 43 H 3.410111 3.868850 3.377270 2.162199 1.083387 44 H 2.752503 3.992684 4.928206 4.987439 4.058803 45 H 3.461361 4.469189 5.690107 6.121635 5.430933 46 H 3.332308 3.678335 4.770610 5.476088 5.248258 47 H 4.010124 4.742921 5.666655 5.989891 5.425480 48 H 2.668647 3.205745 3.956557 4.270852 3.875558 31 32 33 34 35 31 C 0.000000 32 H 6.400456 0.000000 33 H 2.984309 4.162667 0.000000 34 H 4.434694 5.024338 4.939171 0.000000 35 H 2.823714 7.125597 4.718418 3.490973 0.000000 36 H 7.845832 8.834576 8.537969 5.235839 5.212422 37 H 9.101191 8.413471 9.218041 5.622408 6.806191 38 H 10.990757 9.135568 10.836347 6.999336 8.928226 39 H 9.422806 7.412834 9.462654 4.996249 8.072298 40 H 7.125004 6.524062 7.563030 2.752795 5.623952 41 H 3.367015 5.154684 4.125609 3.169521 4.522607 42 H 3.386794 7.797055 4.661706 6.930322 6.062866 43 H 2.135605 7.884607 3.962468 6.556429 4.572048 44 H 2.821503 5.160974 2.696397 3.633655 2.562962 45 H 4.113801 4.605167 3.796799 2.539843 3.070295 46 H 4.258883 7.389050 6.179810 2.647709 3.061390 47 H 4.432637 8.585973 6.758351 3.888993 2.512529 48 H 3.076690 7.833066 5.640745 3.742757 2.473963 36 37 38 39 40 36 H 0.000000 37 H 2.336650 0.000000 38 H 4.726936 2.457433 0.000000 39 H 6.291779 4.957308 4.303409 0.000000 40 H 4.747385 4.298054 4.956538 2.472151 0.000000 41 H 8.219469 8.790183 10.065215 7.333388 5.455960 42 H 11.095087 12.211935 13.878719 11.571990 9.508200 43 H 9.719269 11.123692 13.085415 11.529477 9.238903 44 H 5.985932 6.999979 8.945172 8.242460 6.076153 45 H 4.836182 5.446899 7.240780 6.598924 4.561378 46 H 5.816879 6.899274 8.475918 6.380851 4.040697 47 H 5.393187 7.007563 8.908567 7.555967 5.157684 48 H 6.714397 8.125874 9.936871 8.085883 5.700277 41 42 43 44 45 41 H 0.000000 42 H 4.287872 0.000000 43 H 4.950460 2.518481 0.000000 44 H 4.475501 5.984372 4.538623 0.000000 45 H 4.538566 7.176799 6.087472 1.772019 0.000000 46 H 3.517962 6.435975 6.082713 4.762096 4.411130 47 H 4.911816 6.909345 6.005935 4.907129 4.852911 48 H 3.563774 5.172096 4.573790 4.424185 4.756129 46 47 48 46 H 0.000000 47 H 1.775963 0.000000 48 H 1.774629 1.771173 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319230 0.0729755 0.0655468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4931013146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4506451876 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000247 0.000002 -0.000009 Rot= 1.000000 -0.000001 0.000003 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 5.04D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3042 2472. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728020 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011030 -0.000000340 0.000000483 2 9 0.000001719 -0.000000479 -0.000002532 3 9 0.000005958 -0.000002699 -0.000005985 4 8 0.000018739 0.000007677 -0.000009210 5 7 -0.000026191 -0.000011504 0.000007733 6 7 0.000011571 -0.000001104 -0.000028855 7 7 0.000030018 -0.000014664 0.000000975 8 7 0.000000127 0.000003202 -0.000009863 9 7 0.000011033 -0.000003151 0.000006354 10 6 0.000015046 0.000026968 0.000019372 11 6 -0.000017774 -0.000009743 0.000000532 12 6 0.000008460 0.000007731 -0.000000712 13 6 -0.000016355 -0.000005290 0.000006849 14 6 -0.000004614 0.000004195 -0.000009138 15 6 -0.000015718 -0.000012199 -0.000010778 16 6 -0.000000213 0.000015674 0.000015591 17 6 0.000006264 0.000009214 -0.000007606 18 6 0.000000973 -0.000004385 0.000008420 19 6 -0.000018388 -0.000006208 -0.000014327 20 6 -0.000005509 0.000001535 -0.000005005 21 6 -0.000004765 -0.000000001 0.000004208 22 6 -0.000011005 0.000003649 0.000009272 23 6 0.000014019 -0.000001627 0.000003533 24 6 0.000001615 -0.000001852 -0.000014512 25 6 0.000008796 -0.000004991 -0.000002105 26 6 0.000003150 0.000001912 -0.000006113 27 6 -0.000003287 0.000000371 0.000003571 28 6 -0.000006163 0.000003761 0.000004714 29 6 -0.000004407 -0.000001116 0.000000497 30 6 -0.000003343 0.000002797 -0.000001842 31 6 -0.000000471 0.000012879 -0.000000764 32 1 0.000002553 -0.000003338 0.000000274 33 1 -0.000000574 0.000002789 -0.000000890 34 1 0.000003399 -0.000012013 0.000024206 35 1 0.000002513 -0.000003724 0.000010852 36 1 0.000000376 0.000001001 -0.000001780 37 1 0.000003957 -0.000001718 0.000001814 38 1 -0.000000145 0.000000234 -0.000000780 39 1 0.000000730 -0.000001780 -0.000002369 40 1 0.000001019 -0.000002658 0.000001542 41 1 -0.000001392 -0.000002637 0.000001491 42 1 0.000000092 0.000001348 -0.000001219 43 1 -0.000000893 0.000002091 0.000002597 44 1 0.000002932 -0.000006872 0.000005876 45 1 -0.000003179 0.000002845 -0.000004913 46 1 -0.000000225 0.000000753 0.000000182 47 1 0.000001966 0.000004677 -0.000000907 48 1 -0.000001385 -0.000001213 0.000001266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030018 RMS 0.000008538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000031091 RMS 0.000005647 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 DE= 1.81D-08 DEPred=-2.27D-10 R=-7.95D+01 Trust test=-7.95D+01 RLast= 9.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00009 0.00205 0.00363 0.00399 0.00719 Eigenvalues --- 0.00857 0.00900 0.01281 0.01359 0.01460 Eigenvalues --- 0.01532 0.01645 0.01821 0.01889 0.01935 Eigenvalues --- 0.02025 0.02071 0.02126 0.02145 0.02153 Eigenvalues --- 0.02171 0.02209 0.02224 0.02245 0.02271 Eigenvalues --- 0.02303 0.02381 0.02452 0.02494 0.02701 Eigenvalues --- 0.02804 0.03308 0.03411 0.03825 0.04463 Eigenvalues --- 0.04622 0.04914 0.05054 0.05417 0.05517 Eigenvalues --- 0.05625 0.05779 0.05920 0.06584 0.07334 Eigenvalues --- 0.07913 0.08272 0.08722 0.09291 0.11783 Eigenvalues --- 0.12916 0.13637 0.13852 0.14595 0.14719 Eigenvalues --- 0.15084 0.15495 0.15562 0.15766 0.15866 Eigenvalues --- 0.15910 0.15963 0.16142 0.16771 0.17084 Eigenvalues --- 0.17434 0.17965 0.18786 0.19397 0.20645 Eigenvalues --- 0.20781 0.21615 0.22105 0.22191 0.22363 Eigenvalues --- 0.22603 0.22928 0.23263 0.23742 0.24128 Eigenvalues --- 0.24345 0.24848 0.25184 0.26705 0.27724 Eigenvalues --- 0.28029 0.28413 0.30228 0.30426 0.31737 Eigenvalues --- 0.32485 0.32695 0.33016 0.33542 0.34042 Eigenvalues --- 0.34434 0.34461 0.34570 0.34651 0.35150 Eigenvalues --- 0.35248 0.35334 0.35471 0.35523 0.35549 Eigenvalues --- 0.35627 0.35739 0.35930 0.36418 0.36615 Eigenvalues --- 0.36887 0.37507 0.38260 0.39796 0.40892 Eigenvalues --- 0.41814 0.42487 0.43396 0.43740 0.43879 Eigenvalues --- 0.45262 0.45842 0.46350 0.47017 0.47781 Eigenvalues --- 0.48685 0.48917 0.49602 0.50141 0.50516 Eigenvalues --- 0.51846 0.52290 0.54839 0.55312 0.60103 Eigenvalues --- 0.63118 0.66828 1.27729 Eigenvalue 1 is 9.48D-05 Eigenvector: D16 D15 D19 D14 D18 1 0.38611 0.37975 0.33528 0.33312 0.32891 D17 D68 D64 D66 D22 1 0.28229 -0.14092 -0.13774 -0.13422 -0.11774 En-DIIS/RFO-DIIS IScMMF= 0 using points: 115 114 113 112 111 RFO step: Lambda=-1.40309110D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00397 0.15750 0.00419 0.82156 0.01279 Iteration 1 RMS(Cart)= 0.00022947 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27541 0.00000 0.00001 0.00000 0.00001 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55989 0.00000 -0.00001 0.00000 -0.00001 2.55988 R4 2.54140 0.00001 0.00002 0.00000 0.00002 2.54143 R5 2.65398 0.00002 0.00005 0.00000 0.00005 2.65403 R6 1.84103 0.00003 0.00005 0.00000 0.00005 1.84108 R7 2.55557 0.00001 0.00001 0.00000 0.00001 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73566 0.00000 -0.00001 0.00000 -0.00001 2.73565 R10 2.49453 0.00001 0.00001 0.00000 0.00001 2.49454 R11 2.56899 -0.00001 -0.00002 0.00000 -0.00002 2.56897 R12 2.49722 0.00003 0.00004 0.00000 0.00005 2.49727 R13 2.46222 -0.00001 -0.00001 0.00000 -0.00001 2.46221 R14 2.60714 0.00000 0.00001 0.00000 0.00001 2.60715 R15 2.19180 0.00001 0.00001 0.00000 0.00001 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00001 0.00000 0.00001 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06052 -0.00001 -0.00002 0.00000 -0.00002 2.06050 R20 2.06041 -0.00001 -0.00001 0.00000 -0.00001 2.06040 R21 2.95523 0.00001 0.00000 0.00000 0.00000 2.95523 R22 2.88409 0.00001 0.00004 0.00000 0.00004 2.88413 R23 2.90166 0.00002 0.00005 0.00000 0.00005 2.90171 R24 2.84682 -0.00001 0.00001 0.00000 0.00001 2.84683 R25 2.06382 -0.00001 -0.00002 0.00000 -0.00002 2.06380 R26 2.06363 0.00000 0.00001 0.00000 0.00001 2.06364 R27 2.06426 -0.00001 -0.00002 0.00000 -0.00002 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71261 -0.00001 -0.00002 0.00000 -0.00002 2.71260 R33 2.64606 0.00001 0.00001 0.00000 0.00001 2.64608 R34 2.64532 0.00001 0.00002 0.00000 0.00002 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04923 0.00000 -0.00001 0.00000 -0.00001 2.04922 R37 2.64499 0.00001 0.00003 0.00000 0.00003 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64397 0.00001 0.00002 0.00000 0.00002 2.64399 R40 2.61940 0.00000 -0.00001 0.00000 -0.00001 2.61939 R41 2.04842 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 -0.00001 0.00000 -0.00001 2.04765 R43 2.63381 0.00000 -0.00001 0.00000 -0.00001 2.63380 R44 2.63593 0.00001 0.00002 0.00000 0.00002 2.63594 R45 2.61785 0.00000 0.00001 0.00000 0.00001 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04687 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56335 -0.00001 -0.00003 0.00000 -0.00003 1.56332 A2 1.86065 0.00001 0.00002 0.00000 0.00002 1.86067 A3 1.91283 -0.00002 -0.00004 0.00000 -0.00004 1.91279 A4 2.11290 0.00001 0.00004 0.00000 0.00004 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78832 0.00002 0.00005 0.00000 0.00005 1.78836 A7 1.78570 0.00001 0.00001 0.00000 0.00001 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00898 -0.00001 -0.00003 0.00000 -0.00003 2.00895 A10 2.12277 0.00001 -0.00001 0.00000 0.00000 2.12276 A11 2.15142 0.00001 0.00004 0.00000 0.00004 2.15145 A12 1.92893 0.00000 0.00001 0.00000 0.00001 1.92894 A13 2.14435 0.00000 0.00002 0.00000 0.00002 2.14437 A14 2.20987 0.00000 -0.00002 0.00000 -0.00002 2.20985 A15 1.95446 0.00000 0.00003 0.00000 0.00003 1.95450 A16 1.90066 0.00000 0.00002 0.00000 0.00002 1.90068 A17 1.86022 0.00000 0.00002 0.00000 0.00003 1.86025 A18 1.93133 0.00000 -0.00001 0.00000 -0.00001 1.93132 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89717 0.00000 -0.00006 0.00000 -0.00006 1.89710 A21 1.91361 -0.00001 -0.00005 0.00000 -0.00005 1.91356 A22 1.92937 0.00001 0.00007 0.00000 0.00007 1.92945 A23 1.86962 0.00000 0.00001 0.00000 0.00000 1.86962 A24 1.91503 0.00000 -0.00001 0.00000 -0.00001 1.91502 A25 1.90811 0.00000 -0.00003 0.00000 -0.00003 1.90809 A26 1.92753 0.00000 0.00001 0.00000 0.00000 1.92753 A27 1.94404 0.00001 0.00007 0.00000 0.00007 1.94411 A28 1.92668 -0.00001 -0.00005 0.00000 -0.00005 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91481 0.00000 0.00003 0.00000 0.00003 1.91484 A31 1.90222 0.00000 0.00001 0.00000 0.00001 1.90223 A32 1.89001 0.00000 -0.00007 0.00000 -0.00007 1.88994 A33 1.92286 0.00000 -0.00002 0.00000 -0.00002 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92876 0.00000 0.00001 0.00000 0.00001 1.92877 A36 1.89866 0.00000 0.00001 0.00000 0.00001 1.89867 A37 1.89667 0.00000 -0.00001 0.00000 -0.00001 1.89666 A38 1.89083 0.00000 0.00001 0.00000 0.00001 1.89083 A39 1.98475 0.00001 0.00002 0.00000 0.00002 1.98477 A40 2.14635 0.00000 0.00001 0.00000 0.00001 2.14636 A41 2.15200 -0.00001 -0.00003 0.00000 -0.00003 2.15197 A42 1.92591 0.00001 0.00004 0.00000 0.00004 1.92595 A43 2.10978 -0.00001 -0.00003 0.00000 -0.00003 2.10975 A44 2.24728 0.00000 -0.00001 0.00000 -0.00001 2.24727 A45 1.99297 -0.00001 -0.00003 0.00000 -0.00003 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00001 2.08175 A47 2.20842 0.00001 0.00002 0.00000 0.00002 2.20844 A48 2.11337 0.00000 -0.00001 0.00000 -0.00001 2.11337 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10026 0.00000 0.00002 0.00000 0.00002 2.10028 A53 2.07648 0.00000 -0.00002 0.00000 -0.00002 2.07645 A54 2.08795 0.00000 -0.00001 0.00000 -0.00001 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09596 0.00000 0.00001 0.00000 0.00001 2.09597 A57 2.09185 0.00000 0.00000 0.00000 -0.00001 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09845 0.00000 0.00001 0.00000 0.00001 2.09846 A60 2.08790 0.00000 -0.00001 0.00000 -0.00001 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00001 0.00000 0.00001 2.09958 A63 2.10632 0.00000 0.00001 0.00000 0.00001 2.10633 A64 2.08524 0.00000 0.00002 0.00000 0.00002 2.08525 A65 2.09161 0.00000 -0.00003 0.00000 -0.00003 2.09159 A66 2.09925 -0.00001 -0.00002 0.00000 -0.00001 2.09923 A67 2.13975 0.00001 0.00001 0.00000 0.00001 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 -0.00001 0.00000 -0.00001 2.09304 A70 2.08884 0.00000 -0.00001 0.00000 -0.00001 2.08883 A71 2.10129 0.00000 0.00002 0.00000 0.00002 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07604 0.00000 -0.00001 0.00000 -0.00001 2.07603 A74 2.13823 0.00000 0.00001 0.00000 0.00001 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10254 0.00000 -0.00001 0.00000 -0.00001 2.10253 A77 2.11863 0.00000 0.00001 0.00000 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0.00000 -0.00006 -3.13631 D30 0.95237 0.00000 0.00007 0.00002 0.00009 0.95246 D31 3.07447 0.00000 0.00013 0.00001 0.00014 3.07461 D32 -1.09239 0.00000 0.00011 0.00002 0.00013 -1.09227 D33 3.07647 0.00000 0.00011 0.00001 0.00013 3.07660 D34 -1.08462 0.00000 0.00017 0.00001 0.00018 -1.08444 D35 1.03170 0.00000 0.00015 0.00001 0.00016 1.03187 D36 -1.11147 0.00000 0.00002 0.00001 0.00004 -1.11143 D37 1.01063 0.00000 0.00008 0.00001 0.00009 1.01072 D38 3.12695 0.00000 0.00006 0.00001 0.00008 3.12703 D39 -1.04212 0.00000 -0.00010 0.00000 -0.00009 -1.04222 D40 1.08961 0.00000 -0.00005 0.00000 -0.00004 1.08957 D41 -3.13034 -0.00001 -0.00015 0.00000 -0.00015 -3.13049 D42 3.12845 0.00000 -0.00008 0.00000 -0.00008 3.12837 D43 -1.02300 0.00000 -0.00003 0.00000 -0.00002 -1.02303 D44 1.04023 0.00000 -0.00014 0.00000 -0.00014 1.04009 D45 1.02385 0.00000 -0.00004 0.00000 -0.00004 1.02381 D46 -3.12760 0.00001 0.00001 0.00000 0.00001 -3.12759 D47 -1.06437 0.00000 -0.00010 0.00000 -0.00010 -1.06447 D48 -0.02893 0.00001 0.00009 0.00000 0.00009 -0.02884 D49 -3.13864 0.00001 0.00012 0.00000 0.00012 -3.13852 D50 2.04339 0.00000 0.00002 0.00000 0.00002 2.04341 D51 -1.06632 0.00000 0.00005 0.00000 0.00005 -1.06627 D52 -2.13107 0.00000 0.00000 0.00000 0.00000 -2.13107 D53 1.04241 0.00000 0.00002 0.00000 0.00003 1.04244 D54 1.00700 0.00000 0.00000 0.00001 0.00001 1.00701 D55 3.10348 0.00000 0.00000 0.00001 0.00001 3.10349 D56 -1.08919 0.00000 0.00002 0.00001 0.00003 -1.08917 D57 -1.13158 0.00000 0.00000 0.00001 0.00001 -1.13158 D58 0.96490 0.00000 0.00000 0.00001 0.00001 0.96490 D59 3.05541 0.00000 0.00001 0.00001 0.00002 3.05543 D60 3.08491 0.00000 0.00006 0.00001 0.00007 3.08498 D61 -1.10180 0.00000 0.00006 0.00001 0.00007 -1.10173 D62 0.98872 0.00000 0.00007 0.00001 0.00008 0.98880 D63 2.36954 0.00000 0.00015 -0.00002 0.00013 2.36968 D64 -0.78745 -0.00001 -0.00002 -0.00002 -0.00004 -0.78749 D65 -1.76479 0.00001 0.00023 -0.00002 0.00021 -1.76458 D66 1.36140 0.00000 0.00006 -0.00002 0.00004 1.36144 D67 0.30945 0.00000 0.00022 -0.00002 0.00020 0.30965 D68 -2.84755 0.00000 0.00005 -0.00002 0.00003 -2.84752 D69 -0.01472 0.00000 0.00006 0.00000 0.00006 -0.01466 D70 3.13755 0.00000 0.00010 0.00000 0.00010 3.13764 D71 3.10447 0.00000 -0.00003 0.00000 -0.00003 3.10443 D72 -0.02646 0.00000 0.00000 0.00000 0.00001 -0.02645 D73 2.83179 0.00000 0.00018 -0.00001 0.00017 2.83195 D74 -0.30758 0.00000 0.00016 -0.00001 0.00015 -0.30743 D75 -0.32097 0.00000 0.00014 -0.00001 0.00013 -0.32084 D76 2.82285 0.00000 0.00012 -0.00001 0.00011 2.82296 D77 3.13259 0.00000 -0.00002 0.00000 -0.00002 3.13257 D78 -0.02756 0.00000 -0.00002 0.00000 -0.00002 -0.02757 D79 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01122 D80 3.11182 0.00000 0.00000 0.00000 0.00000 3.11182 D81 -3.13623 0.00000 0.00002 0.00000 0.00002 -3.13621 D82 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D83 0.00754 0.00000 0.00001 0.00000 0.00001 0.00755 D84 -3.14053 0.00000 -0.00002 0.00000 -0.00001 -3.14054 D85 0.00728 0.00000 -0.00001 0.00000 -0.00001 0.00728 D86 3.13921 0.00000 0.00000 0.00000 -0.00001 3.13920 D87 -3.11600 0.00000 -0.00001 0.00000 -0.00001 -3.11601 D88 0.01592 0.00000 -0.00001 0.00000 -0.00001 0.01591 D89 3.13793 0.00000 0.00006 0.00000 0.00005 3.13799 D90 0.00040 0.00000 0.00001 0.00000 0.00001 0.00041 D91 0.00599 0.00000 0.00006 0.00000 0.00005 0.00605 D92 -3.13154 0.00000 0.00001 0.00000 0.00001 -3.13153 D93 -3.14155 0.00000 -0.00005 0.00000 -0.00005 3.14159 D94 0.00321 0.00000 -0.00006 0.00000 -0.00006 0.00315 D95 -0.00402 0.00000 -0.00001 0.00000 -0.00001 -0.00402 D96 3.14074 0.00000 -0.00001 0.00000 -0.00001 3.14073 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13510 0.00000 0.00002 0.00000 0.00002 -3.13509 D99 3.13841 0.00000 0.00000 0.00000 0.00001 3.13841 D100 0.00332 0.00000 0.00003 0.00000 0.00002 0.00334 D101 -3.10965 0.00000 0.00001 0.00000 0.00002 -3.10964 D102 0.02715 0.00000 0.00003 0.00000 0.00003 0.02718 D103 0.00176 0.00000 -0.00001 0.00000 -0.00001 0.00175 D104 3.13856 0.00000 0.00001 0.00000 0.00001 3.13857 D105 -0.02210 0.00000 -0.00007 0.00000 -0.00007 -0.02217 D106 3.10869 0.00000 0.00001 0.00000 0.00001 3.10870 D107 -3.13275 0.00000 -0.00005 0.00000 -0.00005 -3.13280 D108 -0.00197 0.00000 0.00003 0.00000 0.00003 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00040 0.00000 -0.00002 0.00000 -0.00002 -0.00042 D111 0.00241 0.00000 -0.00001 0.00000 -0.00001 0.00240 D112 -3.13717 0.00000 -0.00004 0.00000 -0.00004 -3.13721 D113 -3.14044 0.00000 0.00001 0.00000 0.00001 -3.14043 D114 0.00063 0.00000 -0.00001 0.00000 -0.00001 0.00061 D115 -0.00086 0.00000 0.00003 0.00000 0.00003 -0.00083 D116 3.14020 0.00000 0.00001 0.00000 0.00001 3.14021 D117 0.00069 0.00000 -0.00001 0.00000 0.00000 0.00069 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14037 0.00000 0.00001 0.00000 0.00002 -3.14035 D120 0.00011 0.00000 0.00001 0.00000 0.00001 0.00013 D121 3.13172 0.00000 0.00005 0.00000 0.00005 3.13177 D122 0.00074 0.00000 -0.00003 0.00000 -0.00003 0.00072 D123 -0.00878 0.00000 0.00005 0.00000 0.00005 -0.00873 D124 -3.13976 0.00000 -0.00002 0.00000 -0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001346 0.000006 NO RMS Displacement 0.000229 0.000004 NO Predicted change in Energy=-1.835980D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927609 6.677153 2 9 0 -2.007178 10.812290 2.835674 3 9 0 2.411856 9.469685 -0.000258 4 8 0 1.072981 8.393447 4.471024 5 7 0 1.117292 11.169560 5.084520 6 7 0 2.151601 10.906396 5.915068 7 7 0 2.699965 12.550473 4.462609 8 7 0 -0.511360 7.358188 6.486194 9 7 0 3.789783 4.282028 11.978697 10 6 0 3.071518 11.759022 5.503585 11 6 0 1.464401 12.145038 4.227314 12 6 0 -0.104901 10.396107 5.145254 13 6 0 -0.064508 9.169012 4.193341 14 6 0 -1.365192 8.319386 4.372093 15 6 0 -1.373704 7.104177 3.433474 16 6 0 -1.499353 7.859258 5.800294 17 6 0 -2.209258 7.235631 8.040478 18 6 0 -0.890929 7.007115 7.765296 19 6 0 2.997866 4.744374 11.268510 20 6 0 0.109709 6.429036 8.681389 21 6 0 -0.108373 6.398552 10.064211 22 6 0 0.832845 5.843737 10.916372 23 6 0 2.017537 5.316287 10.389665 24 6 0 2.251308 5.349013 9.010582 25 6 0 1.300631 5.902656 8.167358 26 6 0 0.062359 9.652421 2.751274 27 6 0 1.187879 9.325571 1.997017 28 6 0 1.313108 9.799844 0.701461 29 6 0 0.352737 10.600418 0.105762 30 6 0 -0.775798 10.932658 0.846857 31 6 0 -0.899414 10.457767 2.141271 32 1 0 4.042504 11.816302 5.974868 33 1 0 0.795142 12.524399 3.468624 34 1 0 0.904890 7.946720 5.320350 35 1 0 -2.219821 8.956946 4.135781 36 1 0 -2.757770 7.021997 8.945693 37 1 0 -1.011549 6.825698 10.485805 38 1 0 0.658267 5.825609 11.985929 39 1 0 3.170039 4.940521 8.605509 40 1 0 1.475460 5.924318 7.098206 41 1 0 1.961237 8.705593 2.430004 42 1 0 0.485215 10.953998 -0.909457 43 1 0 -1.559165 11.555917 0.432595 44 1 0 -0.946179 11.045183 4.900592 45 1 0 -0.210387 10.061381 6.177543 46 1 0 -0.494479 6.482331 3.614590 47 1 0 -2.270267 6.502754 3.599888 48 1 0 -1.365005 7.426585 2.389899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904080 0.000000 3 F 8.727958 5.419683 0.000000 4 O 4.649240 4.244119 4.789910 0.000000 5 N 5.471786 3.866168 5.515473 2.843439 0.000000 6 N 5.993320 5.175613 6.092861 3.092507 1.352354 7 N 7.660538 5.274977 5.430603 4.464080 2.190559 8 N 2.553188 5.243529 7.421434 2.764563 4.375358 9 N 9.348876 12.642941 13.126532 8.980531 10.104949 10 C 7.268714 5.814396 5.997375 4.048139 2.083766 11 C 6.607268 3.970483 5.091910 3.779820 1.344189 12 C 4.096432 3.020931 5.802467 2.419223 1.447644 13 C 4.035580 2.884023 4.879453 1.404453 2.488583 14 C 2.848901 2.997882 5.891242 2.441303 3.846267 15 C 3.717701 3.809036 5.631750 2.953810 5.045627 16 C 1.733277 4.215122 7.178958 2.944354 4.279867 17 C 1.718019 6.318489 9.539346 4.985442 5.939648 18 C 2.539619 6.326653 8.790704 4.078123 5.342795 19 C 8.191635 11.531816 12.233442 7.951524 9.113798 20 C 3.986088 7.607004 9.482427 4.744889 6.035334 21 C 4.704328 8.679763 10.820210 6.054663 7.004434 22 C 6.078640 9.902016 11.610925 6.935503 7.902898 23 C 6.760641 10.171881 11.196281 6.737315 7.950837 24 C 6.292521 9.279633 9.909640 5.591478 7.111872 25 C 4.975500 7.966992 8.981563 4.463043 6.105554 26 C 5.265181 2.373900 3.622769 2.358795 2.976345 27 C 6.429379 3.622440 2.346912 2.646274 3.596937 28 C 7.599730 4.074826 1.344865 4.030536 4.596267 29 C 7.843494 3.614762 2.351546 4.944187 5.069171 30 C 6.923744 2.342259 3.608190 4.795849 4.647333 31 C 5.599877 1.354630 4.065336 3.685038 3.638195 32 H 8.069208 6.889211 6.623275 4.774469 3.125358 33 H 6.765680 3.344389 4.896753 4.259902 2.133187 34 H 4.127236 4.781762 5.735786 0.974255 3.238430 35 H 2.848817 2.275478 6.230743 3.357449 4.114862 36 H 2.453915 7.229249 10.618204 6.047991 6.864914 37 H 4.432360 8.683818 11.343187 6.555967 7.250861 38 H 6.777356 10.756335 12.650022 7.952331 8.740593 39 H 7.114993 9.724826 9.754353 5.780512 7.443928 40 H 4.914951 7.361401 7.989660 3.627764 5.629901 41 H 6.571685 4.511215 2.587097 2.247709 3.718848 42 H 8.877668 4.500901 2.596493 5.987609 6.031065 43 H 7.363065 2.555090 4.506521 5.765268 5.380808 44 H 4.130922 2.333205 6.146294 3.360542 2.075383 45 H 3.541892 3.867869 6.737321 2.709473 2.045847 46 H 4.208354 4.652259 5.517082 2.615870 5.169973 47 H 3.467271 4.384671 6.609539 3.938389 5.954726 48 H 4.613201 3.474781 4.914447 3.348086 5.237618 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472955 6.431744 0.000000 9 N 9.128718 11.227042 7.624315 0.000000 10 C 1.320052 1.359440 5.759329 9.917078 0.000000 11 C 2.203405 1.321499 5.649788 11.283540 2.088229 12 C 2.438198 3.602023 3.345486 9.962252 3.474993 13 C 3.300604 4.375968 2.955661 9.967444 4.273120 14 C 4.630468 5.868202 2.474340 10.036656 5.726759 15 C 5.748300 6.878665 3.182336 10.375306 6.761134 16 C 4.756857 6.436705 1.302943 8.885055 6.015734 17 C 6.083500 8.071503 2.305141 7.760273 7.401586 18 C 5.280599 7.384516 1.379647 6.862064 6.587636 19 C 8.206462 10.360705 6.482070 1.159855 9.079927 20 C 5.645229 7.872707 2.463317 5.387470 6.876009 21 C 6.530201 8.781277 3.726325 4.831207 7.723060 22 C 7.237588 9.493024 4.871029 3.508697 8.324693 23 C 7.161656 9.377055 5.079543 2.595298 8.154354 24 C 6.362127 8.529149 4.247547 3.509284 7.352550 25 C 5.552871 7.738008 2.868483 4.832041 6.672987 26 C 3.993367 4.276019 4.420666 11.308411 4.589992 27 C 4.333462 4.331921 5.187554 11.482211 4.665383 28 C 5.395297 4.861642 6.538617 12.796729 5.476384 29 C 6.089136 5.319239 7.208928 13.881713 6.153912 30 C 5.852958 5.269907 6.681983 13.747483 6.096707 31 C 4.873552 4.766923 5.351293 12.526104 5.363461 32 H 2.099290 2.151360 6.393271 9.637174 1.080835 33 H 3.231563 2.148728 6.123921 12.219897 3.147817 34 H 3.266139 5.015232 1.926481 8.129340 4.388793 35 H 5.106423 6.101192 3.316521 10.930761 6.141725 36 H 6.955226 8.969334 3.347912 7.718613 8.262452 37 H 6.895597 9.100950 4.065787 5.634872 8.113670 38 H 8.056041 10.295274 5.827856 3.491288 9.113175 39 H 6.623244 8.677325 4.887669 3.492291 7.491569 40 H 5.165084 7.235449 2.525469 5.645565 6.255717 41 H 4.126190 4.411383 4.937805 10.681248 4.472477 42 H 7.025187 6.026022 8.283639 14.884216 6.961619 43 H 6.652005 5.947297 7.440759 14.657189 6.870183 44 H 3.262617 3.968891 4.036971 10.875163 4.124931 45 H 2.522287 4.196037 2.737353 9.113489 3.755942 46 H 5.645024 6.909845 3.002253 9.651659 6.642899 47 H 6.656203 7.875430 3.486586 10.576402 7.732211 48 H 6.074736 6.861074 4.184856 11.331598 6.938861 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345960 1.553555 0.000000 14 C 4.760585 2.549290 1.563840 0.000000 15 C 5.839118 3.921333 2.560261 1.535517 0.000000 16 C 5.442978 2.968025 2.521216 1.506478 2.487523 17 C 7.220683 4.774855 4.810236 3.917144 4.684006 18 C 6.668069 4.355195 4.256246 3.668897 4.359722 19 C 10.329559 8.891766 8.888957 8.909409 9.277235 20 C 7.372018 5.318642 5.261215 4.931409 5.495174 21 C 8.340568 6.338500 6.491878 6.137541 6.787167 22 C 9.211338 7.410077 7.553928 7.334017 7.902615 23 C 9.214791 7.603496 7.587676 7.528123 7.942648 24 C 8.347744 6.779796 6.569718 6.589217 6.879349 25 C 7.383638 5.594616 5.322170 5.229842 5.568248 26 C 3.218316 2.512406 1.526217 2.538097 3.003534 27 C 3.605563 3.567734 2.533145 3.629265 3.682350 28 C 4.237270 4.702507 3.806442 4.778973 4.685026 29 C 4.539696 5.064352 4.351014 5.133806 5.126204 30 C 4.232711 4.383402 3.849070 4.427625 4.658900 31 C 3.575763 3.107888 2.562997 3.125090 3.625094 32 H 3.131873 4.461635 5.200917 6.636301 7.615650 33 H 1.080477 2.854959 3.538762 4.813048 5.838145 34 H 4.374203 2.655152 1.924546 2.488241 3.076064 35 H 4.872967 2.750110 2.166486 1.092115 2.154508 36 H 8.144654 5.732858 5.869257 4.953818 5.683921 37 H 8.578719 6.487782 6.781085 6.303463 7.067113 38 H 10.038981 8.262366 8.510297 8.263402 8.883025 39 H 8.601329 7.243066 6.914452 7.064479 7.216436 40 H 6.851241 5.129177 4.619283 4.608400 4.789578 41 H 3.912410 3.807801 2.725391 3.871175 3.833186 42 H 5.363189 6.108929 5.433868 6.185463 6.094074 43 H 4.887628 5.066478 4.698354 5.102196 5.371932 44 H 2.733841 1.090371 2.190335 2.807998 4.226907 45 H 3.309069 1.090316 2.180519 2.761843 4.198605 46 H 6.023196 4.220467 2.781740 2.169498 1.092031 47 H 6.795349 4.715417 3.510910 2.171546 1.092350 48 H 5.800468 4.242393 2.824845 2.173979 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431316 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734912 6.613675 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716935 3.034784 2.503548 3.719592 1.400245 22 C 5.972916 4.411635 3.775464 2.453552 2.420878 23 C 6.316450 5.202726 4.266777 1.435444 2.792172 24 C 5.538478 4.939340 3.764797 2.453808 2.421005 25 C 4.155863 3.756627 2.486850 3.720130 1.399857 26 C 3.866639 6.243139 5.748636 10.259115 6.749720 27 C 4.882233 7.240981 6.555129 10.498762 7.364319 28 C 6.137907 8.534835 7.909164 11.834640 8.745843 29 C 6.585734 8.991403 8.551432 12.880097 9.539438 30 C 5.874169 8.214073 7.955372 12.694340 9.080012 31 C 4.527762 6.848247 6.598237 11.451556 7.747396 32 H 6.811818 8.020836 7.118474 8.895284 7.198248 33 H 5.697800 7.609161 7.193375 11.234723 8.049608 34 H 2.453239 4.195552 3.175781 7.072212 3.772567 35 H 2.120046 4.267281 4.329107 9.790089 5.699087 36 H 3.489721 1.079778 2.208767 6.611383 2.940050 37 H 4.822885 2.753575 2.729218 4.584752 2.161129 38 H 6.859529 5.077149 4.648624 2.675348 3.403678 39 H 6.179926 5.875681 4.633383 2.675760 3.403976 40 H 3.778635 4.023004 2.686495 4.593628 2.150926 41 H 4.904164 7.143615 6.283711 9.740895 6.905844 42 H 7.650927 10.059213 9.629278 13.898767 10.611343 43 H 6.517749 8.773105 8.654862 13.586048 9.854575 44 H 3.356423 5.095775 4.951320 9.788057 6.059549 45 H 2.579360 3.930760 3.508937 8.030031 4.423306 46 H 2.771823 4.805872 4.202491 8.590661 5.102973 47 H 2.697443 4.501074 4.416738 9.468521 5.611717 48 H 3.440356 5.716490 5.412540 10.249811 6.538557 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789223 2.426690 1.399139 0.000000 25 C 2.414385 2.789153 2.407577 1.386122 0.000000 26 C 8.005989 9.042596 8.998322 7.905046 6.702837 27 C 8.679131 9.581446 9.338053 8.132280 7.057065 28 C 10.062330 10.964754 10.698589 9.472677 8.421868 29 C 10.818457 11.820567 11.681278 10.510835 9.378529 30 C 10.293842 11.396490 11.419787 10.343446 9.121525 31 C 8.937334 10.064412 10.147878 9.122163 7.867844 32 H 7.956414 8.389989 8.114254 7.365445 6.877215 33 H 9.046773 10.005079 10.067369 9.182585 8.135177 34 H 5.091929 5.978561 5.818515 4.709431 3.527076 35 H 6.793369 8.061467 8.385742 7.534710 6.162458 36 H 2.942629 4.261970 5.272386 5.281472 4.281279 37 H 1.084400 2.133407 3.385695 3.873386 3.401967 38 H 2.146858 1.083863 2.157564 3.408462 3.872990 39 H 3.873197 3.408572 2.157005 1.083982 2.147642 40 H 3.395675 3.872704 3.390759 2.142451 1.083569 41 H 8.239347 9.026734 8.651402 7.392887 6.419508 42 H 11.896462 12.887430 12.720139 11.530053 10.419670 43 H 11.021399 12.176218 12.282875 11.252876 9.998218 44 H 6.996860 8.149207 8.469580 7.717661 6.493497 45 H 5.341620 6.429102 6.724696 6.024323 4.851550 46 H 6.461711 7.448866 7.319257 6.159585 4.928097 47 H 6.817046 7.974619 8.117514 7.145024 5.828655 48 H 7.844172 8.946322 8.938187 7.824798 6.542706 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443014 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720508 2.394061 1.384308 32 H 5.560171 5.493262 6.270928 7.038407 7.091782 33 H 3.049561 3.542933 3.917739 3.899522 3.446035 34 H 3.196783 3.609134 4.993480 5.876982 5.634951 35 H 2.758422 4.040126 4.998662 5.055701 4.099471 36 H 7.296786 8.316171 9.604990 10.031188 9.209377 37 H 8.304614 9.118463 10.487276 11.129020 10.480078 38 H 10.013913 10.597574 11.981760 12.807440 12.337642 39 H 8.132143 8.174949 9.462304 10.593269 10.567499 40 H 5.898426 6.137862 7.480937 8.486501 8.320517 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908179 3.404865 2.147681 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752545 3.992746 4.928281 4.987524 4.058874 45 H 3.461352 4.469157 5.690071 6.121617 5.430933 46 H 3.332394 3.678435 4.770700 5.476157 5.248323 47 H 4.010198 4.743022 5.666768 5.989985 5.425557 48 H 2.668765 3.205888 3.956700 4.270965 3.875654 31 32 33 34 35 31 C 0.000000 32 H 6.400362 0.000000 33 H 2.984016 4.162694 0.000000 34 H 4.434795 5.024608 4.939238 0.000000 35 H 2.823829 7.125650 4.718244 3.491071 0.000000 36 H 7.845901 8.834868 8.538026 5.235772 5.212357 37 H 9.101415 8.414163 9.218468 5.622398 6.806243 38 H 10.990930 9.136428 10.836835 6.999277 8.928241 39 H 9.422676 7.413356 9.462712 4.996039 8.072220 40 H 7.124843 6.524346 7.562921 2.752532 5.623868 41 H 3.367017 5.155022 4.125747 3.169520 4.522621 42 H 3.386795 7.796911 4.661525 6.930392 6.062991 43 H 2.135598 7.884370 3.962095 6.556525 4.572166 44 H 2.821542 5.160975 2.696445 3.633610 2.562778 45 H 4.113803 4.605204 3.796813 2.539767 3.070244 46 H 4.258959 7.389613 6.179888 2.648072 3.061399 47 H 4.432711 8.586350 6.758267 3.889299 2.512525 48 H 3.076794 7.833440 5.640709 3.743060 2.474029 36 37 38 39 40 36 H 0.000000 37 H 2.336614 0.000000 38 H 4.726910 2.457404 0.000000 39 H 6.291835 4.957327 4.303443 0.000000 40 H 4.747456 4.298084 4.956549 2.472128 0.000000 41 H 8.219351 8.790188 10.065174 7.333065 5.455601 42 H 11.095114 12.212091 13.878807 11.571723 9.507941 43 H 9.719358 11.123933 13.085601 11.529326 9.238735 44 H 5.985877 7.000209 8.945400 8.242364 6.075944 45 H 4.836287 5.447259 7.241110 6.598902 4.561249 46 H 5.816733 6.899193 8.475814 6.380842 4.040745 47 H 5.393042 7.007461 8.908452 7.556040 5.157837 48 H 6.714307 8.125865 9.936827 8.085848 5.700280 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475551 5.984470 4.538679 0.000000 45 H 4.538520 7.176782 6.087468 1.771965 0.000000 46 H 3.518051 6.436039 6.082756 4.762085 4.411240 47 H 4.911899 6.909446 6.005986 4.907005 4.852962 48 H 3.563896 5.172205 4.573852 4.424166 4.756211 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319166 0.0729738 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4782555942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4357994799 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000197 0.000003 0.000001 Rot= 1.000000 0.000000 -0.000002 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3662 3474. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 4.19D-15 for 3634 726. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.95D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000618 0.000001911 0.000001534 2 9 0.000000166 0.000001988 0.000001451 3 9 -0.000001761 -0.000000441 -0.000000544 4 8 -0.000000697 0.000000322 -0.000000904 5 7 0.000001196 -0.000001012 0.000000444 6 7 0.000001889 -0.000001985 -0.000000765 7 7 0.000002235 -0.000002013 -0.000000858 8 7 -0.000000017 0.000000197 0.000000070 9 7 -0.000000044 -0.000003230 -0.000001831 10 6 0.000001527 -0.000000772 -0.000000122 11 6 0.000002006 0.000000085 -0.000000070 12 6 0.000001454 0.000000798 0.000000421 13 6 0.000000387 -0.000000050 0.000000530 14 6 -0.000000277 0.000001274 0.000000461 15 6 -0.000001692 0.000001226 0.000000537 16 6 -0.000000821 0.000000785 0.000000398 17 6 0.000000179 0.000001127 0.000001027 18 6 -0.000000267 0.000000582 0.000000470 19 6 -0.000000155 -0.000002354 -0.000001863 20 6 -0.000000002 -0.000000337 -0.000000265 21 6 0.000000505 -0.000000386 -0.000000300 22 6 0.000000508 -0.000001053 -0.000000533 23 6 -0.000000009 -0.000001798 -0.000000881 24 6 -0.000000682 -0.000001709 -0.000001344 25 6 -0.000000758 -0.000000826 -0.000000593 26 6 -0.000000382 0.000000711 0.000000223 27 6 -0.000000926 0.000000076 -0.000000216 28 6 -0.000000864 -0.000000006 -0.000000605 29 6 -0.000000927 0.000000736 0.000000593 30 6 -0.000000216 0.000001361 0.000000571 31 6 0.000000198 0.000000970 0.000000591 32 1 0.000002152 -0.000002542 -0.000001007 33 1 0.000001689 -0.000000045 0.000000348 34 1 -0.000000751 -0.000000551 -0.000000021 35 1 -0.000000095 0.000001871 0.000000951 36 1 0.000000305 0.000001434 0.000001025 37 1 0.000000907 0.000000161 0.000000263 38 1 0.000000941 -0.000001120 -0.000000597 39 1 -0.000001075 -0.000002220 -0.000001580 40 1 -0.000001031 -0.000001012 -0.000000904 41 1 -0.000001078 -0.000000597 -0.000000572 42 1 -0.000000923 0.000000789 0.000000283 43 1 -0.000000061 0.000001899 0.000001207 44 1 0.000001273 0.000000928 0.000000964 45 1 0.000001291 0.000000253 0.000000454 46 1 -0.000002012 0.000000921 0.000000105 47 1 -0.000002014 0.000001964 0.000000828 48 1 -0.000001889 0.000001692 0.000000624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003230 RMS 0.000001106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000761 RMS 0.000000149 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 DE= -1.81D-08 DEPred=-1.84D-08 R= 9.84D-01 Trust test= 9.84D-01 RLast= 8.75D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00038 0.00163 0.00215 0.00323 0.00412 Eigenvalues --- 0.00669 0.00826 0.00934 0.01162 0.01282 Eigenvalues --- 0.01502 0.01560 0.01593 0.01888 0.01919 Eigenvalues --- 0.01960 0.02042 0.02088 0.02118 0.02148 Eigenvalues --- 0.02172 0.02188 0.02215 0.02238 0.02246 Eigenvalues --- 0.02320 0.02398 0.02449 0.02522 0.02665 Eigenvalues --- 0.02788 0.03138 0.03491 0.04061 0.04325 Eigenvalues --- 0.04433 0.04749 0.04985 0.05131 0.05443 Eigenvalues --- 0.05508 0.05684 0.06579 0.06807 0.07436 Eigenvalues --- 0.08119 0.08238 0.09250 0.09354 0.10904 Eigenvalues --- 0.12641 0.12798 0.13960 0.14398 0.14955 Eigenvalues --- 0.15224 0.15340 0.15607 0.15730 0.15769 Eigenvalues --- 0.15909 0.15985 0.16196 0.16632 0.16990 Eigenvalues --- 0.17503 0.18227 0.18652 0.19331 0.20633 Eigenvalues --- 0.21193 0.21821 0.22005 0.22056 0.22531 Eigenvalues --- 0.22788 0.22946 0.23245 0.23814 0.24080 Eigenvalues --- 0.24636 0.24841 0.25356 0.26102 0.27188 Eigenvalues --- 0.27659 0.28505 0.30187 0.30795 0.31132 Eigenvalues --- 0.32040 0.32278 0.32865 0.33968 0.34263 Eigenvalues --- 0.34385 0.34566 0.34702 0.34834 0.34884 Eigenvalues --- 0.35309 0.35415 0.35515 0.35548 0.35653 Eigenvalues --- 0.35703 0.35750 0.35976 0.36180 0.36711 Eigenvalues --- 0.37257 0.38024 0.39149 0.40048 0.41228 Eigenvalues --- 0.42204 0.42256 0.44104 0.44389 0.45155 Eigenvalues --- 0.45467 0.45890 0.46542 0.47395 0.48219 Eigenvalues --- 0.48753 0.48906 0.49517 0.50502 0.51749 Eigenvalues --- 0.52452 0.54503 0.55379 0.59768 0.62515 Eigenvalues --- 0.65720 0.91511 1.28449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 116 115 114 113 112 RFO step: Lambda=-8.08242608D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.91860 0.00380 0.02087 0.00385 0.05287 Iteration 1 RMS(Cart)= 0.00004266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24658 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84107 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00001 0.00001 2.49728 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00001 0.00001 2.04181 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.535158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992879 7.927683 6.677180 2 9 0 -2.007207 10.812237 2.835666 3 9 0 2.411872 9.469754 -0.000252 4 8 0 1.072990 8.393479 4.471036 5 7 0 1.117283 11.169562 5.084507 6 7 0 2.151558 10.906424 5.915105 7 7 0 2.699992 12.550429 4.462592 8 7 0 -0.511357 7.358177 6.486194 9 7 0 3.789761 4.281951 11.978681 10 6 0 3.071497 11.759024 5.503619 11 6 0 1.464431 12.144995 4.227266 12 6 0 -0.104912 10.396114 5.145240 13 6 0 -0.064511 9.169016 4.193336 14 6 0 -1.365186 8.319376 4.372090 15 6 0 -1.373682 7.104170 3.433468 16 6 0 -1.499346 7.859256 5.800295 17 6 0 -2.209231 7.235710 8.040507 18 6 0 -0.890914 7.007150 7.765312 19 6 0 2.997846 4.744320 11.268505 20 6 0 0.109719 6.429056 8.681401 21 6 0 -0.108379 6.398531 10.064219 22 6 0 0.832829 5.843691 10.916374 23 6 0 2.017530 5.316259 10.389666 24 6 0 2.251317 5.349027 9.010588 25 6 0 1.300647 5.902691 8.167370 26 6 0 0.062350 9.652414 2.751266 27 6 0 1.187883 9.325594 1.997014 28 6 0 1.313104 9.799870 0.701458 29 6 0 0.352713 10.600416 0.105754 30 6 0 -0.775833 10.932627 0.846846 31 6 0 -0.899437 10.457738 2.141261 32 1 0 4.042467 11.816312 5.974934 33 1 0 0.795203 12.524327 3.468532 34 1 0 0.904892 7.946728 5.320347 35 1 0 -2.219820 8.956926 4.135769 36 1 0 -2.757738 7.022120 8.945734 37 1 0 -1.011563 6.825656 10.485818 38 1 0 0.658235 5.825532 11.985929 39 1 0 3.170050 4.940544 8.605511 40 1 0 1.475490 5.924385 7.098221 41 1 0 1.961259 8.705642 2.430004 42 1 0 0.485186 10.954001 -0.909464 43 1 0 -1.559213 11.555866 0.432581 44 1 0 -0.946196 11.045189 4.900591 45 1 0 -0.210380 10.061383 6.177528 46 1 0 -0.494461 6.482324 3.614588 47 1 0 -2.270247 6.502747 3.599875 48 1 0 -1.364977 7.426581 2.389893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904022 0.000000 3 F 8.727967 5.419682 0.000000 4 O 4.649229 4.244107 4.789926 0.000000 5 N 5.471728 3.866188 5.515441 2.843404 0.000000 6 N 5.993236 5.175629 6.092883 3.092497 1.352353 7 N 7.660481 5.275029 5.430520 4.464017 2.190558 8 N 2.553187 5.243516 7.421456 2.764574 4.375369 9 N 9.348875 12.642950 13.126565 8.980547 10.104996 10 C 7.268636 5.814432 5.997371 4.048105 2.083765 11 C 6.607224 3.970525 5.091804 3.779752 1.344189 12 C 4.096382 3.020931 5.802451 2.419205 1.447643 13 C 4.035558 2.884010 4.879456 1.404452 2.488575 14 C 2.848903 2.997857 5.891257 2.441308 3.846264 15 C 3.717747 3.809000 5.631771 2.953823 5.045617 16 C 1.733277 4.215097 7.178975 2.944357 4.279863 17 C 1.718019 6.318443 9.539358 4.985431 5.939597 18 C 2.539620 6.326627 8.790722 4.078122 5.342774 19 C 8.191632 11.531823 12.233477 7.951541 9.113840 20 C 3.986088 7.606988 9.482450 4.744894 6.035331 21 C 4.704326 8.679766 10.820243 6.054680 7.004464 22 C 6.078637 9.902026 11.610962 6.935523 7.902942 23 C 6.760642 10.171883 11.196313 6.737330 7.950869 24 C 6.292523 9.279621 9.909663 5.591482 7.111875 25 C 4.975502 7.966970 8.981582 4.463041 6.105538 26 C 5.265162 2.373896 3.622771 2.358797 2.976346 27 C 6.429376 3.622436 2.346914 2.646285 3.596917 28 C 7.599726 4.074825 1.344866 4.030547 4.596251 29 C 7.843477 3.614763 2.351546 4.944195 5.069170 30 C 6.923711 2.342260 3.608190 4.795850 4.647343 31 C 5.599842 1.354630 4.065337 3.685036 3.638207 32 H 8.069118 6.889248 6.623294 4.774441 3.125356 33 H 6.765658 3.344440 4.896580 4.259823 2.133190 34 H 4.127224 4.781747 5.735798 0.974255 3.238424 35 H 2.848812 2.275445 6.230749 3.357451 4.114865 36 H 2.453910 7.229192 10.618214 6.047978 6.864848 37 H 4.432358 8.683834 11.343229 6.555992 7.250908 38 H 6.777351 10.756353 12.650064 7.952357 8.740652 39 H 7.114994 9.724808 9.754370 5.780510 7.443923 40 H 4.914956 7.361362 7.989667 3.627744 5.629852 41 H 6.571697 4.511212 2.587096 2.247728 3.718815 42 H 8.877652 4.500902 2.596493 5.987618 6.031062 43 H 7.363024 2.555093 4.506521 5.765268 5.380825 44 H 4.130862 2.333222 6.146290 3.360535 2.075389 45 H 3.541840 3.867869 6.737299 2.709439 2.045835 46 H 4.208399 4.652233 5.517117 2.615897 5.169969 47 H 3.467340 4.384622 6.609560 3.938403 5.954716 48 H 4.613241 3.474743 4.914463 3.348094 5.237601 6 7 8 9 10 6 N 0.000000 7 N 2.261266 0.000000 8 N 4.472954 6.431735 0.000000 9 N 9.128763 11.227061 7.624315 0.000000 10 C 1.320051 1.359440 5.759319 9.917103 0.000000 11 C 2.203406 1.321502 5.649790 11.283574 2.088232 12 C 2.438188 3.602023 3.345507 9.962297 3.474987 13 C 3.300611 4.375949 2.955675 9.967468 4.273117 14 C 4.630464 5.868192 2.474341 10.036657 5.726753 15 C 5.748302 6.878638 3.182337 10.375294 6.761125 16 C 4.756839 6.436692 1.302944 8.885055 6.015714 17 C 6.083416 8.071442 2.305138 7.760271 7.401503 18 C 5.280553 7.384478 1.379647 6.862062 6.587584 19 C 8.206499 10.360719 6.482071 1.159855 9.079945 20 C 5.645204 7.872679 2.463317 5.387469 6.875972 21 C 6.530205 8.781289 3.726335 4.831207 7.723055 22 C 7.237611 9.493047 4.871037 3.508699 8.324705 23 C 7.161677 9.377056 5.079546 2.595296 8.154356 24 C 6.362125 8.529113 4.247542 3.509278 7.352522 25 C 5.552846 7.737957 2.868475 4.832036 6.672939 26 C 3.993395 4.276013 4.420674 11.308433 4.590013 27 C 4.333489 4.331872 5.187570 11.482237 4.665390 28 C 5.395329 4.861601 6.538632 12.796758 5.476403 29 C 6.089174 5.319240 7.208936 13.881739 6.153951 30 C 5.852995 5.269940 6.681983 13.747505 6.096755 31 C 4.873580 4.766951 5.351292 12.526122 5.363499 32 H 2.099289 2.151359 6.393252 9.637189 1.080834 33 H 3.231567 2.148734 6.123928 12.219933 3.147823 34 H 3.266147 5.015196 1.926487 8.129358 4.388777 35 H 5.106419 6.101199 3.316526 10.930769 6.141726 36 H 6.955122 8.969258 3.347910 7.718616 8.262349 37 H 6.895610 9.100985 4.065806 5.634872 8.113680 38 H 8.056078 10.295320 5.827866 3.491295 9.113204 39 H 6.623243 8.677274 4.887658 3.492286 7.491536 40 H 5.165031 7.235358 2.525449 5.645558 6.255638 41 H 4.126206 4.411295 4.937831 10.681277 4.472458 42 H 7.025226 6.026022 8.283647 14.884245 6.961660 43 H 6.652042 5.947351 7.440755 14.657209 6.870239 44 H 3.262602 3.968914 4.036989 10.875202 4.124932 45 H 2.522243 4.196025 2.737369 9.113525 3.755909 46 H 5.645038 6.909815 3.002253 9.651644 6.642895 47 H 6.656201 7.875406 3.486588 10.576389 7.732200 48 H 6.074738 6.861041 4.184857 11.331587 6.938851 11 12 13 14 15 11 C 0.000000 12 C 2.522717 0.000000 13 C 3.345933 1.553552 0.000000 14 C 4.760575 2.549293 1.563840 0.000000 15 C 5.839086 3.921331 2.560258 1.535516 0.000000 16 C 5.442973 2.968028 2.521218 1.506479 2.487533 17 C 7.220642 4.774817 4.810220 3.917145 4.684042 18 C 6.668049 4.355187 4.256245 3.668900 4.359743 19 C 10.329588 8.891807 8.888981 8.909411 9.277228 20 C 7.372009 5.318651 5.261223 4.931411 5.495186 21 C 8.340600 6.338536 6.491902 6.137552 6.787178 22 C 9.211380 7.410122 7.553957 7.334027 7.902620 23 C 9.214810 7.603531 7.587697 7.528127 7.942647 24 C 8.347727 6.779809 6.569726 6.589213 6.879347 25 C 7.383604 5.594614 5.322169 5.229836 5.568251 26 C 3.218286 2.512405 1.526215 2.538094 3.003521 27 C 3.605485 3.567724 2.533147 3.629273 3.682355 28 C 4.237197 4.702497 3.806443 4.778979 4.685029 29 C 4.539660 5.064344 4.351012 5.133804 5.126193 30 C 4.232713 4.383398 3.849064 4.427614 4.658875 31 C 3.575769 3.107886 2.562989 3.125078 3.625069 32 H 3.131876 4.461626 5.200917 6.636293 7.615642 33 H 1.080480 2.854970 3.538723 4.813036 5.838099 34 H 4.374169 2.655156 1.924548 2.488235 3.076056 35 H 4.872973 2.750114 2.166484 1.092116 2.154503 36 H 8.144600 5.732807 5.869236 4.953817 5.683963 37 H 8.578776 6.487832 6.781120 6.303485 7.067132 38 H 10.039044 8.262423 8.510332 8.263415 8.883028 39 H 8.601295 7.243072 6.914453 7.064469 7.216426 40 H 6.851167 5.129148 4.619263 4.608385 4.789582 41 H 3.912306 3.807790 2.725399 3.871193 3.833208 42 H 5.363151 6.108920 5.433866 6.185462 6.094066 43 H 4.887651 5.066476 4.698347 5.102181 5.371903 44 H 2.733873 1.090372 2.190343 2.808010 4.226917 45 H 3.309071 1.090315 2.180508 2.761842 4.198601 46 H 6.023162 4.220473 2.781748 2.169500 1.092029 47 H 6.795322 4.715415 3.510905 2.171541 1.092350 48 H 5.800424 4.242385 2.824836 2.173979 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431315 0.000000 18 C 2.226560 1.365991 0.000000 19 C 7.734913 6.613671 5.702211 0.000000 20 C 3.596573 2.537511 1.474678 4.227614 0.000000 21 C 4.716944 3.034776 2.503548 3.719590 1.400244 22 C 5.972924 4.411629 3.775463 2.453550 2.420877 23 C 6.316453 5.202725 4.266777 1.435441 2.792173 24 C 5.538475 4.939344 3.764797 2.453806 2.421006 25 C 4.155858 3.756631 2.486849 3.720127 1.399856 26 C 3.866638 6.243125 5.748634 10.259137 6.749725 27 C 4.882243 7.240980 6.555139 10.498789 7.364333 28 C 6.137915 8.534834 7.909173 11.834670 8.745857 29 C 6.585733 8.991390 8.551433 12.880124 9.539445 30 C 5.874159 8.214047 7.955362 12.694360 9.080012 31 C 4.527751 6.848220 6.598225 11.451573 7.747393 32 H 6.811790 8.020737 7.118408 8.895290 7.198194 33 H 5.697804 7.609142 7.193369 11.234755 8.049610 34 H 2.453235 4.195542 3.175780 7.072231 3.772574 35 H 2.120049 4.267279 4.329111 9.790097 5.699092 36 H 3.489719 1.079777 2.208768 6.611383 2.940052 37 H 4.822903 2.753562 2.729221 4.584748 2.161131 38 H 6.859537 5.077137 4.648622 2.675349 3.403676 39 H 6.179917 5.875685 4.633381 2.675760 3.403976 40 H 3.778622 4.023014 2.686495 4.593624 2.150926 41 H 4.904184 7.143628 6.283731 9.740928 6.905868 42 H 7.650927 10.059202 9.629280 13.898796 10.611352 43 H 6.517735 8.773072 8.654848 13.586066 9.854570 44 H 3.356428 5.095729 4.951307 9.788092 6.059551 45 H 2.579361 3.930715 3.508921 8.030063 4.423307 46 H 2.771832 4.805911 4.202514 8.590652 5.102986 47 H 2.697453 4.501130 4.416769 9.468513 5.611735 48 H 3.440364 5.716522 5.412558 10.249804 6.538567 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407637 1.399686 0.000000 24 C 2.789222 2.426689 1.399138 0.000000 25 C 2.414383 2.789150 2.407576 1.386122 0.000000 26 C 8.006010 9.042622 8.998341 7.905051 6.702835 27 C 8.679159 9.581477 9.338078 8.132294 7.057073 28 C 10.062357 10.964786 10.698615 9.472692 8.421877 29 C 10.818479 11.820595 11.681300 10.510845 9.378532 30 C 10.293857 11.396512 11.419802 10.343448 9.121519 31 C 8.937349 10.064432 10.147891 9.122161 7.867834 32 H 7.956389 8.389982 8.114241 7.365405 6.877155 33 H 9.046819 10.005133 10.067395 9.182570 8.135147 34 H 5.091950 5.978585 5.818533 4.709436 3.527074 35 H 6.793386 8.061483 8.385751 7.534710 6.162454 36 H 2.942614 4.261959 5.272389 5.281485 4.281292 37 H 1.084400 2.133405 3.385694 3.873386 3.401967 38 H 2.146856 1.083863 2.157566 3.408462 3.872987 39 H 3.873196 3.408572 2.157006 1.083982 2.147641 40 H 3.395673 3.872701 3.390757 2.142450 1.083568 41 H 8.239381 9.026771 8.651434 7.392908 6.419526 42 H 11.896485 12.887458 12.720163 11.530064 10.419675 43 H 11.021410 12.176237 12.282888 11.252875 9.998208 44 H 6.996887 8.149243 8.469608 7.717670 6.493492 45 H 5.341653 6.429143 6.724723 6.024324 4.851535 46 H 6.461720 7.448868 7.319254 6.159584 4.928104 47 H 6.817058 7.974622 8.117515 7.145028 5.828667 48 H 7.844183 8.946327 8.938186 7.824795 6.542708 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443013 2.785969 2.380743 1.390395 0.000000 31 C 1.394879 2.378962 2.720508 2.394061 1.384308 32 H 5.560200 5.493285 6.270966 7.038464 7.091841 33 H 3.049496 3.542803 3.917600 3.899424 3.445998 34 H 3.196783 3.609141 4.993487 5.876984 5.634948 35 H 2.758415 4.040127 4.998660 5.055690 4.099452 36 H 7.296766 8.316167 9.604986 10.031170 9.209344 37 H 8.304647 9.118501 10.487313 11.129052 10.480104 38 H 10.013946 10.597612 11.981799 12.807475 12.337671 39 H 8.132140 8.174955 9.462312 10.593272 10.567494 40 H 5.898406 6.137854 7.480932 8.486489 8.320495 41 H 2.146029 1.081634 2.145999 3.402900 3.867496 42 H 3.908179 3.404865 2.147682 1.083162 2.162233 43 H 3.410117 3.868863 3.377281 2.162213 1.083387 44 H 2.752560 3.992750 4.928283 4.987529 4.058884 45 H 3.461345 4.469141 5.690056 6.121607 5.430928 46 H 3.332392 3.678452 4.770716 5.476157 5.248311 47 H 4.010181 4.743025 5.666767 5.989965 5.425521 48 H 2.668743 3.205885 3.956695 4.270946 3.875622 31 32 33 34 35 31 C 0.000000 32 H 6.400405 0.000000 33 H 2.983998 4.162699 0.000000 34 H 4.434790 5.024593 4.939197 0.000000 35 H 2.823811 7.125647 4.718254 3.491067 0.000000 36 H 7.845866 8.834745 8.537999 5.235761 5.212351 37 H 9.101441 8.414151 9.218545 5.622428 6.806271 38 H 10.990958 9.136439 10.836912 6.999306 8.928260 39 H 9.422668 7.413314 9.462675 4.996037 8.072212 40 H 7.124817 6.524258 7.562848 2.752506 5.623855 41 H 3.367016 5.155019 4.125601 3.169534 4.522632 42 H 3.386796 7.796972 4.661425 6.930396 6.062981 43 H 2.135598 7.884437 3.962094 6.556520 4.572143 44 H 2.821557 5.160969 2.696500 3.633618 2.562793 45 H 4.113800 4.605163 3.796835 2.539755 3.070253 46 H 4.258945 7.389612 6.179836 2.648071 3.061397 47 H 4.432677 8.586340 6.758229 3.889294 2.512513 48 H 3.076761 7.833435 5.640643 3.743049 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336575 0.000000 38 H 4.726889 2.457398 0.000000 39 H 6.291850 4.957327 4.303445 0.000000 40 H 4.747478 4.298085 4.956547 2.472124 0.000000 41 H 8.219363 8.790231 10.065217 7.333077 5.455604 42 H 11.095097 12.212123 13.878843 11.571729 9.507932 43 H 9.719316 11.123956 13.085628 11.529319 9.238710 44 H 5.985813 7.000250 8.945447 8.242366 6.075917 45 H 4.836230 5.447311 7.241163 6.598894 4.561205 46 H 5.816779 6.899208 8.475814 6.380833 4.040755 47 H 5.393108 7.007480 8.908452 7.556037 5.157855 48 H 6.714345 8.125885 9.936832 8.085836 5.700280 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950475 2.518510 0.000000 44 H 4.475553 5.984472 4.538689 0.000000 45 H 4.538501 7.176771 6.087467 1.771967 0.000000 46 H 3.518088 6.436043 6.082738 4.762101 4.411239 47 H 4.911923 6.909429 6.005941 4.907010 4.852962 48 H 3.563910 5.172190 4.573816 4.424172 4.756202 46 47 48 46 H 0.000000 47 H 1.775964 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319187 0.0729736 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4804562855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4380000412 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000063 0.000014 -0.000005 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3665 3664. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3665 3664. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.94D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000322 0.000001119 0.000000890 2 9 -0.000000278 0.000002575 0.000000976 3 9 -0.000002310 -0.000000969 -0.000000413 4 8 -0.000000133 -0.000001802 -0.000003284 5 7 0.000000902 -0.000000634 -0.000000321 6 7 0.000002303 -0.000001366 -0.000000385 7 7 0.000000141 -0.000001941 -0.000001758 8 7 0.000000862 0.000000525 -0.000000763 9 7 -0.000000762 -0.000002904 -0.000002030 10 6 0.000001766 -0.000001089 -0.000000995 11 6 0.000003541 0.000000975 0.000000693 12 6 -0.000000379 0.000001669 0.000000766 13 6 0.000000391 -0.000000202 0.000001628 14 6 -0.000000057 0.000001265 -0.000000141 15 6 -0.000003086 0.000001188 0.000000917 16 6 -0.000000133 0.000002680 0.000000394 17 6 -0.000001080 0.000002184 0.000001702 18 6 -0.000000383 -0.000000399 -0.000000860 19 6 0.000001984 -0.000003322 -0.000000910 20 6 -0.000000156 -0.000000850 -0.000000463 21 6 -0.000000092 -0.000000335 0.000000306 22 6 0.000000632 -0.000000532 -0.000000306 23 6 -0.000001568 -0.000001334 -0.000000542 24 6 -0.000000984 -0.000002168 -0.000002061 25 6 0.000000175 -0.000000366 -0.000001111 26 6 0.000001430 0.000000536 0.000000670 27 6 -0.000000743 -0.000000283 -0.000000367 28 6 -0.000000492 0.000000688 -0.000000314 29 6 -0.000001035 0.000001137 0.000000477 30 6 -0.000000125 0.000001604 0.000000153 31 6 -0.000001019 0.000001470 -0.000000241 32 1 0.000002547 -0.000002176 -0.000000743 33 1 0.000003037 -0.000000669 0.000001783 34 1 -0.000001034 -0.000000341 0.000000619 35 1 0.000000186 0.000001515 0.000001824 36 1 0.000000268 0.000001135 0.000001453 37 1 0.000001320 0.000000181 0.000000034 38 1 0.000001218 -0.000001431 -0.000000741 39 1 -0.000000939 -0.000001920 -0.000001347 40 1 -0.000001260 -0.000001177 -0.000001002 41 1 -0.000001151 -0.000000887 -0.000000156 42 1 -0.000001032 0.000000560 0.000000595 43 1 -0.000000142 0.000001933 0.000001218 44 1 0.000002018 0.000000355 0.000000748 45 1 0.000000171 0.000000317 0.000001276 46 1 -0.000000945 0.000000430 0.000000288 47 1 -0.000002032 0.000001566 0.000000588 48 1 -0.000001865 0.000001491 0.000001256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003541 RMS 0.000001306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002528 RMS 0.000000598 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 DE= 2.30D-10 DEPred=-2.54D-11 R=-9.08D+00 Trust test=-9.08D+00 RLast= 2.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00149 0.00255 0.00314 0.00394 0.00734 Eigenvalues --- 0.00809 0.00852 0.01140 0.01271 0.01462 Eigenvalues --- 0.01531 0.01622 0.01755 0.01879 0.01933 Eigenvalues --- 0.01983 0.02010 0.02099 0.02136 0.02156 Eigenvalues --- 0.02176 0.02210 0.02216 0.02240 0.02271 Eigenvalues --- 0.02353 0.02407 0.02444 0.02536 0.02668 Eigenvalues --- 0.02760 0.03240 0.03486 0.03831 0.04397 Eigenvalues --- 0.04588 0.04885 0.05046 0.05330 0.05432 Eigenvalues --- 0.05533 0.05743 0.06470 0.06634 0.07056 Eigenvalues --- 0.08021 0.08391 0.08760 0.09277 0.10495 Eigenvalues --- 0.12496 0.13042 0.13896 0.14342 0.14737 Eigenvalues --- 0.14784 0.15387 0.15512 0.15724 0.15881 Eigenvalues --- 0.15896 0.15974 0.16065 0.16504 0.16974 Eigenvalues --- 0.17472 0.17861 0.19222 0.19586 0.20282 Eigenvalues --- 0.21249 0.21390 0.21991 0.22242 0.22295 Eigenvalues --- 0.22445 0.23115 0.23223 0.23693 0.23884 Eigenvalues --- 0.24575 0.24896 0.25458 0.26056 0.26994 Eigenvalues --- 0.28428 0.28549 0.30022 0.30477 0.31830 Eigenvalues --- 0.31971 0.32586 0.32815 0.33654 0.34110 Eigenvalues --- 0.34408 0.34514 0.34732 0.34779 0.35061 Eigenvalues --- 0.35305 0.35468 0.35507 0.35544 0.35638 Eigenvalues --- 0.35644 0.35737 0.35908 0.36536 0.36713 Eigenvalues --- 0.37352 0.38415 0.38704 0.39457 0.40562 Eigenvalues --- 0.41658 0.42344 0.43250 0.43613 0.44549 Eigenvalues --- 0.45268 0.45722 0.45959 0.46806 0.47743 Eigenvalues --- 0.48649 0.49108 0.49530 0.49748 0.49900 Eigenvalues --- 0.51355 0.52335 0.54569 0.55471 0.60172 Eigenvalues --- 0.62971 0.64822 1.27229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 117 116 115 114 113 RFO step: Lambda=-1.88961270D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.06676 0.78788 0.00387 0.14029 0.00120 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 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24658 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84107 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49728 0.00000 -0.00001 0.00000 -0.00001 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 -0.00001 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 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0.00001 -0.02217 D106 3.10869 0.00000 0.00000 0.00000 0.00000 3.10870 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00192 0.00000 -0.00001 0.00000 -0.00001 -0.00194 D109 3.13917 0.00000 0.00001 0.00000 0.00001 3.13918 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00239 0.00000 0.00001 0.00000 0.00001 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14041 0.00000 -0.00002 0.00000 -0.00002 -3.14043 D114 0.00062 0.00000 -0.00001 0.00000 -0.00001 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14034 0.00000 -0.00001 0.00000 -0.00001 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00001 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00001 0.00000 0.00001 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.403300D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927633 6.677163 2 9 0 -2.007178 10.812284 2.835670 3 9 0 2.411866 9.469686 -0.000249 4 8 0 1.072982 8.393451 4.471032 5 7 0 1.117285 11.169565 5.084518 6 7 0 2.151594 10.906407 5.915068 7 7 0 2.699954 12.550481 4.462603 8 7 0 -0.511365 7.358181 6.486194 9 7 0 3.789783 4.282004 11.978679 10 6 0 3.071507 11.759038 5.503585 11 6 0 1.464392 12.145042 4.227308 12 6 0 -0.104905 10.396110 5.145255 13 6 0 -0.064507 9.169012 4.193345 14 6 0 -1.365191 8.319385 4.372094 15 6 0 -1.373696 7.104174 3.433478 16 6 0 -1.499356 7.859259 5.800296 17 6 0 -2.209257 7.235649 8.040487 18 6 0 -0.890932 7.007119 7.765299 19 6 0 2.997866 4.744358 11.268497 20 6 0 0.109706 6.429035 8.681388 21 6 0 -0.108369 6.398556 10.064212 22 6 0 0.832851 5.843737 10.916369 23 6 0 2.017537 5.316279 10.389657 24 6 0 2.251301 5.349003 9.010573 25 6 0 1.300624 5.902649 8.167353 26 6 0 0.062362 9.652419 2.751276 27 6 0 1.187885 9.325571 1.997023 28 6 0 1.313115 9.799842 0.701466 29 6 0 0.352743 10.600412 0.105763 30 6 0 -0.775795 10.932650 0.846855 31 6 0 -0.899412 10.457760 2.141269 32 1 0 4.042492 11.816323 5.974871 33 1 0 0.795134 12.524396 3.468615 34 1 0 0.904885 7.946717 5.320353 35 1 0 -2.219819 8.956944 4.135778 36 1 0 -2.757768 7.022024 8.945705 37 1 0 -1.011541 6.825707 10.485810 38 1 0 0.658278 5.825611 11.985927 39 1 0 3.170028 4.940505 8.605496 40 1 0 1.475447 5.924308 7.098200 41 1 0 1.961244 8.705597 2.430014 42 1 0 0.485223 10.953990 -0.909456 43 1 0 -1.559162 11.555905 0.432589 44 1 0 -0.946185 11.045183 4.900591 45 1 0 -0.210391 10.061387 6.177544 46 1 0 -0.494466 6.482336 3.614596 47 1 0 -2.270255 6.502745 3.599896 48 1 0 -1.365000 7.426580 2.389904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904073 0.000000 3 F 8.727959 5.419683 0.000000 4 O 4.649236 4.244119 4.789911 0.000000 5 N 5.471770 3.866165 5.515468 2.843438 0.000000 6 N 5.993305 5.175609 6.092855 3.092506 1.352354 7 N 7.660521 5.274972 5.430593 4.464080 2.190558 8 N 2.553187 5.243530 7.421434 2.764565 4.375368 9 N 9.348875 12.642940 13.126516 8.980522 10.104959 10 C 7.268699 5.814392 5.997371 4.048141 2.083766 11 C 6.607252 3.970478 5.091903 3.779820 1.344189 12 C 4.096417 3.020930 5.802466 2.419223 1.447644 13 C 4.035574 2.884024 4.879453 1.404453 2.488581 14 C 2.848904 2.997881 5.891242 2.441303 3.846266 15 C 3.717714 3.809036 5.631750 2.953808 5.045624 16 C 1.733276 4.215121 7.178959 2.944355 4.279868 17 C 1.718019 6.318486 9.539347 4.985439 5.939641 18 C 2.539618 6.326652 8.790703 4.078121 5.342798 19 C 8.191634 11.531815 12.233427 7.951515 9.113806 20 C 3.986086 7.607003 9.482422 4.744885 6.035339 21 C 4.704327 8.679763 10.820203 6.054656 7.004435 22 C 6.078640 9.902016 11.610915 6.935494 7.902900 23 C 6.760640 10.171878 11.196268 6.737306 7.950843 24 C 6.292518 9.279629 9.909628 5.591470 7.111881 25 C 4.975497 7.966988 8.981555 4.463038 6.105562 26 C 5.265178 2.373900 3.622769 2.358795 2.976342 27 C 6.429378 3.622440 2.346912 2.646274 3.596933 28 C 7.599729 4.074826 1.344865 4.030536 4.596263 29 C 7.843492 3.614763 2.351546 4.944187 5.069167 30 C 6.923740 2.342259 3.608190 4.795849 4.647330 31 C 5.599873 1.354631 4.065336 3.685038 3.638193 32 H 8.069192 6.889207 6.623270 4.774471 3.125357 33 H 6.765664 3.344383 4.896744 4.259900 2.133187 34 H 4.127230 4.781761 5.735786 0.974256 3.238439 35 H 2.848820 2.275474 6.230741 3.357448 4.114859 36 H 2.453915 7.229245 10.618204 6.047988 6.864904 37 H 4.432360 8.683820 11.343182 6.555960 7.250859 38 H 6.777357 10.756336 12.650010 7.952322 8.740594 39 H 7.114990 9.724821 9.754339 5.780505 7.443939 40 H 4.914947 7.361395 7.989653 3.627762 5.629913 41 H 6.571685 4.511214 2.587097 2.247709 3.718843 42 H 8.877666 4.500901 2.596492 5.987609 6.031061 43 H 7.363061 2.555091 4.506520 5.765268 5.380805 44 H 4.130904 2.333205 6.146295 3.360542 2.075382 45 H 3.541876 3.867869 6.737320 2.709473 2.045847 46 H 4.208369 4.652255 5.517077 2.615862 5.169965 47 H 3.467289 4.384675 6.609541 3.938385 5.954724 48 H 4.613210 3.474780 4.914451 3.348087 5.237616 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472968 6.431754 0.000000 9 N 9.128733 11.227058 7.624312 0.000000 10 C 1.320052 1.359440 5.759343 9.917096 0.000000 11 C 2.203405 1.321498 5.649798 11.283552 2.088229 12 C 2.438197 3.602022 3.345496 9.962258 3.474992 13 C 3.300602 4.375966 2.955664 9.967438 4.273120 14 C 4.630467 5.868199 2.474339 10.036650 5.726759 15 C 5.748298 6.878661 3.182327 10.375289 6.761134 16 C 4.756860 6.436706 1.302944 8.885053 6.015737 17 C 6.083493 8.071495 2.305142 7.760274 7.401580 18 C 5.280603 7.384519 1.379647 6.862063 6.587640 19 C 8.206474 10.360718 6.482066 1.159855 9.079943 20 C 5.645237 7.872714 2.463315 5.387470 6.876018 21 C 6.530203 8.781280 3.726325 4.831207 7.723062 22 C 7.237591 9.493028 4.871027 3.508698 8.324698 23 C 7.161665 9.377064 5.079540 2.595298 8.154366 24 C 6.362141 8.529162 4.247542 3.509283 7.352568 25 C 5.552885 7.738020 2.868478 4.832040 6.673004 26 C 3.993364 4.276014 4.420667 11.308403 4.589990 27 C 4.333457 4.331915 5.187555 11.482199 4.665381 28 C 5.395292 4.861634 6.538617 12.796717 5.476380 29 C 6.089131 5.319231 7.208928 13.881702 6.153907 30 C 5.852955 5.269900 6.681983 13.747476 6.096704 31 C 4.873549 4.766918 5.351294 12.526099 5.363459 32 H 2.099290 2.151360 6.393285 9.637196 1.080835 33 H 3.231563 2.148728 6.123928 12.219907 3.147817 34 H 3.266150 5.015242 1.926479 8.129333 4.388806 35 H 5.106421 6.101187 3.316522 10.930759 6.141723 36 H 6.955217 8.969324 3.347914 7.718618 8.262442 37 H 6.895594 9.100947 4.065788 5.634873 8.113667 38 H 8.056042 10.295276 5.827855 3.491289 9.113176 39 H 6.623262 8.677342 4.887663 3.492289 7.491592 40 H 5.165103 7.235465 2.525463 5.645564 6.255740 41 H 4.126184 4.411376 4.937805 10.681233 4.472474 42 H 7.025181 6.026013 8.283638 14.884204 6.961613 43 H 6.652002 5.947290 7.440759 14.657184 6.870179 44 H 3.262616 3.968890 4.036978 10.875170 4.124930 45 H 2.522286 4.196036 2.737366 9.113497 3.755941 46 H 5.645017 6.909835 3.002243 9.651639 6.642893 47 H 6.656201 7.875426 3.486572 10.576378 7.732210 48 H 6.074735 6.861071 4.184850 11.331582 6.938862 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345959 1.553555 0.000000 14 C 4.760582 2.549290 1.563839 0.000000 15 C 5.839114 3.921333 2.560259 1.535516 0.000000 16 C 5.442979 2.968026 2.521217 1.506478 2.487523 17 C 7.220676 4.774848 4.810233 3.917147 4.684013 18 C 6.668072 4.355196 4.256244 3.668897 4.359719 19 C 10.329569 8.891770 8.888952 8.909402 9.277219 20 C 7.372024 5.318645 5.261213 4.931406 5.495167 21 C 8.340570 6.338501 6.491874 6.137540 6.787162 22 C 9.211342 7.410077 7.553923 7.334014 7.902607 23 C 9.214798 7.603499 7.587670 7.528118 7.942635 24 C 8.347754 6.779800 6.569713 6.589209 6.879332 25 C 7.383646 5.594621 5.322166 5.229835 5.568233 26 C 3.218312 2.512407 1.526217 2.538096 3.003533 27 C 3.605558 3.567733 2.533145 3.629265 3.682350 28 C 4.237264 4.702507 3.806443 4.778973 4.685026 29 C 4.539689 5.064351 4.351014 5.133805 5.126203 30 C 4.232706 4.383402 3.849071 4.427623 4.658898 31 C 3.575758 3.107889 2.562997 3.125088 3.625092 32 H 3.131873 4.461634 5.200916 6.636301 7.615649 33 H 1.080477 2.854959 3.538759 4.813043 5.838138 34 H 4.374212 2.655158 1.924545 2.488236 3.076054 35 H 4.872961 2.750109 2.166484 1.092115 2.154508 36 H 8.144643 5.732849 5.869254 4.953821 5.683929 37 H 8.578718 6.487781 6.781081 6.303464 7.067112 38 H 10.038983 8.262367 8.510293 8.263400 8.883018 39 H 8.601341 7.243072 6.914446 7.064470 7.216416 40 H 6.851253 5.129183 4.619280 4.608391 4.789559 41 H 3.912404 3.807799 2.725391 3.871176 3.833187 42 H 5.363182 6.108928 5.433868 6.185462 6.094074 43 H 4.887622 5.066478 4.698354 5.102194 5.371931 44 H 2.733840 1.090371 2.190336 2.807997 4.226906 45 H 3.309069 1.090316 2.180519 2.761844 4.198605 46 H 6.023187 4.220462 2.781734 2.169497 1.092031 47 H 6.795347 4.715417 3.510909 2.171546 1.092350 48 H 5.800465 4.242394 2.824845 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734910 6.613675 5.702212 0.000000 20 C 3.596570 2.537513 1.474679 4.227615 0.000000 21 C 4.716935 3.034784 2.503548 3.719592 1.400245 22 C 5.972916 4.411636 3.775464 2.453552 2.420878 23 C 6.316448 5.202727 4.266777 1.435444 2.792172 24 C 5.538474 4.939340 3.764796 2.453808 2.421004 25 C 4.155859 3.756627 2.486848 3.720129 1.399857 26 C 3.866639 6.243138 5.748635 10.259107 6.749717 27 C 4.882234 7.240980 6.555128 10.498750 7.364314 28 C 6.137908 8.534835 7.909163 11.834629 8.745839 29 C 6.585734 8.991402 8.551431 12.880087 9.539434 30 C 5.874168 8.214072 7.955371 12.694333 9.080010 31 C 4.527761 6.848246 6.598236 11.451551 7.747394 32 H 6.811821 8.020829 7.118479 8.895302 7.198258 33 H 5.697799 7.609153 7.193376 11.234730 8.049611 34 H 2.453236 4.195548 3.175777 7.072205 3.772562 35 H 2.120047 4.267285 4.329109 9.790087 5.699087 36 H 3.489723 1.079778 2.208769 6.611388 2.940053 37 H 4.822887 2.753576 2.729219 4.584752 2.161129 38 H 6.859529 5.077150 4.648624 2.675348 3.403678 39 H 6.179921 5.875681 4.633381 2.675759 3.403976 40 H 3.778630 4.023004 2.686494 4.593628 2.150926 41 H 4.904165 7.143614 6.283709 9.740882 6.905839 42 H 7.650926 10.059212 9.629276 13.898756 10.611339 43 H 6.517748 8.773103 8.654861 13.586043 9.854573 44 H 3.356423 5.095767 4.951320 9.788062 6.059551 45 H 2.579363 3.930752 3.508939 8.030037 4.423311 46 H 2.771823 4.805881 4.202489 8.590643 5.102965 47 H 2.697439 4.501080 4.416731 9.468498 5.611704 48 H 3.440354 5.716495 5.412538 10.249796 6.538550 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789153 2.407577 1.386121 0.000000 26 C 8.005985 9.042591 8.998315 7.905039 6.702831 27 C 8.679126 9.581438 9.338043 8.132271 7.057058 28 C 10.062324 10.964746 10.698579 9.472667 8.421860 29 C 10.818452 11.820561 11.681270 10.510826 9.378522 30 C 10.293840 11.396486 11.419781 10.343439 9.121519 31 C 8.937333 10.064409 10.147873 9.122156 7.867838 32 H 7.956416 8.389993 8.114268 7.365466 6.877235 33 H 9.046774 10.005081 10.067374 9.182591 8.135182 34 H 5.091923 5.978554 5.818508 4.709424 3.527071 35 H 6.793372 8.061468 8.385740 7.534705 6.162453 36 H 2.942633 4.261974 5.272390 5.281476 4.281282 37 H 1.084400 2.133407 3.385695 3.873386 3.401967 38 H 2.146859 1.083863 2.157564 3.408462 3.872990 39 H 3.873196 3.408572 2.157005 1.083981 2.147642 40 H 3.395675 3.872704 3.390760 2.142451 1.083569 41 H 8.239339 9.026723 8.651391 7.392876 6.419501 42 H 11.896458 12.887422 12.720130 11.530042 10.419663 43 H 11.021397 12.176216 12.282870 11.252869 9.998212 44 H 6.996861 8.149208 8.469583 7.717665 6.493500 45 H 5.341622 6.429104 6.724701 6.024329 4.851557 46 H 6.461705 7.448857 7.319241 6.159566 4.928081 47 H 6.817037 7.974606 8.117494 7.145000 5.828632 48 H 7.844167 8.946315 8.938175 7.824783 6.542693 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384950 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378963 2.720508 2.394060 1.384308 32 H 5.560169 5.493260 6.270924 7.038402 7.091778 33 H 3.049555 3.542925 3.917730 3.899512 3.446027 34 H 3.196783 3.609134 4.993480 5.876981 5.634951 35 H 2.758419 4.040124 4.998659 5.055698 4.099467 36 H 7.296784 8.316170 9.604990 10.031187 9.209375 37 H 8.304611 9.118459 10.487272 11.129018 10.480077 38 H 10.013907 10.597566 11.981752 12.807434 12.337639 39 H 8.132134 8.174938 9.462292 10.593257 10.567490 40 H 5.898420 6.137856 7.480930 8.486494 8.320510 41 H 2.146027 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752547 3.992747 4.928282 4.987525 4.058876 45 H 3.461353 4.469156 5.690071 6.121617 5.430933 46 H 3.332387 3.678428 4.770694 5.476150 5.248317 47 H 4.010199 4.743023 5.666770 5.989988 5.425560 48 H 2.668765 3.205891 3.956702 4.270966 3.875653 31 32 33 34 35 31 C 0.000000 32 H 6.400360 0.000000 33 H 2.984010 4.162693 0.000000 34 H 4.434795 5.024622 4.939243 0.000000 35 H 2.823825 7.125647 4.718236 3.491068 0.000000 36 H 7.845899 8.834857 8.538016 5.235767 5.212361 37 H 9.101415 8.414159 9.218468 5.622392 6.806248 38 H 10.990928 9.136429 10.836837 6.999269 8.928243 39 H 9.422669 7.413383 9.462720 4.996033 8.072213 40 H 7.124837 6.524372 7.562927 2.752529 5.623861 41 H 3.367016 5.155018 4.125739 3.169520 4.522620 42 H 3.386795 7.796905 4.661515 6.930392 6.062988 43 H 2.135598 7.884366 3.962088 6.556524 4.572162 44 H 2.821544 5.160973 2.696445 3.633615 2.562776 45 H 4.113804 4.605202 3.796813 2.539773 3.070245 46 H 4.258952 7.389608 6.179876 2.648056 3.061398 47 H 4.432713 8.586349 6.758263 3.889285 2.512530 48 H 3.076791 7.833441 5.640702 3.743054 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336616 0.000000 38 H 4.726915 2.457404 0.000000 39 H 6.291839 4.957326 4.303442 0.000000 40 H 4.747459 4.298084 4.956549 2.472128 0.000000 41 H 8.219351 8.790181 10.065163 7.333052 5.455596 42 H 11.095113 12.212088 13.878800 11.571711 9.507933 43 H 9.719356 11.123934 13.085600 11.529318 9.238728 44 H 5.985866 7.000209 8.945402 8.242368 6.075948 45 H 4.836277 5.447258 7.241111 6.598910 4.561258 46 H 5.816745 6.899192 8.475806 6.380819 4.040723 47 H 5.393051 7.007459 8.908442 7.556012 5.157810 48 H 6.714313 8.125865 9.936821 8.085829 5.700264 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475551 5.984470 4.538680 0.000000 45 H 4.538518 7.176781 6.087469 1.771965 0.000000 46 H 3.518045 6.436033 6.082750 4.762080 4.411237 47 H 4.911900 6.909449 6.005989 4.907006 4.852962 48 H 3.563901 5.172206 4.573850 4.424166 4.756212 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319166 0.0729738 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4789305892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4364744426 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000047 -0.000009 0.000002 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3042 2472. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000086 0.000001809 0.000001217 2 9 0.000000472 0.000001797 0.000001088 3 9 -0.000001544 -0.000000529 -0.000000694 4 8 -0.000000653 -0.000000181 -0.000000137 5 7 0.000001346 -0.000000607 0.000000114 6 7 0.000001639 -0.000001125 -0.000000341 7 7 0.000002381 -0.000001270 -0.000000440 8 7 -0.000000331 0.000000482 0.000000040 9 7 0.000000084 -0.000003253 -0.000001759 10 6 0.000001958 -0.000001753 -0.000000618 11 6 0.000002012 -0.000000581 0.000000214 12 6 0.000001394 0.000000097 0.000000353 13 6 -0.000000007 0.000000418 0.000000334 14 6 -0.000000903 0.000001031 0.000000777 15 6 -0.000001547 0.000001307 0.000000559 16 6 -0.000000055 0.000001196 0.000000572 17 6 0.000000326 0.000001481 0.000000713 18 6 -0.000000162 0.000000239 0.000000436 19 6 -0.000000435 -0.000002128 -0.000002011 20 6 -0.000000024 -0.000000198 -0.000000153 21 6 0.000000492 -0.000000397 -0.000000187 22 6 0.000000610 -0.000001266 -0.000000578 23 6 0.000000017 -0.000001959 -0.000001014 24 6 -0.000000473 -0.000001764 -0.000001010 25 6 -0.000000516 -0.000001017 -0.000000759 26 6 -0.000000344 0.000000602 0.000000278 27 6 -0.000000821 0.000000016 -0.000000206 28 6 -0.000000923 -0.000000045 -0.000000237 29 6 -0.000000919 0.000000725 0.000000319 30 6 -0.000000390 0.000001414 0.000000740 31 6 -0.000000205 0.000001399 0.000000993 32 1 0.000002243 -0.000002412 -0.000000997 33 1 0.000001544 0.000000038 0.000000244 34 1 -0.000000459 -0.000000210 -0.000000534 35 1 -0.000000197 0.000001722 0.000001033 36 1 0.000000465 0.000001488 0.000001012 37 1 0.000000874 0.000000124 0.000000272 38 1 0.000000839 -0.000001134 -0.000000553 39 1 -0.000001071 -0.000002212 -0.000001622 40 1 -0.000001025 -0.000000929 -0.000000796 41 1 -0.000001093 -0.000000627 -0.000000631 42 1 -0.000000950 0.000000830 0.000000207 43 1 -0.000000061 0.000001892 0.000001200 44 1 0.000001258 0.000000929 0.000000877 45 1 0.000001285 0.000000239 0.000000406 46 1 -0.000002099 0.000000780 -0.000000001 47 1 -0.000002024 0.000001967 0.000000761 48 1 -0.000001923 0.000001574 0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003253 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000339 RMS 0.000000076 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 DE= -2.22D-10 DEPred=-3.40D-10 R= 6.53D-01 Trust test= 6.53D-01 RLast= 2.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00030 0.00202 0.00251 0.00438 0.00518 Eigenvalues --- 0.00802 0.00902 0.01037 0.01282 0.01415 Eigenvalues --- 0.01517 0.01608 0.01810 0.01883 0.01915 Eigenvalues --- 0.02000 0.02089 0.02110 0.02136 0.02167 Eigenvalues --- 0.02204 0.02205 0.02226 0.02258 0.02274 Eigenvalues --- 0.02323 0.02438 0.02485 0.02603 0.02746 Eigenvalues --- 0.02931 0.03236 0.03973 0.04102 0.04546 Eigenvalues --- 0.04764 0.04953 0.04975 0.05442 0.05507 Eigenvalues --- 0.05704 0.06000 0.06579 0.06864 0.07057 Eigenvalues --- 0.08331 0.08868 0.09143 0.09261 0.11084 Eigenvalues --- 0.12400 0.13400 0.13732 0.14389 0.14468 Eigenvalues --- 0.15092 0.15515 0.15570 0.15727 0.15797 Eigenvalues --- 0.15871 0.16023 0.16074 0.16549 0.17213 Eigenvalues --- 0.17499 0.18058 0.18674 0.19087 0.20210 Eigenvalues --- 0.21095 0.21612 0.21908 0.22167 0.22550 Eigenvalues --- 0.23002 0.23107 0.23536 0.23751 0.24461 Eigenvalues --- 0.24891 0.25218 0.25983 0.26562 0.27423 Eigenvalues --- 0.28185 0.28522 0.30210 0.30662 0.31153 Eigenvalues --- 0.31746 0.32509 0.33118 0.33789 0.33933 Eigenvalues --- 0.34456 0.34521 0.34654 0.34725 0.35072 Eigenvalues --- 0.35318 0.35411 0.35510 0.35564 0.35627 Eigenvalues --- 0.35682 0.35786 0.35958 0.36222 0.36374 Eigenvalues --- 0.37704 0.38904 0.39923 0.40244 0.41004 Eigenvalues --- 0.42328 0.42920 0.43553 0.44254 0.45093 Eigenvalues --- 0.45960 0.46198 0.46655 0.47257 0.48180 Eigenvalues --- 0.48439 0.49259 0.49658 0.50425 0.50722 Eigenvalues --- 0.52428 0.53294 0.54445 0.57884 0.60920 Eigenvalues --- 0.62534 0.65839 1.29028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 118 117 116 115 114 RFO step: Lambda=-3.39858028D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.63289 0.07762 0.15365 -0.00160 0.13744 Iteration 1 RMS(Cart)= 0.00001589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 0.00000 0.00000 0.00000 0.00000 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 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0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10443 0.00000 0.00000 0.00000 0.00000 3.10443 D72 -0.02645 0.00000 0.00000 0.00000 0.00000 -0.02645 D73 2.83196 0.00000 0.00001 0.00001 0.00002 2.83198 D74 -0.30743 0.00000 0.00001 0.00001 0.00002 -0.30741 D75 -0.32084 0.00000 0.00001 0.00001 0.00002 -0.32081 D76 2.82297 0.00000 0.00001 0.00001 0.00002 2.82299 D77 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D78 -0.02757 0.00000 0.00000 0.00000 0.00000 -0.02757 D79 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D80 3.11182 0.00000 0.00000 0.00000 0.00000 3.11182 D81 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D82 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D83 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D84 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D87 -3.11601 0.00000 0.00000 0.00000 0.00000 -3.11601 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13508 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10964 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02718 0.00000 0.00000 0.00000 0.00000 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02217 0.00000 0.00000 0.00000 0.00000 -0.02217 D106 3.10870 0.00000 0.00000 0.00000 0.00000 3.10870 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.106336D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927635 6.677165 2 9 0 -2.007184 10.812283 2.835667 3 9 0 2.411860 9.469686 -0.000254 4 8 0 1.072978 8.393453 4.471028 5 7 0 1.117290 11.169559 5.084519 6 7 0 2.151585 10.906406 5.915087 7 7 0 2.699977 12.550455 4.462607 8 7 0 -0.511365 7.358184 6.486193 9 7 0 3.789785 4.282012 11.978682 10 6 0 3.071509 11.759026 5.503607 11 6 0 1.464415 12.145021 4.227301 12 6 0 -0.104906 10.396112 5.145251 13 6 0 -0.064511 9.169013 4.193342 14 6 0 -1.365194 8.319387 4.372094 15 6 0 -1.373701 7.104175 3.433480 16 6 0 -1.499357 7.859262 5.800296 17 6 0 -2.209255 7.235654 8.040488 18 6 0 -0.890930 7.007123 7.765299 19 6 0 2.997869 4.744365 11.268497 20 6 0 0.109709 6.429039 8.681388 21 6 0 -0.108376 6.398538 10.064209 22 6 0 0.832843 5.843720 10.916366 23 6 0 2.017540 5.316284 10.389656 24 6 0 2.251315 5.349029 9.010575 25 6 0 1.300636 5.902674 8.167355 26 6 0 0.062357 9.652420 2.751273 27 6 0 1.187879 9.325572 1.997019 28 6 0 1.313109 9.799843 0.701462 29 6 0 0.352737 10.600412 0.105760 30 6 0 -0.775802 10.932650 0.846852 31 6 0 -0.899418 10.457761 2.141266 32 1 0 4.042487 11.816311 5.974906 33 1 0 0.795171 12.524368 3.468593 34 1 0 0.904881 7.946718 5.320349 35 1 0 -2.219822 8.956945 4.135778 36 1 0 -2.757766 7.022030 8.945707 37 1 0 -1.011557 6.825672 10.485806 38 1 0 0.658262 5.825577 11.985922 39 1 0 3.170050 4.940549 8.605500 40 1 0 1.475466 5.924348 7.098203 41 1 0 1.961238 8.705598 2.430010 42 1 0 0.485216 10.953990 -0.909459 43 1 0 -1.559169 11.555905 0.432587 44 1 0 -0.946182 11.045189 4.900584 45 1 0 -0.210396 10.061390 6.177540 46 1 0 -0.494473 6.482334 3.614599 47 1 0 -2.270262 6.502750 3.599896 48 1 0 -1.365003 7.426582 2.389905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904073 0.000000 3 F 8.727959 5.419683 0.000000 4 O 4.649236 4.244119 4.789911 0.000000 5 N 5.471769 3.866176 5.515468 2.843431 0.000000 6 N 5.993294 5.175621 6.092878 3.092512 1.352354 7 N 7.660521 5.274992 5.430587 4.464064 2.190558 8 N 2.553187 5.243531 7.421434 2.764564 4.375361 9 N 9.348876 12.642943 13.126521 8.980526 10.104950 10 C 7.268690 5.814409 5.997391 4.048139 2.083765 11 C 6.607257 3.970496 5.091884 3.779801 1.344189 12 C 4.096419 3.020933 5.802464 2.419221 1.447643 13 C 4.035575 2.884024 4.879453 1.404452 2.488580 14 C 2.848903 2.997881 5.891243 2.441303 3.846265 15 C 3.717713 3.809035 5.631753 2.953808 5.045623 16 C 1.733276 4.215121 7.178960 2.944354 4.279865 17 C 1.718019 6.318487 9.539347 4.985439 5.939635 18 C 2.539618 6.326653 8.790703 4.078121 5.342790 19 C 8.191634 11.531817 12.233430 7.951517 9.113796 20 C 3.986086 7.607004 9.482423 4.744885 6.035331 21 C 4.704326 8.679771 10.820210 6.054664 7.004442 22 C 6.078639 9.902024 11.610922 6.935502 7.902906 23 C 6.760641 10.171881 11.196270 6.737308 7.950834 24 C 6.292520 9.279625 9.909623 5.591464 7.111856 25 C 4.975499 7.966983 8.981549 4.463030 6.105536 26 C 5.265178 2.373901 3.622769 2.358795 2.976345 27 C 6.429379 3.622440 2.346912 2.646274 3.596933 28 C 7.599730 4.074827 1.344865 4.030536 4.596265 29 C 7.843493 3.614763 2.351546 4.944187 5.069172 30 C 6.923741 2.342259 3.608190 4.795849 4.647337 31 C 5.599873 1.354631 4.065336 3.685038 3.638201 32 H 8.069179 6.889225 6.623302 4.774473 3.125357 33 H 6.765676 3.344402 4.896699 4.259873 2.133187 34 H 4.127228 4.781760 5.735786 0.974256 3.238431 35 H 2.848820 2.275474 6.230742 3.357448 4.114862 36 H 2.453914 7.229245 10.618205 6.047987 6.864898 37 H 4.432358 8.683833 11.343194 6.555972 7.250879 38 H 6.777355 10.756347 12.650022 7.952333 8.740607 39 H 7.114992 9.724813 9.754329 5.780494 7.443903 40 H 4.914950 7.361383 7.989640 3.627743 5.629871 41 H 6.571685 4.511215 2.587097 2.247709 3.718840 42 H 8.877668 4.500901 2.596492 5.987609 6.031066 43 H 7.363062 2.555091 4.506521 5.765268 5.380815 44 H 4.130912 2.333206 6.146289 3.360541 2.075384 45 H 3.541873 3.867868 6.737320 2.709474 2.045845 46 H 4.208366 4.652256 5.517083 2.615865 5.169963 47 H 3.467288 4.384670 6.609543 3.938386 5.954723 48 H 4.613210 3.474777 4.914451 3.348084 5.237614 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472957 6.431741 0.000000 9 N 9.128717 11.227031 7.624313 0.000000 10 C 1.320052 1.359440 5.759329 9.917069 0.000000 11 C 2.203405 1.321498 5.649789 11.283535 2.088229 12 C 2.438196 3.602022 3.345496 9.962260 3.474992 13 C 3.300609 4.375962 2.955664 9.967442 4.273123 14 C 4.630468 5.868198 2.474339 10.036652 5.726759 15 C 5.748302 6.878657 3.182327 10.375291 6.761136 16 C 4.756852 6.436700 1.302944 8.885054 6.015729 17 C 6.083476 8.071487 2.305142 7.760274 7.401562 18 C 5.280587 7.384506 1.379647 6.862064 6.587622 19 C 8.206457 10.360691 6.482068 1.159855 9.079914 20 C 5.645218 7.872695 2.463315 5.387470 6.875995 21 C 6.530199 8.781279 3.726327 4.831206 7.723055 22 C 7.237587 9.493023 4.871030 3.508696 8.324688 23 C 7.161648 9.377039 5.079541 2.595298 8.154339 24 C 6.362109 8.529118 4.247541 3.509284 7.352524 25 C 5.552851 7.737978 2.868477 4.832041 6.672960 26 C 3.993379 4.276016 4.420667 11.308407 4.590003 27 C 4.333477 4.331909 5.187555 11.482204 4.665396 28 C 5.395314 4.861634 6.538617 12.796721 5.476401 29 C 6.089152 5.319241 7.208928 13.881706 6.153931 30 C 5.852973 5.269917 6.681984 13.747480 6.096726 31 C 4.873565 4.766932 5.351295 12.526103 5.363477 32 H 2.099289 2.151360 6.393268 9.637160 1.080835 33 H 3.231563 2.148728 6.123921 12.219893 3.147817 34 H 3.266150 5.015226 1.926477 8.129338 4.388799 35 H 5.106422 6.101193 3.316522 10.930761 6.141726 36 H 6.955197 8.969316 3.347914 7.718617 8.262422 37 H 6.895602 9.100964 4.065792 5.634871 8.113674 38 H 8.056045 10.295283 5.827858 3.491286 9.113176 39 H 6.623220 8.677281 4.887661 3.492292 7.491534 40 H 5.165055 7.235405 2.525458 5.645566 6.255681 41 H 4.126203 4.411362 4.937804 10.681237 4.472485 42 H 7.025204 6.026024 8.283639 14.884208 6.961639 43 H 6.652020 5.947312 7.440760 14.657188 6.870203 44 H 3.262613 3.968895 4.036983 10.875174 4.124929 45 H 2.522278 4.196035 2.737366 9.113501 3.755936 46 H 5.645023 6.909828 3.002241 9.651641 6.642895 47 H 6.656203 7.875423 3.486574 10.576384 7.732210 48 H 6.074741 6.861066 4.184848 11.331584 6.938865 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345951 1.553555 0.000000 14 C 4.760581 2.549291 1.563840 0.000000 15 C 5.839108 3.921332 2.560259 1.535516 0.000000 16 C 5.442976 2.968027 2.521217 1.506478 2.487522 17 C 7.220674 4.774849 4.810233 3.917146 4.684012 18 C 6.668065 4.355196 4.256245 3.668897 4.359719 19 C 10.329552 8.891772 8.888954 8.909404 9.277221 20 C 7.372013 5.318646 5.261213 4.931406 5.495166 21 C 8.340577 6.338514 6.491882 6.137542 6.787160 22 C 9.211345 7.410089 7.553931 7.334016 7.902606 23 C 9.214783 7.603500 7.587672 7.528119 7.942636 24 C 8.347720 6.779790 6.569708 6.589208 6.879336 25 C 7.383613 5.594608 5.322159 5.229833 5.568236 26 C 3.218305 2.512406 1.526217 2.538097 3.003534 27 C 3.605540 3.567732 2.533145 3.629266 3.682352 28 C 4.237251 4.702506 3.806443 4.778974 4.685028 29 C 4.539685 5.064350 4.351014 5.133806 5.126205 30 C 4.232712 4.383401 3.849071 4.427625 4.658900 31 C 3.575765 3.107889 2.562997 3.125089 3.625093 32 H 3.131873 4.461633 5.200922 6.636302 7.615653 33 H 1.080477 2.854960 3.538746 4.813041 5.838127 34 H 4.374195 2.655157 1.924545 2.488234 3.076051 35 H 4.872967 2.750110 2.166484 1.092115 2.154507 36 H 8.144643 5.732849 5.869253 4.953820 5.683928 37 H 8.578741 6.487803 6.781095 6.303469 7.067108 38 H 10.038997 8.262385 8.510304 8.263404 8.883015 39 H 8.601293 7.243054 6.914436 7.064468 7.216422 40 H 6.851202 5.129158 4.619264 4.608387 4.789566 41 H 3.912380 3.807797 2.725390 3.871176 3.833188 42 H 5.363179 6.108927 5.433868 6.185463 6.094076 43 H 4.887635 5.066478 4.698355 5.102195 5.371932 44 H 2.733848 1.090371 2.190336 2.808001 4.226909 45 H 3.309070 1.090316 2.180519 2.761842 4.198603 46 H 6.023178 4.220463 2.781736 2.169497 1.092031 47 H 6.795342 4.715417 3.510909 2.171545 1.092350 48 H 5.800457 4.242391 2.824842 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734911 6.613675 5.702213 0.000000 20 C 3.596570 2.537513 1.474679 4.227615 0.000000 21 C 4.716937 3.034781 2.503548 3.719592 1.400245 22 C 5.972917 4.411634 3.775464 2.453552 2.420878 23 C 6.316449 5.202727 4.266777 1.435443 2.792172 24 C 5.538474 4.939342 3.764796 2.453808 2.421005 25 C 4.155859 3.756629 2.486849 3.720130 1.399856 26 C 3.866640 6.243138 5.748635 10.259110 6.749717 27 C 4.882235 7.240980 6.555128 10.498753 7.364315 28 C 6.137909 8.534835 7.909163 11.834631 8.745839 29 C 6.585734 8.991402 8.551431 12.880090 9.539435 30 C 5.874169 8.214072 7.955371 12.694335 9.080011 31 C 4.527761 6.848246 6.598236 11.451554 7.747395 32 H 6.811811 8.020806 7.118456 8.895266 7.198229 33 H 5.697799 7.609159 7.193374 11.234716 8.049605 34 H 2.453234 4.195546 3.175776 7.072208 3.772562 35 H 2.120047 4.267285 4.329109 9.790088 5.699087 36 H 3.489722 1.079778 2.208769 6.611387 2.940053 37 H 4.822889 2.753570 2.729218 4.584751 2.161129 38 H 6.859531 5.077147 4.648624 2.675347 3.403678 39 H 6.179920 5.875684 4.633382 2.675759 3.403976 40 H 3.778627 4.023008 2.686494 4.593629 2.150926 41 H 4.904165 7.143614 6.283709 9.740884 6.905839 42 H 7.650927 10.059213 9.629277 13.898758 10.611340 43 H 6.517749 8.773104 8.654862 13.586045 9.854574 44 H 3.356429 5.095774 4.951326 9.788066 6.059556 45 H 2.579361 3.930750 3.508939 8.030041 4.423312 46 H 2.771821 4.805878 4.202487 8.590643 5.102963 47 H 2.697439 4.501081 4.416733 9.468504 5.611707 48 H 3.440353 5.716494 5.412536 10.249797 6.538549 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407578 1.386122 0.000000 26 C 8.005993 9.042599 8.998317 7.905034 6.702825 27 C 8.679133 9.581445 9.338045 8.132266 7.057052 28 C 10.062332 10.964754 10.698581 9.472662 8.421854 29 C 10.818460 11.820568 11.681272 10.510821 9.378516 30 C 10.293848 11.396494 11.419783 10.343434 9.121514 31 C 8.937341 10.064417 10.147875 9.122152 7.867833 32 H 7.956402 8.389976 8.114234 7.365414 6.877186 33 H 9.046787 10.005090 10.067363 9.182561 8.135152 34 H 5.091930 5.978561 5.818511 4.709420 3.527063 35 H 6.793375 8.061471 8.385741 7.534705 6.162452 36 H 2.942627 4.261969 5.272391 5.281480 4.281286 37 H 1.084400 2.133407 3.385694 3.873385 3.401967 38 H 2.146858 1.083862 2.157564 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395675 3.872704 3.390760 2.142452 1.083569 41 H 8.239346 9.026730 8.651392 7.392870 6.419494 42 H 11.896465 12.887430 12.720132 11.530038 10.419657 43 H 11.021405 12.176223 12.282872 11.252865 9.998207 44 H 6.996878 8.149224 8.469588 7.717658 6.493492 45 H 5.341637 6.429118 6.724705 6.024322 4.851546 46 H 6.461700 7.448853 7.319241 6.159569 4.928084 47 H 6.817034 7.974604 8.117499 7.145010 5.828643 48 H 7.844165 8.946313 8.938175 7.824784 6.542694 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384308 32 H 5.560187 5.493283 6.270954 7.038434 7.091806 33 H 3.049533 3.542887 3.917692 3.899487 3.446019 34 H 3.196782 3.609134 4.993480 5.876981 5.634950 35 H 2.758420 4.040124 4.998660 5.055699 4.099468 36 H 7.296784 8.316170 9.604990 10.031187 9.209375 37 H 8.304625 9.118471 10.487285 11.129030 10.480090 38 H 10.013919 10.597577 11.981763 12.807445 12.337651 39 H 8.132125 8.174927 9.462282 10.593247 10.567480 40 H 5.898406 6.137841 7.480916 8.486481 8.320498 41 H 2.146027 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752544 3.992743 4.928277 4.987520 4.058872 45 H 3.461352 4.469156 5.690071 6.121616 5.430932 46 H 3.332391 3.678433 4.770700 5.476156 5.248321 47 H 4.010198 4.743024 5.666771 5.989988 5.425558 48 H 2.668763 3.205890 3.956702 4.270966 3.875653 31 32 33 34 35 31 C 0.000000 32 H 6.400381 0.000000 33 H 2.984006 4.162694 0.000000 34 H 4.434794 5.024617 4.939223 0.000000 35 H 2.823826 7.125650 4.718244 3.491066 0.000000 36 H 7.845898 8.834831 8.538025 5.235766 5.212361 37 H 9.101428 8.414158 9.218497 5.622403 6.806254 38 H 10.990939 9.136421 10.836856 6.999280 8.928248 39 H 9.422659 7.413318 9.462673 4.996024 8.072210 40 H 7.124824 6.524310 7.562879 2.752510 5.623857 41 H 3.367017 5.155039 4.125697 3.169519 4.522620 42 H 3.386795 7.796939 4.661491 6.930391 6.062989 43 H 2.135598 7.884394 3.962092 6.556523 4.572163 44 H 2.821542 5.160971 2.696457 3.633615 2.562782 45 H 4.113803 4.605195 3.796818 2.539775 3.070242 46 H 4.258956 7.389613 6.179860 2.648055 3.061398 47 H 4.432711 8.586351 6.758255 3.889285 2.512527 48 H 3.076790 7.833448 5.640687 3.743049 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336601 0.000000 38 H 4.726907 2.457404 0.000000 39 H 6.291844 4.957325 4.303442 0.000000 40 H 4.747466 4.298084 4.956549 2.472128 0.000000 41 H 8.219350 8.790192 10.065174 7.333041 5.455579 42 H 11.095114 12.212101 13.878812 11.571700 9.507920 43 H 9.719356 11.123947 13.085611 11.529309 9.238716 44 H 5.985872 7.000236 8.945424 8.242354 6.075929 45 H 4.836274 5.447282 7.241131 6.598895 4.561235 46 H 5.816742 6.899185 8.475800 6.380825 4.040731 47 H 5.393052 7.007451 8.908437 7.556026 5.157827 48 H 6.714313 8.125862 9.936818 8.085832 5.700266 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475547 5.984465 4.538677 0.000000 45 H 4.538518 7.176780 6.087467 1.771965 0.000000 46 H 3.518049 6.436039 6.082754 4.762084 4.411237 47 H 4.911901 6.909449 6.005987 4.907009 4.852960 48 H 3.563898 5.172207 4.573850 4.424166 4.756208 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319167 0.0729738 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4791721939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4367160334 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000014 -0.000002 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 4.48D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2369 82. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001914 0.000001155 2 9 0.000000402 0.000001849 0.000001208 3 9 -0.000001571 -0.000000519 -0.000000680 4 8 -0.000000518 -0.000000373 -0.000000163 5 7 0.000001426 -0.000000428 0.000000080 6 7 0.000001761 -0.000001067 -0.000000334 7 7 0.000002135 -0.000001130 0.000000007 8 7 -0.000000443 0.000000449 0.000000334 9 7 -0.000000089 -0.000003087 -0.000002020 10 6 0.000002156 -0.000001997 -0.000000876 11 6 0.000001914 -0.000000525 -0.000000052 12 6 0.000000927 0.000000217 0.000000445 13 6 0.000000007 0.000000473 0.000000234 14 6 -0.000000622 0.000001197 0.000000759 15 6 -0.000001628 0.000001274 0.000000337 16 6 -0.000000310 0.000001341 0.000000564 17 6 0.000000379 0.000001281 0.000000713 18 6 -0.000000091 0.000000250 0.000000461 19 6 -0.000000008 -0.000002536 -0.000001530 20 6 -0.000000091 -0.000000214 -0.000000153 21 6 0.000000489 -0.000000366 -0.000000164 22 6 0.000000402 -0.000000997 -0.000000533 23 6 -0.000000123 -0.000001770 -0.000001107 24 6 -0.000000645 -0.000001749 -0.000001431 25 6 -0.000000427 -0.000001097 -0.000000673 26 6 -0.000000513 0.000000522 0.000000210 27 6 -0.000000886 -0.000000044 -0.000000261 28 6 -0.000001013 0.000000051 -0.000000148 29 6 -0.000000907 0.000000715 0.000000272 30 6 -0.000000279 0.000001365 0.000000746 31 6 0.000000062 0.000001230 0.000000868 32 1 0.000002258 -0.000002413 -0.000001016 33 1 0.000001629 0.000000016 0.000000375 34 1 -0.000000346 -0.000000248 -0.000000442 35 1 -0.000000289 0.000001806 0.000001106 36 1 0.000000469 0.000001464 0.000000962 37 1 0.000000922 0.000000143 0.000000326 38 1 0.000000863 -0.000001113 -0.000000474 39 1 -0.000000993 -0.000002306 -0.000001663 40 1 -0.000000955 -0.000000994 -0.000000765 41 1 -0.000001079 -0.000000592 -0.000000637 42 1 -0.000000995 0.000000821 0.000000279 43 1 -0.000000073 0.000001935 0.000001165 44 1 0.000001411 0.000000881 0.000000894 45 1 0.000001241 0.000000229 0.000000446 46 1 -0.000002081 0.000000783 0.000000001 47 1 -0.000001995 0.000001910 0.000000731 48 1 -0.000001925 0.000001448 0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003087 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000314 RMS 0.000000085 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 DE= 5.87D-11 DEPred=-1.11D-11 R=-5.30D+00 Trust test=-5.30D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00009 0.00171 0.00214 0.00363 0.00441 Eigenvalues --- 0.00756 0.00853 0.01046 0.01162 0.01363 Eigenvalues --- 0.01518 0.01644 0.01686 0.01787 0.01921 Eigenvalues --- 0.01952 0.01988 0.02087 0.02090 0.02135 Eigenvalues --- 0.02152 0.02174 0.02198 0.02224 0.02228 Eigenvalues --- 0.02277 0.02422 0.02524 0.02537 0.02585 Eigenvalues --- 0.02789 0.03251 0.03648 0.04019 0.04238 Eigenvalues --- 0.04468 0.04684 0.05028 0.05333 0.05489 Eigenvalues --- 0.05599 0.05620 0.06263 0.06521 0.07032 Eigenvalues --- 0.07320 0.08347 0.08813 0.09348 0.10947 Eigenvalues --- 0.11602 0.12718 0.13912 0.14185 0.14625 Eigenvalues --- 0.14976 0.15019 0.15402 0.15624 0.15678 Eigenvalues --- 0.15822 0.15941 0.16002 0.16156 0.16599 Eigenvalues --- 0.17065 0.17494 0.18858 0.19584 0.20241 Eigenvalues --- 0.20841 0.21234 0.21893 0.22040 0.22510 Eigenvalues --- 0.23043 0.23357 0.23619 0.23753 0.24245 Eigenvalues --- 0.24442 0.25260 0.25799 0.26081 0.26735 Eigenvalues --- 0.28204 0.28443 0.30016 0.30488 0.31328 Eigenvalues --- 0.32354 0.32553 0.32800 0.33378 0.33914 Eigenvalues --- 0.34259 0.34529 0.34641 0.34996 0.35078 Eigenvalues --- 0.35280 0.35375 0.35495 0.35512 0.35567 Eigenvalues --- 0.35619 0.35774 0.35979 0.36403 0.36801 Eigenvalues --- 0.37474 0.38728 0.38904 0.39991 0.40706 Eigenvalues --- 0.41563 0.42260 0.43169 0.44004 0.44554 Eigenvalues --- 0.45374 0.46291 0.46529 0.46892 0.47512 Eigenvalues --- 0.48117 0.48892 0.49346 0.50178 0.50916 Eigenvalues --- 0.52222 0.53442 0.54269 0.57181 0.59854 Eigenvalues --- 0.62945 0.66407 1.25845 Eigenvalue 1 is 9.32D-05 Eigenvector: D13 D9 D15 D16 D59 1 -0.20486 0.19224 -0.18782 -0.18499 0.18054 D65 D12 D58 D66 D67 1 -0.17453 -0.17293 0.17191 -0.16883 -0.16454 En-DIIS/RFO-DIIS IScMMF= 0 using points: 119 118 117 116 115 RFO step: Lambda=-4.57379401D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.36597 0.51811 0.02773 0.08875 -0.00056 Iteration 1 RMS(Cart)= 0.00001257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.116139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992897 7.927638 6.677164 2 9 0 -2.007180 10.812283 2.835671 3 9 0 2.411861 9.469688 -0.000255 4 8 0 1.072983 8.393451 4.471028 5 7 0 1.117288 11.169563 5.084516 6 7 0 2.151595 10.906409 5.915069 7 7 0 2.699957 12.550479 4.462602 8 7 0 -0.511361 7.358182 6.486193 9 7 0 3.789775 4.281999 11.978687 10 6 0 3.071507 11.759040 5.503588 11 6 0 1.464396 12.145037 4.227305 12 6 0 -0.104903 10.396108 5.145253 13 6 0 -0.064507 9.169012 4.193342 14 6 0 -1.365189 8.319384 4.372093 15 6 0 -1.373694 7.104171 3.433480 16 6 0 -1.499353 7.859260 5.800296 17 6 0 -2.209252 7.235657 8.040488 18 6 0 -0.890928 7.007123 7.765300 19 6 0 2.997861 4.744354 11.268501 20 6 0 0.109709 6.429037 8.681389 21 6 0 -0.108372 6.398550 10.064211 22 6 0 0.832845 5.843727 10.916370 23 6 0 2.017534 5.316276 10.389660 24 6 0 2.251305 5.349008 9.010577 25 6 0 1.300629 5.902657 8.167356 26 6 0 0.062360 9.652420 2.751274 27 6 0 1.187882 9.325572 1.997020 28 6 0 1.313111 9.799844 0.701463 29 6 0 0.352738 10.600414 0.105762 30 6 0 -0.775800 10.932651 0.846855 31 6 0 -0.899415 10.457762 2.141269 32 1 0 4.042491 11.816328 5.974876 33 1 0 0.795139 12.524388 3.468608 34 1 0 0.904887 7.946715 5.320348 35 1 0 -2.219818 8.956941 4.135775 36 1 0 -2.757763 7.022036 8.945708 37 1 0 -1.011547 6.825696 10.485808 38 1 0 0.658267 5.825595 11.985926 39 1 0 3.170034 4.940515 8.605502 40 1 0 1.475456 5.924322 7.098204 41 1 0 1.961241 8.705598 2.430009 42 1 0 0.485217 10.953993 -0.909458 43 1 0 -1.559167 11.555907 0.432590 44 1 0 -0.946184 11.045181 4.900592 45 1 0 -0.210385 10.061384 6.177543 46 1 0 -0.494467 6.482331 3.614601 47 1 0 -2.270255 6.502745 3.599896 48 1 0 -1.364994 7.426576 2.389905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904068 0.000000 3 F 8.727958 5.419683 0.000000 4 O 4.649236 4.244119 4.789911 0.000000 5 N 5.471766 3.866168 5.515467 2.843436 0.000000 6 N 5.993301 5.175613 6.092861 3.092509 1.352354 7 N 7.660518 5.274976 5.430595 4.464078 2.190559 8 N 2.553188 5.243530 7.421435 2.764566 4.375366 9 N 9.348875 12.642945 13.126531 8.980532 10.104965 10 C 7.268695 5.814396 5.997378 4.048144 2.083765 11 C 6.607248 3.970481 5.091899 3.779815 1.344189 12 C 4.096414 3.020933 5.802465 2.419220 1.447643 13 C 4.035573 2.884024 4.879453 1.404452 2.488581 14 C 2.848903 2.997882 5.891242 2.441303 3.846266 15 C 3.717714 3.809039 5.631752 2.953807 5.045624 16 C 1.733276 4.215120 7.178959 2.944355 4.279866 17 C 1.718019 6.318482 9.539346 4.985439 5.939634 18 C 2.539618 6.326650 8.790704 4.078122 5.342793 19 C 8.191633 11.531819 12.233439 7.951523 9.113811 20 C 3.986086 7.607003 9.482426 4.744888 6.035338 21 C 4.704326 8.679765 10.820210 6.054662 7.004440 22 C 6.078638 9.902019 11.610924 6.935502 7.902908 23 C 6.760640 10.171882 11.196278 6.737314 7.950847 24 C 6.292520 9.279631 9.909635 5.591475 7.111879 25 C 4.975499 7.966989 8.981560 4.463040 6.105557 26 C 5.265176 2.373901 3.622769 2.358795 2.976342 27 C 6.429377 3.622440 2.346913 2.646274 3.596932 28 C 7.599728 4.074827 1.344865 4.030536 4.596263 29 C 7.843490 3.614762 2.351546 4.944187 5.069167 30 C 6.923737 2.342259 3.608190 4.795849 4.647330 31 C 5.599869 1.354631 4.065336 3.685038 3.638193 32 H 8.069188 6.889212 6.623282 4.774476 3.125357 33 H 6.765660 3.344384 4.896732 4.259892 2.133187 34 H 4.127230 4.781761 5.735785 0.974256 3.238438 35 H 2.848819 2.275474 6.230739 3.357448 4.114861 36 H 2.453914 7.229239 10.618204 6.047988 6.864897 37 H 4.432358 8.683822 11.343188 6.555967 7.250867 38 H 6.777355 10.756340 12.650021 7.952332 8.740604 39 H 7.114992 9.724822 9.754347 5.780508 7.443934 40 H 4.914949 7.361393 7.989655 3.627760 5.629901 41 H 6.571684 4.511215 2.587097 2.247709 3.718842 42 H 8.877664 4.500901 2.596492 5.987609 6.031061 43 H 7.363057 2.555090 4.506521 5.765268 5.380807 44 H 4.130898 2.333207 6.146295 3.360541 2.075383 45 H 3.541873 3.867872 6.737319 2.709470 2.045846 46 H 4.208368 4.652260 5.517085 2.615865 5.169966 47 H 3.467291 4.384674 6.609542 3.938386 5.954724 48 H 4.613211 3.474784 4.914449 3.348082 5.237614 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472967 6.431752 0.000000 9 N 9.128740 11.227066 7.624314 0.000000 10 C 1.320052 1.359440 5.759342 9.917105 0.000000 11 C 2.203405 1.321498 5.649795 11.283559 2.088229 12 C 2.438197 3.602022 3.345493 9.962262 3.474992 13 C 3.300606 4.375966 2.955664 9.967446 4.273122 14 C 4.630469 5.868200 2.474338 10.036653 5.726761 15 C 5.748300 6.878662 3.182326 10.375289 6.761137 16 C 4.756859 6.436704 1.302944 8.885054 6.015736 17 C 6.083486 8.071489 2.305142 7.760273 7.401573 18 C 5.280599 7.384515 1.379647 6.862063 6.587636 19 C 8.206480 10.360724 6.482068 1.159855 9.079949 20 C 5.645235 7.872713 2.463316 5.387470 6.876017 21 C 6.530208 8.781286 3.726326 4.831206 7.723068 22 C 7.237599 9.493037 4.871029 3.508696 8.324707 23 C 7.161670 9.377069 5.079542 2.595298 8.154371 24 C 6.362139 8.529159 4.247543 3.509284 7.352566 25 C 5.552880 7.738014 2.868479 4.832041 6.672998 26 C 3.993368 4.276015 4.420668 11.308412 4.589994 27 C 4.333463 4.331915 5.187556 11.482211 4.665387 28 C 5.395298 4.861636 6.538618 12.796729 5.476387 29 C 6.089136 5.319233 7.208928 13.881713 6.153913 30 C 5.852959 5.269903 6.681983 13.747485 6.096709 31 C 4.873552 4.766920 5.351294 12.526106 5.363463 32 H 2.099290 2.151360 6.393284 9.637205 1.080834 33 H 3.231563 2.148729 6.123924 12.219913 3.147817 34 H 3.266154 5.015241 1.926480 8.129342 4.388809 35 H 5.106424 6.101190 3.316522 10.930762 6.141726 36 H 6.955208 8.969316 3.347914 7.718615 8.262432 37 H 6.895602 9.100957 4.065789 5.634871 8.113675 38 H 8.056054 10.295289 5.827857 3.491287 9.113189 39 H 6.623257 8.677336 4.887664 3.492292 7.491587 40 H 5.165091 7.235452 2.525461 5.645566 6.255727 41 H 4.126190 4.411377 4.937806 10.681246 4.472481 42 H 7.025187 6.026016 8.283639 14.884216 6.961620 43 H 6.652006 5.947294 7.440759 14.657192 6.870184 44 H 3.262615 3.968891 4.036975 10.875172 4.124929 45 H 2.522283 4.196035 2.737362 9.113498 3.755938 46 H 5.645021 6.909839 3.002240 9.651638 6.642899 47 H 6.656203 7.875427 3.486573 10.576380 7.732212 48 H 6.074736 6.861070 4.184847 11.331582 6.938862 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345957 1.553554 0.000000 14 C 4.760582 2.549291 1.563840 0.000000 15 C 5.839113 3.921332 2.560260 1.535516 0.000000 16 C 5.442977 2.968024 2.521216 1.506478 2.487522 17 C 7.220670 4.774843 4.810231 3.917145 4.684012 18 C 6.668068 4.355192 4.256244 3.668896 4.359718 19 C 10.329573 8.891773 8.888957 8.909405 9.277219 20 C 7.372022 5.318643 5.261214 4.931406 5.495165 21 C 8.340576 6.338504 6.491878 6.137540 6.787160 22 C 9.211349 7.410083 7.553929 7.334015 7.902605 23 C 9.214802 7.603502 7.587675 7.528120 7.942634 24 C 8.347751 6.779798 6.569716 6.589211 6.879333 25 C 7.383640 5.594616 5.322166 5.229835 5.568233 26 C 3.218309 2.512406 1.526217 2.538097 3.003536 27 C 3.605553 3.567732 2.533145 3.629265 3.682352 28 C 4.237261 4.702506 3.806443 4.778973 4.685029 29 C 4.539687 5.064351 4.351014 5.133806 5.126207 30 C 4.232706 4.383402 3.849071 4.427624 4.658902 31 C 3.575758 3.107889 2.562997 3.125089 3.625096 32 H 3.131873 4.461633 5.200920 6.636304 7.615653 33 H 1.080478 2.854959 3.538754 4.813041 5.838135 34 H 4.374209 2.655157 1.924545 2.488235 3.076050 35 H 4.872963 2.750112 2.166485 1.092115 2.154507 36 H 8.144636 5.732843 5.869251 4.953819 5.683929 37 H 8.578726 6.487786 6.781086 6.303465 7.067109 38 H 10.038994 8.262374 8.510300 8.263402 8.883015 39 H 8.601335 7.243068 6.914448 7.064471 7.216418 40 H 6.851240 5.129174 4.619277 4.608391 4.789561 41 H 3.912400 3.807798 2.725390 3.871175 3.833186 42 H 5.363180 6.108928 5.433868 6.185463 6.094078 43 H 4.887624 5.066479 4.698354 5.102195 5.371935 44 H 2.733842 1.090371 2.190336 2.807998 4.226907 45 H 3.309068 1.090316 2.180518 2.761845 4.198604 46 H 6.023188 4.220463 2.781737 2.169497 1.092031 47 H 6.795346 4.715417 3.510909 2.171545 1.092350 48 H 5.800462 4.242392 2.824842 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734911 6.613674 5.702212 0.000000 20 C 3.596570 2.537512 1.474679 4.227615 0.000000 21 C 4.716935 3.034782 2.503548 3.719592 1.400245 22 C 5.972916 4.411634 3.775463 2.453551 2.420878 23 C 6.316449 5.202726 4.266777 1.435443 2.792172 24 C 5.538475 4.939341 3.764796 2.453808 2.421004 25 C 4.155860 3.756628 2.486849 3.720129 1.399856 26 C 3.866639 6.243136 5.748635 10.259115 6.749719 27 C 4.882234 7.240979 6.555129 10.498760 7.364318 28 C 6.137908 8.534834 7.909164 11.834639 8.745842 29 C 6.585733 8.991400 8.551431 12.880096 9.539436 30 C 5.874167 8.214068 7.955370 12.694340 9.080011 31 C 4.527760 6.848242 6.598235 11.451557 7.747395 32 H 6.811820 8.020822 7.118475 8.895310 7.198256 33 H 5.697796 7.609148 7.193371 11.234734 8.049609 34 H 2.453236 4.195548 3.175779 7.072212 3.772566 35 H 2.120047 4.267284 4.329109 9.790089 5.699088 36 H 3.489722 1.079778 2.208768 6.611385 2.940052 37 H 4.822887 2.753571 2.729218 4.584751 2.161129 38 H 6.859529 5.077147 4.648624 2.675347 3.403678 39 H 6.179922 5.875682 4.633381 2.675759 3.403976 40 H 3.778629 4.023006 2.686494 4.593629 2.150926 41 H 4.904165 7.143614 6.283710 9.740892 6.905842 42 H 7.650926 10.059210 9.629277 13.898765 10.611342 43 H 6.517748 8.773100 8.654860 13.586049 9.854574 44 H 3.356420 5.095759 4.951315 9.788063 6.059548 45 H 2.579361 3.930746 3.508934 8.030038 4.423307 46 H 2.771821 4.805879 4.202486 8.590641 5.102961 47 H 2.697440 4.501083 4.416733 9.468501 5.611706 48 H 3.440353 5.716495 5.412536 10.249795 6.538548 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.005989 9.042597 8.998321 7.905043 6.702833 27 C 8.679131 9.581446 9.338051 8.132277 7.057062 28 C 10.062330 10.964754 10.698587 9.472673 8.421864 29 C 10.818457 11.820567 11.681277 10.510831 9.378525 30 C 10.293843 11.396491 11.419786 10.343443 9.121521 31 C 8.937336 10.064414 10.147878 9.122160 7.867840 32 H 7.956422 8.390002 8.114274 7.365464 6.877229 33 H 9.046779 10.005088 10.067377 9.182588 8.135175 34 H 5.091930 5.978562 5.818515 4.709429 3.527073 35 H 6.793374 8.061470 8.385742 7.534707 6.162454 36 H 2.942627 4.261969 5.272388 5.281476 4.281283 37 H 1.084400 2.133407 3.385695 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395674 3.872704 3.390760 2.142452 1.083569 41 H 8.239346 9.026732 8.651400 7.392882 6.419505 42 H 11.896462 12.887430 12.720138 11.530048 10.419666 43 H 11.021400 12.176220 12.282875 11.252873 9.998214 44 H 6.996862 8.149211 8.469584 7.717662 6.493495 45 H 5.341625 6.429108 6.724701 6.024325 4.851550 46 H 6.461700 7.448852 7.319239 6.159565 4.928080 47 H 6.817036 7.974605 8.117496 7.145004 5.828638 48 H 7.844164 8.946312 8.938173 7.824782 6.542692 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443014 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384308 32 H 5.560175 5.493268 6.270934 7.038411 7.091785 33 H 3.049546 3.542914 3.917720 3.899504 3.446022 34 H 3.196783 3.609134 4.993479 5.876980 5.634950 35 H 2.758418 4.040122 4.998658 5.055696 4.099466 36 H 7.296781 8.316169 9.604989 10.031184 9.209371 37 H 8.304616 9.118465 10.487278 11.129022 10.480080 38 H 10.013915 10.597575 11.981761 12.807442 12.337645 39 H 8.132138 8.174943 9.462298 10.593262 10.567493 40 H 5.898419 6.137857 7.480931 8.486494 8.320510 41 H 2.146027 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147681 1.083161 2.162233 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752546 3.992747 4.928282 4.987526 4.058877 45 H 3.461352 4.469155 5.690070 6.121617 5.430934 46 H 3.332395 3.678436 4.770703 5.476159 5.248326 47 H 4.010200 4.743024 5.666770 5.989988 5.425560 48 H 2.668765 3.205889 3.956701 4.270967 3.875657 31 32 33 34 35 31 C 0.000000 32 H 6.400365 0.000000 33 H 2.984005 4.162694 0.000000 34 H 4.434794 5.024626 4.939238 0.000000 35 H 2.823824 7.125651 4.718237 3.491067 0.000000 36 H 7.845894 8.834847 8.538010 5.235768 5.212360 37 H 9.101418 8.414167 9.218476 5.622399 6.806250 38 H 10.990933 9.136442 10.836848 6.999279 8.928246 39 H 9.422671 7.413378 9.462713 4.996036 8.072214 40 H 7.124836 6.524360 7.562914 2.752525 5.623861 41 H 3.367017 5.155029 4.125729 3.169519 4.522618 42 H 3.386795 7.796914 4.661507 6.930391 6.062987 43 H 2.135598 7.884372 3.962085 6.556523 4.572162 44 H 2.821545 5.160971 2.696449 3.633614 2.562780 45 H 4.113804 4.605199 3.796814 2.539771 3.070249 46 H 4.258960 7.389615 6.179875 2.648053 3.061398 47 H 4.432714 8.586353 6.758259 3.889284 2.512526 48 H 3.076795 7.833443 5.640696 3.743047 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.726908 2.457404 0.000000 39 H 6.291840 4.957326 4.303442 0.000000 40 H 4.747461 4.298084 4.956549 2.472129 0.000000 41 H 8.219350 8.790188 10.065173 7.333058 5.455596 42 H 11.095111 12.212093 13.878809 11.571716 9.507934 43 H 9.719351 11.123937 13.085605 11.529321 9.238728 44 H 5.985857 7.000212 8.945407 8.242364 6.075939 45 H 4.836270 5.447264 7.241117 6.598903 4.561245 46 H 5.816742 6.899185 8.475800 6.380820 4.040725 47 H 5.393054 7.007456 8.908439 7.556018 5.157818 48 H 6.714314 8.125862 9.936818 8.085829 5.700263 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475551 5.984472 4.538681 0.000000 45 H 4.538516 7.176781 6.087470 1.771965 0.000000 46 H 3.518050 6.436043 6.082759 4.762083 4.411235 47 H 4.911900 6.909450 6.005989 4.907006 4.852962 48 H 3.563895 5.172208 4.573855 4.424167 4.756210 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319169 0.0729737 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4788711858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4364150353 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000004 0.000002 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2738 2722. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3673 3512. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000151 0.000001891 0.000001211 2 9 0.000000393 0.000001862 0.000001294 3 9 -0.000001564 -0.000000558 -0.000000677 4 8 -0.000000354 -0.000000453 -0.000000356 5 7 0.000001488 -0.000000406 0.000000036 6 7 0.000001589 -0.000000924 -0.000000148 7 7 0.000002221 -0.000001429 -0.000000339 8 7 -0.000000524 0.000000425 0.000000259 9 7 0.000000013 -0.000003133 -0.000001921 10 6 0.000002131 -0.000001837 -0.000000662 11 6 0.000001777 -0.000000561 -0.000000175 12 6 0.000000875 0.000000429 0.000000500 13 6 -0.000000085 0.000000387 0.000000280 14 6 -0.000000537 0.000001345 0.000000622 15 6 -0.000001763 0.000001364 0.000000332 16 6 -0.000000267 0.000001237 0.000000524 17 6 0.000000289 0.000001230 0.000000932 18 6 -0.000000077 0.000000327 0.000000373 19 6 -0.000000318 -0.000002395 -0.000001813 20 6 -0.000000148 -0.000000237 -0.000000303 21 6 0.000000387 -0.000000432 -0.000000008 22 6 0.000000487 -0.000001126 -0.000000516 23 6 0.000000037 -0.000001797 -0.000001038 24 6 -0.000000587 -0.000001707 -0.000001176 25 6 -0.000000412 -0.000000973 -0.000000753 26 6 -0.000000415 0.000000402 0.000000250 27 6 -0.000000865 -0.000000038 -0.000000312 28 6 -0.000001096 0.000000196 -0.000000181 29 6 -0.000000859 0.000000677 0.000000268 30 6 -0.000000226 0.000001372 0.000000718 31 6 -0.000000057 0.000001253 0.000000703 32 1 0.000002269 -0.000002402 -0.000000970 33 1 0.000001775 -0.000000028 0.000000405 34 1 -0.000000449 -0.000000269 -0.000000322 35 1 -0.000000245 0.000001792 0.000001129 36 1 0.000000430 0.000001430 0.000000973 37 1 0.000000926 0.000000035 0.000000305 38 1 0.000000840 -0.000001181 -0.000000520 39 1 -0.000000973 -0.000002182 -0.000001656 40 1 -0.000000932 -0.000000940 -0.000000782 41 1 -0.000001058 -0.000000600 -0.000000594 42 1 -0.000001003 0.000000805 0.000000333 43 1 -0.000000081 0.000001919 0.000001187 44 1 0.000001454 0.000000849 0.000000962 45 1 0.000001203 0.000000253 0.000000378 46 1 -0.000001966 0.000000731 0.000000024 47 1 -0.000001963 0.000001936 0.000000725 48 1 -0.000001911 0.000001459 0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003133 RMS 0.000001076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000423 RMS 0.000000120 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 DE= -1.76D-10 DEPred=-1.12D-11 R= 1.58D+01 Trust test= 1.58D+01 RLast= 4.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00000 0.00008 0.00039 0.00098 0.00286 Eigenvalues --- 0.00416 0.00563 0.00696 0.00928 0.01038 Eigenvalues --- 0.01265 0.01402 0.01583 0.01728 0.01804 Eigenvalues --- 0.01832 0.01919 0.02012 0.02037 0.02105 Eigenvalues --- 0.02152 0.02158 0.02191 0.02215 0.02228 Eigenvalues --- 0.02265 0.02339 0.02398 0.02493 0.02586 Eigenvalues --- 0.02631 0.02888 0.03048 0.03856 0.04032 Eigenvalues --- 0.04311 0.04451 0.04780 0.04908 0.05122 Eigenvalues --- 0.05350 0.05558 0.05874 0.06154 0.06830 Eigenvalues --- 0.07558 0.08216 0.08620 0.09001 0.10051 Eigenvalues --- 0.10437 0.10962 0.13195 0.13822 0.14016 Eigenvalues --- 0.14385 0.14630 0.14983 0.15531 0.15560 Eigenvalues --- 0.15667 0.15798 0.15952 0.16042 0.16512 Eigenvalues --- 0.16825 0.17408 0.18339 0.18660 0.19795 Eigenvalues --- 0.20336 0.21090 0.21677 0.21988 0.22078 Eigenvalues --- 0.22370 0.22612 0.22876 0.23227 0.24083 Eigenvalues --- 0.24316 0.24999 0.25093 0.25743 0.26945 Eigenvalues --- 0.27017 0.28377 0.28533 0.29482 0.30206 Eigenvalues --- 0.30961 0.31763 0.32272 0.33236 0.33824 Eigenvalues --- 0.33975 0.34164 0.34464 0.34632 0.34915 Eigenvalues --- 0.35232 0.35276 0.35412 0.35446 0.35556 Eigenvalues --- 0.35589 0.35673 0.35885 0.35916 0.36336 Eigenvalues --- 0.36476 0.37097 0.38239 0.38706 0.39604 Eigenvalues --- 0.40625 0.41765 0.42567 0.42860 0.43902 Eigenvalues --- 0.44860 0.45187 0.45665 0.46321 0.47291 Eigenvalues --- 0.47789 0.48552 0.49084 0.49248 0.49923 Eigenvalues --- 0.50104 0.52335 0.53658 0.56232 0.59542 Eigenvalues --- 0.63067 0.64462 1.25333 Eigenvalue 1 is 5.05D-09 Eigenvector: D73 D64 D75 D63 D66 1 -0.30332 0.24971 -0.24880 0.23722 0.22418 D65 D74 D68 D67 D17 1 0.21169 -0.21139 0.19588 0.18339 -0.16649 Eigenvalue 2 is 7.93D-05 Eigenvector: D6 D5 D13 D7 D89 1 0.28153 0.22559 -0.20455 0.20336 -0.17396 D14 D111 D107 D47 D64 1 -0.16810 -0.16718 -0.14573 0.13863 -0.13688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 120 119 118 117 116 RFO step: Lambda=-9.64428993D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.07884 0.29448 0.41803 0.10927 0.09937 Iteration 1 RMS(Cart)= 0.00023648 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27541 R2 3.24659 0.00000 0.00000 0.00001 0.00001 3.24659 R3 2.55988 0.00000 0.00000 0.00001 0.00001 2.55989 R4 2.54143 0.00000 0.00000 -0.00001 -0.00001 2.54142 R5 2.65403 0.00000 0.00000 -0.00001 -0.00001 2.65402 R6 1.84108 0.00000 0.00000 0.00001 0.00001 1.84109 R7 2.55558 0.00000 0.00000 -0.00003 -0.00003 2.55555 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00001 0.00001 2.46222 R14 2.60716 0.00000 0.00000 -0.00001 -0.00001 2.60714 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 -0.00001 -0.00001 2.04179 R18 2.93579 0.00000 0.00000 0.00003 0.00003 2.93583 R19 2.06050 0.00000 0.00000 -0.00001 -0.00001 2.06049 R20 2.06040 0.00000 0.00000 -0.00001 -0.00001 2.06039 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00001 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00001 0.00001 2.90172 R24 2.84683 0.00000 0.00000 0.00002 0.00002 2.84685 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00001 0.00001 2.06365 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00001 0.00001 2.78675 R32 2.71259 0.00000 0.00000 -0.00001 -0.00001 2.71259 R33 2.64608 0.00000 0.00000 0.00001 0.00001 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 -0.00001 -0.00001 2.64398 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 -0.00001 -0.00001 2.63379 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61718 0.00000 0.00000 -0.00001 -0.00001 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00001 0.00001 1.56333 A2 1.86067 0.00000 0.00000 -0.00001 -0.00001 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00001 1.91280 A4 2.11294 0.00000 0.00000 -0.00003 -0.00003 2.11291 A5 2.25557 0.00000 0.00000 0.00002 0.00003 2.25560 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78571 0.00000 0.00000 -0.00001 -0.00001 1.78570 A8 1.95768 0.00000 0.00000 0.00001 0.00001 1.95769 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14436 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 -0.00002 -0.00002 1.95447 A16 1.90068 0.00000 0.00000 0.00002 0.00002 1.90070 A17 1.86025 0.00000 0.00000 0.00001 0.00001 1.86025 A18 1.93132 0.00000 0.00000 0.00002 0.00003 1.93135 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 -0.00003 -0.00002 1.89708 A21 1.91356 0.00000 0.00000 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0.00000 0.00000 0.00003 0.00003 3.13924 D87 -3.11601 0.00000 0.00000 -0.00004 -0.00004 -3.11606 D88 0.01591 0.00000 0.00000 0.00000 -0.00001 0.01591 D89 3.13799 0.00000 0.00000 0.00003 0.00003 3.13802 D90 0.00041 0.00000 0.00000 0.00001 0.00001 0.00042 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00604 D92 -3.13153 0.00000 0.00000 -0.00003 -0.00003 -3.13156 D93 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D94 0.00315 0.00000 0.00000 -0.00002 -0.00002 0.00313 D95 -0.00403 0.00000 0.00000 0.00000 0.00001 -0.00402 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D98 -3.13508 0.00000 0.00000 0.00001 0.00001 -3.13508 D99 3.13841 0.00000 0.00000 -0.00002 -0.00002 3.13839 D100 0.00334 0.00000 0.00000 0.00001 0.00001 0.00336 D101 -3.10964 0.00000 0.00000 -0.00005 -0.00005 -3.10968 D102 0.02718 0.00000 0.00000 -0.00004 -0.00004 0.02714 D103 0.00175 0.00000 0.00000 -0.00001 -0.00001 0.00174 D104 3.13857 0.00000 0.00000 -0.00001 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0.00071 D123 -0.00873 0.00000 0.00000 -0.00002 -0.00002 -0.00875 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001368 0.000006 NO RMS Displacement 0.000236 0.000004 NO Predicted change in Energy=-5.456120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992776 7.927910 6.677303 2 9 0 -2.007143 10.812254 2.835574 3 9 0 2.411888 9.469425 -0.000248 4 8 0 1.073051 8.393611 4.471117 5 7 0 1.117191 11.169809 5.084424 6 7 0 2.151513 10.906727 5.914957 7 7 0 2.699738 12.550866 4.462513 8 7 0 -0.511301 7.358258 6.486274 9 7 0 3.789549 4.281275 11.978566 10 6 0 3.071358 11.759431 5.503477 11 6 0 1.464207 12.145330 4.227229 12 6 0 -0.104948 10.396279 5.145233 13 6 0 -0.064458 9.169119 4.193380 14 6 0 -1.365108 8.319443 4.372142 15 6 0 -1.373557 7.104203 3.433553 16 6 0 -1.499275 7.859389 5.800376 17 6 0 -2.209136 7.235935 8.040638 18 6 0 -0.890848 7.007265 7.765398 19 6 0 2.997716 4.743805 11.268405 20 6 0 0.109757 6.429068 8.681458 21 6 0 -0.108354 6.398428 10.064278 22 6 0 0.832804 5.843431 10.916389 23 6 0 2.017460 5.315947 10.389635 24 6 0 2.251264 5.348832 9.010565 25 6 0 1.300656 5.902672 8.167391 26 6 0 0.062413 9.652418 2.751273 27 6 0 1.187940 9.325528 1.997050 28 6 0 1.313148 9.799655 0.701439 29 6 0 0.352736 10.600106 0.105648 30 6 0 -0.775803 10.932407 0.846712 31 6 0 -0.899386 10.457670 2.141183 32 1 0 4.042346 11.816775 5.974749 33 1 0 0.794902 12.524642 3.468566 34 1 0 0.904951 7.946914 5.320464 35 1 0 -2.219753 8.956971 4.135806 36 1 0 -2.757645 7.022369 8.945872 37 1 0 -1.011518 6.825560 10.485907 38 1 0 0.658194 5.825154 11.985937 39 1 0 3.169968 4.940313 8.605459 40 1 0 1.475512 5.924445 7.098247 41 1 0 1.961323 8.705627 2.430106 42 1 0 0.485190 10.953557 -0.909618 43 1 0 -1.559190 11.555591 0.432379 44 1 0 -0.946286 11.045271 4.900581 45 1 0 -0.210388 10.061600 6.177539 46 1 0 -0.494297 6.482404 3.614679 47 1 0 -2.270087 6.502735 3.599983 48 1 0 -1.364880 7.426584 2.389973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904059 0.000000 3 F 8.727906 5.419678 0.000000 4 O 4.649202 4.244105 4.789882 0.000000 5 N 5.471654 3.866088 5.515563 2.843478 0.000000 6 N 5.993181 5.175513 6.092888 3.092491 1.352338 7 N 7.660400 5.274886 5.430872 4.464186 2.190559 8 N 2.553176 5.243591 7.421391 2.764596 4.375511 9 N 9.348865 12.643165 13.126570 8.980671 10.105572 10 C 7.268572 5.814295 5.997501 4.048177 2.083753 11 C 6.607131 3.970398 5.092163 3.779931 1.344189 12 C 4.096295 3.020911 5.802543 2.419255 1.447643 13 C 4.035532 2.884017 4.879446 1.404449 2.488577 14 C 2.848923 2.997892 5.891177 2.441294 3.846264 15 C 3.717832 3.809023 5.631595 2.953812 5.045628 16 C 1.733275 4.215139 7.178904 2.944348 4.279879 17 C 1.718024 6.318509 9.539298 4.985424 5.939615 18 C 2.539614 6.326707 8.790652 4.078130 5.342903 19 C 8.191626 11.532013 12.233447 7.951638 9.114358 20 C 3.986085 7.607098 9.482383 4.744927 6.035578 21 C 4.704339 8.679943 10.820228 6.054744 7.004783 22 C 6.078648 9.902225 11.610956 6.935608 7.903353 23 C 6.760638 10.172053 11.196277 6.737416 7.951317 24 C 6.292513 9.279738 9.909583 5.591552 7.112277 25 C 4.975491 7.967045 8.981475 4.463073 6.105823 26 C 5.265151 2.373897 3.622760 2.358781 2.976344 27 C 6.429345 3.622434 2.346904 2.646257 3.596979 28 C 7.599694 4.074827 1.344860 4.030518 4.596333 29 C 7.843451 3.614766 2.351545 4.944168 5.069238 30 C 6.923710 2.342266 3.608189 4.795837 4.647364 31 C 5.599852 1.354634 4.065328 3.685029 3.638186 32 H 8.069064 6.889107 6.623370 4.774481 3.125344 33 H 6.765533 3.344309 4.897108 4.260034 2.133176 34 H 4.127184 4.781751 5.735754 0.974262 3.238489 35 H 2.848813 2.275496 6.230703 3.357435 4.114818 36 H 2.453915 7.229262 10.618155 6.047973 6.864867 37 H 4.432383 8.684042 11.343244 6.556059 7.251201 38 H 6.777372 10.756595 12.650091 7.952459 8.741104 39 H 7.114980 9.724904 9.754268 5.780581 7.444341 40 H 4.914943 7.361382 7.989513 3.627750 5.630073 41 H 6.571653 4.511209 2.587087 2.247689 3.718892 42 H 8.877621 4.500906 2.596491 5.987588 6.031147 43 H 7.363036 2.555104 4.506520 5.765259 5.380834 44 H 4.130714 2.333231 6.146442 3.360574 2.075390 45 H 3.541762 3.867885 6.737363 2.709479 2.045848 46 H 4.208509 4.652238 5.516875 2.615871 5.169992 47 H 3.467463 4.384680 6.609372 3.938383 5.954729 48 H 4.613304 3.474741 4.914299 3.348106 5.237603 6 7 8 9 10 6 N 0.000000 7 N 2.261270 0.000000 8 N 4.473099 6.431918 0.000000 9 N 9.129465 11.227862 7.624330 0.000000 10 C 1.320051 1.359441 5.759484 9.917932 0.000000 11 C 2.203396 1.321498 5.649954 11.284228 2.088221 12 C 2.438165 3.602029 3.345607 9.962671 3.474974 13 C 3.300550 4.376005 2.955715 9.967623 4.273103 14 C 4.630436 5.868227 2.474352 10.036681 5.726751 15 C 5.748276 6.878709 3.182317 10.375155 6.761140 16 C 4.756853 6.436734 1.302950 8.885076 6.015743 17 C 6.083461 8.071464 2.305136 7.760252 7.401542 18 C 5.280709 7.384637 1.379641 6.862064 6.587749 19 C 8.207135 10.361427 6.482078 1.159855 9.080684 20 C 5.645504 7.872986 2.463318 5.387468 6.876293 21 C 6.530591 8.781666 3.726359 4.831199 7.723459 22 C 7.238113 9.493558 4.871060 3.508689 8.325250 23 C 7.162229 9.377651 5.079556 2.595293 8.154981 24 C 6.362620 8.529666 4.247541 3.509277 7.353094 25 C 5.553196 7.738349 2.868462 4.832036 6.673339 26 C 3.993310 4.276076 4.420696 11.308566 4.589976 27 C 4.333435 4.332072 5.187553 11.482313 4.665424 28 C 5.395297 4.861838 6.538605 12.796822 5.476458 29 C 6.089145 5.319413 7.208920 13.881840 6.153983 30 C 5.852943 5.269991 6.682003 13.747660 6.096727 31 C 4.873501 4.766943 5.351335 12.526295 5.363434 32 H 2.099289 2.151359 6.393413 9.638126 1.080834 33 H 3.231543 2.148725 6.124072 12.220520 3.147803 34 H 3.266164 5.015348 1.926500 8.129461 4.388860 35 H 5.106358 6.101165 3.316534 10.930816 6.141674 36 H 6.955179 8.969271 3.347910 7.718587 8.262392 37 H 6.895960 9.101309 4.065839 5.634862 8.114035 38 H 8.056624 10.295874 5.827900 3.491275 9.113797 39 H 6.623757 8.677883 4.887653 3.492286 7.492155 40 H 5.165296 7.235695 2.525423 5.645555 6.255963 41 H 4.126160 4.411552 4.937791 10.681310 4.472527 42 H 7.025215 6.026226 8.283622 14.884334 6.961716 43 H 6.651993 5.947354 7.440788 14.657391 6.870194 44 H 3.262593 3.968906 4.037041 10.875552 4.124921 45 H 2.522254 4.196022 2.737503 9.113922 3.755909 46 H 5.645017 6.909914 3.002244 9.651472 6.642926 47 H 6.656184 7.875469 3.486535 10.576139 7.732217 48 H 6.074696 6.861109 4.184848 11.331471 6.938853 11 12 13 14 15 11 C 0.000000 12 C 2.522728 0.000000 13 C 3.346011 1.553572 0.000000 14 C 4.760613 2.549299 1.563841 0.000000 15 C 5.839160 3.921350 2.560265 1.535523 0.000000 16 C 5.443005 2.968025 2.521216 1.506487 2.487562 17 C 7.220644 4.774805 4.810223 3.917172 4.684099 18 C 6.668180 4.355263 4.256271 3.668912 4.359735 19 C 10.330168 8.892144 8.889111 8.909425 9.277091 20 C 7.372268 5.318811 5.261281 4.931424 5.495137 21 C 8.340921 6.338756 6.492003 6.137600 6.787148 22 C 9.211811 7.410401 7.554080 7.334072 7.902557 23 C 9.215303 7.603824 7.587812 7.528145 7.942540 24 C 8.348182 6.780063 6.569813 6.589207 6.879224 25 C 7.383929 5.594789 5.322216 5.229818 5.568152 26 C 3.218397 2.512446 1.526220 2.538082 3.003485 27 C 3.605732 3.567790 2.533146 3.629232 3.682267 28 C 4.237475 4.702580 3.806445 4.778927 4.684900 29 C 4.539880 5.064429 4.351014 5.133750 5.126049 30 C 4.232814 4.383465 3.849075 4.427587 4.658777 31 C 3.575802 3.107929 2.563002 3.125075 3.625024 32 H 3.131865 4.461609 5.200884 6.636282 7.615643 33 H 1.080470 2.854973 3.538840 4.813086 5.838202 34 H 4.374314 2.655182 1.924541 2.488225 3.076069 35 H 4.872940 2.750082 2.166476 1.092115 2.154521 36 H 8.144591 5.732794 5.869240 4.953843 5.684018 37 H 8.579057 6.488043 6.781231 6.303557 7.067136 38 H 10.039514 8.262736 8.510481 8.263480 8.882976 39 H 8.601790 7.243329 6.914533 7.064447 7.216277 40 H 6.851444 5.129271 4.619272 4.608339 4.789468 41 H 3.912586 3.807847 2.725390 3.871149 3.833131 42 H 5.363393 6.109013 5.433867 6.185398 6.093898 43 H 4.887699 5.066539 4.698361 5.102162 5.371812 44 H 2.733863 1.090364 2.190364 2.807988 4.226908 45 H 3.309064 1.090313 2.180528 2.761874 4.198645 46 H 6.023262 4.220499 2.781744 2.169511 1.092035 47 H 6.795385 4.715433 3.510915 2.171553 1.092350 48 H 5.800500 4.242403 2.824855 2.173981 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431331 0.000000 18 C 2.226568 1.365991 0.000000 19 C 7.734928 6.613660 5.702213 0.000000 20 C 3.596585 2.537508 1.474682 4.227613 0.000000 21 C 4.716982 3.034768 2.503563 3.719593 1.400251 22 C 5.972960 4.411621 3.775477 2.453556 2.420885 23 C 6.316471 5.202716 4.266783 1.435438 2.792175 24 C 5.538479 4.939341 3.764799 2.453790 2.421007 25 C 4.155852 3.756634 2.486848 3.720117 1.399856 26 C 3.866634 6.243134 5.748651 10.259241 6.749764 27 C 4.882210 7.240959 6.555115 10.498833 7.364323 28 C 6.137875 8.534810 7.909143 11.834701 8.745839 29 C 6.585697 8.991380 8.551420 12.880191 9.539450 30 C 5.874151 8.214069 7.955387 12.694484 9.080061 31 C 4.527762 6.848255 6.598270 11.451718 7.747464 32 H 6.811818 8.020787 7.118582 8.896120 7.198535 33 H 5.697822 7.609107 7.193467 11.235270 8.049825 34 H 2.453218 4.195519 3.175773 7.072310 3.772594 35 H 2.120041 4.267294 4.329120 9.790134 5.699111 36 H 3.489734 1.079778 2.208773 6.611368 2.940053 37 H 4.822956 2.753549 2.729239 4.584754 2.161134 38 H 6.859588 5.077132 4.648642 2.675356 3.403687 39 H 6.179913 5.875685 4.633382 2.675737 3.403978 40 H 3.778602 4.023027 2.686495 4.593608 2.150928 41 H 4.904139 7.143585 6.283682 9.740928 6.905825 42 H 7.650882 10.059185 9.629257 13.898850 10.611347 43 H 6.517737 8.773111 8.654890 13.586216 9.854639 44 H 3.356378 5.095664 4.951337 9.788401 6.059668 45 H 2.579382 3.930715 3.509029 8.030429 4.423504 46 H 2.771884 4.805996 4.202523 8.590483 5.102937 47 H 2.697479 4.501191 4.416733 9.468277 5.611637 48 H 3.440383 5.716567 5.412553 10.249688 6.538530 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407636 1.399686 0.000000 24 C 2.789223 2.426690 1.399135 0.000000 25 C 2.414387 2.789155 2.407576 1.386123 0.000000 26 C 8.006101 9.042732 8.998431 7.905104 6.702848 27 C 8.679197 9.581530 9.338111 8.132291 7.057036 28 C 10.062393 10.964836 10.698637 9.472669 8.421821 29 C 10.818550 11.820683 11.681354 10.510844 9.378494 30 C 10.293978 11.396652 11.419909 10.343498 9.121527 31 C 8.937484 10.064587 10.148018 9.122239 7.867870 32 H 7.956824 8.390578 8.114933 7.366033 6.877584 33 H 9.047087 10.005502 10.067826 9.182973 8.135431 34 H 5.091990 5.978647 5.818604 4.709505 3.527109 35 H 6.793448 8.061547 8.385786 7.534716 6.162443 36 H 2.942597 4.261942 5.272377 5.281485 4.281303 37 H 1.084398 2.133405 3.385692 3.873385 3.401968 38 H 2.146862 1.083862 2.157563 3.408459 3.872992 39 H 3.873197 3.408571 2.157003 1.083982 2.147643 40 H 3.395679 3.872705 3.390754 2.142448 1.083567 41 H 8.239376 9.026778 8.651426 7.392874 6.419461 42 H 11.896549 12.887538 12.720205 11.530047 10.419621 43 H 11.021558 12.176406 12.283018 11.252942 9.998231 44 H 6.997074 8.149493 8.469867 7.717883 6.493621 45 H 5.341908 6.429455 6.725049 6.024612 4.851747 46 H 6.461682 7.448788 7.319124 6.159438 4.927994 47 H 6.816970 7.974484 8.117321 7.144824 5.828507 48 H 7.844165 8.946282 8.938099 7.824692 6.542626 26 27 28 29 30 26 C 0.000000 27 C 1.393743 0.000000 28 C 2.405792 1.385309 0.000000 29 C 2.825196 2.428892 1.384948 0.000000 30 C 2.443016 2.785969 2.380745 1.390395 0.000000 31 C 1.394883 2.378960 2.720506 2.394055 1.384306 32 H 5.560135 5.493272 6.270972 7.038456 7.091786 33 H 3.049708 3.543187 3.918051 3.899817 3.446222 34 H 3.196773 3.609119 4.993462 5.876962 5.634941 35 H 2.758416 4.040109 4.998638 5.055667 4.099448 36 H 7.296776 8.316147 9.604964 10.031163 9.209370 37 H 8.304759 9.118560 10.487379 11.129158 10.480259 38 H 10.014087 10.597694 11.981883 12.807605 12.337857 39 H 8.132179 8.174938 9.462268 10.593245 10.567519 40 H 5.898374 6.137774 7.480826 8.486393 8.320444 41 H 2.146025 1.081636 2.146000 3.402897 3.867498 42 H 3.908174 3.404857 2.147675 1.083160 2.162231 43 H 3.410122 3.868863 3.377282 2.162214 1.083387 44 H 2.752641 3.992859 4.928426 4.987686 4.059021 45 H 3.461379 4.469184 5.690118 6.121679 5.430995 46 H 3.332325 3.678314 4.770532 5.475969 5.248182 47 H 4.010158 4.742942 5.666640 5.989827 5.425438 48 H 2.668716 3.205817 3.956570 4.270783 3.875495 31 32 33 34 35 31 C 0.000000 32 H 6.400322 0.000000 33 H 2.984114 4.162682 0.000000 34 H 4.434790 5.024655 4.939355 0.000000 35 H 2.823825 7.125593 4.718223 3.491047 0.000000 36 H 7.845904 8.834805 8.537944 5.235740 5.212365 37 H 9.101605 8.414530 9.218772 5.622463 6.806359 38 H 10.991154 9.137089 10.837317 6.999378 8.928350 39 H 9.422725 7.414001 9.463121 4.996113 8.072202 40 H 7.124799 6.524602 7.563096 2.752532 5.623812 41 H 3.367015 5.155035 4.125992 3.169501 4.522609 42 H 3.386789 7.796987 4.661837 6.930369 6.062951 43 H 2.135599 7.884370 3.962227 6.556517 4.572148 44 H 2.821658 5.160960 2.696468 3.633620 2.562731 45 H 4.113850 4.605162 3.796804 2.539774 3.070248 46 H 4.258876 7.389626 6.179970 2.648092 3.061415 47 H 4.432654 8.586346 6.758313 3.889290 2.512552 48 H 3.076696 7.833422 5.640764 3.743082 2.474031 36 37 38 39 40 36 H 0.000000 37 H 2.336536 0.000000 38 H 4.726868 2.457406 0.000000 39 H 6.291855 4.957326 4.303439 0.000000 40 H 4.747502 4.298090 4.956550 2.472122 0.000000 41 H 8.219320 8.790243 10.065246 7.333035 5.455504 42 H 11.095084 12.212226 13.878969 11.571682 9.507818 43 H 9.719360 11.124143 13.085848 11.529358 9.238670 44 H 5.985745 7.000434 8.945739 8.242584 6.075994 45 H 4.836229 5.447550 7.241506 6.599181 4.561361 46 H 5.816866 6.899206 8.475741 6.380656 4.040632 47 H 5.393168 7.007436 8.908321 7.555803 5.157691 48 H 6.714388 8.125900 9.936798 8.085708 5.700184 41 42 43 44 45 41 H 0.000000 42 H 4.287880 0.000000 43 H 4.950477 2.518510 0.000000 44 H 4.475641 5.984642 4.538822 0.000000 45 H 4.538529 7.176852 6.087539 1.771941 0.000000 46 H 3.517955 6.435827 6.082620 4.762099 4.411292 47 H 4.911841 6.909259 6.005867 4.906998 4.853006 48 H 3.563873 5.172001 4.573689 4.424168 4.756240 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771164 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319171 0.0729700 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4660292905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4235734847 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000386 0.000048 -0.000037 Rot= 1.000000 -0.000001 -0.000004 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3605 3438. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2803 2684. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001898 0.000003449 0.000002378 2 9 0.000001030 0.000001035 -0.000001317 3 9 0.000002187 0.000000318 -0.000003085 4 8 -0.000001653 0.000000320 0.000011081 5 7 -0.000008434 0.000001733 0.000000742 6 7 0.000012292 -0.000002087 0.000004545 7 7 0.000001369 -0.000004925 0.000001157 8 7 0.000001271 0.000003509 -0.000008588 9 7 0.000001201 -0.000003523 -0.000002829 10 6 0.000007268 -0.000000042 0.000000711 11 6 0.000000093 -0.000001839 0.000000543 12 6 0.000007493 -0.000009701 -0.000007859 13 6 -0.000005371 0.000003023 -0.000001959 14 6 -0.000002308 0.000001379 0.000004743 15 6 -0.000000866 0.000001050 0.000006514 16 6 0.000004700 -0.000005271 0.000003220 17 6 -0.000003710 0.000000222 -0.000004970 18 6 0.000001296 0.000001684 0.000005366 19 6 -0.000000551 -0.000002470 0.000004129 20 6 0.000000109 -0.000001369 0.000002086 21 6 0.000002303 -0.000001613 -0.000004169 22 6 -0.000000438 -0.000001708 -0.000002242 23 6 -0.000000136 -0.000002337 -0.000002884 24 6 -0.000001426 0.000001482 -0.000004393 25 6 -0.000000386 -0.000003102 0.000000233 26 6 -0.000002754 0.000005807 0.000002094 27 6 0.000002316 -0.000001418 0.000001692 28 6 -0.000004887 -0.000003497 0.000001162 29 6 -0.000001017 0.000003387 -0.000000917 30 6 0.000000081 0.000001256 0.000000162 31 6 -0.000000771 0.000001654 0.000006357 32 1 0.000002322 -0.000002091 -0.000000702 33 1 -0.000001124 0.000001837 -0.000004028 34 1 0.000001819 0.000000413 -0.000005917 35 1 -0.000000961 0.000000799 -0.000000748 36 1 0.000000493 0.000002200 0.000001379 37 1 0.000000319 0.000001306 0.000000824 38 1 0.000000817 -0.000000056 -0.000000322 39 1 -0.000001234 -0.000002193 -0.000001519 40 1 -0.000001555 -0.000000518 -0.000001581 41 1 -0.000002038 -0.000000287 -0.000001670 42 1 -0.000001074 0.000001198 -0.000000492 43 1 -0.000000149 0.000001870 0.000001339 44 1 -0.000000734 0.000003308 -0.000004225 45 1 0.000002791 -0.000001438 0.000002560 46 1 -0.000003865 0.000002911 0.000000317 47 1 -0.000002421 0.000001952 0.000001448 48 1 -0.000001808 0.000002382 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012292 RMS 0.000003263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000013383 RMS 0.000002152 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 DE= 3.30D-09 DEPred=-5.46D-11 R=-6.06D+01 Trust test=-6.06D+01 RLast= 5.70D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00000 0.00009 0.00079 0.00100 0.00269 Eigenvalues --- 0.00437 0.00686 0.00804 0.00847 0.01039 Eigenvalues --- 0.01306 0.01551 0.01616 0.01701 0.01800 Eigenvalues --- 0.01825 0.01908 0.01946 0.02082 0.02126 Eigenvalues --- 0.02128 0.02165 0.02207 0.02224 0.02233 Eigenvalues --- 0.02256 0.02342 0.02395 0.02435 0.02499 Eigenvalues --- 0.02576 0.02881 0.03234 0.03598 0.03794 Eigenvalues --- 0.04197 0.04515 0.04696 0.04848 0.05053 Eigenvalues --- 0.05363 0.05581 0.05877 0.06126 0.06613 Eigenvalues --- 0.07407 0.07558 0.08743 0.09095 0.09754 Eigenvalues --- 0.10496 0.11079 0.12759 0.13874 0.14194 Eigenvalues --- 0.14417 0.14819 0.14961 0.15479 0.15582 Eigenvalues --- 0.15726 0.15826 0.15944 0.16043 0.16407 Eigenvalues --- 0.16887 0.17235 0.18205 0.18684 0.19683 Eigenvalues --- 0.20377 0.20654 0.21808 0.21957 0.22157 Eigenvalues --- 0.22370 0.22588 0.22861 0.23514 0.23714 Eigenvalues --- 0.24278 0.25026 0.25162 0.25626 0.26397 Eigenvalues --- 0.27601 0.27975 0.28714 0.29566 0.30020 Eigenvalues --- 0.30964 0.31609 0.32447 0.33259 0.33327 Eigenvalues --- 0.33647 0.34128 0.34453 0.34577 0.34695 Eigenvalues --- 0.35140 0.35260 0.35398 0.35442 0.35486 Eigenvalues --- 0.35547 0.35636 0.35920 0.36022 0.36194 Eigenvalues --- 0.36379 0.37294 0.37766 0.38353 0.39421 Eigenvalues --- 0.39933 0.41377 0.42416 0.42869 0.44344 Eigenvalues --- 0.45021 0.45106 0.45718 0.46294 0.47178 Eigenvalues --- 0.48008 0.48288 0.48900 0.49621 0.49829 Eigenvalues --- 0.50528 0.52047 0.54250 0.55555 0.59504 Eigenvalues --- 0.62465 0.64516 1.25546 Eigenvalue 1 is 1.90D-07 Eigenvector: D15 D31 D30 D58 D59 1 -0.20451 -0.20297 -0.20179 0.19394 0.19173 D55 D16 D57 D56 D32 1 0.18526 -0.18419 0.18376 0.18305 -0.18237 Eigenvalue 2 is 9.05D-05 Eigenvector: D6 D13 D7 D5 D73 1 -0.24574 0.23586 -0.21692 -0.20554 -0.18566 D64 D66 D75 D68 D14 1 0.17856 0.15816 -0.15654 0.15191 0.14256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 121 120 119 118 117 RFO step: Lambda=-2.24129779D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00567 0.16273 0.42144 0.33999 0.07016 Iteration 1 RMS(Cart)= 0.00023877 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27541 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 -0.00001 0.00000 -0.00001 3.24659 R3 2.55989 0.00000 -0.00001 0.00000 -0.00001 2.55988 R4 2.54142 0.00000 0.00001 0.00000 0.00001 2.54143 R5 2.65402 0.00000 0.00001 0.00000 0.00001 2.65403 R6 1.84109 -0.00001 -0.00001 0.00000 -0.00001 1.84108 R7 2.55555 0.00001 0.00003 0.00000 0.00003 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46222 -0.00001 -0.00001 0.00000 -0.00001 2.46221 R14 2.60714 0.00000 0.00001 0.00000 0.00001 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04179 0.00001 0.00001 0.00000 0.00002 2.04181 R18 2.93583 -0.00001 -0.00003 0.00000 -0.00003 2.93579 R19 2.06049 0.00000 0.00001 0.00000 0.00001 2.06050 R20 2.06039 0.00000 0.00001 0.00000 0.00001 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90172 -0.00001 -0.00001 0.00000 -0.00001 2.90171 R24 2.84685 -0.00001 -0.00002 0.00000 -0.00002 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06365 0.00000 -0.00001 0.00000 -0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78675 0.00000 -0.00001 0.00000 -0.00001 2.78674 R32 2.71259 0.00000 0.00001 0.00000 0.00001 2.71259 R33 2.64609 0.00000 -0.00001 0.00000 -0.00001 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64398 0.00000 0.00001 0.00000 0.00001 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63379 0.00000 0.00001 0.00000 0.00001 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00001 0.00000 0.00001 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00001 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 -0.00001 0.00000 -0.00001 1.56332 A2 1.86067 0.00000 0.00001 0.00000 0.00001 1.86067 A3 1.91280 0.00000 0.00000 0.00000 -0.00001 1.91280 A4 2.11291 0.00001 0.00003 0.00000 0.00003 2.11294 A5 2.25560 -0.00001 -0.00002 0.00000 -0.00002 2.25557 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78570 0.00001 0.00001 0.00000 0.00001 1.78571 A8 1.95769 0.00000 -0.00001 0.00000 -0.00001 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14436 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95447 0.00000 0.00002 0.00000 0.00002 1.95449 A16 1.90070 0.00000 -0.00002 0.00000 -0.00002 1.90068 A17 1.86025 0.00000 -0.00001 0.00000 -0.00001 1.86025 A18 1.93135 0.00000 -0.00002 0.00000 -0.00002 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89708 0.00000 0.00002 0.00000 0.00003 1.89710 A21 1.91358 0.00000 -0.00003 0.00000 -0.00003 1.91356 A22 1.92944 0.00000 0.00001 0.00000 0.00001 1.92945 A23 1.86961 0.00000 0.00002 0.00000 0.00002 1.86962 A24 1.91501 0.00000 0.00001 0.00000 0.00001 1.91502 A25 1.90811 0.00000 -0.00003 0.00000 -0.00003 1.90809 A26 1.92751 0.00000 0.00002 0.00000 0.00002 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92662 0.00000 0.00001 0.00000 0.00001 1.92663 A29 1.88488 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91487 0.00000 -0.00003 0.00000 -0.00003 1.91484 A31 1.90224 0.00000 -0.00001 0.00000 -0.00001 1.90223 A32 1.88992 0.00000 0.00002 0.00000 0.00002 1.88994 A33 1.92284 0.00000 -0.00001 0.00000 -0.00001 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98475 0.00001 0.00002 0.00000 0.00002 1.98477 A40 2.14638 0.00000 -0.00002 0.00000 -0.00002 2.14636 A41 2.15196 0.00000 0.00000 0.00000 0.00000 2.15197 A42 1.92594 0.00000 0.00001 0.00000 0.00001 1.92595 A43 2.10974 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24728 0.00000 -0.00001 0.00000 -0.00001 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 -0.00001 0.00000 -0.00001 2.08175 A47 2.20843 0.00000 0.00001 0.00000 0.00001 2.20844 A48 2.11338 0.00000 -0.00001 0.00000 -0.00001 2.11337 A49 2.09042 0.00000 0.00000 0.00000 0.00001 2.09043 A50 2.07938 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 -0.00001 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09186 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09286 0.00000 0.00001 0.00000 0.00001 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09158 0.00000 0.00001 0.00000 0.00001 2.09159 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06891 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07604 0.00000 -0.00001 0.00000 -0.00001 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10252 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08162 0.00000 0.00001 0.00000 0.00001 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 -0.00001 0.00000 -0.00001 2.08327 A81 2.08376 0.00000 0.00001 0.00000 0.00001 2.08378 A82 2.05170 0.00000 -0.00001 0.00000 -0.00001 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14145 0.00000 0.00003 0.00000 0.00003 3.14149 A85 3.14191 0.00000 0.00000 0.00000 0.00000 3.14191 D1 0.00026 0.00000 -0.00001 0.00000 -0.00001 0.00025 D2 3.12764 0.00000 -0.00001 0.00000 -0.00001 3.12763 D3 0.00805 0.00000 0.00003 0.00000 0.00002 0.00807 D4 -3.11304 0.00000 -0.00003 0.00000 -0.00004 -3.11308 D5 1.26404 0.00000 0.00001 0.00000 0.00001 1.26405 D6 -0.84943 0.00000 0.00002 0.00000 0.00001 -0.84941 D7 -2.95040 0.00000 -0.00002 0.00000 -0.00003 -2.95043 D8 0.00508 0.00000 0.00001 0.00000 0.00001 0.00509 D9 3.08670 0.00000 -0.00005 0.00000 -0.00005 3.08665 D10 -0.00609 0.00000 -0.00001 0.00000 -0.00001 -0.00610 D11 -3.14017 0.00000 -0.00002 0.00000 -0.00002 -3.14019 D12 -3.08135 0.00000 0.00006 0.00000 0.00006 -3.08129 D13 0.06776 0.00000 0.00005 0.00000 0.00005 0.06780 D14 -1.58281 0.00000 -0.00004 0.00000 -0.00003 -1.58284 D15 2.55871 0.00000 -0.00001 0.00000 0.00000 2.55871 D16 0.51501 0.00000 -0.00002 0.00000 -0.00002 0.51499 D17 1.48582 0.00000 -0.00011 0.00000 -0.00011 1.48571 D18 -0.65584 0.00000 -0.00008 0.00000 -0.00008 -0.65592 D19 -2.69955 0.00000 -0.00010 0.00000 -0.00010 -2.69964 D20 -0.00261 0.00000 -0.00001 0.00000 -0.00001 -0.00262 D21 3.13201 0.00000 -0.00002 0.00000 -0.00002 3.13200 D22 -0.00087 0.00000 0.00001 0.00000 0.00001 -0.00087 D23 -3.13536 0.00000 0.00001 0.00000 0.00001 -3.13535 D24 0.00413 0.00000 0.00000 0.00000 0.00000 0.00414 D25 3.13786 0.00000 0.00001 0.00000 0.00001 3.13788 D26 -0.00851 0.00000 -0.00001 0.00000 -0.00001 -0.00852 D27 -3.13584 0.00000 -0.00001 0.00000 -0.00001 -3.13584 D28 0.01512 0.00000 0.00003 0.00000 0.00003 0.01515 D29 -3.13637 0.00000 0.00006 0.00000 0.00006 -3.13631 D30 0.95251 0.00000 -0.00005 0.00000 -0.00005 0.95246 D31 3.07466 0.00000 -0.00005 0.00000 -0.00006 3.07461 D32 -1.09223 0.00000 -0.00004 0.00000 -0.00004 -1.09227 D33 3.07667 0.00000 -0.00008 0.00000 -0.00008 3.07659 D34 -1.08436 0.00000 -0.00008 -0.00001 -0.00008 -1.08444 D35 1.03193 0.00000 -0.00007 0.00000 -0.00007 1.03186 D36 -1.11137 0.00000 -0.00006 0.00000 -0.00006 -1.11144 D37 1.01078 0.00000 -0.00006 0.00000 -0.00006 1.01072 D38 3.12707 0.00000 -0.00005 0.00000 -0.00005 3.12702 D39 -1.04223 0.00000 0.00002 0.00000 0.00002 -1.04222 D40 1.08959 0.00000 -0.00002 0.00000 -0.00002 1.08957 D41 -3.13051 0.00000 0.00002 0.00000 0.00002 -3.13049 D42 3.12833 0.00000 0.00004 0.00000 0.00004 3.12837 D43 -1.02303 0.00000 0.00001 0.00000 0.00001 -1.02303 D44 1.04005 0.00000 0.00004 0.00000 0.00004 1.04010 D45 1.02375 0.00000 0.00005 0.00000 0.00005 1.02381 D46 -3.12761 0.00000 0.00002 0.00000 0.00002 -3.12759 D47 -1.06453 0.00000 0.00006 0.00000 0.00006 -1.06447 D48 -0.02883 0.00000 -0.00001 0.00000 -0.00001 -0.02884 D49 -3.13854 0.00000 0.00002 0.00000 0.00003 -3.13851 D50 2.04346 0.00000 -0.00005 0.00000 -0.00005 2.04341 D51 -1.06625 0.00000 -0.00001 0.00000 -0.00001 -1.06626 D52 -2.13103 0.00000 -0.00004 0.00000 -0.00004 -2.13107 D53 1.04244 0.00000 -0.00001 0.00000 -0.00001 1.04244 D54 1.00699 0.00000 0.00001 0.00000 0.00001 1.00701 D55 3.10347 0.00000 0.00001 0.00000 0.00001 3.10349 D56 -1.08919 0.00000 0.00002 0.00000 0.00001 -1.08917 D57 -1.13160 0.00000 0.00002 0.00000 0.00002 -1.13158 D58 0.96488 0.00000 0.00002 0.00000 0.00002 0.96490 D59 3.05540 0.00000 0.00002 0.00000 0.00002 3.05543 D60 3.08495 0.00000 0.00002 0.00000 0.00002 3.08497 D61 -1.10176 0.00000 0.00002 0.00000 0.00002 -1.10174 D62 0.98877 0.00000 0.00002 0.00000 0.00002 0.98879 D63 2.36952 0.00000 0.00013 0.00001 0.00014 2.36966 D64 -0.78764 0.00000 0.00013 0.00000 0.00014 -0.78750 D65 -1.76472 0.00000 0.00012 0.00001 0.00013 -1.76460 D66 1.36130 0.00000 0.00012 0.00000 0.00012 1.36143 D67 0.30953 0.00000 0.00010 0.00001 0.00011 0.30963 D68 -2.84763 0.00000 0.00010 0.00000 0.00011 -2.84753 D69 -0.01462 0.00000 -0.00004 0.00000 -0.00004 -0.01466 D70 3.13771 0.00000 -0.00007 0.00000 -0.00006 3.13765 D71 3.10440 0.00000 0.00003 0.00000 0.00003 3.10443 D72 -0.02645 0.00000 0.00000 0.00000 0.00000 -0.02645 D73 2.83215 0.00000 -0.00018 0.00000 -0.00018 2.83197 D74 -0.30729 0.00000 -0.00012 0.00000 -0.00013 -0.30741 D75 -0.32067 0.00000 -0.00015 0.00000 -0.00015 -0.32082 D76 2.82307 0.00000 -0.00009 0.00000 -0.00010 2.82298 D77 3.13250 0.00000 0.00007 0.00000 0.00006 3.13257 D78 -0.02760 0.00000 0.00003 0.00000 0.00003 -0.02757 D79 -0.01123 0.00000 0.00001 0.00000 0.00001 -0.01122 D80 3.11185 0.00000 -0.00002 0.00000 -0.00002 3.11183 D81 -3.13613 0.00000 -0.00008 0.00000 -0.00008 -3.13621 D82 -0.00107 0.00000 -0.00005 0.00000 -0.00005 -0.00112 D83 0.00757 0.00000 -0.00003 0.00000 -0.00003 0.00755 D84 -3.14055 0.00000 0.00001 0.00000 0.00000 -3.14054 D85 0.00727 0.00000 0.00001 0.00000 0.00000 0.00728 D86 3.13924 0.00000 -0.00003 0.00000 -0.00003 3.13920 D87 -3.11606 0.00000 0.00004 0.00000 0.00004 -3.11602 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13802 0.00000 -0.00003 0.00000 -0.00004 3.13799 D90 0.00042 0.00000 -0.00001 0.00000 -0.00001 0.00041 D91 0.00604 0.00000 0.00000 0.00000 0.00000 0.00604 D92 -3.13156 0.00000 0.00003 0.00000 0.00003 -3.13153 D93 3.14156 0.00000 0.00002 0.00000 0.00002 3.14159 D94 0.00313 0.00000 0.00002 0.00000 0.00003 0.00315 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00004 0.00000 0.00002 0.00000 0.00002 -0.00002 D98 -3.13508 0.00000 -0.00001 0.00000 -0.00001 -3.13509 D99 3.13839 0.00000 0.00002 0.00000 0.00002 3.13841 D100 0.00336 0.00000 -0.00001 0.00000 -0.00001 0.00334 D101 -3.10968 0.00000 0.00005 0.00000 0.00005 -3.10964 D102 0.02714 0.00000 0.00004 0.00000 0.00004 0.02718 D103 0.00174 0.00000 0.00001 0.00000 0.00001 0.00175 D104 3.13856 0.00000 0.00001 0.00000 0.00001 3.13857 D105 -0.02210 0.00000 -0.00006 0.00000 -0.00007 -0.02217 D106 3.10875 0.00000 -0.00006 0.00000 -0.00006 3.10869 D107 -3.13277 0.00000 -0.00003 0.00000 -0.00003 -3.13280 D108 -0.00191 0.00000 -0.00002 0.00000 -0.00002 -0.00193 D109 3.13921 0.00000 -0.00003 0.00000 -0.00003 3.13918 D110 -0.00044 0.00000 0.00002 0.00000 0.00002 -0.00043 D111 0.00242 0.00000 -0.00003 0.00000 -0.00003 0.00239 D112 -3.13723 0.00000 0.00002 0.00000 0.00002 -3.13721 D113 -3.14044 0.00000 0.00001 0.00000 0.00002 -3.14043 D114 0.00058 0.00000 0.00003 0.00000 0.00003 0.00061 D115 -0.00080 0.00000 -0.00003 0.00000 -0.00003 -0.00083 D116 3.14023 0.00000 -0.00002 0.00000 -0.00002 3.14021 D117 0.00066 0.00000 0.00002 0.00000 0.00002 0.00069 D118 3.14114 0.00000 0.00002 0.00000 0.00002 3.14116 D119 -3.14036 0.00000 0.00001 0.00000 0.00001 -3.14035 D120 0.00012 0.00000 0.00001 0.00000 0.00001 0.00013 D121 3.13175 0.00000 0.00001 0.00000 0.00001 3.13177 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00875 0.00000 0.00002 0.00000 0.00002 -0.00873 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001379 0.000006 NO RMS Displacement 0.000239 0.000004 NO Predicted change in Energy=-3.443246D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927632 6.677163 2 9 0 -2.007183 10.812283 2.835666 3 9 0 2.411861 9.469690 -0.000256 4 8 0 1.072981 8.393453 4.471027 5 7 0 1.117288 11.169562 5.084517 6 7 0 2.151588 10.906405 5.915078 7 7 0 2.699969 12.550466 4.462607 8 7 0 -0.511361 7.358187 6.486196 9 7 0 3.789782 4.282005 11.978686 10 6 0 3.071508 11.759029 5.503598 11 6 0 1.464407 12.145031 4.227303 12 6 0 -0.104906 10.396111 5.145249 13 6 0 -0.064509 9.169013 4.193340 14 6 0 -1.365192 8.319386 4.372094 15 6 0 -1.373699 7.104174 3.433479 16 6 0 -1.499352 7.859262 5.800297 17 6 0 -2.209252 7.235654 8.040489 18 6 0 -0.890927 7.007124 7.765302 19 6 0 2.997866 4.744358 11.268502 20 6 0 0.109711 6.429040 8.681392 21 6 0 -0.108374 6.398543 10.064213 22 6 0 0.832843 5.843721 10.916371 23 6 0 2.017537 5.316278 10.389661 24 6 0 2.251311 5.349017 9.010579 25 6 0 1.300635 5.902667 8.167359 26 6 0 0.062357 9.652419 2.751271 27 6 0 1.187879 9.325572 1.997016 28 6 0 1.313110 9.799844 0.701460 29 6 0 0.352737 10.600414 0.105758 30 6 0 -0.775801 10.932651 0.846851 31 6 0 -0.899416 10.457762 2.141265 32 1 0 4.042489 11.816312 5.974893 33 1 0 0.795156 12.524382 3.468601 34 1 0 0.904885 7.946721 5.320349 35 1 0 -2.219821 8.956943 4.135778 36 1 0 -2.757764 7.022030 8.945706 37 1 0 -1.011553 6.825681 10.485810 38 1 0 0.658262 5.825582 11.985927 39 1 0 3.170042 4.940530 8.605504 40 1 0 1.475466 5.924339 7.098208 41 1 0 1.961239 8.705598 2.430005 42 1 0 0.485216 10.953993 -0.909461 43 1 0 -1.559167 11.555908 0.432587 44 1 0 -0.946183 11.045187 4.900583 45 1 0 -0.210395 10.061389 6.177539 46 1 0 -0.494471 6.482333 3.614595 47 1 0 -2.270259 6.502748 3.599898 48 1 0 -1.365004 7.426579 2.389904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904075 0.000000 3 F 8.727961 5.419683 0.000000 4 O 4.649236 4.244119 4.789912 0.000000 5 N 5.471769 3.866172 5.515469 2.843433 0.000000 6 N 5.993296 5.175616 6.092870 3.092508 1.352354 7 N 7.660521 5.274987 5.430592 4.464069 2.190559 8 N 2.553187 5.243533 7.421438 2.764566 4.375360 9 N 9.348876 12.642948 13.126530 8.980533 10.104961 10 C 7.268692 5.814403 5.997384 4.048137 2.083766 11 C 6.607256 3.970491 5.091893 3.779808 1.344190 12 C 4.096419 3.020932 5.802464 2.419221 1.447643 13 C 4.035575 2.884024 4.879453 1.404452 2.488581 14 C 2.848902 2.997883 5.891245 2.441302 3.846265 15 C 3.717712 3.809037 5.631756 2.953809 5.045624 16 C 1.733277 4.215123 7.178961 2.944353 4.279863 17 C 1.718019 6.318487 9.539349 4.985440 5.939635 18 C 2.539618 6.326655 8.790707 4.078123 5.342791 19 C 8.191634 11.531823 12.233440 7.951525 9.113807 20 C 3.986087 7.607007 9.482429 4.744890 6.035335 21 C 4.704327 8.679773 10.820216 6.054668 7.004445 22 C 6.078640 9.902027 11.610930 6.935507 7.902911 23 C 6.760641 10.171887 11.196281 6.737317 7.950845 24 C 6.292520 9.279633 9.909635 5.591475 7.111871 25 C 4.975499 7.966990 8.981560 4.463039 6.105547 26 C 5.265178 2.373900 3.622770 2.358795 2.976346 27 C 6.429379 3.622439 2.346912 2.646275 3.596935 28 C 7.599731 4.074827 1.344865 4.030537 4.596266 29 C 7.843494 3.614762 2.351546 4.944188 5.069172 30 C 6.923742 2.342259 3.608190 4.795849 4.647335 31 C 5.599875 1.354631 4.065336 3.685038 3.638197 32 H 8.069181 6.889219 6.623291 4.774469 3.125357 33 H 6.765673 3.344397 4.896718 4.259884 2.133188 34 H 4.127230 4.781760 5.735786 0.974256 3.238431 35 H 2.848819 2.275476 6.230744 3.357448 4.114861 36 H 2.453913 7.229245 10.618207 6.047989 6.864898 37 H 4.432360 8.683834 11.343198 6.555975 7.250878 38 H 6.777356 10.756349 12.650028 7.952338 8.740611 39 H 7.114992 9.724823 9.754344 5.780506 7.443923 40 H 4.914950 7.361393 7.989652 3.627754 5.629885 41 H 6.571686 4.511215 2.587096 2.247711 3.718844 42 H 8.877669 4.500901 2.596492 5.987610 6.031065 43 H 7.363064 2.555090 4.506520 5.765268 5.380811 44 H 4.130912 2.333205 6.146290 3.360541 2.075382 45 H 3.541873 3.867868 6.737320 2.709473 2.045846 46 H 4.208367 4.652257 5.517084 2.615867 5.169966 47 H 3.467285 4.384673 6.609547 3.938386 5.954722 48 H 4.613208 3.474779 4.914456 3.348087 5.237616 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472954 6.431742 0.000000 9 N 9.128730 11.227047 7.624314 0.000000 10 C 1.320052 1.359440 5.759328 9.917085 0.000000 11 C 2.203405 1.321499 5.649790 11.283549 2.088229 12 C 2.438196 3.602023 3.345494 9.962266 3.474991 13 C 3.300606 4.375965 2.955665 9.967448 4.273121 14 C 4.630465 5.868199 2.474340 10.036655 5.726758 15 C 5.748299 6.878661 3.182332 10.375295 6.761134 16 C 4.756849 6.436700 1.302944 8.885055 6.015727 17 C 6.083478 8.071487 2.305141 7.760274 7.401564 18 C 5.280588 7.384508 1.379647 6.862064 6.587624 19 C 8.206470 10.360707 6.482069 1.159855 9.079930 20 C 5.645224 7.872702 2.463316 5.387470 6.876001 21 C 6.530204 8.781283 3.726328 4.831207 7.723061 22 C 7.237595 9.493031 4.871030 3.508697 8.324697 23 C 7.161661 9.377055 5.079543 2.595298 8.154355 24 C 6.362125 8.529138 4.247543 3.509283 7.352543 25 C 5.552862 7.737994 2.868479 4.832040 6.672974 26 C 3.993374 4.276020 4.420669 11.308414 4.590000 27 C 4.333472 4.331916 5.187558 11.482212 4.665393 28 C 5.395307 4.861638 6.538621 12.796730 5.476395 29 C 6.089146 5.319242 7.208931 13.881714 6.153925 30 C 5.852967 5.269914 6.681987 13.747487 6.096719 31 C 4.873558 4.766929 5.351297 12.526109 5.363471 32 H 2.099289 2.151359 6.393267 9.637177 1.080834 33 H 3.231564 2.148730 6.123923 12.219906 3.147818 34 H 3.266145 5.015228 1.926480 8.129344 4.388796 35 H 5.106420 6.101193 3.316523 10.930763 6.141724 36 H 6.955200 8.969316 3.347913 7.718618 8.262426 37 H 6.895604 9.100963 4.065792 5.634872 8.113676 38 H 8.056053 10.295288 5.827858 3.491289 9.113184 39 H 6.623240 8.677308 4.887664 3.492290 7.491559 40 H 5.165067 7.235424 2.525462 5.645564 6.255696 41 H 4.126199 4.411372 4.937808 10.681247 4.472484 42 H 7.025197 6.026024 8.283642 14.884217 6.961632 43 H 6.652012 5.947307 7.440763 14.657194 6.870195 44 H 3.262613 3.968893 4.036981 10.875180 4.124929 45 H 2.522280 4.196035 2.737362 9.113506 3.755937 46 H 5.645021 6.909834 3.002249 9.651647 6.642896 47 H 6.656199 7.875426 3.486577 10.576384 7.732208 48 H 6.074739 6.861073 4.184853 11.331589 6.938865 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345956 1.553555 0.000000 14 C 4.760583 2.549289 1.563840 0.000000 15 C 5.839113 3.921332 2.560259 1.535516 0.000000 16 C 5.442976 2.968025 2.521216 1.506478 2.487524 17 C 7.220673 4.774848 4.810234 3.917146 4.684013 18 C 6.668067 4.355196 4.256247 3.668899 4.359722 19 C 10.329565 8.891778 8.888961 8.909407 9.277224 20 C 7.372018 5.318648 5.261218 4.931409 5.495170 21 C 8.340580 6.338515 6.491885 6.137544 6.787164 22 C 9.211352 7.410093 7.553936 7.334019 7.902610 23 C 9.214797 7.603508 7.587680 7.528123 7.942640 24 C 8.347739 6.779800 6.569717 6.589213 6.879340 25 C 7.383628 5.594616 5.322167 5.229837 5.568241 26 C 3.218311 2.512406 1.526217 2.538097 3.003534 27 C 3.605551 3.567733 2.533145 3.629267 3.682352 28 C 4.237259 4.702506 3.806443 4.778976 4.685030 29 C 4.539690 5.064350 4.351015 5.133808 5.126207 30 C 4.232712 4.383401 3.849071 4.427627 4.658902 31 C 3.575764 3.107888 2.562997 3.125091 3.625095 32 H 3.131873 4.461632 5.200919 6.636299 7.615650 33 H 1.080478 2.854960 3.538753 4.813044 5.838135 34 H 4.374199 2.655155 1.924545 2.488235 3.076054 35 H 4.872967 2.750109 2.166485 1.092115 2.154508 36 H 8.144642 5.732849 5.869254 4.953819 5.683928 37 H 8.578739 6.487802 6.781097 6.303471 7.067113 38 H 10.039001 8.262386 8.510308 8.263406 8.883019 39 H 8.601318 7.243067 6.914447 7.064473 7.216425 40 H 6.851220 5.129168 4.619274 4.608392 4.789571 41 H 3.912393 3.807800 2.725392 3.871177 3.833188 42 H 5.363183 6.108927 5.433868 6.185465 6.094079 43 H 4.887631 5.066477 4.698355 5.102197 5.371935 44 H 2.733844 1.090371 2.190336 2.808000 4.226909 45 H 3.309070 1.090316 2.180518 2.761840 4.198602 46 H 6.023185 4.220465 2.781737 2.169498 1.092030 47 H 6.795346 4.715415 3.510908 2.171545 1.092350 48 H 5.800464 4.242392 2.824844 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734912 6.613675 5.702213 0.000000 20 C 3.596571 2.537512 1.474679 4.227616 0.000000 21 C 4.716938 3.034782 2.503548 3.719592 1.400245 22 C 5.972918 4.411635 3.775464 2.453552 2.420878 23 C 6.316451 5.202727 4.266777 1.435443 2.792173 24 C 5.538476 4.939341 3.764796 2.453807 2.421005 25 C 4.155860 3.756628 2.486849 3.720129 1.399857 26 C 3.866640 6.243139 5.748638 10.259117 6.749722 27 C 4.882235 7.240982 6.555132 10.498762 7.364320 28 C 6.137910 8.534837 7.909167 11.834641 8.745845 29 C 6.585736 8.991404 8.551435 12.880099 9.539440 30 C 5.874170 8.214073 7.955374 12.694343 9.080015 31 C 4.527763 6.848247 6.598239 11.451560 7.747399 32 H 6.811808 8.020809 7.118458 8.895283 7.198235 33 H 5.697799 7.609156 7.193375 11.234729 8.049609 34 H 2.453234 4.195548 3.175780 7.072215 3.772568 35 H 2.120047 4.267284 4.329110 9.790091 5.699089 36 H 3.489722 1.079778 2.208769 6.611388 2.940053 37 H 4.822891 2.753572 2.729219 4.584751 2.161129 38 H 6.859532 5.077147 4.648624 2.675349 3.403678 39 H 6.179922 5.875683 4.633382 2.675759 3.403976 40 H 3.778630 4.023007 2.686495 4.593627 2.150926 41 H 4.904166 7.143616 6.283713 9.740895 6.905846 42 H 7.650929 10.059214 9.629281 13.898768 10.611345 43 H 6.517751 8.773105 8.654865 13.586052 9.854578 44 H 3.356427 5.095772 4.951325 9.788072 6.059558 45 H 2.579357 3.930749 3.508938 8.030047 4.423313 46 H 2.771825 4.805882 4.202493 8.590650 5.102970 47 H 2.697441 4.501080 4.416734 9.468504 5.611708 48 H 3.440355 5.716495 5.412540 10.249802 6.538554 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414384 2.789152 2.407577 1.386122 0.000000 26 C 8.005996 9.042604 8.998325 7.905044 6.702834 27 C 8.679138 9.581452 9.338054 8.132277 7.057062 28 C 10.062336 10.964761 10.698590 9.472674 8.421864 29 C 10.818464 11.820574 11.681281 10.510832 9.378526 30 C 10.293851 11.396499 11.419791 10.343444 9.121522 31 C 8.937343 10.064421 10.147882 9.122161 7.867841 32 H 7.956408 8.389986 8.114250 7.365434 6.877199 33 H 9.046788 10.005095 10.067376 9.182579 8.135167 34 H 5.091935 5.978567 5.818519 4.709430 3.527073 35 H 6.793376 8.061473 8.385744 7.534709 6.162455 36 H 2.942628 4.261971 5.272390 5.281478 4.281285 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083863 2.157564 3.408462 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147641 40 H 3.395674 3.872703 3.390759 2.142451 1.083569 41 H 8.239352 9.026739 8.651404 7.392883 6.419505 42 H 11.896470 12.887436 12.720142 11.530049 10.419667 43 H 11.021408 12.176228 12.282880 11.252875 9.998215 44 H 6.996878 8.149226 8.469594 7.717667 6.493499 45 H 5.341637 6.429121 6.724711 6.024330 4.851552 46 H 6.461707 7.448860 7.319248 6.159575 4.928091 47 H 6.817036 7.974606 8.117500 7.145010 5.828644 48 H 7.844170 8.946318 8.938181 7.824790 6.542701 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405794 1.385310 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378963 2.720508 2.394061 1.384308 32 H 5.560181 5.493276 6.270945 7.038425 7.091797 33 H 3.049546 3.542906 3.917710 3.899500 3.446025 34 H 3.196782 3.609135 4.993481 5.876981 5.634951 35 H 2.758420 4.040125 4.998662 5.055701 4.099471 36 H 7.296784 8.316171 9.604992 10.031188 9.209376 37 H 8.304627 9.118474 10.487288 11.129033 10.480092 38 H 10.013923 10.597582 11.981769 12.807450 12.337654 39 H 8.132137 8.174942 9.462296 10.593261 10.567493 40 H 5.898416 6.137853 7.480928 8.486492 8.320508 41 H 2.146028 1.081634 2.146000 3.402901 3.867497 42 H 3.908179 3.404864 2.147681 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752544 3.992744 4.928278 4.987521 4.058872 45 H 3.461352 4.469157 5.690071 6.121616 5.430931 46 H 3.332391 3.678433 4.770701 5.476156 5.248323 47 H 4.010199 4.743025 5.666773 5.989991 5.425562 48 H 2.668765 3.205893 3.956706 4.270969 3.875657 31 32 33 34 35 31 C 0.000000 32 H 6.400374 0.000000 33 H 2.984010 4.162695 0.000000 34 H 4.434794 5.024612 4.939230 0.000000 35 H 2.823828 7.125648 4.718244 3.491066 0.000000 36 H 7.845899 8.834835 8.538021 5.235769 5.212358 37 H 9.101429 8.414161 9.218493 5.622407 6.806254 38 H 10.990942 9.136431 10.836858 6.999285 8.928248 39 H 9.422671 7.413343 9.462699 4.996035 8.072215 40 H 7.124834 6.524323 7.562898 2.752521 5.623862 41 H 3.367017 5.155034 4.125717 3.169521 4.522621 42 H 3.386795 7.796929 4.661503 6.930392 6.062992 43 H 2.135598 7.884384 3.962091 6.556524 4.572167 44 H 2.821541 5.160971 2.696452 3.633614 2.562781 45 H 4.113802 4.605197 3.796816 2.539772 3.070241 46 H 4.258957 7.389611 6.179871 2.648061 3.061398 47 H 4.432714 8.586347 6.758261 3.889287 2.512526 48 H 3.076794 7.833446 5.640698 3.743054 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.726909 2.457403 0.000000 39 H 6.291842 4.957326 4.303442 0.000000 40 H 4.747464 4.298084 4.956549 2.472127 0.000000 41 H 8.219352 8.790197 10.065181 7.333057 5.455593 42 H 11.095115 12.212104 13.878817 11.571715 9.507932 43 H 9.719356 11.123949 13.085614 11.529320 9.238727 44 H 5.985870 7.000234 8.945424 8.242366 6.075938 45 H 4.836274 5.447280 7.241132 6.598906 4.561243 46 H 5.816745 6.899193 8.475808 6.380830 4.040738 47 H 5.393050 7.007455 8.908439 7.556024 5.157828 48 H 6.714312 8.125867 9.936823 8.085838 5.700274 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475549 5.984466 4.538676 0.000000 45 H 4.538521 7.176780 6.087467 1.771965 0.000000 46 H 3.518050 6.436040 6.082756 4.762085 4.411238 47 H 4.911902 6.909453 6.005992 4.907007 4.852958 48 H 3.563901 5.172211 4.573854 4.424166 4.756209 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319169 0.0729737 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4785488379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4360927043 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000388 -0.000050 0.000039 Rot= 1.000000 0.000001 0.000004 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3672 3582. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3665 3343. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000227 0.000002039 0.000001270 2 9 0.000000576 0.000001842 0.000001219 3 9 -0.000001586 -0.000000619 -0.000000744 4 8 -0.000000236 -0.000000242 -0.000000823 5 7 0.000001614 -0.000000290 0.000000042 6 7 0.000001761 -0.000001381 -0.000000392 7 7 0.000001687 -0.000001263 -0.000000554 8 7 -0.000000127 0.000000321 -0.000000225 9 7 -0.000000120 -0.000003106 -0.000002000 10 6 0.000001979 -0.000001718 -0.000000567 11 6 0.000001994 -0.000000638 0.000000050 12 6 0.000001131 0.000000619 0.000000337 13 6 -0.000000301 0.000000440 0.000000473 14 6 -0.000000455 0.000001135 0.000000493 15 6 -0.000001954 0.000001445 0.000000560 16 6 -0.000000495 0.000000951 0.000000689 17 6 -0.000000104 0.000001245 0.000000864 18 6 -0.000000070 0.000000640 0.000000170 19 6 -0.000000188 -0.000002542 -0.000001572 20 6 0.000000047 -0.000000480 -0.000000174 21 6 0.000000465 -0.000000389 0.000000111 22 6 0.000000415 -0.000001063 -0.000000656 23 6 0.000000035 -0.000001720 -0.000001111 24 6 -0.000000614 -0.000001675 -0.000001111 25 6 -0.000000495 -0.000000992 -0.000000915 26 6 0.000000001 0.000000607 0.000000134 27 6 -0.000000863 -0.000000043 -0.000000156 28 6 -0.000001059 0.000000055 -0.000000075 29 6 -0.000000751 0.000000876 0.000000249 30 6 -0.000000369 0.000001350 0.000000921 31 6 -0.000000527 0.000001257 0.000000699 32 1 0.000002314 -0.000002401 -0.000000969 33 1 0.000002016 -0.000000055 0.000000625 34 1 -0.000000500 -0.000000509 0.000000055 35 1 -0.000000159 0.000001740 0.000001135 36 1 0.000000456 0.000001407 0.000001128 37 1 0.000000948 0.000000143 0.000000227 38 1 0.000000886 -0.000001190 -0.000000548 39 1 -0.000001035 -0.000002169 -0.000001600 40 1 -0.000001041 -0.000000919 -0.000000901 41 1 -0.000001106 -0.000000576 -0.000000538 42 1 -0.000000977 0.000000761 0.000000252 43 1 -0.000000122 0.000001862 0.000001194 44 1 0.000001252 0.000000806 0.000000919 45 1 0.000001222 0.000000252 0.000000420 46 1 -0.000001889 0.000000773 0.000000087 47 1 -0.000002016 0.000001871 0.000000717 48 1 -0.000001868 0.000001540 0.000000594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003106 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000431 RMS 0.000000087 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 DE= -3.28D-09 DEPred=-3.44D-09 R= 9.52D-01 Trust test= 9.52D-01 RLast= 5.80D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00000 0.00021 0.00084 0.00237 0.00273 Eigenvalues --- 0.00427 0.00730 0.00961 0.01013 0.01147 Eigenvalues --- 0.01412 0.01447 0.01547 0.01578 0.01754 Eigenvalues --- 0.01768 0.01913 0.02035 0.02110 0.02143 Eigenvalues --- 0.02162 0.02179 0.02213 0.02232 0.02249 Eigenvalues --- 0.02292 0.02320 0.02431 0.02466 0.02666 Eigenvalues --- 0.02716 0.03196 0.03707 0.03953 0.04135 Eigenvalues --- 0.04314 0.04719 0.04905 0.05082 0.05235 Eigenvalues --- 0.05491 0.05653 0.06175 0.06321 0.06762 Eigenvalues --- 0.07600 0.07959 0.08712 0.09251 0.10154 Eigenvalues --- 0.11412 0.12645 0.13487 0.13788 0.14383 Eigenvalues --- 0.14535 0.15025 0.15196 0.15372 0.15765 Eigenvalues --- 0.15825 0.15899 0.15998 0.16129 0.17070 Eigenvalues --- 0.17314 0.17698 0.18113 0.18984 0.19534 Eigenvalues --- 0.20870 0.21088 0.21606 0.21961 0.22215 Eigenvalues --- 0.22472 0.22871 0.23054 0.23318 0.23774 Eigenvalues --- 0.24460 0.25021 0.25593 0.25908 0.26152 Eigenvalues --- 0.27617 0.28450 0.29397 0.30237 0.30656 Eigenvalues --- 0.31100 0.31937 0.32707 0.33705 0.33951 Eigenvalues --- 0.34112 0.34286 0.34583 0.34706 0.34727 Eigenvalues --- 0.35025 0.35236 0.35349 0.35479 0.35552 Eigenvalues --- 0.35611 0.35699 0.35927 0.36063 0.36415 Eigenvalues --- 0.37183 0.37787 0.38106 0.39019 0.40410 Eigenvalues --- 0.40870 0.41777 0.42842 0.43744 0.44548 Eigenvalues --- 0.45221 0.46005 0.46033 0.47055 0.47404 Eigenvalues --- 0.48061 0.48975 0.49306 0.50122 0.50340 Eigenvalues --- 0.50883 0.53199 0.55358 0.57449 0.59311 Eigenvalues --- 0.62303 0.65216 1.26696 Eigenvalue 1 is 5.82D-07 Eigenvector: D57 D54 D13 D58 D55 1 0.23008 0.22799 0.22559 0.22396 0.22187 D59 D56 D60 D61 D62 1 0.22109 0.21901 0.19699 0.19088 0.18801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 122 121 120 119 118 RFO step: Lambda=-4.43626595D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.41405 0.01233 0.24641 0.03570 0.29151 Iteration 1 RMS(Cart)= 0.00006777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 -0.00001 -0.00001 3.27541 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24658 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54142 R5 2.65403 0.00000 0.00000 -0.00001 -0.00001 2.65402 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 -0.00001 -0.00001 2.73564 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49453 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56898 R12 2.49727 0.00000 0.00000 0.00000 -0.00001 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00001 0.00001 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 -0.00001 -0.00001 2.84682 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00001 0.00001 2.78675 R32 2.71259 0.00000 0.00000 -0.00001 -0.00001 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00001 0.00001 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 -0.00001 -0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 -0.00001 -0.00001 2.11293 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00001 0.00001 1.78572 A8 1.95768 0.00000 0.00000 0.00001 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 -0.00001 2.00894 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 -0.00001 -0.00001 1.92893 A13 2.14437 0.00000 0.00000 0.00001 0.00001 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95449 A16 1.90068 0.00000 0.00000 0.00002 0.00002 1.90070 A17 1.86025 0.00000 0.00000 -0.00001 -0.00001 1.86023 A18 1.93132 0.00000 0.00000 0.00001 0.00001 1.93133 A19 1.91787 0.00000 0.00000 -0.00001 -0.00001 1.91786 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92945 0.00000 0.00000 -0.00001 -0.00001 1.92944 A23 1.86962 0.00000 0.00000 -0.00001 -0.00001 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90809 0.00000 0.00000 0.00001 0.00001 1.90809 A26 1.92753 0.00000 0.00000 0.00001 0.00001 1.92754 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 -0.00001 -0.00001 1.92662 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91484 0.00000 0.00000 0.00001 0.00001 1.91485 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00001 0.00001 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00001 0.00001 2.14637 A41 2.15197 0.00000 0.00000 -0.00001 -0.00001 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00000 -0.00001 -0.00001 2.24727 A45 1.99295 0.00000 0.00000 -0.00001 -0.00001 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00001 0.00001 2.20845 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00001 0.00001 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07938 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09922 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00001 0.00001 2.09288 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09845 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10632 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00000 -0.00001 -0.00001 2.09922 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00001 0.00001 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 -0.00001 -0.00001 2.08883 A71 2.10131 0.00000 0.00000 0.00001 0.00001 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10252 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08326 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 -0.00001 -0.00001 2.14767 A84 3.14149 0.00000 0.00000 0.00001 0.00001 3.14150 A85 3.14191 0.00000 0.00000 -0.00003 -0.00003 3.14188 D1 0.00025 0.00000 0.00000 -0.00002 -0.00002 0.00023 D2 3.12763 0.00000 0.00000 -0.00001 -0.00001 3.12762 D3 0.00807 0.00000 0.00000 0.00001 0.00001 0.00808 D4 -3.11308 0.00000 0.00000 0.00001 0.00001 -3.11306 D5 1.26405 0.00000 0.00000 -0.00003 -0.00003 1.26402 D6 -0.84941 0.00000 0.00000 -0.00003 -0.00003 -0.84944 D7 -2.95043 0.00000 0.00000 -0.00003 -0.00003 -2.95045 D8 0.00509 0.00000 0.00000 0.00001 0.00001 0.00510 D9 3.08665 0.00000 0.00000 -0.00003 -0.00002 3.08662 D10 -0.00610 0.00000 0.00000 -0.00002 -0.00002 -0.00612 D11 -3.14019 0.00000 0.00000 0.00001 0.00001 -3.14018 D12 -3.08129 0.00000 0.00000 0.00003 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0.00000 0.00000 0.00001 0.00001 -3.11600 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00604 0.00000 0.00000 0.00001 0.00001 0.00605 D92 -3.13153 0.00000 0.00000 0.00001 0.00001 -3.13153 D93 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00403 D96 3.14073 0.00000 0.00000 0.00001 0.00000 3.14073 D97 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D98 -3.13509 0.00000 0.00000 0.00001 0.00001 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 0.00001 0.00001 0.00335 D101 -3.10964 0.00000 0.00000 -0.00001 -0.00001 -3.10965 D102 0.02718 0.00000 0.00000 0.00000 0.00000 0.02718 D103 0.00175 0.00000 0.00000 -0.00003 -0.00003 0.00172 D104 3.13857 0.00000 0.00000 -0.00002 -0.00002 3.13855 D105 -0.02217 0.00000 0.00000 0.00000 0.00000 -0.02217 D106 3.10869 0.00000 0.00000 0.00000 0.00001 3.10870 D107 -3.13280 0.00000 0.00000 0.00002 0.00002 -3.13278 D108 -0.00193 0.00000 0.00000 0.00002 0.00002 -0.00191 D109 3.13918 0.00000 0.00000 0.00002 0.00002 3.13920 D110 -0.00043 0.00000 0.00000 0.00001 0.00001 -0.00041 D111 0.00239 0.00000 0.00000 0.00001 0.00001 0.00240 D112 -3.13721 0.00000 0.00000 0.00001 0.00001 -3.13720 D113 -3.14043 0.00000 0.00000 0.00001 0.00000 -3.14042 D114 0.00061 0.00000 0.00000 -0.00001 -0.00001 0.00060 D115 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00082 D116 3.14021 0.00000 0.00000 -0.00001 -0.00001 3.14020 D117 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00067 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00001 0.00001 0.00013 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000413 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-1.416517D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992913 7.927628 6.677135 2 9 0 -2.007159 10.812361 2.835705 3 9 0 2.411823 9.469685 -0.000277 4 8 0 1.072956 8.393421 4.470980 5 7 0 1.117278 11.169493 5.084559 6 7 0 2.151579 10.906261 5.915099 7 7 0 2.700001 12.550354 4.462685 8 7 0 -0.511381 7.358195 6.486171 9 7 0 3.789841 4.282174 11.978696 10 6 0 3.071525 11.758866 5.503647 11 6 0 1.464426 12.144973 4.227369 12 6 0 -0.104923 10.396060 5.145263 13 6 0 -0.064529 9.168990 4.193320 14 6 0 -1.365210 8.319355 4.372060 15 6 0 -1.373702 7.104141 3.433448 16 6 0 -1.499378 7.859251 5.800264 17 6 0 -2.209269 7.235654 8.040461 18 6 0 -0.890942 7.007131 7.765281 19 6 0 2.997899 4.744479 11.268512 20 6 0 0.109710 6.429063 8.681374 21 6 0 -0.108379 6.398561 10.064197 22 6 0 0.832850 5.843769 10.916358 23 6 0 2.017563 5.316363 10.389660 24 6 0 2.251342 5.349107 9.010579 25 6 0 1.300654 5.902719 8.167348 26 6 0 0.062339 9.652428 2.751262 27 6 0 1.187856 9.325574 1.997004 28 6 0 1.313089 9.799858 0.701455 29 6 0 0.352731 10.600460 0.105770 30 6 0 -0.775790 10.932725 0.846877 31 6 0 -0.899414 10.457816 2.141287 32 1 0 4.042515 11.816094 5.974927 33 1 0 0.795180 12.524389 3.468697 34 1 0 0.904869 7.946688 5.320304 35 1 0 -2.219835 8.956913 4.135732 36 1 0 -2.757780 7.022022 8.945677 37 1 0 -1.011567 6.825682 10.485791 38 1 0 0.658264 5.825635 11.985914 39 1 0 3.170088 4.940645 8.605509 40 1 0 1.475483 5.924381 7.098195 41 1 0 1.961201 8.705580 2.429989 42 1 0 0.485219 10.954053 -0.909443 43 1 0 -1.559141 11.556014 0.432631 44 1 0 -0.946208 11.045145 4.900637 45 1 0 -0.210396 10.061295 6.177539 46 1 0 -0.494496 6.482283 3.614606 47 1 0 -2.270282 6.502735 3.599832 48 1 0 -1.364954 7.426539 2.389870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904078 0.000000 3 F 8.727940 5.419684 0.000000 4 O 4.649234 4.244114 4.789890 0.000000 5 N 5.471715 3.866135 5.515501 2.843417 0.000000 6 N 5.993225 5.175576 6.092877 3.092454 1.352356 7 N 7.660461 5.274945 5.430616 4.464016 2.190552 8 N 2.553179 5.243522 7.421423 2.764564 4.375276 9 N 9.348885 12.642897 13.126500 8.980514 10.104795 10 C 7.268622 5.814364 5.997394 4.048074 2.083765 11 C 6.607210 3.970452 5.091927 3.779780 1.344190 12 C 4.096373 3.020905 5.802479 2.419219 1.447640 13 C 4.035560 2.884025 4.879446 1.404448 2.488572 14 C 2.848901 2.997926 5.891228 2.441296 3.846257 15 C 3.717725 3.809128 5.631737 2.953786 5.045616 16 C 1.733270 4.215128 7.178946 2.944357 4.279816 17 C 1.718018 6.318478 9.539332 4.985441 5.939560 18 C 2.539618 6.326645 8.790695 4.078127 5.342704 19 C 8.191642 11.531783 12.233424 7.951517 9.113661 20 C 3.986094 7.606989 9.482414 4.744888 6.035226 21 C 4.704335 8.679751 10.820206 6.054675 7.004343 22 C 6.078647 9.901995 11.610915 6.935509 7.902792 23 C 6.760653 10.171854 11.196264 6.737310 7.950707 24 C 6.292531 9.279604 9.909614 5.591458 7.111725 25 C 4.975511 7.966971 8.981539 4.463024 6.105418 26 C 5.265166 2.373900 3.622766 2.358786 2.976350 27 C 6.429363 3.622441 2.346912 2.646255 3.596945 28 C 7.599714 4.074830 1.344863 4.030514 4.596285 29 C 7.843481 3.614766 2.351543 4.944168 5.069188 30 C 6.923738 2.342263 3.608189 4.795836 4.647334 31 C 5.599867 1.354629 4.065339 3.685029 3.638184 32 H 8.069108 6.889177 6.623281 4.774393 3.125357 33 H 6.765644 3.344373 4.896787 4.259886 2.133190 34 H 4.127234 4.781759 5.735766 0.974256 3.238389 35 H 2.848826 2.275519 6.230711 3.357438 4.114864 36 H 2.453914 7.229236 10.618189 6.047990 6.864825 37 H 4.432367 8.683814 11.343191 6.555990 7.250792 38 H 6.777359 10.756311 12.650014 7.952341 8.740493 39 H 7.115004 9.724792 9.754319 5.780481 7.443767 40 H 4.914962 7.361383 7.989632 3.627733 5.629764 41 H 6.571659 4.511210 2.587105 2.247680 3.718846 42 H 8.877658 4.500907 2.596484 5.987589 6.031084 43 H 7.363065 2.555095 4.506520 5.765257 5.380804 44 H 4.130842 2.333185 6.146333 3.360546 2.075395 45 H 3.541826 3.867856 6.737317 2.709454 2.045832 46 H 4.208349 4.652356 5.517123 2.615861 5.169963 47 H 3.467321 4.384746 6.609515 3.938380 5.954714 48 H 4.613240 3.474908 4.914397 3.348027 5.237608 6 7 8 9 10 6 N 0.000000 7 N 2.261265 0.000000 8 N 4.472835 6.431640 0.000000 9 N 9.128507 11.226798 7.624319 0.000000 10 C 1.320049 1.359443 5.759208 9.916812 0.000000 11 C 2.203410 1.321496 5.649712 11.283361 2.088236 12 C 2.438187 3.602013 3.345425 9.962158 3.474983 13 C 3.300571 4.375935 2.955642 9.967408 4.273085 14 C 4.630427 5.868177 2.474332 10.036648 5.726722 15 C 5.748244 6.878635 3.182336 10.375304 6.761082 16 C 4.756779 6.436641 1.302945 8.885063 6.015658 17 C 6.083380 8.071398 2.305137 7.760287 7.401464 18 C 5.280466 7.384399 1.379650 6.862069 6.587498 19 C 8.206268 10.360488 6.482078 1.159854 9.079687 20 C 5.645069 7.872557 2.463322 5.387470 6.875834 21 C 6.530067 8.781144 3.726335 4.831203 7.722906 22 C 7.237435 9.492863 4.871037 3.508695 8.324511 23 C 7.161468 9.376854 5.079553 2.595294 8.154128 24 C 6.361911 8.528927 4.247553 3.509280 7.352298 25 C 5.552669 7.737813 2.868490 4.832038 6.672761 26 C 3.993355 4.276003 4.420656 11.308379 4.589979 27 C 4.333451 4.331901 5.187544 11.482177 4.665368 28 C 5.395301 4.861645 6.538605 12.796691 5.476390 29 C 6.089144 5.319255 7.208917 13.881673 6.153927 30 C 5.852953 5.269906 6.681977 13.747443 6.096708 31 C 4.873533 4.766906 5.351284 12.526065 5.363446 32 H 2.099289 2.151362 6.393137 9.636858 1.080833 33 H 3.231569 2.148727 6.123873 12.219746 3.147823 34 H 3.266058 5.015152 1.926483 8.129324 4.388703 35 H 5.106404 6.101189 3.316517 10.930759 6.141712 36 H 6.955107 8.969228 3.347908 7.718634 8.262328 37 H 6.895494 9.100847 4.065798 5.634867 8.113551 38 H 8.055901 10.295121 5.827862 3.491289 9.113004 39 H 6.623009 8.677076 4.887674 3.492287 7.491289 40 H 5.164876 7.235253 2.525475 5.645563 6.255490 41 H 4.126164 4.411345 4.937785 10.681210 4.472443 42 H 7.025198 6.026043 8.283629 14.884173 6.961639 43 H 6.651998 5.947297 7.440755 14.657148 6.870184 44 H 3.262622 3.968917 4.036904 10.875057 4.124949 45 H 2.522254 4.196016 2.737261 9.113373 3.755914 46 H 5.644959 6.909815 3.002231 9.651633 6.642839 47 H 6.656152 7.875401 3.486618 10.576453 7.732163 48 H 6.074678 6.861043 4.184846 11.331572 6.938805 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345944 1.553553 0.000000 14 C 4.760581 2.549287 1.563841 0.000000 15 C 5.839115 3.921331 2.560261 1.535516 0.000000 16 C 5.442935 2.967984 2.521205 1.506473 2.487529 17 C 7.220604 4.774789 4.810217 3.917143 4.684019 18 C 6.667983 4.355130 4.256230 3.668898 4.359730 19 C 10.329401 8.891684 8.888931 8.909405 9.277237 20 C 7.371908 5.318572 5.261196 4.931408 5.495177 21 C 8.340475 6.338448 6.491871 6.137548 6.787172 22 C 9.211223 7.410014 7.553915 7.334019 7.902617 23 C 9.214646 7.603419 7.587653 7.528123 7.942652 24 C 8.347582 6.779704 6.569684 6.589209 6.879351 25 C 7.383494 5.594529 5.322138 5.229835 5.568250 26 C 3.218310 2.512410 1.526217 2.538103 3.003557 27 C 3.605555 3.567737 2.533139 3.629258 3.682352 28 C 4.237279 4.702514 3.806435 4.778966 4.685032 29 C 4.539710 5.064357 4.351009 5.133808 5.126232 30 C 4.232711 4.383399 3.849069 4.427644 4.658959 31 C 3.575749 3.107877 2.562996 3.125113 3.625157 32 H 3.131878 4.461623 5.200874 6.636253 7.615577 33 H 1.080477 2.854969 3.538769 4.813072 5.838183 34 H 4.374152 2.655135 1.924538 2.488234 3.076036 35 H 4.872977 2.750118 2.166480 1.092115 2.154509 36 H 8.144573 5.732794 5.869239 4.953816 5.683932 37 H 8.578650 6.487746 6.781089 6.303477 7.067123 38 H 10.038871 8.262309 8.510286 8.263405 8.883025 39 H 8.601147 7.242966 6.914410 7.064468 7.216437 40 H 6.851096 5.129087 4.619245 4.608389 4.789578 41 H 3.912389 3.807795 2.725375 3.871153 3.833160 42 H 5.363206 6.108935 5.433863 6.185466 6.094104 43 H 4.887625 5.066473 4.698354 5.102222 5.372007 44 H 2.733874 1.090373 2.190346 2.808004 4.226926 45 H 3.309064 1.090314 2.180506 2.761829 4.198579 46 H 6.023198 4.220465 2.781758 2.169497 1.092030 47 H 6.795344 4.715413 3.510910 2.171544 1.092351 48 H 5.800467 4.242395 2.824831 2.173982 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226566 1.365992 0.000000 19 C 7.734924 6.613687 5.702219 0.000000 20 C 3.596582 2.537523 1.474684 4.227616 0.000000 21 C 4.716950 3.034793 2.503552 3.719586 1.400247 22 C 5.972929 4.411645 3.775468 2.453546 2.420879 23 C 6.316464 5.202742 4.266786 1.435440 2.792176 24 C 5.538488 4.939356 3.764805 2.453810 2.421006 25 C 4.155874 3.756644 2.486861 3.720131 1.399860 26 C 3.866633 6.243126 5.748628 10.259094 6.749707 27 C 4.882225 7.240967 6.555120 10.498740 7.364304 28 C 6.137897 8.534821 7.909154 11.834616 8.745827 29 C 6.585726 8.991389 8.551424 12.880071 9.539423 30 C 5.874168 8.214064 7.955367 12.694313 9.080001 31 C 4.527760 6.848234 6.598228 11.451528 7.747382 32 H 6.811732 8.020702 7.118320 8.894998 7.198048 33 H 5.697781 7.609104 7.193315 11.234593 8.049526 34 H 2.453246 4.195555 3.175787 7.072206 3.772566 35 H 2.120044 4.267289 4.329115 9.790092 5.699094 36 H 3.489721 1.079777 2.208764 6.611399 2.940060 37 H 4.822903 2.753580 2.729221 4.584744 2.161132 38 H 6.859539 5.077154 4.648625 2.675342 3.403677 39 H 6.179934 5.875698 4.633391 2.675764 3.403977 40 H 3.778644 4.023021 2.686506 4.593632 2.150929 41 H 4.904145 7.143592 6.283692 9.740870 6.905821 42 H 7.650921 10.059202 9.629271 13.898739 10.611329 43 H 6.517754 8.773099 8.654860 13.586020 9.854565 44 H 3.356374 5.095688 4.951242 9.787962 6.059467 45 H 2.579303 3.930677 3.508844 8.029925 4.423208 46 H 2.771810 4.805851 4.202468 8.590638 5.102944 47 H 2.697468 4.501120 4.416782 9.468572 5.611762 48 H 3.440362 5.716509 5.412544 10.249790 6.538548 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407636 1.399683 0.000000 24 C 2.789220 2.426686 1.399139 0.000000 25 C 2.414387 2.789153 2.407581 1.386121 0.000000 26 C 8.005985 9.042586 8.998304 7.905020 6.702814 27 C 8.679126 9.581434 9.338033 8.132252 7.057039 28 C 10.062322 10.964740 10.698567 9.472647 8.421841 29 C 10.818449 11.820551 11.681256 10.510806 9.378505 30 C 10.293836 11.396475 11.419766 10.343420 9.121506 31 C 8.937326 10.064395 10.147855 9.122135 7.867822 32 H 7.956237 8.389777 8.113988 7.365147 6.876955 33 H 9.046701 10.004987 10.067254 9.182458 8.135068 34 H 5.091944 5.978569 5.818511 4.709411 3.527055 35 H 6.793387 8.061479 8.385748 7.534708 6.162457 36 H 2.942637 4.261982 5.272406 5.281492 4.281299 37 H 1.084400 2.133405 3.385693 3.873384 3.401971 38 H 2.146854 1.083863 2.157563 3.408459 3.872990 39 H 3.873194 3.408568 2.157005 1.083982 2.147640 40 H 3.395678 3.872705 3.390764 2.142454 1.083569 41 H 8.239334 9.026716 8.651378 7.392852 6.419473 42 H 11.896454 12.887413 12.720116 11.530023 10.419647 43 H 11.021393 12.176203 12.282854 11.252852 9.998201 44 H 6.996788 8.149126 8.469490 7.717564 6.493407 45 H 5.341548 6.429020 6.724593 6.024200 4.851429 46 H 6.461680 7.448834 7.319233 6.159565 4.928074 47 H 6.817088 7.974662 8.117566 7.145078 5.828706 48 H 7.844170 8.946312 8.938171 7.824775 6.542686 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405789 1.385307 0.000000 29 C 2.825194 2.428895 1.384952 0.000000 30 C 2.443011 2.785970 2.380746 1.390396 0.000000 31 C 1.394880 2.378967 2.720513 2.394064 1.384311 32 H 5.560149 5.493235 6.270923 7.038414 7.091777 33 H 3.049579 3.542949 3.917770 3.899557 3.446053 34 H 3.196776 3.609117 4.993460 5.876965 5.634942 35 H 2.758408 4.040102 4.998636 5.055683 4.099471 36 H 7.296772 8.316156 9.604975 10.031174 9.209367 37 H 8.304619 9.118466 10.487277 11.129020 10.480079 38 H 10.013903 10.597564 11.981747 12.807424 12.337626 39 H 8.132110 8.174912 9.462266 10.593232 10.567466 40 H 5.898401 6.137833 7.480908 8.486477 8.320499 41 H 2.146023 1.081634 2.146002 3.402902 3.867497 42 H 3.908173 3.404861 2.147679 1.083161 2.162235 43 H 3.410116 3.868865 3.377285 2.162215 1.083387 44 H 2.752570 3.992773 4.928316 4.987559 4.058898 45 H 3.461347 4.469145 5.690066 6.121616 5.430931 46 H 3.332454 3.678485 4.770757 5.476231 5.248417 47 H 4.010207 4.743016 5.666759 5.989993 5.425594 48 H 2.668774 3.205857 3.956679 4.270987 3.875730 31 32 33 34 35 31 C 0.000000 32 H 6.400342 0.000000 33 H 2.984023 4.162698 0.000000 34 H 4.434789 5.024505 4.939213 0.000000 35 H 2.823833 7.125628 4.718277 3.491066 0.000000 36 H 7.845886 8.834732 8.537967 5.235775 5.212366 37 H 9.101414 8.414027 9.218417 5.622423 6.806270 38 H 10.990912 9.136230 10.836745 6.999288 8.928254 39 H 9.422643 7.413021 9.462569 4.996007 8.072211 40 H 7.124824 6.524083 7.562815 2.752494 5.623861 41 H 3.367016 5.154973 4.125751 3.169491 4.522587 42 H 3.386799 7.796924 4.661560 6.930374 6.062976 43 H 2.135599 7.884367 3.962105 6.556518 4.572177 44 H 2.821553 5.160990 2.696489 3.633599 2.562795 45 H 4.113794 4.605173 3.796820 2.539730 3.070257 46 H 4.259049 7.389528 6.179935 2.648039 3.061399 47 H 4.432753 8.586284 6.758297 3.889295 2.512514 48 H 3.076876 7.833361 5.640756 3.743006 2.474045 36 37 38 39 40 36 H 0.000000 37 H 2.336613 0.000000 38 H 4.726916 2.457397 0.000000 39 H 6.291857 4.957325 4.303441 0.000000 40 H 4.747475 4.298089 4.956550 2.472129 0.000000 41 H 8.219327 8.790183 10.065159 7.333021 5.455560 42 H 11.095102 12.212091 13.878791 11.571686 9.507917 43 H 9.719351 11.123934 13.085583 11.529296 9.238722 44 H 5.985788 7.000149 8.945321 8.242263 6.075860 45 H 4.836211 5.447211 7.241036 6.598771 4.561124 46 H 5.816708 6.899164 8.475779 6.380826 4.040726 47 H 5.393086 7.007503 8.908492 7.556095 5.157887 48 H 6.714328 8.125875 9.936818 8.085818 5.700253 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950477 2.518517 0.000000 44 H 4.475567 5.984506 4.538696 0.000000 45 H 4.538494 7.176782 6.087468 1.771964 0.000000 46 H 3.518070 6.436116 6.082860 4.762104 4.411197 47 H 4.911875 6.909456 6.006040 4.907011 4.852943 48 H 3.563828 5.172230 4.573955 4.424207 4.756193 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774625 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319182 0.0729747 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4858505450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4433942763 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000007 -0.000009 0.000023 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3670 3580. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3634 726. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003574 0.000001117 0.000001415 2 9 -0.000000615 0.000001416 0.000001549 3 9 0.000000003 -0.000000885 -0.000000992 4 8 0.000001545 -0.000001846 0.000001784 5 7 0.000001535 -0.000001899 -0.000000834 6 7 -0.000000634 -0.000000099 -0.000000385 7 7 0.000006955 -0.000000109 -0.000000042 8 7 0.000000307 -0.000002498 0.000000879 9 7 0.000000793 -0.000004895 -0.000000058 10 6 0.000000499 0.000000178 -0.000005096 11 6 0.000001949 -0.000000436 0.000004405 12 6 0.000000231 -0.000000374 0.000002311 13 6 -0.000002161 0.000000420 -0.000001975 14 6 -0.000000178 0.000004801 -0.000002342 15 6 -0.000002362 0.000000974 0.000001215 16 6 0.000002780 -0.000001319 0.000004053 17 6 0.000000775 0.000000863 0.000002494 18 6 0.000002779 0.000001109 -0.000002993 19 6 0.000001567 -0.000000932 -0.000003201 20 6 -0.000000661 -0.000000334 -0.000000619 21 6 -0.000000503 0.000001341 -0.000002834 22 6 0.000000008 -0.000000363 0.000001424 23 6 -0.000001928 -0.000001682 -0.000002728 24 6 0.000000416 -0.000003103 -0.000001827 25 6 -0.000004127 0.000000381 0.000000234 26 6 -0.000001074 0.000002233 0.000003274 27 6 -0.000001294 -0.000001512 -0.000000048 28 6 -0.000002913 0.000001527 -0.000002213 29 6 -0.000000643 0.000001774 0.000001563 30 6 -0.000000852 0.000000928 0.000001482 31 6 0.000001603 0.000000321 -0.000002730 32 1 0.000002722 -0.000002049 -0.000000502 33 1 0.000001779 -0.000000663 -0.000000111 34 1 -0.000000058 -0.000000355 -0.000000153 35 1 -0.000001186 0.000001917 0.000000676 36 1 -0.000000283 0.000001906 0.000001600 37 1 0.000001071 -0.000000364 -0.000000095 38 1 0.000000942 -0.000001604 -0.000000514 39 1 -0.000001164 -0.000002115 -0.000001417 40 1 -0.000000531 -0.000000547 -0.000000434 41 1 -0.000000743 -0.000001002 -0.000001172 42 1 -0.000001553 0.000000616 0.000000326 43 1 0.000000333 0.000001688 0.000001053 44 1 0.000003763 0.000000439 0.000000187 45 1 0.000000196 0.000000396 0.000001422 46 1 -0.000001717 0.000000638 -0.000000030 47 1 -0.000001822 0.000001901 0.000000757 48 1 -0.000001974 0.000002100 0.000001237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006955 RMS 0.000001838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004150 RMS 0.000001105 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 DE= 7.40D-10 DEPred=-1.42D-11 R=-5.22D+01 Trust test=-5.22D+01 RLast= 2.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00001 0.00040 0.00195 0.00267 0.00324 Eigenvalues --- 0.00625 0.00761 0.00898 0.01070 0.01189 Eigenvalues --- 0.01389 0.01457 0.01631 0.01710 0.01782 Eigenvalues --- 0.01856 0.02004 0.02013 0.02072 0.02117 Eigenvalues --- 0.02151 0.02180 0.02199 0.02216 0.02247 Eigenvalues --- 0.02248 0.02308 0.02350 0.02474 0.02548 Eigenvalues --- 0.02713 0.03120 0.03304 0.03743 0.04152 Eigenvalues --- 0.04224 0.04682 0.04961 0.05161 0.05260 Eigenvalues --- 0.05503 0.05694 0.06168 0.06475 0.06729 Eigenvalues --- 0.07363 0.07650 0.08118 0.08982 0.10288 Eigenvalues --- 0.11167 0.12369 0.13467 0.13802 0.14296 Eigenvalues --- 0.14478 0.15045 0.15317 0.15581 0.15753 Eigenvalues --- 0.15868 0.15943 0.15961 0.16140 0.16734 Eigenvalues --- 0.16981 0.17697 0.18143 0.18965 0.20052 Eigenvalues --- 0.20719 0.20979 0.21890 0.22019 0.22212 Eigenvalues --- 0.22512 0.22753 0.23074 0.23292 0.23808 Eigenvalues --- 0.24463 0.24932 0.25181 0.25531 0.26197 Eigenvalues --- 0.27994 0.28352 0.29969 0.30198 0.30617 Eigenvalues --- 0.31252 0.31625 0.32823 0.33072 0.33846 Eigenvalues --- 0.34159 0.34370 0.34489 0.34708 0.34782 Eigenvalues --- 0.34929 0.35261 0.35376 0.35469 0.35546 Eigenvalues --- 0.35579 0.35708 0.35866 0.35908 0.36346 Eigenvalues --- 0.36797 0.37465 0.37902 0.38527 0.40443 Eigenvalues --- 0.41247 0.42013 0.42337 0.42839 0.44237 Eigenvalues --- 0.44648 0.45811 0.45911 0.46520 0.47718 Eigenvalues --- 0.47976 0.48583 0.48875 0.49274 0.50249 Eigenvalues --- 0.50893 0.52967 0.54717 0.55635 0.60072 Eigenvalues --- 0.61684 0.65347 1.26834 Eigenvalue 1 is 8.50D-06 Eigenvector: D55 D54 D56 D61 D19 1 -0.26311 -0.25024 -0.23856 -0.22631 -0.22078 D58 D60 D57 D62 D59 1 -0.21707 -0.21344 -0.20420 -0.20177 -0.19253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 123 122 121 120 119 RFO step: Lambda=-5.69402989D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00903 0.19388 0.00815 0.22402 0.56493 Iteration 1 RMS(Cart)= 0.00006705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27541 0.00000 0.00001 0.00000 0.00001 3.27542 R2 3.24658 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54142 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65402 0.00000 0.00001 0.00000 0.00001 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73564 0.00000 0.00001 0.00000 0.00001 2.73565 R10 2.49453 0.00000 0.00000 0.00000 0.00001 2.49454 R11 2.56898 0.00000 -0.00001 0.00000 -0.00001 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 -0.00001 0.00000 -0.00001 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84682 0.00000 0.00001 0.00000 0.00001 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78675 0.00000 -0.00001 0.00000 -0.00001 2.78674 R32 2.71259 0.00000 0.00001 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 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0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000413 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-8.324920D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927643 6.677163 2 9 0 -2.007185 10.812282 2.835669 3 9 0 2.411856 9.469691 -0.000260 4 8 0 1.072981 8.393452 4.471025 5 7 0 1.117292 11.169558 5.084520 6 7 0 2.151587 10.906404 5.915090 7 7 0 2.699976 12.550463 4.462622 8 7 0 -0.511363 7.358184 6.486194 9 7 0 3.789782 4.282014 11.978683 10 6 0 3.071510 11.759029 5.503615 11 6 0 1.464419 12.145024 4.227305 12 6 0 -0.104904 10.396109 5.145250 13 6 0 -0.064509 9.169013 4.193338 14 6 0 -1.365192 8.319385 4.372091 15 6 0 -1.373696 7.104170 3.433481 16 6 0 -1.499353 7.859264 5.800295 17 6 0 -2.209254 7.235661 8.040488 18 6 0 -0.890930 7.007126 7.765300 19 6 0 2.997867 4.744363 11.268495 20 6 0 0.109707 6.429039 8.681389 21 6 0 -0.108376 6.398541 10.064211 22 6 0 0.832845 5.843726 10.916367 23 6 0 2.017539 5.316283 10.389656 24 6 0 2.251308 5.349019 9.010574 25 6 0 1.300630 5.902667 8.167355 26 6 0 0.062357 9.652419 2.751270 27 6 0 1.187880 9.325577 1.997015 28 6 0 1.313106 9.799847 0.701458 29 6 0 0.352730 10.600411 0.105756 30 6 0 -0.775808 10.932647 0.846849 31 6 0 -0.899421 10.457759 2.141264 32 1 0 4.042487 11.816312 5.974915 33 1 0 0.795176 12.524373 3.468596 34 1 0 0.904883 7.946720 5.320347 35 1 0 -2.219821 8.956942 4.135775 36 1 0 -2.757767 7.022037 8.945707 37 1 0 -1.011556 6.825677 10.485808 38 1 0 0.658268 5.825586 11.985924 39 1 0 3.170040 4.940532 8.605498 40 1 0 1.475459 5.924339 7.098203 41 1 0 1.961244 8.705609 2.430006 42 1 0 0.485207 10.953990 -0.909464 43 1 0 -1.559177 11.555901 0.432585 44 1 0 -0.946180 11.045187 4.900585 45 1 0 -0.210393 10.061381 6.177538 46 1 0 -0.494458 6.482342 3.614593 47 1 0 -2.270247 6.502734 3.599911 48 1 0 -1.365013 7.426571 2.389905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904064 0.000000 3 F 8.727958 5.419683 0.000000 4 O 4.649236 4.244119 4.789913 0.000000 5 N 5.471763 3.866178 5.515472 2.843432 0.000000 6 N 5.993288 5.175624 6.092885 3.092514 1.352355 7 N 7.660514 5.274999 5.430606 4.464070 2.190558 8 N 2.553188 5.243530 7.421439 2.764567 4.375360 9 N 9.348876 12.642940 13.126529 8.980527 10.104947 10 C 7.268684 5.814414 5.997404 4.048143 2.083767 11 C 6.607252 3.970502 5.091891 3.779803 1.344190 12 C 4.096412 3.020933 5.802465 2.419220 1.447644 13 C 4.035572 2.884023 4.879453 1.404452 2.488582 14 C 2.848902 2.997879 5.891243 2.441303 3.846266 15 C 3.717714 3.809039 5.631755 2.953806 5.045625 16 C 1.733277 4.215117 7.178961 2.944354 4.279861 17 C 1.718020 6.318480 9.539349 4.985441 5.939630 18 C 2.539619 6.326649 8.790707 4.078124 5.342787 19 C 8.191634 11.531814 12.233437 7.951518 9.113794 20 C 3.986088 7.607003 9.482431 4.744891 6.035331 21 C 4.704329 8.679769 10.820217 6.054668 7.004440 22 C 6.078641 9.902021 11.610928 6.935504 7.902901 23 C 6.760642 10.171879 11.196278 6.737311 7.950833 24 C 6.292520 9.279626 9.909634 5.591470 7.111861 25 C 4.975499 7.966984 8.981560 4.463036 6.105541 26 C 5.265176 2.373901 3.622768 2.358795 2.976349 27 C 6.429378 3.622440 2.346912 2.646277 3.596934 28 C 7.599728 4.074827 1.344865 4.030539 4.596269 29 C 7.843489 3.614763 2.351545 4.944189 5.069179 30 C 6.923734 2.342260 3.608190 4.795850 4.647344 31 C 5.599867 1.354631 4.065336 3.685039 3.638206 32 H 8.069173 6.889229 6.623316 4.774477 3.125358 33 H 6.765673 3.344410 4.896703 4.259876 2.133188 34 H 4.127228 4.781758 5.735788 0.974256 3.238429 35 H 2.848817 2.275472 6.230741 3.357448 4.114865 36 H 2.453915 7.229239 10.618207 6.047990 6.864894 37 H 4.432361 8.683831 11.343199 6.555976 7.250876 38 H 6.777359 10.756344 12.650027 7.952335 8.740602 39 H 7.114992 9.724815 9.754342 5.780500 7.443912 40 H 4.914949 7.361385 7.989652 3.627751 5.629878 41 H 6.571689 4.511215 2.587096 2.247713 3.718837 42 H 8.877662 4.500901 2.596492 5.987611 6.031073 43 H 7.363054 2.555092 4.506520 5.765270 5.380822 44 H 4.130903 2.333207 6.146289 3.360540 2.075383 45 H 3.541864 3.867868 6.737320 2.709469 2.045847 46 H 4.208376 4.652252 5.517072 2.615852 5.169954 47 H 3.467286 4.384686 6.609550 3.938379 5.954724 48 H 4.613205 3.474784 4.914465 3.348094 5.237628 6 7 8 9 10 6 N 0.000000 7 N 2.261266 0.000000 8 N 4.472955 6.431742 0.000000 9 N 9.128712 11.227026 7.624311 0.000000 10 C 1.320052 1.359439 5.759329 9.917064 0.000000 11 C 2.203406 1.321498 5.649790 11.283532 2.088229 12 C 2.438198 3.602024 3.345493 9.962256 3.474994 13 C 3.300612 4.375969 2.955666 9.967442 4.273128 14 C 4.630469 5.868203 2.474340 10.036651 5.726763 15 C 5.748303 6.878666 3.182326 10.375286 6.761140 16 C 4.756848 6.436698 1.302944 8.885052 6.015727 17 C 6.083471 8.071481 2.305142 7.760274 7.401557 18 C 5.280583 7.384502 1.379647 6.862063 6.587619 19 C 8.206454 10.360688 6.482065 1.159855 9.079912 20 C 5.645218 7.872695 2.463315 5.387469 6.875996 21 C 6.530196 8.781275 3.726328 4.831204 7.723052 22 C 7.237580 9.493015 4.871029 3.508694 8.324681 23 C 7.161645 9.377037 5.079539 2.595297 8.154337 24 C 6.362114 8.529125 4.247540 3.509284 7.352531 25 C 5.552856 7.737985 2.868476 4.832040 6.672967 26 C 3.993384 4.276028 4.420670 11.308409 4.590012 27 C 4.333481 4.331921 5.187560 11.482208 4.665404 28 C 5.395320 4.861651 6.538622 12.796727 5.476413 29 C 6.089161 5.319262 7.208931 13.881710 6.153945 30 C 5.852982 5.269935 6.681985 13.747482 6.096739 31 C 4.873571 4.766946 5.351296 12.526103 5.363487 32 H 2.099289 2.151359 6.393267 9.637154 1.080834 33 H 3.231564 2.148728 6.123924 12.219891 3.147817 34 H 3.266148 5.015227 1.926480 8.129339 4.388799 35 H 5.106425 6.101199 3.316523 10.930759 6.141731 36 H 6.955192 8.969309 3.347914 7.718618 8.262418 37 H 6.895598 9.100957 4.065793 5.634869 8.113669 38 H 8.056037 10.295272 5.827858 3.491282 9.113166 39 H 6.623229 8.677294 4.887660 3.492292 7.491547 40 H 5.165063 7.235417 2.525457 5.645565 6.255693 41 H 4.126201 4.411366 4.937813 10.681244 4.472486 42 H 7.025213 6.026046 8.283642 14.884213 6.961654 43 H 6.652028 5.947330 7.440761 14.657189 6.870216 44 H 3.262613 3.968894 4.036980 10.875170 4.124930 45 H 2.522279 4.196036 2.737358 9.113494 3.755937 46 H 5.645013 6.909823 3.002245 9.651640 6.642887 47 H 6.656199 7.875431 3.486559 10.576359 7.732211 48 H 6.074755 6.861091 4.184851 11.331585 6.938885 11 12 13 14 15 11 C 0.000000 12 C 2.522717 0.000000 13 C 3.345956 1.553555 0.000000 14 C 4.760585 2.549290 1.563840 0.000000 15 C 5.839115 3.921332 2.560260 1.535516 0.000000 16 C 5.442975 2.968022 2.521216 1.506479 2.487523 17 C 7.220671 4.774843 4.810233 3.917147 4.684012 18 C 6.668063 4.355192 4.256246 3.668898 4.359717 19 C 10.329550 8.891769 8.888955 8.909403 9.277214 20 C 7.372014 5.318645 5.261217 4.931408 5.495164 21 C 8.340576 6.338512 6.491885 6.137545 6.787159 22 C 9.211341 7.410085 7.553933 7.334017 7.902603 23 C 9.214782 7.603498 7.587674 7.528119 7.942631 24 C 8.347727 6.779792 6.569712 6.589209 6.879330 25 C 7.383620 5.594610 5.322164 5.229834 5.568231 26 C 3.218312 2.512407 1.526217 2.538097 3.003537 27 C 3.605544 3.567732 2.533146 3.629268 3.682357 28 C 4.237258 4.702507 3.806443 4.778974 4.685033 29 C 4.539697 5.064353 4.351014 5.133805 5.126208 30 C 4.232724 4.383404 3.849071 4.427623 4.658903 31 C 3.575775 3.107891 2.562997 3.125088 3.625096 32 H 3.131873 4.461634 5.200926 6.636305 7.615656 33 H 1.080477 2.854964 3.538750 4.813046 5.838137 34 H 4.374195 2.655153 1.924544 2.488234 3.076049 35 H 4.872973 2.750112 2.166485 1.092115 2.154509 36 H 8.144640 5.732845 5.869254 4.953820 5.683927 37 H 8.578738 6.487801 6.781098 6.303472 7.067108 38 H 10.038991 8.262380 8.510305 8.263406 8.883014 39 H 8.601303 7.243058 6.914442 7.064468 7.216413 40 H 6.851212 5.129162 4.619269 4.608387 4.789559 41 H 3.912377 3.807795 2.725392 3.871181 3.833197 42 H 5.363190 6.108929 5.433868 6.185462 6.094079 43 H 4.887648 5.066482 4.698355 5.102193 5.371936 44 H 2.733849 1.090371 2.190336 2.808001 4.226911 45 H 3.309074 1.090316 2.180517 2.761838 4.198598 46 H 6.023171 4.220454 2.781727 2.169495 1.092031 47 H 6.795351 4.715416 3.510909 2.171546 1.092350 48 H 5.800476 4.242400 2.824852 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734908 6.613676 5.702211 0.000000 20 C 3.596571 2.537514 1.474679 4.227614 0.000000 21 C 4.716938 3.034784 2.503549 3.719590 1.400245 22 C 5.972917 4.411636 3.775464 2.453550 2.420878 23 C 6.316448 5.202728 4.266777 1.435442 2.792171 24 C 5.538473 4.939343 3.764796 2.453807 2.421004 25 C 4.155858 3.756629 2.486848 3.720128 1.399856 26 C 3.866640 6.243138 5.748637 10.259111 6.749722 27 C 4.882237 7.240983 6.555133 10.498758 7.364322 28 C 6.137910 8.534837 7.909167 11.834636 8.745846 29 C 6.585733 8.991401 8.551433 12.880094 9.539439 30 C 5.874166 8.214069 7.955371 12.694337 9.080014 31 C 4.527759 6.848243 6.598236 11.451554 7.747397 32 H 6.811807 8.020800 7.118452 8.895262 7.198228 33 H 5.697800 7.609157 7.193374 11.234715 8.049607 34 H 2.453233 4.195548 3.175779 7.072209 3.772568 35 H 2.120047 4.267283 4.329109 9.790087 5.699088 36 H 3.489723 1.079778 2.208769 6.611389 2.940053 37 H 4.822891 2.753572 2.729219 4.584750 2.161129 38 H 6.859532 5.077150 4.648626 2.675345 3.403678 39 H 6.179918 5.875683 4.633381 2.675758 3.403975 40 H 3.778625 4.023007 2.686493 4.593627 2.150926 41 H 4.904170 7.143621 6.283717 9.740891 6.905850 42 H 7.650926 10.059211 9.629279 13.898763 10.611345 43 H 6.517747 8.773099 8.654861 13.586046 9.854576 44 H 3.356424 5.095767 4.951321 9.788062 6.059554 45 H 2.579351 3.930741 3.508930 8.030035 4.423307 46 H 2.771827 4.805888 4.202494 8.590641 5.102968 47 H 2.697433 4.501070 4.416717 9.468478 5.611687 48 H 3.440354 5.716492 5.412537 10.249797 6.538551 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426689 1.399138 0.000000 25 C 2.414384 2.789151 2.407576 1.386122 0.000000 26 C 8.005996 9.042600 8.998320 7.905040 6.702831 27 C 8.679139 9.581450 9.338050 8.132275 7.057061 28 C 10.062338 10.964758 10.698587 9.472672 8.421864 29 C 10.818464 11.820571 11.681276 10.510828 9.378523 30 C 10.293850 11.396495 11.419785 10.343440 9.121519 31 C 8.937342 10.064417 10.147876 9.122156 7.867837 32 H 7.956397 8.389967 8.114230 7.365421 6.877192 33 H 9.046787 10.005087 10.067363 9.182567 8.135159 34 H 5.091934 5.978563 5.818513 4.709425 3.527070 35 H 6.793377 8.061472 8.385741 7.534705 6.162452 36 H 2.942629 4.261973 5.272393 5.281480 4.281285 37 H 1.084399 2.133407 3.385694 3.873385 3.401966 38 H 2.146859 1.083862 2.157563 3.408460 3.872989 39 H 3.873195 3.408570 2.157004 1.083981 2.147641 40 H 3.395675 3.872703 3.390759 2.142452 1.083569 41 H 8.239355 9.026738 8.651400 7.392883 6.419507 42 H 11.896469 12.887433 12.720137 11.530046 10.419665 43 H 11.021407 12.176224 12.282874 11.252870 9.998211 44 H 6.996875 8.149219 8.469584 7.717659 6.493493 45 H 5.341632 6.429111 6.724699 6.024319 4.851543 46 H 6.461706 7.448857 7.319241 6.159567 4.928083 47 H 6.817017 7.974586 8.117476 7.144984 5.828619 48 H 7.844167 8.946315 8.938176 7.824786 6.542696 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428897 1.384950 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394882 2.378964 2.720509 2.394061 1.384308 32 H 5.560194 5.493290 6.270966 7.038449 7.091819 33 H 3.049541 3.542890 3.917698 3.899498 3.446032 34 H 3.196783 3.609137 4.993482 5.876982 5.634951 35 H 2.758420 4.040126 4.998660 5.055697 4.099466 36 H 7.296784 8.316173 9.604992 10.031186 9.209372 37 H 8.304627 9.118476 10.487290 11.129033 10.480091 38 H 10.013920 10.597581 11.981767 12.807447 12.337651 39 H 8.132131 8.174938 9.462293 10.593257 10.567487 40 H 5.898412 6.137853 7.480927 8.486489 8.320504 41 H 2.146027 1.081634 2.146000 3.402901 3.867498 42 H 3.908178 3.404864 2.147681 1.083161 2.162232 43 H 3.410119 3.868865 3.377281 2.162213 1.083387 44 H 2.752545 3.992742 4.928277 4.987523 4.058875 45 H 3.461352 4.469155 5.690071 6.121618 5.430934 46 H 3.332381 3.678424 4.770690 5.476145 5.248313 47 H 4.010206 4.743033 5.666781 5.989999 5.425572 48 H 2.668777 3.205909 3.956718 4.270977 3.875662 31 32 33 34 35 31 C 0.000000 32 H 6.400391 0.000000 33 H 2.984018 4.162694 0.000000 34 H 4.434794 5.024616 4.939223 0.000000 35 H 2.823824 7.125654 4.718251 3.491066 0.000000 36 H 7.845895 8.834825 8.538023 5.235769 5.212359 37 H 9.101428 8.414151 9.218496 5.622407 6.806256 38 H 10.990939 9.136409 10.836852 6.999282 8.928249 39 H 9.422665 7.413331 9.462683 4.996030 8.072210 40 H 7.124829 6.524321 7.562888 2.752518 5.623857 41 H 3.367017 5.155039 4.125693 3.169524 4.522624 42 H 3.386795 7.796956 4.661501 6.930393 6.062987 43 H 2.135598 7.884408 3.962106 6.556524 4.572161 44 H 2.821544 5.160971 2.696461 3.633611 2.562784 45 H 4.113804 4.605196 3.796823 2.539766 3.070242 46 H 4.258948 7.389603 6.179856 2.648047 3.061398 47 H 4.432724 8.586349 6.758269 3.889274 2.512535 48 H 3.076800 7.833466 5.640707 3.743057 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.726913 2.457405 0.000000 39 H 6.291843 4.957325 4.303440 0.000000 40 H 4.747464 4.298083 4.956548 2.472128 0.000000 41 H 8.219357 8.790201 10.065180 7.333055 5.455595 42 H 11.095112 12.212104 13.878815 11.571711 9.507929 43 H 9.719351 11.123947 13.085611 11.529315 9.238721 44 H 5.985866 7.000232 8.945418 8.242357 6.075931 45 H 4.836267 5.447277 7.241124 6.598894 4.561233 46 H 5.816752 6.899192 8.475806 6.380819 4.040727 47 H 5.393040 7.007437 8.908420 7.555998 5.157800 48 H 6.714309 8.125863 9.936821 8.085833 5.700268 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950477 2.518510 0.000000 44 H 4.475545 5.984468 4.538681 0.000000 45 H 4.538516 7.176782 6.087471 1.771966 0.000000 46 H 3.518045 6.436029 6.082747 4.762078 4.411225 47 H 4.911910 6.909462 6.006003 4.907014 4.852951 48 H 3.563922 5.172217 4.573857 4.424174 4.756211 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319167 0.0729738 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4786238044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4361676807 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000004 0.000011 -0.000023 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 914. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1363 257. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 914. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3664 3514. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000478 0.000001666 0.000001657 2 9 0.000000472 0.000001693 0.000001028 3 9 -0.000001123 -0.000000457 -0.000000883 4 8 -0.000000659 -0.000000411 -0.000000257 5 7 0.000002428 -0.000000776 0.000000087 6 7 0.000001108 -0.000001065 -0.000000788 7 7 0.000002833 -0.000000990 -0.000001822 8 7 -0.000000185 0.000000813 -0.000000131 9 7 -0.000000352 -0.000003131 -0.000002310 10 6 0.000001364 -0.000002393 0.000000161 11 6 0.000000990 -0.000000830 0.000001404 12 6 0.000001550 0.000000492 0.000000218 13 6 0.000000317 0.000000582 0.000000157 14 6 -0.000000614 0.000001155 0.000001233 15 6 -0.000001160 0.000001404 0.000000620 16 6 -0.000000753 0.000001025 0.000000207 17 6 0.000000602 0.000001329 0.000000334 18 6 -0.000000781 -0.000000103 0.000000956 19 6 0.000000639 -0.000002446 -0.000000825 20 6 -0.000000315 -0.000000048 -0.000000383 21 6 0.000000539 -0.000000068 -0.000000311 22 6 0.000000242 -0.000001447 -0.000000502 23 6 -0.000000424 -0.000002043 -0.000000842 24 6 -0.000000565 -0.000001474 -0.000001895 25 6 -0.000000171 -0.000001086 -0.000000999 26 6 -0.000001055 0.000001112 0.000000349 27 6 -0.000001005 -0.000000016 -0.000000103 28 6 -0.000001233 -0.000000173 -0.000000245 29 6 -0.000001298 0.000001120 0.000000459 30 6 -0.000000172 0.000001351 0.000000700 31 6 0.000000489 0.000001028 0.000001038 32 1 0.000002383 -0.000002261 -0.000000901 33 1 0.000001549 0.000000093 0.000000276 34 1 -0.000000195 -0.000000346 -0.000000459 35 1 -0.000000133 0.000001659 0.000001015 36 1 0.000000484 0.000001582 0.000000969 37 1 0.000000875 0.000000235 0.000000449 38 1 0.000000762 -0.000001052 -0.000000455 39 1 -0.000000901 -0.000002255 -0.000001697 40 1 -0.000001022 -0.000001012 -0.000000683 41 1 -0.000001048 -0.000000922 -0.000000559 42 1 -0.000000946 0.000000703 0.000000217 43 1 -0.000000022 0.000001861 0.000001234 44 1 0.000001102 0.000000935 0.000001019 45 1 0.000001314 0.000000708 0.000000199 46 1 -0.000002327 0.000000771 -0.000000070 47 1 -0.000002167 0.000001853 0.000000698 48 1 -0.000001897 0.000001635 0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003131 RMS 0.000001134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000915 RMS 0.000000205 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 DE= -7.80D-10 DEPred=-8.32D-10 R= 9.37D-01 Trust test= 9.37D-01 RLast= 2.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00032 0.00221 0.00353 0.00486 0.00638 Eigenvalues --- 0.00802 0.00993 0.01015 0.01247 0.01334 Eigenvalues --- 0.01507 0.01624 0.01833 0.01846 0.01918 Eigenvalues --- 0.01977 0.02066 0.02096 0.02148 0.02158 Eigenvalues --- 0.02200 0.02216 0.02230 0.02241 0.02310 Eigenvalues --- 0.02345 0.02441 0.02484 0.02641 0.02686 Eigenvalues --- 0.02884 0.03389 0.03856 0.04108 0.04421 Eigenvalues --- 0.04629 0.04815 0.05013 0.05346 0.05573 Eigenvalues --- 0.05747 0.06052 0.06541 0.06763 0.07309 Eigenvalues --- 0.07811 0.08136 0.08582 0.08919 0.10561 Eigenvalues --- 0.11884 0.12409 0.14105 0.14146 0.14600 Eigenvalues --- 0.15024 0.15345 0.15459 0.15598 0.15764 Eigenvalues --- 0.15878 0.15966 0.16015 0.16186 0.16991 Eigenvalues --- 0.17349 0.18412 0.18916 0.19355 0.20206 Eigenvalues --- 0.20953 0.21666 0.22057 0.22100 0.22553 Eigenvalues --- 0.22630 0.23108 0.23305 0.23409 0.24273 Eigenvalues --- 0.24883 0.25369 0.25449 0.26766 0.26931 Eigenvalues --- 0.28429 0.28538 0.29805 0.30477 0.31502 Eigenvalues --- 0.31871 0.32485 0.33082 0.33435 0.34085 Eigenvalues --- 0.34428 0.34577 0.34728 0.34954 0.35090 Eigenvalues --- 0.35267 0.35327 0.35480 0.35523 0.35579 Eigenvalues --- 0.35628 0.35675 0.36040 0.36173 0.36577 Eigenvalues --- 0.37719 0.37986 0.39136 0.39661 0.41317 Eigenvalues --- 0.41703 0.42102 0.42857 0.43807 0.44599 Eigenvalues --- 0.44968 0.45999 0.46378 0.46558 0.48135 Eigenvalues --- 0.48671 0.49128 0.49516 0.49878 0.50330 Eigenvalues --- 0.51158 0.52996 0.54648 0.56172 0.59940 Eigenvalues --- 0.62049 0.66636 1.26673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 124 123 122 121 120 RFO step: Lambda=-2.18843542D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.32968 0.01667 0.39888 0.01195 0.24281 Iteration 1 RMS(Cart)= 0.00002469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24658 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 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0.00000 0.00002 0.00002 3.10871 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 -0.00001 0.00239 D112 -3.13721 0.00000 0.00000 0.00000 -0.00001 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.432422D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927638 6.677175 2 9 0 -2.007190 10.812283 2.835657 3 9 0 2.411858 9.469654 -0.000246 4 8 0 1.072979 8.393463 4.471045 5 7 0 1.117301 11.169579 5.084523 6 7 0 2.151590 10.906439 5.915108 7 7 0 2.699986 12.550479 4.462613 8 7 0 -0.511371 7.358191 6.486196 9 7 0 3.789787 4.282031 11.978691 10 6 0 3.071507 11.759066 5.503630 11 6 0 1.464431 12.145033 4.227296 12 6 0 -0.104893 10.396127 5.145260 13 6 0 -0.064508 9.169026 4.193354 14 6 0 -1.365196 8.319401 4.372102 15 6 0 -1.373700 7.104198 3.433481 16 6 0 -1.499364 7.859271 5.800301 17 6 0 -2.209258 7.235650 8.040493 18 6 0 -0.890937 7.007114 7.765296 19 6 0 2.997878 4.744371 11.268489 20 6 0 0.109702 6.429019 8.681376 21 6 0 -0.108376 6.398521 10.064197 22 6 0 0.832848 5.843708 10.916352 23 6 0 2.017545 5.316273 10.389641 24 6 0 2.251311 5.349011 9.010557 25 6 0 1.300625 5.902651 8.167338 26 6 0 0.062359 9.652427 2.751281 27 6 0 1.187884 9.325572 1.997032 28 6 0 1.313107 9.799818 0.701467 29 6 0 0.352729 10.600369 0.105748 30 6 0 -0.775810 10.932616 0.846835 31 6 0 -0.899423 10.457755 2.141262 32 1 0 4.042479 11.816364 5.974938 33 1 0 0.795194 12.524378 3.468580 34 1 0 0.904866 7.946717 5.320360 35 1 0 -2.219825 8.956957 4.135786 36 1 0 -2.757766 7.022012 8.945710 37 1 0 -1.011555 6.825653 10.485798 38 1 0 0.658276 5.825578 11.985910 39 1 0 3.170042 4.940526 8.605480 40 1 0 1.475447 5.924322 7.098185 41 1 0 1.961244 8.705610 2.430037 42 1 0 0.485205 10.953925 -0.909479 43 1 0 -1.559186 11.555854 0.432561 44 1 0 -0.946175 11.045200 4.900601 45 1 0 -0.210370 10.061415 6.177554 46 1 0 -0.494482 6.482345 3.614605 47 1 0 -2.270272 6.502782 3.599873 48 1 0 -1.364978 7.426617 2.389910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904087 0.000000 3 F 8.727957 5.419685 0.000000 4 O 4.649237 4.244128 4.789909 0.000000 5 N 5.471792 3.866200 5.515478 2.843438 0.000000 6 N 5.993315 5.175647 6.092906 3.092535 1.352356 7 N 7.660544 5.275017 5.430618 4.464080 2.190558 8 N 2.553184 5.243534 7.421420 2.764558 4.375378 9 N 9.348872 12.642950 13.126501 8.980516 10.104951 10 C 7.268709 5.814434 5.997432 4.048165 2.083762 11 C 6.607281 3.970520 5.091894 3.779805 1.344190 12 C 4.096439 3.020957 5.802467 2.419218 1.447645 13 C 4.035581 2.884032 4.879452 1.404453 2.488587 14 C 2.848908 2.997879 5.891235 2.441305 3.846277 15 C 3.717718 3.809015 5.631724 2.953808 5.045627 16 C 1.733276 4.215125 7.178951 2.944356 4.279885 17 C 1.718018 6.318501 9.539339 4.985436 5.939660 18 C 2.539614 6.326664 8.790688 4.078114 5.342816 19 C 8.191631 11.531822 12.233402 7.951501 9.113798 20 C 3.986081 7.607014 9.482402 4.744874 6.035356 21 C 4.704319 8.679780 10.820187 6.054646 7.004458 22 C 6.078632 9.902030 11.610895 6.935482 7.902914 23 C 6.760638 10.171887 11.196241 6.737291 7.950843 24 C 6.292518 9.279631 9.909594 5.591451 7.111873 25 C 4.975495 7.966991 8.981525 4.463021 6.105562 26 C 5.265186 2.373904 3.622768 2.358798 2.976352 27 C 6.429382 3.622443 2.346912 2.646275 3.596935 28 C 7.599729 4.074828 1.344866 4.030535 4.596277 29 C 7.843495 3.614765 2.351545 4.944189 5.069198 30 C 6.923746 2.342261 3.608190 4.795854 4.647367 31 C 5.599881 1.354630 4.065339 3.685045 3.638222 32 H 8.069197 6.889249 6.623353 4.774503 3.125353 33 H 6.765707 3.344430 4.896703 4.259878 2.133191 34 H 4.127218 4.781765 5.735783 0.974258 3.238454 35 H 2.848825 2.275475 6.230740 3.357452 4.114877 36 H 2.453915 7.229264 10.618196 6.047984 6.864927 37 H 4.432349 8.683845 11.343175 6.555957 7.250897 38 H 6.777347 10.756350 12.649991 7.952308 8.740606 39 H 7.114991 9.724819 9.754299 5.780484 7.443922 40 H 4.914945 7.361390 7.989616 3.627741 5.629905 41 H 6.571683 4.511216 2.587101 2.247702 3.718828 42 H 8.877667 4.500904 2.596490 5.987610 6.031095 43 H 7.363064 2.555089 4.506523 5.765272 5.380850 44 H 4.130920 2.333237 6.146303 3.360537 2.075388 45 H 3.541909 3.867898 6.737320 2.709469 2.045839 46 H 4.208363 4.652248 5.517063 2.615873 5.169977 47 H 3.467305 4.384637 6.609503 3.938393 5.954732 48 H 4.613221 3.474746 4.914402 3.348066 5.237596 6 7 8 9 10 6 N 0.000000 7 N 2.261271 0.000000 8 N 4.472981 6.431761 0.000000 9 N 9.128719 11.227035 7.624318 0.000000 10 C 1.320051 1.359440 5.759353 9.917076 0.000000 11 C 2.203409 1.321497 5.649803 11.283536 2.088227 12 C 2.438196 3.602025 3.345502 9.962252 3.474989 13 C 3.300626 4.375974 2.955661 9.967436 4.273140 14 C 4.630487 5.868212 2.474335 10.036653 5.726778 15 C 5.748320 6.878663 3.182325 10.375299 6.761153 16 C 4.756877 6.436721 1.302944 8.885058 6.015753 17 C 6.083498 8.071512 2.305142 7.760271 7.401584 18 C 5.280616 7.384533 1.379646 6.862065 6.587651 19 C 8.206460 10.360695 6.482069 1.159855 9.079922 20 C 5.645249 7.872725 2.463313 5.387473 6.876028 21 C 6.530215 8.781299 3.726321 4.831200 7.723074 22 C 7.237595 9.493036 4.871024 3.508687 8.324700 23 C 7.161660 9.377053 5.079541 2.595299 8.154356 24 C 6.362135 8.529141 4.247542 3.509298 7.352555 25 C 5.552889 7.738011 2.868478 4.832054 6.673003 26 C 3.993398 4.276031 4.420664 11.308402 4.590025 27 C 4.333496 4.331924 5.187547 11.482191 4.665422 28 C 5.395342 4.861665 6.538605 12.796707 5.476440 29 C 6.089190 5.319287 7.208918 13.881697 6.153979 30 C 5.853011 5.269961 6.681978 13.747478 6.096770 31 C 4.873593 4.766960 5.351292 12.526103 5.363508 32 H 2.099287 2.151358 6.393296 9.637171 1.080833 33 H 3.231568 2.148724 6.123937 12.219896 3.147814 34 H 3.266190 5.015257 1.926464 8.129334 4.388841 35 H 5.106440 6.101209 3.316518 10.930760 6.141743 36 H 6.955221 8.969345 3.347912 7.718608 8.262446 37 H 6.895615 9.100985 4.065784 5.634858 8.113690 38 H 8.056039 10.295283 5.827850 3.491267 9.113173 39 H 6.623251 8.677308 4.887665 3.492313 7.491573 40 H 5.165107 7.235447 2.525462 5.645585 6.255738 41 H 4.126209 4.411363 4.937792 10.681218 4.472500 42 H 7.025245 6.026078 8.283626 14.884198 6.961693 43 H 6.652061 5.947365 7.440752 14.657187 6.870252 44 H 3.262610 3.968903 4.036978 10.875161 4.124927 45 H 2.522261 4.196025 2.737386 9.113491 3.755917 46 H 5.645052 6.909847 3.002236 9.651645 6.642927 47 H 6.656228 7.875431 3.486591 10.576419 7.732232 48 H 6.074737 6.861048 4.184839 11.331581 6.938859 11 12 13 14 15 11 C 0.000000 12 C 2.522718 0.000000 13 C 3.345956 1.553555 0.000000 14 C 4.760590 2.549300 1.563842 0.000000 15 C 5.839105 3.921334 2.560255 1.535514 0.000000 16 C 5.442994 2.968041 2.521220 1.506477 2.487522 17 C 7.220700 4.774866 4.810237 3.917148 4.684016 18 C 6.668089 4.355211 4.256245 3.668894 4.359714 19 C 10.329553 8.891764 8.888944 8.909401 9.277222 20 C 7.372037 5.318657 5.261210 4.931401 5.495158 21 C 8.340595 6.338517 6.491873 6.137534 6.787151 22 C 9.211356 7.410087 7.553920 7.334008 7.902598 23 C 9.214792 7.603499 7.587663 7.528114 7.942631 24 C 8.347735 6.779793 6.569702 6.589204 6.879329 25 C 7.383637 5.594619 5.322156 5.229828 5.568226 26 C 3.218309 2.512410 1.526220 2.538096 3.003520 27 C 3.605539 3.567730 2.533145 3.629264 3.682336 28 C 4.237263 4.702511 3.806442 4.778965 4.684998 29 C 4.539716 5.064367 4.351017 5.133795 5.126166 30 C 4.232747 4.383424 3.849076 4.427615 4.658862 31 C 3.575787 3.107907 2.563003 3.125084 3.625067 32 H 3.131870 4.461629 5.200941 6.636323 7.615676 33 H 1.080477 2.854972 3.538753 4.813052 5.838124 34 H 4.374215 2.655162 1.924544 2.488226 3.076039 35 H 4.872982 2.750125 2.166490 1.092114 2.154502 36 H 8.144674 5.732871 5.869258 4.953823 5.683930 37 H 8.578762 6.487809 6.781088 6.303461 7.067101 38 H 10.038998 8.262375 8.510287 8.263393 8.883008 39 H 8.601309 7.243059 6.914433 7.064465 7.216415 40 H 6.851231 5.129175 4.619265 4.608382 4.789551 41 H 3.912364 3.807783 2.725384 3.871173 3.833181 42 H 5.363215 6.108946 5.433870 6.185450 6.094032 43 H 4.887679 5.066505 4.698359 5.102180 5.371887 44 H 2.733861 1.090371 2.190334 2.808000 4.226904 45 H 3.309068 1.090315 2.180523 2.761864 4.198620 46 H 6.023186 4.220471 2.781741 2.169498 1.092032 47 H 6.795341 4.715424 3.510908 2.171545 1.092350 48 H 5.800430 4.242376 2.824822 2.173970 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431320 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734913 6.613675 5.702214 0.000000 20 C 3.596569 2.537511 1.474677 4.227618 0.000000 21 C 4.716932 3.034776 2.503544 3.719590 1.400243 22 C 5.972913 4.411630 3.775461 2.453548 2.420878 23 C 6.316449 5.202727 4.266778 1.435444 2.792175 24 C 5.538476 4.939343 3.764797 2.453815 2.421005 25 C 4.155859 3.756628 2.486849 3.720137 1.399856 26 C 3.866641 6.243142 5.748635 10.259100 6.749713 27 C 4.882232 7.240979 6.555121 10.498734 7.364303 28 C 6.137901 8.534830 7.909152 11.834609 8.745823 29 C 6.585727 8.991401 8.551424 12.880074 9.539424 30 C 5.874164 8.214076 7.955371 12.694329 9.080008 31 C 4.527760 6.848252 6.598239 11.451550 7.747396 32 H 6.811836 8.020827 7.118487 8.895277 7.198265 33 H 5.697819 7.609189 7.193400 11.234719 8.049630 34 H 2.453225 4.195535 3.175764 7.072197 3.772549 35 H 2.120044 4.267288 4.329108 9.790085 5.699084 36 H 3.489724 1.079777 2.208767 6.611383 2.940048 37 H 4.822884 2.753562 2.729214 4.584746 2.161128 38 H 6.859524 5.077141 4.648620 2.675339 3.403677 39 H 6.179923 5.875685 4.633383 2.675769 3.403976 40 H 3.778628 4.023006 2.686493 4.593639 2.150924 41 H 4.904159 7.143605 6.283695 9.740856 6.905818 42 H 7.650917 10.059209 9.629268 13.898741 10.611328 43 H 6.517740 8.773106 8.654860 13.586040 9.854572 44 H 3.356429 5.095779 4.951330 9.788054 6.059559 45 H 2.579392 3.930781 3.508967 8.030034 4.423333 46 H 2.771819 4.805873 4.202474 8.590638 5.102945 47 H 2.697451 4.501103 4.416748 9.468531 5.611719 48 H 3.440350 5.716499 5.412529 10.249787 6.538534 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407637 1.399686 0.000000 24 C 2.789220 2.426688 1.399139 0.000000 25 C 2.414383 2.789152 2.407581 1.386124 0.000000 26 C 8.005985 9.042588 8.998307 7.905026 6.702820 27 C 8.679117 9.581425 9.338025 8.132248 7.057038 28 C 10.062313 10.964732 10.698558 9.472639 8.421835 29 C 10.818449 11.820554 11.681256 10.510804 9.378502 30 C 10.293845 11.396488 11.419776 10.343426 9.121507 31 C 8.937339 10.064413 10.147872 9.122149 7.867832 32 H 7.956422 8.389990 8.114255 7.365454 6.877237 33 H 9.046807 10.005103 10.067373 9.182575 8.135174 34 H 5.091912 5.978543 5.818497 4.709411 3.527055 35 H 6.793369 8.061465 8.385737 7.534701 6.162448 36 H 2.942621 4.261964 5.272388 5.281475 4.281281 37 H 1.084399 2.133405 3.385694 3.873383 3.401965 38 H 2.146858 1.083862 2.157563 3.408460 3.872989 39 H 3.873194 3.408570 2.157004 1.083981 2.147644 40 H 3.395672 3.872704 3.390764 2.142456 1.083569 41 H 8.239320 9.026700 8.651363 7.392844 6.419472 42 H 11.896453 12.887415 12.720114 11.530017 10.419639 43 H 11.021404 12.176220 12.282867 11.252858 9.998200 44 H 6.996874 8.149215 8.469581 7.717656 6.493496 45 H 5.341646 6.429119 6.724705 6.024328 4.851563 46 H 6.461682 7.448837 7.319229 6.159555 4.928065 47 H 6.817048 7.974622 8.117520 7.145026 5.828653 48 H 7.844151 8.946299 8.938160 7.824766 6.542674 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825199 2.428898 1.384950 0.000000 30 C 2.443016 2.785971 2.380743 1.390395 0.000000 31 C 1.394884 2.378968 2.720511 2.394063 1.384310 32 H 5.560211 5.493314 6.270999 7.038487 7.091852 33 H 3.049536 3.542883 3.917700 3.899516 3.446057 34 H 3.196784 3.609134 4.993477 5.876980 5.634952 35 H 2.758424 4.040127 4.998657 5.055695 4.099465 36 H 7.296790 8.316169 9.604986 10.031188 9.209384 37 H 8.304619 9.118458 10.487271 11.129025 10.480092 38 H 10.013903 10.597553 11.981738 12.807429 12.337643 39 H 8.132118 8.174911 9.462259 10.593229 10.567472 40 H 5.898403 6.137830 7.480898 8.486465 8.320489 41 H 2.146025 1.081634 2.146003 3.402903 3.867499 42 H 3.908178 3.404863 2.147680 1.083161 2.162233 43 H 3.410119 3.868866 3.377283 2.162216 1.083387 44 H 2.752551 3.992749 4.928292 4.987549 4.058906 45 H 3.461358 4.469154 5.690074 6.121632 5.430955 46 H 3.332390 3.678429 4.770680 5.476127 5.248297 47 H 4.010180 4.743004 5.666729 5.989930 5.425502 48 H 2.668728 3.205852 3.956648 4.270903 3.875594 31 32 33 34 35 31 C 0.000000 32 H 6.400413 0.000000 33 H 2.984030 4.162688 0.000000 34 H 4.434798 5.024664 4.939240 0.000000 35 H 2.823825 7.125668 4.718262 3.491059 0.000000 36 H 7.845909 8.834853 8.538062 5.235754 5.212366 37 H 9.101430 8.414173 9.218523 5.622385 6.806249 38 H 10.990932 9.136417 10.836862 6.999257 8.928238 39 H 9.422657 7.413369 9.462687 4.996021 8.072208 40 H 7.124823 6.524377 7.562904 2.752510 5.623853 41 H 3.367019 5.155061 4.125680 3.169514 4.522621 42 H 3.386797 7.796999 4.661525 6.930389 6.062983 43 H 2.135596 7.884445 3.962141 6.556524 4.572154 44 H 2.821566 5.160966 2.696483 3.633613 2.562788 45 H 4.113822 4.605174 3.796826 2.539780 3.070269 46 H 4.258944 7.389651 6.179867 2.648048 3.061396 47 H 4.432672 8.586379 6.758250 3.889283 2.512513 48 H 3.076745 7.833447 5.640659 3.743024 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336596 0.000000 38 H 4.726903 2.457401 0.000000 39 H 6.291839 4.957323 4.303440 0.000000 40 H 4.747458 4.298081 4.956549 2.472134 0.000000 41 H 8.219340 8.790169 10.065139 7.333017 5.455563 42 H 11.095113 12.212094 13.878794 11.571679 9.507900 43 H 9.719364 11.123951 13.085606 11.529301 9.238707 44 H 5.985884 7.000234 8.945407 8.242354 6.075938 45 H 4.836309 5.447295 7.241123 6.598902 4.561259 46 H 5.816732 6.899167 8.475785 6.380812 4.040709 47 H 5.393072 7.007466 8.908457 7.556041 5.157830 48 H 6.714318 8.125851 9.936805 8.085812 5.700242 41 42 43 44 45 41 H 0.000000 42 H 4.287887 0.000000 43 H 4.950478 2.518516 0.000000 44 H 4.475540 5.984497 4.538715 0.000000 45 H 4.538502 7.176798 6.087495 1.771962 0.000000 46 H 3.518054 6.436004 6.082722 4.762085 4.411255 47 H 4.911894 6.909383 6.005918 4.907004 4.852989 48 H 3.563873 5.172141 4.573788 4.424150 4.756209 46 47 48 46 H 0.000000 47 H 1.775969 0.000000 48 H 1.774625 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319150 0.0729738 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4770517616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4345956657 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000001 -0.000004 0.000008 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1640 136. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2908 1512. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001306 0.000002819 0.000000237 2 9 0.000000704 0.000001790 0.000001366 3 9 -0.000001885 -0.000000363 -0.000000402 4 8 -0.000001478 -0.000001320 0.000000827 5 7 0.000000138 -0.000002284 -0.000000607 6 7 0.000000143 0.000001245 -0.000002271 7 7 0.000002901 -0.000001193 0.000001373 8 7 -0.000000461 -0.000000968 -0.000000477 9 7 -0.000000113 -0.000002863 -0.000002642 10 6 0.000004563 -0.000002590 -0.000001282 11 6 0.000000610 -0.000000617 0.000000881 12 6 0.000000020 0.000000880 0.000000108 13 6 0.000000751 0.000001220 0.000000075 14 6 0.000000021 0.000002231 0.000001466 15 6 -0.000000887 0.000000327 -0.000000487 16 6 0.000000599 0.000001305 0.000001925 17 6 0.000000843 0.000000138 -0.000000378 18 6 0.000000408 0.000001279 0.000000818 19 6 -0.000000243 -0.000002957 -0.000001795 20 6 0.000000478 0.000000140 -0.000000236 21 6 0.000000464 -0.000001033 0.000001587 22 6 0.000001050 -0.000000498 -0.000000931 23 6 -0.000000811 -0.000000963 -0.000001347 24 6 -0.000001379 -0.000002172 -0.000001771 25 6 0.000001077 -0.000001590 0.000000173 26 6 -0.000002453 0.000001480 0.000000620 27 6 -0.000001828 -0.000000191 0.000001223 28 6 0.000000368 0.000000083 -0.000001977 29 6 -0.000001858 0.000001160 0.000001237 30 6 -0.000000739 0.000000921 0.000002180 31 6 0.000002819 -0.000000269 0.000000518 32 1 0.000003030 -0.000002320 -0.000000663 33 1 0.000001175 -0.000000798 0.000000187 34 1 0.000000427 0.000000521 -0.000001692 35 1 -0.000000438 0.000002879 0.000000787 36 1 -0.000000122 0.000001702 0.000001430 37 1 0.000000680 0.000000572 0.000000386 38 1 0.000000461 -0.000001515 -0.000000200 39 1 -0.000000818 -0.000002033 -0.000001879 40 1 -0.000000626 -0.000001091 -0.000000472 41 1 -0.000000912 -0.000000670 -0.000001087 42 1 -0.000000938 0.000000940 -0.000000063 43 1 0.000000358 0.000002154 0.000000787 44 1 0.000001525 0.000001554 0.000000657 45 1 0.000000633 -0.000000927 0.000000436 46 1 -0.000002670 0.000001153 0.000000152 47 1 -0.000002045 0.000001703 0.000000991 48 1 -0.000002234 0.000001029 0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004563 RMS 0.000001384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003075 RMS 0.000000658 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 DE= 2.24D-10 DEPred=-3.43D-11 R=-6.53D+00 Trust test=-6.53D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00199 0.00330 0.00364 0.00536 0.00791 Eigenvalues --- 0.00849 0.00950 0.01158 0.01315 0.01433 Eigenvalues --- 0.01562 0.01707 0.01793 0.01889 0.01930 Eigenvalues --- 0.01999 0.02053 0.02085 0.02145 0.02166 Eigenvalues --- 0.02195 0.02214 0.02227 0.02252 0.02285 Eigenvalues --- 0.02361 0.02416 0.02445 0.02556 0.02723 Eigenvalues --- 0.02826 0.03507 0.03648 0.03911 0.04431 Eigenvalues --- 0.04732 0.04857 0.05304 0.05455 0.05599 Eigenvalues --- 0.05939 0.05993 0.06578 0.07153 0.07231 Eigenvalues --- 0.07976 0.08231 0.08773 0.09117 0.11272 Eigenvalues --- 0.12150 0.13079 0.14000 0.14453 0.14569 Eigenvalues --- 0.14976 0.15192 0.15433 0.15596 0.15752 Eigenvalues --- 0.15934 0.15972 0.16061 0.16166 0.17274 Eigenvalues --- 0.17829 0.18284 0.18705 0.19332 0.20404 Eigenvalues --- 0.20903 0.21642 0.22087 0.22255 0.22412 Eigenvalues --- 0.22644 0.23030 0.23171 0.23291 0.24380 Eigenvalues --- 0.24819 0.25126 0.25488 0.26611 0.26947 Eigenvalues --- 0.27664 0.28490 0.30016 0.30455 0.31445 Eigenvalues --- 0.31976 0.32589 0.33036 0.33921 0.34358 Eigenvalues --- 0.34418 0.34546 0.34677 0.34916 0.34973 Eigenvalues --- 0.35276 0.35335 0.35368 0.35486 0.35565 Eigenvalues --- 0.35651 0.35806 0.35909 0.36330 0.36554 Eigenvalues --- 0.37234 0.37932 0.39350 0.39636 0.41285 Eigenvalues --- 0.41538 0.42102 0.43305 0.44125 0.44596 Eigenvalues --- 0.44740 0.46040 0.46286 0.46640 0.48042 Eigenvalues --- 0.48810 0.48918 0.49434 0.49604 0.50548 Eigenvalues --- 0.51403 0.52599 0.54326 0.55625 0.60163 Eigenvalues --- 0.62022 0.66972 1.27060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 125 124 123 122 121 RFO step: Lambda=-2.31791071D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04665 0.18003 0.01369 0.74449 0.01515 Iteration 1 RMS(Cart)= 0.00002449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24658 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 -0.00001 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88414 0.00000 0.00000 0.00000 -0.00001 2.88413 R23 2.90170 0.00000 0.00001 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 -0.00001 0.00000 -0.00001 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00001 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11293 0.00000 0.00000 0.00000 0.00001 2.11294 A5 2.25558 0.00000 0.00000 0.00000 -0.00001 2.25557 A6 1.78836 0.00000 0.00001 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 -0.00001 0.00000 -0.00001 2.14437 A14 2.20984 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95450 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86024 0.00000 0.00001 0.00000 0.00001 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91788 0.00000 -0.00001 0.00000 -0.00001 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91355 0.00000 0.00000 0.00000 0.00001 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-3.11601 0.00000 0.00000 0.00000 0.00000 -3.11601 D88 0.01590 0.00000 0.00001 0.00000 0.00002 0.01591 D89 3.13798 0.00000 0.00001 0.00000 0.00001 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 -0.00001 0.00000 -0.00001 0.00605 D92 -3.13152 0.00000 -0.00001 0.00000 -0.00001 -3.13153 D93 3.14159 0.00000 0.00000 0.00000 -0.00001 3.14158 D94 0.00316 0.00000 -0.00001 0.00000 -0.00001 0.00315 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00403 D96 3.14073 0.00000 -0.00001 0.00000 -0.00001 3.14072 D97 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 D98 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13508 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00001 0.00334 D101 -3.10965 0.00000 0.00002 0.00000 0.00001 -3.10964 D102 0.02717 0.00000 0.00001 0.00000 0.00001 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02215 0.00000 -0.00001 0.00001 -0.00001 -0.02216 D106 3.10871 0.00000 -0.00002 0.00000 -0.00001 3.10870 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00239 0.00000 0.00000 0.00000 0.00000 0.00239 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 -0.00001 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 -0.00001 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.179978D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992892 7.927657 6.677171 2 9 0 -2.007182 10.812281 2.835665 3 9 0 2.411858 9.469677 -0.000258 4 8 0 1.072984 8.393459 4.471028 5 7 0 1.117288 11.169566 5.084519 6 7 0 2.151584 10.906412 5.915086 7 7 0 2.699968 12.550472 4.462614 8 7 0 -0.511361 7.358185 6.486193 9 7 0 3.789775 4.281981 11.978674 10 6 0 3.071504 11.759037 5.503609 11 6 0 1.464408 12.145034 4.227307 12 6 0 -0.104907 10.396116 5.145249 13 6 0 -0.064507 9.169017 4.193342 14 6 0 -1.365189 8.319388 4.372094 15 6 0 -1.373695 7.104172 3.433484 16 6 0 -1.499352 7.859268 5.800298 17 6 0 -2.209247 7.235676 8.040494 18 6 0 -0.890926 7.007132 7.765302 19 6 0 2.997861 4.744342 11.268493 20 6 0 0.109711 6.429042 8.681390 21 6 0 -0.108379 6.398530 10.064210 22 6 0 0.832837 5.843702 10.916365 23 6 0 2.017536 5.316271 10.389655 24 6 0 2.251316 5.349029 9.010574 25 6 0 1.300641 5.902682 8.167356 26 6 0 0.062359 9.652420 2.751272 27 6 0 1.187881 9.325570 1.997018 28 6 0 1.313107 9.799834 0.701458 29 6 0 0.352732 10.600398 0.105753 30 6 0 -0.775805 10.932638 0.846845 31 6 0 -0.899417 10.457756 2.141263 32 1 0 4.042482 11.816324 5.974908 33 1 0 0.795161 12.524382 3.468601 34 1 0 0.904888 7.946721 5.320348 35 1 0 -2.219818 8.956945 4.135776 36 1 0 -2.757757 7.022062 8.945716 37 1 0 -1.011561 6.825660 10.485808 38 1 0 0.658250 5.825548 11.985920 39 1 0 3.170053 4.940553 8.605499 40 1 0 1.475476 5.924366 7.098205 41 1 0 1.961242 8.705600 2.430010 42 1 0 0.485207 10.953969 -0.909469 43 1 0 -1.559175 11.555888 0.432578 44 1 0 -0.946183 11.045193 4.900581 45 1 0 -0.210399 10.061395 6.177538 46 1 0 -0.494469 6.482331 3.614609 47 1 0 -2.270258 6.502749 3.599900 48 1 0 -1.364993 7.426575 2.389908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904064 0.000000 3 F 8.727955 5.419683 0.000000 4 O 4.649235 4.244118 4.789909 0.000000 5 N 5.471753 3.866175 5.515478 2.843431 0.000000 6 N 5.993278 5.175618 6.092885 3.092509 1.352353 7 N 7.660505 5.274991 5.430611 4.464068 2.190558 8 N 2.553188 5.243531 7.421432 2.764567 4.375364 9 N 9.348875 12.642948 13.126525 8.980532 10.104968 10 C 7.268674 5.814407 5.997405 4.048138 2.083765 11 C 6.607240 3.970495 5.091906 3.779805 1.344189 12 C 4.096405 3.020931 5.802468 2.419222 1.447643 13 C 4.035569 2.884023 4.879453 1.404452 2.488580 14 C 2.848903 2.997881 5.891241 2.441304 3.846265 15 C 3.717718 3.809037 5.631750 2.953810 5.045625 16 C 1.733276 4.215119 7.178957 2.944356 4.279861 17 C 1.718019 6.318480 9.539344 4.985438 5.939622 18 C 2.539618 6.326651 8.790702 4.078123 5.342787 19 C 8.191633 11.531822 12.233435 7.951524 9.113812 20 C 3.986087 7.607004 9.482423 4.744889 6.035333 21 C 4.704326 8.679776 10.820215 6.054671 7.004452 22 C 6.078638 9.902030 11.610929 6.935510 7.902921 23 C 6.760641 10.171885 11.196275 6.737314 7.950847 24 C 6.292520 9.279625 9.909622 5.591467 7.111861 25 C 4.975500 7.966981 8.981547 4.463030 6.105535 26 C 5.265173 2.373900 3.622770 2.358793 2.976348 27 C 6.429374 3.622439 2.346913 2.646272 3.596938 28 C 7.599725 4.074826 1.344865 4.030534 4.596274 29 C 7.843486 3.614762 2.351546 4.944185 5.069182 30 C 6.923733 2.342259 3.608190 4.795847 4.647345 31 C 5.599866 1.354631 4.065336 3.685036 3.638204 32 H 8.069163 6.889222 6.623315 4.774471 3.125356 33 H 6.765659 3.344402 4.896726 4.259879 2.133187 34 H 4.127229 4.781760 5.735783 0.974256 3.238434 35 H 2.848818 2.275473 6.230738 3.357448 4.114860 36 H 2.453913 7.229236 10.618201 6.047987 6.864882 37 H 4.432357 8.683841 11.343201 6.555982 7.250891 38 H 6.777354 10.756357 12.650031 7.952344 8.740628 39 H 7.114993 9.724810 9.754326 5.780494 7.443906 40 H 4.914952 7.361377 7.989632 3.627738 5.629862 41 H 6.571682 4.511214 2.587098 2.247707 3.718844 42 H 8.877660 4.500901 2.596492 5.987607 6.031078 43 H 7.363052 2.555091 4.506521 5.765266 5.380823 44 H 4.130898 2.333204 6.146293 3.360542 2.075383 45 H 3.541855 3.867865 6.737324 2.709475 2.045846 46 H 4.208369 4.652260 5.517086 2.615870 5.169968 47 H 3.467298 4.384670 6.609539 3.938390 5.954723 48 H 4.613216 3.474783 4.914444 3.348083 5.237616 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472958 6.431746 0.000000 9 N 9.128738 11.227055 7.624313 0.000000 10 C 1.320052 1.359440 5.759331 9.917093 0.000000 11 C 2.203405 1.321499 5.649792 11.283555 2.088229 12 C 2.438196 3.602022 3.345499 9.962273 3.474991 13 C 3.300607 4.375965 2.955665 9.967448 4.273122 14 C 4.630465 5.868200 2.474338 10.036651 5.726758 15 C 5.748300 6.878664 3.182322 10.375281 6.761137 16 C 4.756847 6.436698 1.302944 8.885054 6.015725 17 C 6.083462 8.071473 2.305142 7.760273 7.401548 18 C 5.280582 7.384503 1.379648 6.862063 6.587618 19 C 8.206476 10.360713 6.482068 1.159855 9.079936 20 C 5.645221 7.872699 2.463316 5.387469 6.875998 21 C 6.530211 8.781291 3.726330 4.831206 7.723067 22 C 7.237604 9.493041 4.871032 3.508697 8.324707 23 C 7.161662 9.377056 5.079542 2.595298 8.154356 24 C 6.362114 8.529127 4.247540 3.509283 7.352531 25 C 5.552849 7.737980 2.868475 4.832039 6.672960 26 C 3.993378 4.276024 4.420668 11.308412 4.590005 27 C 4.333478 4.331923 5.187554 11.482208 4.665402 28 C 5.395319 4.861655 6.538616 12.796726 5.476412 29 C 6.089159 5.319262 7.208926 13.881711 6.153943 30 C 5.852978 5.269931 6.681982 13.747486 6.096735 31 C 4.873565 4.766939 5.351294 12.526108 5.363480 32 H 2.099289 2.151360 6.393270 9.637187 1.080835 33 H 3.231563 2.148729 6.123925 12.219911 3.147817 34 H 3.266149 5.015231 1.926481 8.129342 4.388800 35 H 5.106419 6.101193 3.316522 10.930761 6.141724 36 H 6.955179 8.969297 3.347914 7.718617 8.262404 37 H 6.895616 9.100977 4.065796 5.634872 8.113688 38 H 8.056069 10.295307 5.827861 3.491289 9.113202 39 H 6.623222 8.677288 4.887659 3.492289 7.491539 40 H 5.165043 7.235399 2.525453 5.645563 6.255672 41 H 4.126203 4.411376 4.937804 10.681241 4.472491 42 H 7.025213 6.026049 8.283636 14.884214 6.961655 43 H 6.652025 5.947326 7.440758 14.657194 6.870212 44 H 3.262612 3.968892 4.036987 10.875189 4.124927 45 H 2.522280 4.196035 2.737369 9.113517 3.755936 46 H 5.645023 6.909839 3.002233 9.651626 6.642900 47 H 6.656201 7.875428 3.486570 10.576373 7.732211 48 H 6.074739 6.861074 4.184843 11.331572 6.938867 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345955 1.553554 0.000000 14 C 4.760583 2.549290 1.563840 0.000000 15 C 5.839115 3.921333 2.560261 1.535516 0.000000 16 C 5.442973 2.968024 2.521216 1.506478 2.487522 17 C 7.220661 4.774838 4.810229 3.917145 4.684014 18 C 6.668062 4.355195 4.256244 3.668896 4.359716 19 C 10.329570 8.891784 8.888960 8.909403 9.277212 20 C 7.372016 5.318649 5.261215 4.931406 5.495162 21 C 8.340588 6.338524 6.491888 6.137544 6.787155 22 C 9.211361 7.410103 7.553939 7.334018 7.902599 23 C 9.214797 7.603511 7.587677 7.528119 7.942628 24 C 8.347727 6.779794 6.569709 6.589206 6.879329 25 C 7.383614 5.594608 5.322158 5.229830 5.568231 26 C 3.218313 2.512406 1.526217 2.538096 3.003536 27 C 3.605555 3.567733 2.533145 3.629264 3.682352 28 C 4.237270 4.702509 3.806442 4.778971 4.685026 29 C 4.539705 5.064354 4.351014 5.133802 5.126201 30 C 4.232727 4.383404 3.849070 4.427621 4.658897 31 C 3.575773 3.107889 2.562996 3.125087 3.625093 32 H 3.131873 4.461632 5.200921 6.636300 7.615654 33 H 1.080477 2.854958 3.538751 4.813044 5.838137 34 H 4.374200 2.655161 1.924546 2.488235 3.076049 35 H 4.872967 2.750109 2.166484 1.092115 2.154508 36 H 8.144624 5.732836 5.869248 4.953819 5.683931 37 H 8.578752 6.487815 6.781103 6.303472 7.067105 38 H 10.039018 8.262402 8.510314 8.263406 8.883009 39 H 8.601298 7.243056 6.914435 7.064464 7.216414 40 H 6.851196 5.129151 4.619257 4.608382 4.789561 41 H 3.912394 3.807799 2.725391 3.871175 3.833188 42 H 5.363202 6.108931 5.433868 6.185458 6.094070 43 H 4.887649 5.066481 4.698354 5.102191 5.371928 44 H 2.733843 1.090371 2.190337 2.808002 4.226911 45 H 3.309068 1.090316 2.180518 2.761839 4.198601 46 H 6.023189 4.220466 2.781741 2.169497 1.092030 47 H 6.795347 4.715416 3.510910 2.171545 1.092350 48 H 5.800465 4.242393 2.824843 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734910 6.613675 5.702212 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716938 3.034779 2.503548 3.719591 1.400245 22 C 5.972918 4.411632 3.775464 2.453552 2.420878 23 C 6.316449 5.202726 4.266777 1.435443 2.792172 24 C 5.538473 4.939344 3.764796 2.453807 2.421004 25 C 4.155857 3.756632 2.486849 3.720128 1.399857 26 C 3.866638 6.243134 5.748634 10.259115 6.749718 27 C 4.882233 7.240977 6.555127 10.498758 7.364316 28 C 6.137906 8.534831 7.909162 11.834636 8.745839 29 C 6.585730 8.991396 8.551429 12.880095 9.539434 30 C 5.874165 8.214065 7.955369 12.694341 9.080011 31 C 4.527758 6.848240 6.598234 11.451558 7.747395 32 H 6.811806 8.020792 7.118452 8.895290 7.198231 33 H 5.697797 7.609145 7.193370 11.234733 8.049607 34 H 2.453236 4.195548 3.175779 7.072213 3.772566 35 H 2.120047 4.267283 4.329109 9.790089 5.699088 36 H 3.489722 1.079778 2.208769 6.611387 2.940054 37 H 4.822892 2.753565 2.729219 4.584751 2.161130 38 H 6.859533 5.077143 4.648624 2.675348 3.403678 39 H 6.179918 5.875686 4.633381 2.675759 3.403976 40 H 3.778625 4.023012 2.686495 4.593627 2.150926 41 H 4.904164 7.143612 6.283708 9.740888 6.905840 42 H 7.650923 10.059206 9.629274 13.898764 10.611340 43 H 6.517745 8.773096 8.654859 13.586051 9.854574 44 H 3.356427 5.095764 4.951325 9.788079 6.059560 45 H 2.579355 3.930736 3.508936 8.030055 4.423316 46 H 2.771819 4.805877 4.202481 8.590629 5.102954 47 H 2.697441 4.501086 4.416733 9.468494 5.611704 48 H 3.440354 5.716496 5.412534 10.249786 6.538544 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386121 0.000000 26 C 8.005998 9.042605 8.998321 7.905034 6.702823 27 C 8.679138 9.581451 9.338049 8.132265 7.057049 28 C 10.062336 10.964760 10.698585 9.472661 8.421851 29 C 10.818465 11.820575 11.681276 10.510820 9.378513 30 C 10.293852 11.396500 11.419787 10.343433 9.121511 31 C 8.937345 10.064423 10.147879 9.122151 7.867830 32 H 7.956414 8.389996 8.114252 7.365422 6.877185 33 H 9.046795 10.005103 10.067375 9.182567 8.135153 34 H 5.091938 5.978569 5.818516 4.709421 3.527063 35 H 6.793378 8.061474 8.385742 7.534703 6.162450 36 H 2.942622 4.261966 5.272390 5.281483 4.281291 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872989 39 H 3.873196 3.408572 2.157005 1.083981 2.147641 40 H 3.395675 3.872704 3.390759 2.142451 1.083569 41 H 8.239351 9.026737 8.651396 7.392870 6.419492 42 H 11.896470 12.887437 12.720136 11.530037 10.419654 43 H 11.021410 12.176230 12.282877 11.252864 9.998204 44 H 6.996889 8.149238 8.469599 7.717663 6.493493 45 H 5.341648 6.429133 6.724717 6.024327 4.851547 46 H 6.461690 7.448841 7.319229 6.159558 4.928075 47 H 6.817029 7.974597 8.117491 7.145005 5.828640 48 H 7.844161 8.946307 8.938167 7.824775 6.542687 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443014 2.785970 2.380743 1.390394 0.000000 31 C 1.394880 2.378963 2.720508 2.394060 1.384308 32 H 5.560188 5.493288 6.270965 7.038446 7.091814 33 H 3.049545 3.542906 3.917718 3.899513 3.446039 34 H 3.196781 3.609131 4.993477 5.876978 5.634949 35 H 2.758418 4.040121 4.998656 5.055693 4.099463 36 H 7.296778 8.316166 9.604986 10.031180 9.209367 37 H 8.304632 9.118478 10.487292 11.129037 10.480097 38 H 10.013928 10.597586 11.981773 12.807455 12.337660 39 H 8.132123 8.174925 9.462279 10.593244 10.567477 40 H 5.898399 6.137834 7.480908 8.486472 8.320490 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147681 1.083161 2.162232 43 H 3.410118 3.868864 3.377281 2.162213 1.083387 44 H 2.752544 3.992744 4.928280 4.987524 4.058875 45 H 3.461352 4.469158 5.690074 6.121619 5.430933 46 H 3.332398 3.678439 4.770703 5.476157 5.248323 47 H 4.010199 4.743024 5.666766 5.989980 5.425552 48 H 2.668765 3.205887 3.956696 4.270960 3.875650 31 32 33 34 35 31 C 0.000000 32 H 6.400383 0.000000 33 H 2.984018 4.162694 0.000000 34 H 4.434793 5.024617 4.939229 0.000000 35 H 2.823823 7.125648 4.718244 3.491067 0.000000 36 H 7.845891 8.834812 8.538006 5.235767 5.212358 37 H 9.101435 8.414172 9.218507 5.622413 6.806259 38 H 10.990949 9.136448 10.836875 6.999290 8.928252 39 H 9.422657 7.413323 9.462679 4.996022 8.072207 40 H 7.124817 6.524299 7.562874 2.752502 5.623852 41 H 3.367016 5.155043 4.125714 3.169516 4.522618 42 H 3.386795 7.796956 4.661520 6.930389 6.062983 43 H 2.135598 7.884403 3.962110 6.556522 4.572158 44 H 2.821542 5.160969 2.696451 3.633620 2.562782 45 H 4.113802 4.605196 3.796814 2.539780 3.070239 46 H 4.258960 7.389616 6.179875 2.648053 3.061398 47 H 4.432709 8.586351 6.758261 3.889286 2.512525 48 H 3.076792 7.833448 5.640699 3.743045 2.474028 36 37 38 39 40 36 H 0.000000 37 H 2.336591 0.000000 38 H 4.726900 2.457403 0.000000 39 H 6.291848 4.957326 4.303442 0.000000 40 H 4.747472 4.298085 4.956549 2.472127 0.000000 41 H 8.219348 8.790199 10.065183 7.333039 5.455573 42 H 11.095107 12.212108 13.878822 11.571697 9.507912 43 H 9.719347 11.123954 13.085621 11.529306 9.238708 44 H 5.985859 7.000249 8.945442 8.242356 6.075923 45 H 4.836258 5.447295 7.241150 6.598899 4.561228 46 H 5.816742 6.899176 8.475788 6.380814 4.040724 47 H 5.393060 7.007447 8.908428 7.556021 5.157827 48 H 6.714316 8.125860 9.936812 8.085821 5.700259 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475548 5.984470 4.538680 0.000000 45 H 4.538521 7.176784 6.087469 1.771964 0.000000 46 H 3.518056 6.436039 6.082754 4.762087 4.411236 47 H 4.911902 6.909440 6.005979 4.907009 4.852957 48 H 3.563896 5.172199 4.573847 4.424169 4.756207 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319168 0.0729737 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4790192804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4365631406 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000021 0.000005 -0.000008 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.27D-14 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3656 3549. Iteration 1 A^-1*A deviation from unit magnitude is 1.29D-14 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2708 2643. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000066 0.000001933 0.000001180 2 9 0.000000268 0.000001857 0.000001254 3 9 -0.000001743 -0.000000532 -0.000000582 4 8 -0.000000580 -0.000000555 0.000000185 5 7 0.000000947 -0.000000471 0.000000043 6 7 0.000001883 -0.000001087 -0.000000258 7 7 0.000001929 -0.000001581 0.000000007 8 7 -0.000000597 0.000000503 0.000000587 9 7 -0.000000161 -0.000003067 -0.000001948 10 6 0.000002485 -0.000001548 -0.000000779 11 6 0.000002238 -0.000000464 -0.000000167 12 6 0.000000963 0.000000184 0.000000640 13 6 -0.000000092 0.000000287 0.000000158 14 6 -0.000000656 0.000001284 0.000000635 15 6 -0.000001730 0.000001538 0.000000462 16 6 -0.000000183 0.000001194 0.000000445 17 6 0.000000322 0.000001203 0.000000940 18 6 0.000000040 0.000000324 0.000000303 19 6 0.000000107 -0.000002548 -0.000001512 20 6 -0.000000119 -0.000000173 -0.000000256 21 6 0.000000457 -0.000000457 -0.000000338 22 6 0.000000472 -0.000001102 -0.000000573 23 6 -0.000000038 -0.000001824 -0.000001249 24 6 -0.000000555 -0.000001816 -0.000000925 25 6 -0.000000821 -0.000000865 -0.000000819 26 6 -0.000000137 0.000000269 0.000000188 27 6 -0.000000644 -0.000000102 -0.000000543 28 6 -0.000001022 0.000000183 -0.000000100 29 6 -0.000000625 0.000000511 0.000000085 30 6 -0.000000288 0.000001440 0.000000697 31 6 -0.000000467 0.000001642 0.000000652 32 1 0.000002247 -0.000002410 -0.000001040 33 1 0.000001674 0.000000039 0.000000328 34 1 -0.000000450 -0.000000094 -0.000000522 35 1 -0.000000314 0.000001766 0.000001055 36 1 0.000000495 0.000001392 0.000000889 37 1 0.000000972 0.000000065 0.000000299 38 1 0.000000978 -0.000001068 -0.000000472 39 1 -0.000000992 -0.000002277 -0.000001600 40 1 -0.000001019 -0.000000982 -0.000000796 41 1 -0.000001145 -0.000000532 -0.000000653 42 1 -0.000000983 0.000000848 0.000000363 43 1 -0.000000105 0.000001933 0.000001232 44 1 0.000001348 0.000000784 0.000000822 45 1 0.000001308 0.000000265 0.000000482 46 1 -0.000001876 0.000000670 -0.000000024 47 1 -0.000001960 0.000001957 0.000000738 48 1 -0.000001898 0.000001483 0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003067 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000627 RMS 0.000000115 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 DE= -1.63D-10 DEPred=-3.18D-10 R= 5.12D-01 Trust test= 5.12D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00200 0.00369 0.00418 0.00686 0.00799 Eigenvalues --- 0.00940 0.01133 0.01366 0.01399 0.01504 Eigenvalues --- 0.01713 0.01833 0.01865 0.01876 0.01991 Eigenvalues --- 0.02020 0.02084 0.02115 0.02163 0.02185 Eigenvalues --- 0.02224 0.02229 0.02243 0.02289 0.02338 Eigenvalues --- 0.02409 0.02473 0.02502 0.02663 0.02808 Eigenvalues --- 0.02890 0.03721 0.04095 0.04434 0.04577 Eigenvalues --- 0.04773 0.05155 0.05408 0.05475 0.05605 Eigenvalues --- 0.05787 0.06264 0.06676 0.07079 0.07796 Eigenvalues --- 0.08173 0.08426 0.08879 0.09275 0.11875 Eigenvalues --- 0.12239 0.13285 0.14163 0.14550 0.14640 Eigenvalues --- 0.15066 0.15421 0.15508 0.15624 0.15847 Eigenvalues --- 0.15916 0.16011 0.16110 0.16745 0.17638 Eigenvalues --- 0.18234 0.18356 0.19331 0.19815 0.20951 Eigenvalues --- 0.21234 0.21933 0.22029 0.22308 0.22792 Eigenvalues --- 0.23146 0.23310 0.23396 0.24231 0.24628 Eigenvalues --- 0.24900 0.25623 0.25778 0.26862 0.27731 Eigenvalues --- 0.28242 0.28660 0.30201 0.30834 0.32256 Eigenvalues --- 0.32471 0.33176 0.33480 0.34149 0.34379 Eigenvalues --- 0.34529 0.34659 0.34836 0.35180 0.35216 Eigenvalues --- 0.35281 0.35445 0.35492 0.35548 0.35619 Eigenvalues --- 0.35759 0.35942 0.36111 0.36639 0.36844 Eigenvalues --- 0.37651 0.38484 0.40000 0.40630 0.41283 Eigenvalues --- 0.42316 0.42626 0.44353 0.44439 0.44896 Eigenvalues --- 0.45659 0.46130 0.46498 0.46831 0.48246 Eigenvalues --- 0.48522 0.48857 0.49430 0.50137 0.50933 Eigenvalues --- 0.51637 0.53552 0.55010 0.56593 0.60085 Eigenvalues --- 0.62209 0.69338 1.26026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 126 125 124 123 122 RFO step: Lambda=-7.07518400D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.40993 0.04073 0.10944 0.00586 0.43404 Iteration 1 RMS(Cart)= 0.00000720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 0.00000 0.00000 0.00000 0.00000 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 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0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.251990D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992896 7.927643 6.677167 2 9 0 -2.007182 10.812283 2.835666 3 9 0 2.411858 9.469681 -0.000257 4 8 0 1.072982 8.393456 4.471028 5 7 0 1.117288 11.169564 5.084518 6 7 0 2.151587 10.906409 5.915083 7 7 0 2.699970 12.550468 4.462610 8 7 0 -0.511362 7.358186 6.486195 9 7 0 3.789780 4.281998 11.978681 10 6 0 3.071507 11.759033 5.503604 11 6 0 1.464409 12.145031 4.227304 12 6 0 -0.104906 10.396114 5.145250 13 6 0 -0.064509 9.169016 4.193342 14 6 0 -1.365191 8.319388 4.372094 15 6 0 -1.373697 7.104175 3.433481 16 6 0 -1.499353 7.859265 5.800297 17 6 0 -2.209251 7.235662 8.040491 18 6 0 -0.890928 7.007126 7.765301 19 6 0 2.997865 4.744353 11.268497 20 6 0 0.109710 6.429040 8.681390 21 6 0 -0.108377 6.398535 10.064211 22 6 0 0.832841 5.843712 10.916367 23 6 0 2.017537 5.316276 10.389657 24 6 0 2.251313 5.349023 9.010576 25 6 0 1.300637 5.902674 8.167357 26 6 0 0.062358 9.652420 2.751272 27 6 0 1.187880 9.325571 1.997018 28 6 0 1.313108 9.799838 0.701459 29 6 0 0.352734 10.600405 0.105756 30 6 0 -0.775803 10.932645 0.846848 31 6 0 -0.899417 10.457760 2.141264 32 1 0 4.042487 11.816319 5.974901 33 1 0 0.795161 12.524382 3.468601 34 1 0 0.904885 7.946722 5.320350 35 1 0 -2.219820 8.956945 4.135778 36 1 0 -2.757762 7.022041 8.945710 37 1 0 -1.011557 6.825669 10.485808 38 1 0 0.658258 5.825567 11.985923 39 1 0 3.170048 4.940542 8.605501 40 1 0 1.475469 5.924350 7.098205 41 1 0 1.961240 8.705599 2.430009 42 1 0 0.485212 10.953979 -0.909465 43 1 0 -1.559171 11.555898 0.432582 44 1 0 -0.946183 11.045190 4.900584 45 1 0 -0.210395 10.061392 6.177540 46 1 0 -0.494469 6.482334 3.614600 47 1 0 -2.270257 6.502749 3.599899 48 1 0 -1.364999 7.426579 2.389906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904071 0.000000 3 F 8.727958 5.419683 0.000000 4 O 4.649236 4.244119 4.789911 0.000000 5 N 5.471764 3.866175 5.515475 2.843432 0.000000 6 N 5.993290 5.175619 6.092879 3.092509 1.352354 7 N 7.660516 5.274990 5.430603 4.464069 2.190559 8 N 2.553187 5.243532 7.421434 2.764566 4.375363 9 N 9.348876 12.642948 13.126526 8.980531 10.104962 10 C 7.268686 5.814406 5.997396 4.048139 2.083766 11 C 6.607251 3.970494 5.091899 3.779806 1.344189 12 C 4.096414 3.020933 5.802467 2.419221 1.447643 13 C 4.035573 2.884024 4.879453 1.404452 2.488581 14 C 2.848903 2.997882 5.891242 2.441303 3.846265 15 C 3.717715 3.809036 5.631750 2.953809 5.045624 16 C 1.733276 4.215121 7.178959 2.944354 4.279863 17 C 1.718019 6.318485 9.539346 4.985439 5.939632 18 C 2.539618 6.326654 8.790704 4.078123 5.342791 19 C 8.191634 11.531822 12.233435 7.951522 9.113808 20 C 3.986087 7.607007 9.482425 4.744889 6.035335 21 C 4.704327 8.679775 10.820214 6.054668 7.004449 22 C 6.078639 9.902029 11.610928 6.935507 7.902915 23 C 6.760641 10.171886 11.196276 6.737314 7.950845 24 C 6.292520 9.279629 9.909627 5.591469 7.111866 25 C 4.975500 7.966986 8.981552 4.463034 6.105542 26 C 5.265177 2.373900 3.622770 2.358794 2.976347 27 C 6.429377 3.622440 2.346912 2.646274 3.596937 28 C 7.599728 4.074827 1.344865 4.030536 4.596270 29 C 7.843491 3.614762 2.351546 4.944187 5.069178 30 C 6.923738 2.342259 3.608190 4.795849 4.647341 31 C 5.599871 1.354631 4.065336 3.685038 3.638202 32 H 8.069175 6.889222 6.623305 4.774472 3.125357 33 H 6.765669 3.344401 4.896722 4.259881 2.133187 34 H 4.127229 4.781760 5.735785 0.974256 3.238432 35 H 2.848819 2.275475 6.230740 3.357448 4.114861 36 H 2.453914 7.229243 10.618204 6.047988 6.864894 37 H 4.432359 8.683838 11.343198 6.555977 7.250885 38 H 6.777355 10.756353 12.650028 7.952339 8.740618 39 H 7.114993 9.724816 9.754333 5.780499 7.443914 40 H 4.914951 7.361385 7.989641 3.627746 5.629875 41 H 6.571684 4.511214 2.587097 2.247709 3.718844 42 H 8.877665 4.500901 2.596492 5.987609 6.031073 43 H 7.363059 2.555090 4.506521 5.765268 5.380818 44 H 4.130905 2.333207 6.146293 3.360541 2.075383 45 H 3.541867 3.867868 6.737322 2.709473 2.045846 46 H 4.208369 4.652257 5.517080 2.615866 5.169965 47 H 3.467292 4.384672 6.609540 3.938387 5.954723 48 H 4.613211 3.474779 4.914448 3.348085 5.237616 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472958 6.431745 0.000000 9 N 9.128731 11.227048 7.624314 0.000000 10 C 1.320052 1.359440 5.759331 9.917086 0.000000 11 C 2.203405 1.321499 5.649792 11.283549 2.088229 12 C 2.438196 3.602023 3.345497 9.962267 3.474992 13 C 3.300607 4.375965 2.955665 9.967447 4.273122 14 C 4.630466 5.868200 2.474339 10.036653 5.726759 15 C 5.748300 6.878661 3.182327 10.375289 6.761136 16 C 4.756850 6.436700 1.302944 8.885055 6.015728 17 C 6.083474 8.071484 2.305141 7.760274 7.401560 18 C 5.280588 7.384508 1.379647 6.862064 6.587624 19 C 8.206471 10.360708 6.482068 1.159855 9.079931 20 C 5.645224 7.872702 2.463316 5.387470 6.876001 21 C 6.530209 8.781288 3.726329 4.831206 7.723065 22 C 7.237599 9.493036 4.871031 3.508697 8.324702 23 C 7.161661 9.377054 5.079542 2.595298 8.154354 24 C 6.362119 8.529132 4.247542 3.509283 7.352537 25 C 5.552857 7.737988 2.868477 4.832041 6.672969 26 C 3.993377 4.276021 4.420669 11.308412 4.590003 27 C 4.333476 4.331919 5.187556 11.482208 4.665398 28 C 5.395314 4.861646 6.538618 12.796726 5.476404 29 C 6.089154 5.319252 7.208929 13.881711 6.153935 30 C 5.852974 5.269923 6.681984 13.747485 6.096728 31 C 4.873563 4.766934 5.351296 12.526108 5.363477 32 H 2.099289 2.151360 6.393271 9.637179 1.080835 33 H 3.231563 2.148728 6.123925 12.219906 3.147817 34 H 3.266147 5.015229 1.926480 8.129342 4.388798 35 H 5.106421 6.101193 3.316522 10.930762 6.141725 36 H 6.955194 8.969311 3.347913 7.718617 8.262419 37 H 6.895611 9.100971 4.065794 5.634871 8.113683 38 H 8.056059 10.295296 5.827859 3.491288 9.113191 39 H 6.623230 8.677297 4.887662 3.492290 7.491548 40 H 5.165058 7.235413 2.525458 5.645565 6.255687 41 H 4.126201 4.411373 4.937806 10.681242 4.472487 42 H 7.025206 6.026037 8.283639 14.884214 6.961645 43 H 6.652020 5.947317 7.440760 14.657193 6.870205 44 H 3.262614 3.968894 4.036983 10.875181 4.124930 45 H 2.522280 4.196035 2.737366 9.113509 3.755937 46 H 5.645022 6.909834 3.002242 9.651638 6.642896 47 H 6.656201 7.875427 3.486573 10.576378 7.732210 48 H 6.074740 6.861073 4.184848 11.331582 6.938866 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345955 1.553555 0.000000 14 C 4.760583 2.549290 1.563840 0.000000 15 C 5.839113 3.921332 2.560260 1.535516 0.000000 16 C 5.442976 2.968025 2.521216 1.506478 2.487523 17 C 7.220670 4.774845 4.810232 3.917146 4.684013 18 C 6.668066 4.355197 4.256246 3.668897 4.359719 19 C 10.329565 8.891779 8.888959 8.909405 9.277218 20 C 7.372018 5.318649 5.261216 4.931407 5.495166 21 C 8.340584 6.338519 6.491886 6.137544 6.787160 22 C 9.211355 7.410096 7.553936 7.334018 7.902605 23 C 9.214795 7.603508 7.587677 7.528120 7.942634 24 C 8.347732 6.779796 6.569712 6.589209 6.879334 25 C 7.383621 5.594612 5.322162 5.229834 5.568235 26 C 3.218312 2.512407 1.526217 2.538097 3.003534 27 C 3.605552 3.567734 2.533145 3.629265 3.682351 28 C 4.237264 4.702508 3.806443 4.778973 4.685026 29 C 4.539698 5.064353 4.351014 5.133805 5.126202 30 C 4.232720 4.383404 3.849071 4.427624 4.658898 31 C 3.575769 3.107890 2.562997 3.125089 3.625093 32 H 3.131873 4.461633 5.200921 6.636301 7.615652 33 H 1.080477 2.854960 3.538752 4.813044 5.838135 34 H 4.374199 2.655157 1.924545 2.488235 3.076052 35 H 4.872968 2.750110 2.166484 1.092115 2.154507 36 H 8.144637 5.732845 5.869252 4.953819 5.683929 37 H 8.578746 6.487808 6.781099 6.303471 7.067109 38 H 10.039008 8.262392 8.510309 8.263406 8.883014 39 H 8.601306 7.243060 6.914441 7.064469 7.216419 40 H 6.851209 5.129161 4.619266 4.608387 4.789565 41 H 3.912392 3.807799 2.725391 3.871175 3.833187 42 H 5.363193 6.108930 5.433868 6.185461 6.094072 43 H 4.887641 5.066481 4.698355 5.102194 5.371930 44 H 2.733846 1.090371 2.190336 2.808000 4.226909 45 H 3.309070 1.090316 2.180518 2.761841 4.198602 46 H 6.023184 4.220464 2.781737 2.169497 1.092031 47 H 6.795346 4.715416 3.510909 2.171545 1.092350 48 H 5.800463 4.242392 2.824843 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734911 6.613675 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716938 3.034781 2.503548 3.719592 1.400245 22 C 5.972918 4.411634 3.775464 2.453552 2.420878 23 C 6.316450 5.202727 4.266777 1.435443 2.792172 24 C 5.538475 4.939343 3.764797 2.453808 2.421005 25 C 4.155859 3.756630 2.486849 3.720129 1.399857 26 C 3.866640 6.243137 5.748636 10.259115 6.749720 27 C 4.882234 7.240980 6.555129 10.498758 7.364318 28 C 6.137908 8.534835 7.909164 11.834636 8.745842 29 C 6.585733 8.991401 8.551432 12.880095 9.539437 30 C 5.874168 8.214070 7.955372 12.694341 9.080013 31 C 4.527761 6.848244 6.598237 11.451559 7.747397 32 H 6.811809 8.020804 7.118458 8.895285 7.198235 33 H 5.697799 7.609154 7.193375 11.234729 8.049609 34 H 2.453235 4.195547 3.175779 7.072212 3.772566 35 H 2.120047 4.267284 4.329110 9.790089 5.699088 36 H 3.489722 1.079778 2.208769 6.611387 2.940053 37 H 4.822891 2.753569 2.729219 4.584751 2.161129 38 H 6.859532 5.077146 4.648624 2.675348 3.403678 39 H 6.179920 5.875684 4.633382 2.675759 3.403976 40 H 3.778628 4.023009 2.686495 4.593628 2.150926 41 H 4.904165 7.143614 6.283710 9.740889 6.905842 42 H 7.650926 10.059211 9.629277 13.898764 10.611342 43 H 6.517748 8.773102 8.654862 13.586051 9.854576 44 H 3.356426 5.095769 4.951325 9.788073 6.059558 45 H 2.579358 3.930746 3.508938 8.030049 4.423315 46 H 2.771823 4.805881 4.202488 8.590641 5.102963 47 H 2.697440 4.501082 4.416733 9.468499 5.611705 48 H 3.440354 5.716495 5.412537 10.249795 6.538549 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.005997 9.042604 8.998322 7.905038 6.702828 27 C 8.679137 9.581450 9.338050 8.132270 7.057055 28 C 10.062336 10.964759 10.698586 9.472666 8.421857 29 C 10.818464 11.820573 11.681277 10.510825 9.378519 30 C 10.293851 11.396499 11.419788 10.343438 9.121516 31 C 8.937344 10.064422 10.147880 9.122156 7.867836 32 H 7.956412 8.389991 8.114250 7.365428 6.877194 33 H 9.046792 10.005098 10.067374 9.182573 8.135160 34 H 5.091935 5.978566 5.818516 4.709424 3.527067 35 H 6.793377 8.061473 8.385743 7.534706 6.162452 36 H 2.942625 4.261968 5.272390 5.281480 4.281287 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147641 40 H 3.395675 3.872704 3.390760 2.142451 1.083569 41 H 8.239350 9.026736 8.651398 7.392875 6.419497 42 H 11.896469 12.887435 12.720137 11.530042 10.419659 43 H 11.021409 12.176228 12.282877 11.252869 9.998209 44 H 6.996882 8.149230 8.469594 7.717664 6.493495 45 H 5.341642 6.429125 6.724712 6.024327 4.851549 46 H 6.461700 7.448852 7.319240 6.159567 4.928083 47 H 6.817032 7.974601 8.117495 7.145006 5.828640 48 H 7.844165 8.946313 8.938174 7.824783 6.542694 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384308 32 H 5.560185 5.493283 6.270956 7.038436 7.091807 33 H 3.049545 3.542905 3.917713 3.899507 3.446033 34 H 3.196782 3.609134 4.993479 5.876980 5.634950 35 H 2.758419 4.040124 4.998659 5.055697 4.099467 36 H 7.296783 8.316169 9.604989 10.031185 9.209373 37 H 8.304629 9.118475 10.487289 11.129035 10.480094 38 H 10.013924 10.597583 11.981769 12.807451 12.337656 39 H 8.132129 8.174932 9.462286 10.593251 10.567484 40 H 5.898408 6.137843 7.480918 8.486482 8.320499 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752545 3.992745 4.928281 4.987525 4.058876 45 H 3.461352 4.469157 5.690073 6.121618 5.430934 46 H 3.332392 3.678433 4.770698 5.476153 5.248320 47 H 4.010199 4.743023 5.666768 5.989984 5.425556 48 H 2.668764 3.205889 3.956700 4.270963 3.875651 31 32 33 34 35 31 C 0.000000 32 H 6.400380 0.000000 33 H 2.984015 4.162694 0.000000 34 H 4.434794 5.024615 4.939229 0.000000 35 H 2.823826 7.125649 4.718245 3.491066 0.000000 36 H 7.845897 8.834828 8.538018 5.235767 5.212359 37 H 9.101432 8.414168 9.218501 5.622408 6.806256 38 H 10.990945 9.136438 10.836865 6.999285 8.928250 39 H 9.422663 7.413333 9.462687 4.996028 8.072211 40 H 7.124826 6.524315 7.562887 2.752512 5.623857 41 H 3.367017 5.155038 4.125714 3.169519 4.522619 42 H 3.386795 7.796944 4.661512 6.930391 6.062987 43 H 2.135598 7.884395 3.962102 6.556523 4.572162 44 H 2.821543 5.160971 2.696454 3.633615 2.562781 45 H 4.113803 4.605197 3.796816 2.539774 3.070241 46 H 4.258956 7.389613 6.179870 2.648057 3.061398 47 H 4.432711 8.586350 6.758261 3.889285 2.512527 48 H 3.076791 7.833448 5.640697 3.743050 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336599 0.000000 38 H 4.726905 2.457403 0.000000 39 H 6.291845 4.957326 4.303442 0.000000 40 H 4.747467 4.298084 4.956549 2.472128 0.000000 41 H 8.219350 8.790197 10.065180 7.333046 5.455582 42 H 11.095112 12.212105 13.878818 11.571705 9.507921 43 H 9.719353 11.123951 13.085617 11.529312 9.238717 44 H 5.985866 7.000240 8.945430 8.242359 6.075931 45 H 4.836269 5.447287 7.241139 6.598901 4.561236 46 H 5.816744 6.899185 8.475799 6.380822 4.040731 47 H 5.393054 7.007450 8.908433 7.556022 5.157825 48 H 6.714314 8.125863 9.936818 8.085830 5.700266 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475549 5.984470 4.538680 0.000000 45 H 4.538520 7.176783 6.087469 1.771964 0.000000 46 H 3.518049 6.436035 6.082752 4.762085 4.411236 47 H 4.911900 6.909445 6.005985 4.907008 4.852958 48 H 3.563898 5.172203 4.573848 4.424167 4.756208 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319167 0.0729737 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4786380489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4361819142 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000016 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.03D-14 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3661 3659. Iteration 1 A^-1*A deviation from unit magnitude is 1.05D-14 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3661 3659. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.25D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001978 0.000001230 2 9 0.000000367 0.000001867 0.000001275 3 9 -0.000001572 -0.000000513 -0.000000677 4 8 -0.000000510 -0.000000303 -0.000000288 5 7 0.000001554 -0.000000469 0.000000106 6 7 0.000001719 -0.000001205 -0.000000344 7 7 0.000002182 -0.000001360 -0.000000323 8 7 -0.000000403 0.000000371 0.000000305 9 7 -0.000000100 -0.000003131 -0.000001990 10 6 0.000002055 -0.000001741 -0.000000572 11 6 0.000001730 -0.000000478 -0.000000023 12 6 0.000000975 0.000000286 0.000000443 13 6 0.000000021 0.000000438 0.000000198 14 6 -0.000000578 0.000001217 0.000000601 15 6 -0.000001672 0.000001334 0.000000456 16 6 -0.000000204 0.000001021 0.000000716 17 6 0.000000196 0.000001247 0.000000855 18 6 0.000000079 0.000000456 0.000000046 19 6 -0.000000044 -0.000002507 -0.000001529 20 6 -0.000000081 -0.000000326 -0.000000191 21 6 0.000000495 -0.000000388 -0.000000160 22 6 0.000000479 -0.000001106 -0.000000572 23 6 -0.000000139 -0.000001757 -0.000001107 24 6 -0.000000601 -0.000001669 -0.000001286 25 6 -0.000000565 -0.000000968 -0.000000741 26 6 -0.000000429 0.000000591 0.000000288 27 6 -0.000000883 -0.000000024 -0.000000223 28 6 -0.000001101 0.000000042 -0.000000221 29 6 -0.000000812 0.000000738 0.000000300 30 6 -0.000000273 0.000001350 0.000000714 31 6 -0.000000015 0.000001192 0.000000806 32 1 0.000002264 -0.000002413 -0.000001012 33 1 0.000001706 -0.000000011 0.000000339 34 1 -0.000000407 -0.000000355 -0.000000289 35 1 -0.000000284 0.000001808 0.000001065 36 1 0.000000418 0.000001464 0.000001019 37 1 0.000000899 0.000000110 0.000000297 38 1 0.000000873 -0.000001158 -0.000000526 39 1 -0.000001000 -0.000002225 -0.000001629 40 1 -0.000000979 -0.000000932 -0.000000804 41 1 -0.000001076 -0.000000594 -0.000000619 42 1 -0.000000990 0.000000819 0.000000299 43 1 -0.000000078 0.000001917 0.000001171 44 1 0.000001401 0.000000892 0.000000853 45 1 0.000001285 0.000000261 0.000000437 46 1 -0.000002040 0.000000813 0.000000046 47 1 -0.000002014 0.000001908 0.000000747 48 1 -0.000001905 0.000001517 0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003131 RMS 0.000001077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000181 RMS 0.000000035 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 32 33 35 37 38 39 40 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 DE= 3.46D-11 DEPred=-1.25D-11 R=-2.76D+00 Trust test=-2.76D+00 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00009 0.00057 0.00163 0.00228 Eigenvalues --- 0.00323 0.00508 0.00677 0.00679 0.00989 Eigenvalues --- 0.01208 0.01357 0.01420 0.01673 0.01782 Eigenvalues --- 0.01875 0.01913 0.01986 0.01998 0.02044 Eigenvalues --- 0.02127 0.02153 0.02175 0.02203 0.02222 Eigenvalues --- 0.02246 0.02292 0.02354 0.02417 0.02576 Eigenvalues --- 0.02599 0.02766 0.03071 0.03494 0.03620 Eigenvalues --- 0.04226 0.04646 0.04902 0.04986 0.05286 Eigenvalues --- 0.05387 0.05466 0.05643 0.05783 0.06736 Eigenvalues --- 0.07146 0.08320 0.08527 0.08873 0.10621 Eigenvalues --- 0.11317 0.12099 0.12691 0.13727 0.14367 Eigenvalues --- 0.14478 0.14818 0.15065 0.15403 0.15654 Eigenvalues --- 0.15775 0.15853 0.16016 0.16055 0.16637 Eigenvalues --- 0.17054 0.17766 0.18262 0.18918 0.19200 Eigenvalues --- 0.20009 0.20916 0.21321 0.21981 0.22018 Eigenvalues --- 0.22246 0.22494 0.22748 0.23476 0.23703 Eigenvalues --- 0.24706 0.25125 0.25221 0.26113 0.26351 Eigenvalues --- 0.27161 0.28189 0.28983 0.29819 0.30159 Eigenvalues --- 0.30717 0.31435 0.32550 0.33233 0.34097 Eigenvalues --- 0.34335 0.34402 0.34600 0.34671 0.34839 Eigenvalues --- 0.35253 0.35352 0.35416 0.35512 0.35574 Eigenvalues --- 0.35758 0.35852 0.35933 0.36282 0.36469 Eigenvalues --- 0.36893 0.37756 0.38009 0.38768 0.40234 Eigenvalues --- 0.41185 0.42150 0.42629 0.43118 0.44281 Eigenvalues --- 0.44895 0.45621 0.46487 0.47055 0.47809 Eigenvalues --- 0.48085 0.48830 0.49055 0.50204 0.50957 Eigenvalues --- 0.52911 0.53302 0.55291 0.58524 0.60287 Eigenvalues --- 0.62135 0.65887 1.27262 Eigenvalue 1 is 2.01D-09 Eigenvector: D64 D68 D75 D66 D13 1 0.25978 0.24822 -0.23284 0.22258 -0.21820 D16 D76 D63 D67 D93 1 -0.21001 -0.20970 0.17813 0.16658 -0.16333 Eigenvalue 2 is 8.89D-05 Eigenvector: A85 D65 D67 D63 D106 1 0.25542 -0.23189 -0.21060 -0.20856 -0.20126 D101 D48 D76 D75 D52 1 0.18959 -0.18231 0.18190 0.17379 -0.16093 En-DIIS/RFO-DIIS IScMMF= 0 using points: 127 126 125 124 123 RFO step: Lambda=-1.18759973D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.23741 0.32803 0.11755 0.32151 -0.00451 Iteration 1 RMS(Cart)= 0.00006230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00002 0.00002 3.27544 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00001 0.00001 2.54144 R5 2.65403 0.00000 0.00000 0.00001 0.00001 2.65404 R6 1.84108 0.00000 0.00000 -0.00001 -0.00001 1.84107 R7 2.55558 0.00000 0.00000 0.00002 0.00002 2.55560 R8 2.54015 0.00000 0.00000 0.00001 0.00001 2.54016 R9 2.73565 0.00000 0.00000 0.00000 0.00001 2.73565 R10 2.49454 0.00000 0.00000 -0.00001 -0.00001 2.49453 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 -0.00001 -0.00001 2.46219 R14 2.60716 0.00000 0.00000 0.00002 0.00002 2.60718 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 -0.00001 -0.00001 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00001 0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 -0.00001 -0.00001 2.84682 R25 2.06380 0.00000 0.00000 -0.00001 -0.00001 2.06379 R26 2.06364 0.00000 0.00000 0.00001 0.00001 2.06365 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00001 0.00001 2.78675 R32 2.71259 0.00000 0.00000 0.00001 0.00001 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00001 0.00001 2.64536 R35 2.61841 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04922 0.00000 0.00000 -0.00001 -0.00001 2.04921 R37 2.64502 0.00000 0.00000 0.00001 0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00001 0.00001 2.64400 R40 2.61939 0.00000 0.00000 -0.00001 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04764 R43 2.63380 0.00000 0.00000 0.00001 0.00001 2.63381 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61786 0.00000 0.00000 -0.00001 -0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00001 0.00001 2.61718 R48 2.62747 0.00000 0.00000 -0.00001 -0.00001 2.62745 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00001 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 -0.00001 -0.00001 1.86066 A3 1.91280 0.00000 0.00000 -0.00002 -0.00002 1.91278 A4 2.11294 0.00000 0.00000 0.00001 0.00001 2.11295 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.78836 0.00000 0.00000 0.00001 0.00001 1.78837 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95768 0.00000 0.00000 0.00002 0.00002 1.95769 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00001 0.00001 1.92895 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 -0.00001 2.20985 A15 1.95449 0.00000 0.00000 0.00003 0.00003 1.95452 A16 1.90068 0.00000 0.00000 0.00000 -0.00001 1.90067 A17 1.86025 0.00000 0.00000 0.00001 0.00001 1.86025 A18 1.93132 0.00000 0.00000 -0.00001 -0.00001 1.93131 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89710 0.00000 0.00000 -0.00003 -0.00003 1.89707 A21 1.91356 0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 -0.00872 D124 -3.13978 0.00000 0.00000 -0.00002 -0.00002 -3.13980 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 0.000062 0.000004 NO Predicted change in Energy=-2.870242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992863 7.927813 6.677235 2 9 0 -2.007201 10.812230 2.835588 3 9 0 2.411920 9.469701 -0.000240 4 8 0 1.072982 8.393456 4.471038 5 7 0 1.117256 11.169612 5.084513 6 7 0 2.151592 10.906462 5.915052 7 7 0 2.699923 12.550536 4.462584 8 7 0 -0.511382 7.358164 6.486199 9 7 0 3.789800 4.281904 11.978653 10 6 0 3.071499 11.759085 5.503550 11 6 0 1.464362 12.145088 4.227297 12 6 0 -0.104915 10.396120 5.145233 13 6 0 -0.064511 9.169019 4.193335 14 6 0 -1.365192 8.319387 4.372104 15 6 0 -1.373702 7.104160 3.433508 16 6 0 -1.499346 7.859290 5.800312 17 6 0 -2.209233 7.235790 8.040547 18 6 0 -0.890933 7.007141 7.765333 19 6 0 2.997896 4.744310 11.268487 20 6 0 0.109700 6.429019 8.681410 21 6 0 -0.108402 6.398438 10.064226 22 6 0 0.832821 5.843607 10.916378 23 6 0 2.017536 5.316210 10.389661 24 6 0 2.251314 5.349001 9.010575 25 6 0 1.300645 5.902680 8.167370 26 6 0 0.062367 9.652405 2.751252 27 6 0 1.187912 9.325577 1.997015 28 6 0 1.313153 9.799849 0.701464 29 6 0 0.352764 10.600380 0.105728 30 6 0 -0.775781 10.932611 0.846802 31 6 0 -0.899406 10.457733 2.141223 32 1 0 4.042482 11.816388 5.974839 33 1 0 0.795092 12.524457 3.468621 34 1 0 0.904881 7.946754 5.320369 35 1 0 -2.219825 8.956932 4.135788 36 1 0 -2.757730 7.022232 8.945790 37 1 0 -1.011591 6.825527 10.485842 38 1 0 0.658228 5.825423 11.985931 39 1 0 3.170060 4.940548 8.605494 40 1 0 1.475485 5.924390 7.098223 41 1 0 1.961274 8.705618 2.430024 42 1 0 0.485249 10.953936 -0.909497 43 1 0 -1.559165 11.555840 0.432529 44 1 0 -0.946207 11.045172 4.900567 45 1 0 -0.210424 10.061410 6.177526 46 1 0 -0.494481 6.482303 3.614627 47 1 0 -2.270270 6.502747 3.599923 48 1 0 -1.364996 7.426551 2.389930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904043 0.000000 3 F 8.727988 5.419681 0.000000 4 O 4.649217 4.244136 4.789926 0.000000 5 N 5.471663 3.866215 5.515485 2.843476 0.000000 6 N 5.993220 5.175668 6.092843 3.092535 1.352366 7 N 7.660422 5.275021 5.430589 4.464116 2.190567 8 N 2.553183 5.243568 7.421467 2.764581 4.375422 9 N 9.348915 12.643022 13.126525 8.980548 10.105057 10 C 7.268608 5.814443 5.997335 4.048161 2.083779 11 C 6.607152 3.970531 5.091919 3.779859 1.344193 12 C 4.096316 3.020976 5.802465 2.419223 1.447646 13 C 4.035542 2.884036 4.879466 1.404459 2.488603 14 C 2.848907 2.997886 5.891281 2.441304 3.846278 15 C 3.717775 3.809017 5.631815 2.953814 5.045651 16 C 1.733286 4.215134 7.178986 2.944346 4.279860 17 C 1.718019 6.318491 9.539375 4.985431 5.939581 18 C 2.539626 6.326700 8.790743 4.078138 5.342826 19 C 8.191672 11.531888 12.233434 7.951533 9.113882 20 C 3.986101 7.607065 9.482458 4.744908 6.035401 21 C 4.704340 8.679874 10.820267 6.054711 7.004562 22 C 6.078660 9.902126 11.610972 6.935547 7.903030 23 C 6.760671 10.171960 11.196298 6.737338 7.950939 24 C 6.292546 9.279670 9.909629 5.591472 7.111931 25 C 4.975528 7.967021 8.981561 4.463034 6.105589 26 C 5.265167 2.373903 3.622774 2.358805 2.976376 27 C 6.429392 3.622443 2.346912 2.646290 3.596957 28 C 7.599745 4.074819 1.344870 4.030548 4.596275 29 C 7.843503 3.614755 2.351550 4.944205 5.069198 30 C 6.923743 2.342255 3.608188 4.795865 4.647360 31 C 5.599862 1.354629 4.065336 3.685050 3.638221 32 H 8.069104 6.889259 6.623235 4.774496 3.125371 33 H 6.765570 3.344443 4.896802 4.259957 2.133190 34 H 4.127209 4.781769 5.735801 0.974250 3.238448 35 H 2.848794 2.275490 6.230788 3.357450 4.114868 36 H 2.453916 7.229242 10.618231 6.047976 6.864819 37 H 4.432377 8.683975 11.343280 6.556044 7.251029 38 H 6.777372 10.756465 12.650079 7.952385 8.740746 39 H 7.115023 9.724839 9.754315 5.780487 7.443960 40 H 4.914984 7.361395 7.989639 3.627726 5.629895 41 H 6.571701 4.511218 2.587101 2.247720 3.718863 42 H 8.877679 4.500895 2.596490 5.987624 6.031095 43 H 7.363045 2.555071 4.506526 5.765278 5.380833 44 H 4.130772 2.333260 6.146303 3.360538 2.075380 45 H 3.541738 3.867905 6.737329 2.709484 2.045855 46 H 4.208441 4.652256 5.517153 2.615891 5.170022 47 H 3.467391 4.384638 6.609606 3.938395 5.954743 48 H 4.613264 3.474746 4.914516 3.348082 5.237639 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 4.473036 6.431814 0.000000 9 N 9.128841 11.227172 7.624342 0.000000 10 C 1.320049 1.359438 5.759404 9.917215 0.000000 11 C 2.203406 1.321499 5.649854 11.283654 2.088231 12 C 2.438216 3.602033 3.345531 9.962333 3.475007 13 C 3.300626 4.375986 2.955692 9.967486 4.273133 14 C 4.630488 5.868218 2.474336 10.036673 5.726772 15 C 5.748327 6.878695 3.182301 10.375278 6.761155 16 C 4.756866 6.436705 1.302936 8.885081 6.015737 17 C 6.083450 8.071441 2.305141 7.760317 7.401533 18 C 5.280644 7.384554 1.379660 6.862088 6.587678 19 C 8.206559 10.360804 6.482094 1.159856 9.080032 20 C 5.645313 7.872784 2.463332 5.387490 6.876093 21 C 6.530353 8.781424 3.726358 4.831224 7.723217 22 C 7.237743 9.493178 4.871062 3.508713 8.324858 23 C 7.161775 9.377173 5.079569 2.595304 8.154481 24 C 6.362199 8.529219 4.247552 3.509291 7.352625 25 C 5.552917 7.738050 2.868486 4.832048 6.673031 26 C 3.993388 4.276041 4.420697 11.308447 4.590002 27 C 4.333461 4.331925 5.187590 11.482227 4.665366 28 C 5.395282 4.861630 6.538648 12.796738 5.476350 29 C 6.089147 5.319254 7.208962 13.881740 6.153909 30 C 5.852979 5.269923 6.682019 13.747529 6.096714 31 C 4.873575 4.766940 5.351328 12.526154 5.363473 32 H 2.099286 2.151360 6.393350 9.637327 1.080835 33 H 3.231567 2.148726 6.123988 12.220008 3.147818 34 H 3.266161 5.015255 1.926499 8.129368 4.388810 35 H 5.106440 6.101205 3.316515 10.930783 6.141737 36 H 6.955146 8.969240 3.347912 7.718667 8.262367 37 H 6.895787 9.101138 4.065840 5.634879 8.113868 38 H 8.056219 10.295456 5.827893 3.491310 9.113369 39 H 6.623283 8.677364 4.887667 3.492290 7.491609 40 H 5.165080 7.235445 2.525455 5.645565 6.255710 41 H 4.126179 4.411383 4.937835 10.681248 4.472451 42 H 7.025199 6.026041 8.283669 14.884236 6.961617 43 H 6.652028 5.947319 7.440784 14.657236 6.870197 44 H 3.262635 3.968907 4.036995 10.875241 4.124952 45 H 2.522325 4.196057 2.737406 9.113591 3.755977 46 H 5.645072 6.909899 3.002223 9.651619 6.642941 47 H 6.656229 7.875453 3.486548 10.576375 7.732230 48 H 6.074756 6.861100 4.184825 11.331564 6.938874 11 12 13 14 15 11 C 0.000000 12 C 2.522722 0.000000 13 C 3.345982 1.553551 0.000000 14 C 4.760603 2.549283 1.563843 0.000000 15 C 5.839150 3.921329 2.560266 1.535517 0.000000 16 C 5.442978 2.968008 2.521214 1.506474 2.487523 17 C 7.220622 4.774797 4.810223 3.917150 4.684042 18 C 6.668104 4.355218 4.256273 3.668912 4.359723 19 C 10.329647 8.891830 8.888991 8.909423 9.277212 20 C 7.372088 5.318693 5.261251 4.931421 5.495159 21 C 8.340703 6.338610 6.491950 6.137575 6.787154 22 C 9.211477 7.410185 7.553998 7.334049 7.902600 23 C 9.214897 7.603573 7.587722 7.528142 7.942628 24 C 8.347805 6.779830 6.569732 6.589212 6.879317 25 C 7.383674 5.594633 5.322178 5.229838 5.568226 26 C 3.218349 2.512416 1.526225 2.538114 3.003552 27 C 3.605583 3.567736 2.533159 3.629299 3.682401 28 C 4.237277 4.702503 3.806451 4.779006 4.685082 29 C 4.539725 5.064366 4.351028 5.133836 5.126243 30 C 4.232741 4.383423 3.849084 4.427652 4.658927 31 C 3.575790 3.107907 2.563006 3.125110 3.625109 32 H 3.131876 4.461649 5.200933 6.636318 7.615675 33 H 1.080478 2.854971 3.538798 4.813078 5.838195 34 H 4.374224 2.655138 1.924541 2.488231 3.076061 35 H 4.872981 2.750106 2.166488 1.092111 2.154504 36 H 8.144562 5.732781 5.869238 4.953824 5.683968 37 H 8.578896 6.487935 6.781192 6.303527 7.067120 38 H 10.039145 8.262495 8.510379 8.263441 8.883009 39 H 8.601361 7.243075 6.914446 7.064464 7.216400 40 H 6.851236 5.129152 4.619262 4.608382 4.789558 41 H 3.912425 3.807793 2.725401 3.871205 3.833238 42 H 5.363223 6.108944 5.433880 6.185490 6.094109 43 H 4.887658 5.066495 4.698358 5.102206 5.371939 44 H 2.733853 1.090368 2.190324 2.807975 4.226889 45 H 3.309081 1.090318 2.180520 2.761826 4.198593 46 H 6.023252 4.220483 2.781765 2.169513 1.092034 47 H 6.795372 4.715410 3.510913 2.171545 1.092348 48 H 5.800498 4.242386 2.824841 2.173976 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431326 0.000000 18 C 2.226574 1.365993 0.000000 19 C 7.734936 6.613718 5.702235 0.000000 20 C 3.596586 2.537526 1.474683 4.227634 0.000000 21 C 4.716967 3.034787 2.503555 3.719606 1.400245 22 C 5.972949 4.411652 3.775477 2.453566 2.420887 23 C 6.316474 5.202760 4.266795 1.435448 2.792187 24 C 5.538483 4.939374 3.764807 2.453814 2.421012 25 C 4.155868 3.756662 2.486862 3.720136 1.399864 26 C 3.866649 6.243143 5.748670 10.259143 6.749758 27 C 4.882256 7.241000 6.555169 10.498773 7.364355 28 C 6.137929 8.534855 7.909201 11.834645 8.745875 29 C 6.585756 8.991421 8.551474 12.880119 9.539479 30 C 5.874190 8.214088 7.955417 12.694378 9.080061 31 C 4.527777 6.848254 6.598278 11.451599 7.747443 32 H 6.811824 8.020784 7.118519 8.895401 7.198336 33 H 5.697807 7.609105 7.193413 11.234809 8.049677 34 H 2.453224 4.195539 3.175795 7.072232 3.772589 35 H 2.120035 4.267269 4.329115 9.790107 5.699098 36 H 3.489731 1.079778 2.208764 6.611436 2.940060 37 H 4.822941 2.753567 2.729233 4.584755 2.161131 38 H 6.859565 5.077158 4.648635 2.675365 3.403685 39 H 6.179923 5.875721 4.633394 2.675758 3.403984 40 H 3.778629 4.023045 2.686507 4.593629 2.150930 41 H 4.904183 7.143633 6.283744 9.740892 6.905871 42 H 7.650947 10.059231 9.629317 13.898782 10.611381 43 H 6.517757 8.773105 8.654896 13.586086 9.854616 44 H 3.356389 5.095695 4.951327 9.788117 6.059586 45 H 2.579330 3.930676 3.508957 8.030115 4.423367 46 H 2.771835 4.805922 4.202498 8.590628 5.102956 47 H 2.697452 4.501135 4.416744 9.468503 5.611702 48 H 3.440352 5.716520 5.412541 10.249782 6.538541 21 22 23 24 25 21 C 0.000000 22 C 1.385605 0.000000 23 C 2.407641 1.399688 0.000000 24 C 2.789222 2.426694 1.399145 0.000000 25 C 2.414384 2.789156 2.407583 1.386119 0.000000 26 C 8.006064 9.042667 8.998365 7.905055 6.702843 27 C 8.679198 9.581505 9.338084 8.132281 7.057069 28 C 10.062393 10.964809 10.698615 9.472672 8.421867 29 C 10.818534 11.820639 11.681319 10.510841 9.378536 30 C 10.293932 11.396575 11.419840 10.343461 9.121539 31 C 8.937424 10.064498 10.147933 9.122180 7.867858 32 H 7.956577 8.390164 8.114393 7.365532 6.877268 33 H 9.046901 10.005212 10.067472 9.182646 8.135217 34 H 5.091975 5.978607 5.818547 4.709439 3.527079 35 H 6.793408 8.061504 8.385763 7.534706 6.162453 36 H 2.942612 4.261976 5.272423 5.281517 4.281325 37 H 1.084396 2.133397 3.385690 3.873383 3.401969 38 H 2.146862 1.083863 2.157567 3.408467 3.872993 39 H 3.873196 3.408575 2.157008 1.083982 2.147641 40 H 3.395673 3.872706 3.390762 2.142445 1.083566 41 H 8.239398 9.026778 8.651421 7.392878 6.419504 42 H 11.896537 12.887497 12.720174 11.530052 10.419673 43 H 11.021484 12.176301 12.282926 11.252887 9.998225 44 H 6.996960 8.149307 8.469649 7.717686 6.493503 45 H 5.341742 6.429225 6.724791 6.024377 4.851582 46 H 6.461689 7.448841 7.319228 6.159547 4.928074 47 H 6.817021 7.974595 8.117494 7.144999 5.828644 48 H 7.844162 8.946309 8.938164 7.824759 6.542679 26 27 28 29 30 26 C 0.000000 27 C 1.393751 0.000000 28 C 2.405792 1.385306 0.000000 29 C 2.825205 2.428902 1.384954 0.000000 30 C 2.443021 2.785972 2.380738 1.390389 0.000000 31 C 1.394882 2.378965 2.720503 2.394060 1.384312 32 H 5.560184 5.493249 6.270897 7.038405 7.091790 33 H 3.049620 3.542988 3.917784 3.899587 3.446093 34 H 3.196786 3.609147 4.993489 5.876993 5.634960 35 H 2.758445 4.040163 4.998702 5.055741 4.099512 36 H 7.296784 8.316186 9.605007 10.031202 9.209386 37 H 8.304728 9.118566 10.487378 11.129140 10.480212 38 H 10.013997 10.597645 11.981828 12.807527 12.337745 39 H 8.132128 8.174924 9.462273 10.593247 10.567487 40 H 5.898403 6.137841 7.480914 8.486482 8.320502 41 H 2.146029 1.081635 2.146002 3.402907 3.867501 42 H 3.908183 3.404864 2.147681 1.083160 2.162229 43 H 3.410118 3.868866 3.377282 2.162215 1.083387 44 H 2.752557 3.992754 4.928286 4.987549 4.058907 45 H 3.461366 4.469169 5.690076 6.121634 5.430953 46 H 3.332423 3.678494 4.770762 5.476199 5.248354 47 H 4.010210 4.743069 5.666821 5.990017 5.425575 48 H 2.668772 3.205935 3.956759 4.271003 3.875677 31 32 33 34 35 31 C 0.000000 32 H 6.400376 0.000000 33 H 2.984067 4.162695 0.000000 34 H 4.434799 5.024633 4.939270 0.000000 35 H 2.823862 7.125663 4.718269 3.491057 0.000000 36 H 7.845901 8.834781 8.537939 5.235756 5.212344 37 H 9.101548 8.414362 9.218639 5.622466 6.806314 38 H 10.991033 9.136633 10.836990 6.999329 8.928286 39 H 9.422668 7.413409 9.462748 4.996034 8.072204 40 H 7.124827 6.524347 7.562925 2.752510 5.623847 41 H 3.367017 5.155000 4.125796 3.169532 4.522651 42 H 3.386795 7.796910 4.661594 6.930401 6.063031 43 H 2.135593 7.884385 3.962146 6.556524 4.572190 44 H 2.821569 5.160994 2.696456 3.633588 2.562759 45 H 4.113820 4.605240 3.796818 2.539763 3.070221 46 H 4.258982 7.389661 6.179962 2.648091 3.061406 47 H 4.432718 8.586375 6.758304 3.889303 2.512512 48 H 3.076799 7.833457 5.640762 3.743051 2.474029 36 37 38 39 40 36 H 0.000000 37 H 2.336549 0.000000 38 H 4.726900 2.457391 0.000000 39 H 6.291892 4.957323 4.303447 0.000000 40 H 4.747512 4.298088 4.956551 2.472123 0.000000 41 H 8.219367 8.790272 10.065228 7.333031 5.455576 42 H 11.095129 12.212209 13.878892 11.571694 9.507917 43 H 9.719350 11.124065 13.085703 11.529311 9.238713 44 H 5.985774 7.000356 8.945523 8.242365 6.075911 45 H 4.836182 5.447421 7.241250 6.598933 4.561239 46 H 5.816796 6.899189 8.475787 6.380801 4.040727 47 H 5.393123 7.007449 8.908424 7.556017 5.157837 48 H 6.714349 8.125880 9.936815 8.085801 5.700250 41 42 43 44 45 41 H 0.000000 42 H 4.287888 0.000000 43 H 4.950479 2.518521 0.000000 44 H 4.475549 5.984499 4.538707 0.000000 45 H 4.538526 7.176800 6.087481 1.771946 0.000000 46 H 3.518117 6.436076 6.082769 4.762086 4.411252 47 H 4.911952 6.909474 6.005981 4.906978 4.852946 48 H 3.563943 5.172240 4.573855 4.424150 4.756197 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774622 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319158 0.0729729 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4699603672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4275044634 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000098 0.000015 0.000007 Rot= 1.000000 0.000000 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3634 726. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2928 901. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000581 0.000000193 -0.000000322 2 9 0.000000628 0.000002495 0.000003428 3 9 -0.000004205 0.000000897 0.000001350 4 8 -0.000003183 0.000005230 -0.000005485 5 7 0.000012941 -0.000000927 0.000000423 6 7 -0.000006100 -0.000006627 -0.000003237 7 7 0.000001017 -0.000002521 -0.000004654 8 7 0.000006636 -0.000006425 0.000008474 9 7 -0.000000921 0.000001244 -0.000003937 10 6 -0.000001760 0.000001546 0.000002807 11 6 0.000000136 -0.000000099 0.000002612 12 6 0.000000284 0.000003629 0.000003978 13 6 0.000004791 -0.000002735 -0.000002310 14 6 0.000002701 -0.000000375 -0.000000804 15 6 0.000001117 0.000000938 -0.000000184 16 6 -0.000006994 0.000003205 0.000006144 17 6 0.000002952 0.000000041 0.000001710 18 6 0.000000390 0.000006391 -0.000007926 19 6 -0.000004474 -0.000008820 -0.000001757 20 6 0.000002600 -0.000003716 -0.000002249 21 6 0.000003440 -0.000000388 0.000001565 22 6 0.000003029 -0.000002441 -0.000004058 23 6 0.000001462 0.000002033 -0.000003544 24 6 0.000000735 -0.000000449 0.000005091 25 6 -0.000006974 -0.000000410 0.000000193 26 6 0.000000271 0.000002679 0.000002171 27 6 -0.000003339 0.000000328 0.000005007 28 6 0.000000520 -0.000002654 -0.000006409 29 6 0.000003820 0.000000494 0.000001336 30 6 -0.000003784 0.000000427 0.000004939 31 6 0.000000332 -0.000001168 -0.000001044 32 1 0.000002307 -0.000003167 -0.000001991 33 1 0.000001797 -0.000000660 -0.000000116 34 1 -0.000000462 -0.000004071 0.000003525 35 1 -0.000002036 0.000003889 -0.000000517 36 1 -0.000000728 0.000001700 0.000000818 37 1 -0.000001174 0.000001312 0.000000249 38 1 0.000000724 -0.000000944 -0.000000671 39 1 -0.000001505 -0.000002137 -0.000001845 40 1 -0.000000739 -0.000000271 -0.000002382 41 1 -0.000000974 -0.000000215 -0.000001151 42 1 -0.000000805 0.000001350 -0.000000364 43 1 0.000000443 0.000002003 0.000000217 44 1 0.000000015 0.000003163 -0.000000910 45 1 0.000003515 -0.000000402 -0.000000558 46 1 -0.000003771 0.000003026 0.000001077 47 1 -0.000003134 0.000001199 0.000001493 48 1 -0.000002120 0.000002210 -0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012941 RMS 0.000003204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009416 RMS 0.000001861 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 DE= 1.96D-09 DEPred=-2.87D-11 R=-6.82D+01 Trust test=-6.82D+01 RLast= 4.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00049 0.00125 0.00261 0.00321 Eigenvalues --- 0.00337 0.00515 0.00718 0.00759 0.01039 Eigenvalues --- 0.01229 0.01381 0.01563 0.01734 0.01843 Eigenvalues --- 0.01902 0.01939 0.01967 0.01997 0.02058 Eigenvalues --- 0.02131 0.02152 0.02156 0.02200 0.02232 Eigenvalues --- 0.02262 0.02314 0.02325 0.02380 0.02570 Eigenvalues --- 0.02608 0.02855 0.03133 0.03479 0.03936 Eigenvalues --- 0.04117 0.04525 0.04927 0.05053 0.05150 Eigenvalues --- 0.05337 0.05452 0.05689 0.05864 0.06780 Eigenvalues --- 0.07604 0.07944 0.08315 0.08859 0.10792 Eigenvalues --- 0.10885 0.12423 0.12947 0.13710 0.14219 Eigenvalues --- 0.14442 0.14791 0.15021 0.15457 0.15484 Eigenvalues --- 0.15783 0.15826 0.15971 0.16052 0.16682 Eigenvalues --- 0.16945 0.17432 0.17626 0.18893 0.19234 Eigenvalues --- 0.19626 0.20891 0.21307 0.21703 0.21993 Eigenvalues --- 0.22183 0.22540 0.22771 0.23003 0.23820 Eigenvalues --- 0.24765 0.24965 0.25341 0.25663 0.26348 Eigenvalues --- 0.27064 0.27697 0.29510 0.29931 0.30463 Eigenvalues --- 0.31042 0.31658 0.32196 0.33666 0.33714 Eigenvalues --- 0.34294 0.34363 0.34600 0.34731 0.35226 Eigenvalues --- 0.35242 0.35392 0.35466 0.35495 0.35551 Eigenvalues --- 0.35642 0.35837 0.35989 0.36373 0.36434 Eigenvalues --- 0.36854 0.37289 0.37691 0.38566 0.40138 Eigenvalues --- 0.40903 0.42382 0.42674 0.42869 0.44158 Eigenvalues --- 0.44852 0.45369 0.45982 0.46829 0.47427 Eigenvalues --- 0.47881 0.48584 0.49003 0.50034 0.50744 Eigenvalues --- 0.51295 0.52115 0.54675 0.57255 0.59931 Eigenvalues --- 0.61958 0.66297 1.26497 Eigenvalue 1 is 6.72D-09 Eigenvector: D64 D68 D7 D6 D106 1 0.22470 0.19873 -0.19833 -0.19724 -0.18932 D66 D89 D74 D5 D101 1 0.18027 0.15724 0.15447 -0.15193 0.15040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 128 127 126 125 124 RFO step: Lambda=-1.57560545D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00458 0.24949 0.33036 0.12302 0.29254 Iteration 1 RMS(Cart)= 0.00008319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27544 0.00000 -0.00002 0.00000 -0.00002 3.27541 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00001 2.55988 R4 2.54144 0.00000 -0.00001 -0.00001 -0.00002 2.54142 R5 2.65404 0.00000 -0.00001 -0.00001 -0.00002 2.65403 R6 1.84107 0.00001 0.00001 -0.00001 0.00001 1.84107 R7 2.55560 -0.00001 -0.00002 0.00001 -0.00002 2.55559 R8 2.54016 0.00000 -0.00001 0.00001 0.00000 2.54016 R9 2.73565 0.00000 0.00000 0.00001 0.00000 2.73566 R10 2.49453 0.00000 0.00001 0.00000 0.00001 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 -0.00001 -0.00001 2.49726 R13 2.46219 0.00000 0.00001 0.00000 0.00002 2.46221 R14 2.60718 -0.00001 -0.00002 0.00000 -0.00002 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00001 0.00001 0.00002 2.93580 R19 2.06050 0.00000 0.00001 0.00000 0.00001 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 -0.00001 0.00000 0.00000 2.95523 R22 2.88415 -0.00001 -0.00001 0.00000 -0.00002 2.88413 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84682 0.00000 0.00001 0.00000 0.00001 2.84683 R25 2.06379 0.00000 0.00001 0.00000 0.00001 2.06380 R26 2.06365 0.00000 -0.00001 0.00000 -0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78675 0.00000 -0.00001 0.00000 0.00000 2.78674 R32 2.71260 0.00000 -0.00001 0.00000 -0.00001 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64536 -0.00001 -0.00001 0.00000 -0.00001 2.64534 R35 2.61841 0.00000 -0.00001 0.00000 -0.00001 2.61841 R36 2.04921 0.00000 0.00001 0.00000 0.00001 2.04922 R37 2.64503 0.00000 -0.00001 0.00000 -0.00001 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 -0.00001 -0.00001 0.00000 -0.00002 2.64398 R40 2.61939 0.00000 0.00001 0.00000 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00000 0.00000 0.00001 2.04765 R43 2.63381 0.00000 -0.00001 0.00000 -0.00001 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00001 0.00000 0.00001 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 -0.00001 0.00000 -0.00001 2.61718 R48 2.62745 0.00000 0.00001 0.00000 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 -0.00001 0.00000 -0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86066 0.00000 0.00001 0.00000 0.00001 1.86067 A3 1.91278 0.00001 0.00002 -0.00001 0.00001 1.91279 A4 2.11295 0.00000 -0.00001 0.00000 -0.00001 2.11294 A5 2.25558 0.00000 0.00000 0.00001 0.00000 2.25558 A6 1.78837 0.00000 -0.00001 0.00000 -0.00001 1.78837 A7 1.78572 0.00000 0.00000 0.00001 0.00000 1.78572 A8 1.95769 0.00000 -0.00002 0.00000 -0.00001 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92895 0.00000 -0.00001 0.00000 -0.00001 1.92894 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14436 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95452 -0.00001 -0.00003 0.00001 -0.00002 1.95450 A16 1.90067 0.00000 0.00001 -0.00001 0.00000 1.90067 A17 1.86025 0.00000 -0.00001 -0.00001 -0.00002 1.86024 A18 1.93131 0.00000 0.00001 0.00000 0.00001 1.93132 A19 1.91788 0.00000 -0.00001 0.00000 -0.00001 1.91787 A20 1.89707 0.00000 0.00003 0.00001 0.00004 1.89711 A21 1.91356 0.00000 0.00000 0.00001 0.00001 1.91356 A22 1.92944 0.00000 0.00001 -0.00001 0.00000 1.92944 A23 1.86962 0.00000 0.00000 0.00001 0.00001 1.86963 A24 1.91501 0.00000 0.00001 0.00000 0.00001 1.91502 A25 1.90809 0.00000 -0.00001 -0.00001 -0.00002 1.90808 A26 1.92754 0.00000 -0.00001 0.00000 -0.00001 1.92753 A27 1.94411 0.00000 0.00000 -0.00001 -0.00002 1.94410 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00001 0.00000 1.88491 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88993 0.00000 0.00001 0.00000 0.00001 1.88994 A33 1.92285 0.00000 -0.00002 0.00000 -0.00001 1.92284 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92876 0.00000 0.00000 -0.00001 -0.00001 1.92876 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89868 A37 1.89665 0.00000 0.00001 0.00000 0.00001 1.89666 A38 1.89083 0.00000 0.00001 0.00000 0.00001 1.89084 A39 1.98476 0.00000 0.00001 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15197 0.00000 -0.00001 0.00001 -0.00001 2.15197 A42 1.92596 0.00000 -0.00001 0.00000 -0.00001 1.92595 A43 2.10975 0.00000 0.00000 0.00000 -0.00001 2.10974 A44 2.24726 0.00000 0.00001 0.00001 0.00002 2.24728 A45 1.99293 0.00000 0.00002 0.00000 0.00002 1.99295 A46 2.08175 0.00000 0.00000 0.00000 -0.00001 2.08175 A47 2.20845 0.00000 -0.00001 0.00000 -0.00001 2.20844 A48 2.11337 0.00000 0.00000 0.00001 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 -0.00001 2.09043 A50 2.07938 0.00000 0.00001 0.00000 0.00001 2.07938 A51 2.10632 0.00000 -0.00001 0.00000 -0.00001 2.10631 A52 2.10029 0.00000 -0.00001 0.00000 -0.00001 2.10028 A53 2.07644 0.00000 0.00002 0.00000 0.00001 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09186 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09287 0.00000 0.00001 0.00000 0.00000 2.09287 A59 2.09845 0.00000 0.00001 0.00000 0.00001 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09569 0.00000 0.00001 0.00000 0.00001 2.09570 A62 2.09959 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00001 0.00000 0.00001 2.04378 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 -0.00001 0.00000 -0.00001 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00001 2.07603 A74 2.13824 0.00000 -0.00001 0.00000 -0.00001 2.13823 A75 2.06201 0.00000 0.00000 0.00000 0.00001 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 -0.00001 0.00000 -0.00001 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11830 0.00000 -0.00001 0.00000 -0.00001 2.11829 A80 2.08325 0.00000 0.00001 0.00000 0.00001 2.08327 A81 2.08378 0.00000 0.00000 0.00000 -0.00001 2.08377 A82 2.05168 0.00000 0.00001 0.00000 0.00001 2.05169 A83 2.14768 0.00000 0.00000 0.00000 -0.00001 2.14767 A84 3.14148 0.00000 0.00000 -0.00001 -0.00001 3.14148 A85 3.14199 -0.00001 -0.00008 -0.00001 -0.00010 3.14189 D1 0.00023 0.00000 0.00002 -0.00002 0.00001 0.00024 D2 3.12764 0.00000 -0.00001 0.00002 0.00001 3.12765 D3 0.00808 0.00000 -0.00001 0.00000 -0.00001 0.00807 D4 -3.11308 0.00000 0.00000 0.00001 0.00001 -3.11307 D5 1.26403 0.00000 0.00003 -0.00003 0.00000 1.26403 D6 -0.84942 0.00000 0.00002 -0.00004 -0.00002 -0.84945 D7 -2.95044 0.00000 0.00002 -0.00004 -0.00002 -2.95046 D8 0.00508 0.00000 0.00001 0.00000 0.00000 0.00509 D9 3.08660 0.00000 0.00006 0.00001 0.00006 3.08666 D10 -0.00612 0.00000 0.00001 0.00002 0.00003 -0.00609 D11 -3.14017 0.00000 -0.00002 0.00000 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-3.13633 D30 0.95248 0.00000 -0.00002 0.00002 0.00000 0.95248 D31 3.07461 0.00000 -0.00001 0.00002 0.00001 3.07463 D32 -1.09225 0.00000 -0.00002 0.00002 0.00000 -1.09225 D33 3.07662 0.00000 -0.00003 0.00002 -0.00001 3.07661 D34 -1.08443 0.00000 -0.00001 0.00002 0.00000 -1.08442 D35 1.03189 0.00000 -0.00003 0.00001 -0.00001 1.03188 D36 -1.11145 0.00000 0.00001 0.00003 0.00004 -1.11141 D37 1.01069 0.00000 0.00002 0.00003 0.00005 1.01074 D38 3.12701 0.00000 0.00001 0.00002 0.00003 3.12705 D39 -1.04222 0.00000 0.00001 0.00001 0.00001 -1.04221 D40 1.08957 0.00000 0.00000 0.00000 0.00001 1.08958 D41 -3.13050 0.00000 0.00001 0.00001 0.00002 -3.13048 D42 3.12837 0.00000 0.00000 0.00000 0.00000 3.12837 D43 -1.02302 0.00000 -0.00001 0.00000 -0.00001 -1.02303 D44 1.04010 0.00000 0.00000 0.00001 0.00001 1.04010 D45 1.02380 0.00000 0.00001 0.00001 0.00002 1.02382 D46 -3.12759 0.00000 0.00000 0.00001 0.00001 -3.12758 D47 -1.06448 0.00000 0.00001 0.00002 0.00003 -1.06445 D48 -0.02887 0.00000 0.00003 0.00000 0.00003 -0.02884 D49 -3.13852 0.00000 0.00000 0.00001 0.00001 -3.13852 D50 2.04338 0.00000 0.00003 0.00000 0.00003 2.04341 D51 -1.06627 0.00000 0.00000 0.00001 0.00001 -1.06626 D52 -2.13110 0.00000 0.00003 0.00000 0.00003 -2.13107 D53 1.04243 0.00000 0.00000 0.00001 0.00001 1.04244 D54 1.00702 0.00000 -0.00001 -0.00001 -0.00003 1.00699 D55 3.10351 0.00000 -0.00002 -0.00001 -0.00003 3.10348 D56 -1.08915 0.00000 -0.00002 -0.00001 -0.00003 -1.08918 D57 -1.13157 0.00000 -0.00001 -0.00001 -0.00002 -1.13159 D58 0.96492 0.00000 -0.00002 0.00000 -0.00002 0.96490 D59 3.05544 0.00000 -0.00001 0.00000 -0.00002 3.05542 D60 3.08499 0.00000 -0.00002 -0.00001 -0.00003 3.08496 D61 -1.10171 0.00000 -0.00003 -0.00001 -0.00003 -1.10174 D62 0.98882 0.00000 -0.00002 -0.00001 -0.00003 0.98879 D63 2.36956 0.00000 0.00010 0.00002 0.00012 2.36967 D64 -0.78757 0.00000 0.00006 0.00006 0.00012 -0.78745 D65 -1.76470 0.00000 0.00009 0.00000 0.00010 -1.76460 D66 1.36136 0.00000 0.00006 0.00005 0.00011 1.36147 D67 0.30953 0.00000 0.00010 0.00000 0.00010 0.30963 D68 -2.84760 0.00000 0.00006 0.00005 0.00011 -2.84749 D69 -0.01465 0.00000 0.00000 0.00001 0.00000 -0.01465 D70 3.13761 0.00000 0.00003 0.00001 0.00004 3.13765 D71 3.10445 0.00000 -0.00002 0.00000 -0.00002 3.10443 D72 -0.02647 0.00000 0.00002 0.00000 0.00002 -0.02645 D73 2.83208 0.00000 -0.00010 0.00005 -0.00005 2.83204 D74 -0.30731 0.00000 -0.00009 0.00005 -0.00004 -0.30735 D75 -0.32067 0.00000 -0.00014 0.00005 -0.00008 -0.32076 D76 2.82312 0.00000 -0.00012 0.00004 -0.00008 2.82304 D77 3.13259 0.00000 -0.00002 0.00000 -0.00002 3.13257 D78 -0.02757 0.00000 0.00000 0.00000 0.00000 -0.02757 D79 -0.01118 0.00000 -0.00003 0.00000 -0.00003 -0.01121 D80 3.11184 0.00000 -0.00002 0.00001 -0.00001 3.11184 D81 -3.13621 0.00000 0.00000 0.00001 0.00001 -3.13620 D82 -0.00113 0.00000 0.00001 0.00000 0.00002 -0.00112 D83 0.00754 0.00000 0.00001 0.00000 0.00002 0.00755 D84 -3.14057 0.00000 0.00003 -0.00001 0.00002 -3.14055 D85 0.00725 0.00000 0.00002 -0.00001 0.00001 0.00727 D86 3.13918 0.00000 0.00002 0.00000 0.00002 3.13920 D87 -3.11602 0.00000 0.00001 -0.00002 -0.00001 -3.11603 D88 0.01591 0.00000 0.00001 -0.00001 0.00000 0.01591 D89 3.13796 0.00000 0.00003 0.00002 0.00005 3.13801 D90 0.00041 0.00000 0.00001 0.00001 0.00002 0.00042 D91 0.00601 0.00000 0.00003 0.00001 0.00004 0.00605 D92 -3.13154 0.00000 0.00001 0.00000 0.00001 -3.13153 D93 -3.14155 0.00000 -0.00005 -0.00001 -0.00006 3.14157 D94 0.00318 0.00000 -0.00003 -0.00001 -0.00004 0.00314 D95 -0.00400 0.00000 -0.00003 0.00000 -0.00003 -0.00402 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00002 D98 -3.13509 0.00000 0.00000 0.00000 0.00001 -3.13508 D99 3.13842 0.00000 -0.00001 -0.00001 -0.00001 3.13840 D100 0.00336 0.00000 -0.00002 0.00000 -0.00002 0.00334 D101 -3.10962 0.00000 -0.00002 0.00002 0.00000 -3.10962 D102 0.02720 0.00000 -0.00002 0.00002 0.00000 0.02720 D103 0.00175 0.00000 0.00000 0.00001 0.00002 0.00176 D104 3.13856 0.00000 0.00000 0.00002 0.00002 3.13858 D105 -0.02220 0.00000 0.00004 -0.00003 0.00001 -0.02219 D106 3.10869 0.00000 0.00001 -0.00003 -0.00002 3.10867 D107 -3.13281 0.00000 0.00001 -0.00002 -0.00001 -3.13282 D108 -0.00192 0.00000 -0.00002 -0.00002 -0.00004 -0.00196 D109 3.13919 0.00000 -0.00001 0.00001 0.00000 3.13919 D110 -0.00045 0.00000 0.00002 0.00000 0.00003 -0.00042 D111 0.00241 0.00000 -0.00001 0.00001 0.00000 0.00240 D112 -3.13723 0.00000 0.00002 0.00000 0.00002 -3.13721 D113 -3.14043 0.00000 0.00000 -0.00002 -0.00002 -3.14045 D114 0.00060 0.00000 0.00001 -0.00001 0.00000 0.00060 D115 -0.00080 0.00000 -0.00004 -0.00001 -0.00005 -0.00084 D116 3.14023 0.00000 -0.00003 -0.00001 -0.00003 3.14020 D117 0.00066 0.00000 0.00002 0.00000 0.00002 0.00069 D118 3.14115 0.00000 0.00001 0.00001 0.00002 3.14117 D119 -3.14036 0.00000 0.00001 0.00000 0.00001 -3.14035 D120 0.00013 0.00000 0.00000 0.00001 0.00000 0.00013 D121 3.13179 0.00000 -0.00003 0.00002 -0.00001 3.13178 D122 0.00071 0.00000 0.00000 0.00002 0.00002 0.00073 D123 -0.00872 0.00000 -0.00001 0.00001 0.00000 -0.00872 D124 -3.13980 0.00000 0.00002 0.00001 0.00003 -3.13977 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000386 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-2.183231D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992918 7.927609 6.677153 2 9 0 -2.007181 10.812280 2.835694 3 9 0 2.411836 9.469672 -0.000270 4 8 0 1.072957 8.393388 4.471008 5 7 0 1.117309 11.169528 5.084505 6 7 0 2.151617 10.906377 5.915065 7 7 0 2.699991 12.550429 4.462585 8 7 0 -0.511376 7.358194 6.486202 9 7 0 3.789794 4.282041 11.978682 10 6 0 3.071532 11.759007 5.503585 11 6 0 1.464426 12.145005 4.227293 12 6 0 -0.104887 10.396074 5.145251 13 6 0 -0.064515 9.168975 4.193335 14 6 0 -1.365211 8.319365 4.372085 15 6 0 -1.373718 7.104164 3.433461 16 6 0 -1.499375 7.859235 5.800286 17 6 0 -2.209272 7.235659 8.040493 18 6 0 -0.890944 7.007138 7.765310 19 6 0 2.997878 4.744391 11.268495 20 6 0 0.109702 6.429067 8.681401 21 6 0 -0.108404 6.398504 10.064218 22 6 0 0.832826 5.843697 10.916371 23 6 0 2.017548 5.316320 10.389662 24 6 0 2.251344 5.349122 9.010588 25 6 0 1.300659 5.902767 8.167372 26 6 0 0.062351 9.652399 2.751273 27 6 0 1.187864 9.325542 1.997005 28 6 0 1.313103 9.799846 0.701460 29 6 0 0.352751 10.600460 0.105787 30 6 0 -0.775781 10.932700 0.846887 31 6 0 -0.899413 10.457771 2.141286 32 1 0 4.042513 11.816295 5.974877 33 1 0 0.795170 12.524350 3.468592 34 1 0 0.904865 7.946675 5.320338 35 1 0 -2.219838 8.956927 4.135769 36 1 0 -2.757790 7.022039 8.945708 37 1 0 -1.011612 6.825576 10.485817 38 1 0 0.658228 5.825507 11.985923 39 1 0 3.170098 4.940686 8.605512 40 1 0 1.475507 5.924482 7.098223 41 1 0 1.961207 8.705535 2.429976 42 1 0 0.485237 10.954069 -0.909421 43 1 0 -1.559134 11.555983 0.432637 44 1 0 -0.946165 11.045156 4.900601 45 1 0 -0.210351 10.061347 6.177543 46 1 0 -0.494489 6.482323 3.614568 47 1 0 -2.270279 6.502738 3.599874 48 1 0 -1.365024 7.426589 2.389892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904060 0.000000 3 F 8.727960 5.419686 0.000000 4 O 4.649233 4.244118 4.789917 0.000000 5 N 5.471795 3.866163 5.515454 2.843466 0.000000 6 N 5.993336 5.175614 6.092866 3.092559 1.352358 7 N 7.660547 5.274979 5.430578 4.464113 2.190560 8 N 2.553184 5.243505 7.421443 2.764551 4.375344 9 N 9.348880 12.642909 13.126521 8.980509 10.104916 10 C 7.268729 5.814401 5.997389 4.048199 2.083771 11 C 6.607281 3.970486 5.091884 3.779851 1.344194 12 C 4.096434 3.020928 5.802456 2.419230 1.447648 13 C 4.035578 2.884023 4.879451 1.404450 2.488595 14 C 2.848902 2.997873 5.891245 2.441297 3.846281 15 C 3.717715 3.809031 5.631745 2.953780 5.045626 16 C 1.733275 4.215109 7.178964 2.944349 4.279885 17 C 1.718020 6.318464 9.539356 4.985438 5.939641 18 C 2.539616 6.326626 8.790714 4.078115 5.342779 19 C 8.191638 11.531782 12.233428 7.951499 9.113762 20 C 3.986087 7.606973 9.482431 4.744874 6.035305 21 C 4.704338 8.679765 10.820240 6.054682 7.004469 22 C 6.078649 9.902009 11.610943 6.935510 7.902915 23 C 6.760646 10.171846 11.196271 6.737290 7.950797 24 C 6.292520 9.279571 9.909604 5.591417 7.111771 25 C 4.975495 7.966926 8.981530 4.462975 6.105445 26 C 5.265178 2.373902 3.622769 2.358796 2.976338 27 C 6.429381 3.622443 2.346910 2.646281 3.596931 28 C 7.599737 4.074833 1.344861 4.030544 4.596242 29 C 7.843500 3.614767 2.351544 4.944190 5.069124 30 C 6.923747 2.342264 3.608189 4.795851 4.647288 31 C 5.599873 1.354632 4.065337 3.685040 3.638173 32 H 8.069223 6.889217 6.623302 4.774535 3.125362 33 H 6.765686 3.344386 4.896700 4.259912 2.133188 34 H 4.127229 4.781752 5.735795 0.974253 3.238445 35 H 2.848821 2.275467 6.230740 3.357448 4.114882 36 H 2.453912 7.229219 10.618213 6.047988 6.864907 37 H 4.432378 8.683855 11.343247 6.556020 7.250958 38 H 6.777370 10.756347 12.650055 7.952356 8.740646 39 H 7.114987 9.724743 9.754289 5.780422 7.443783 40 H 4.914940 7.361306 7.989598 3.627644 5.629731 41 H 6.571685 4.511217 2.587096 2.247717 3.718863 42 H 8.877675 4.500904 2.596492 5.987613 6.031010 43 H 7.363071 2.555098 4.506518 5.765271 5.380759 44 H 4.130912 2.333201 6.146287 3.360547 2.075383 45 H 3.541910 3.867874 6.737307 2.709471 2.045844 46 H 4.208375 4.652247 5.517067 2.615825 5.169960 47 H 3.467292 4.384671 6.609533 3.938357 5.954730 48 H 4.613206 3.474767 4.914441 3.348058 5.237605 6 7 8 9 10 6 N 0.000000 7 N 2.261265 0.000000 8 N 4.472955 6.431734 0.000000 9 N 9.128685 11.227004 7.624311 0.000000 10 C 1.320052 1.359438 5.759334 9.917046 0.000000 11 C 2.203408 1.321495 5.649781 11.283508 2.088230 12 C 2.438202 3.602029 3.345459 9.962214 3.475000 13 C 3.300630 4.375982 2.955647 9.967419 4.273150 14 C 4.630497 5.868216 2.474343 10.036652 5.726790 15 C 5.748319 6.878663 3.182356 10.375309 6.761156 16 C 4.756889 6.436724 1.302945 8.885055 6.015767 17 C 6.083499 8.071497 2.305143 7.760282 7.401585 18 C 5.280591 7.384503 1.379648 6.862067 6.587630 19 C 8.206426 10.360665 6.482064 1.159855 9.079892 20 C 5.645204 7.872679 2.463314 5.387472 6.875988 21 C 6.530243 8.781318 3.726338 4.831204 7.723105 22 C 7.237610 9.493045 4.871035 3.508694 8.324719 23 C 7.161614 9.377009 5.079539 2.595298 8.154314 24 C 6.362019 8.529035 4.247531 3.509283 7.352442 25 C 5.552758 7.737893 2.868462 4.832041 6.672878 26 C 3.993379 4.276016 4.420659 11.308388 4.590010 27 C 4.333480 4.331917 5.187558 11.482195 4.665411 28 C 5.395294 4.861608 6.538626 12.796714 5.476385 29 C 6.089107 5.319173 7.208932 13.881690 6.153879 30 C 5.852930 5.269849 6.681982 13.747458 6.096674 31 C 4.873545 4.766902 5.351284 12.526079 5.363457 32 H 2.099290 2.151359 6.393280 9.637143 1.080834 33 H 3.231566 2.148730 6.123904 12.219863 3.147820 34 H 3.266179 5.015253 1.926470 8.129323 4.388838 35 H 5.106454 6.101211 3.316523 10.930760 6.141756 36 H 6.955225 8.969328 3.347917 7.718638 8.262449 37 H 6.895703 9.101058 4.065814 5.634866 8.113781 38 H 8.056100 10.295338 5.827867 3.491281 9.113241 39 H 6.623086 8.677156 4.887645 3.492293 7.491407 40 H 5.164906 7.235269 2.525431 5.645566 6.255545 41 H 4.126234 4.411407 4.937809 10.681236 4.472537 42 H 7.025148 6.025939 8.283645 14.884194 6.961572 43 H 6.651969 5.947231 7.440758 14.657162 6.870139 44 H 3.262614 3.968898 4.036937 10.875121 4.124932 45 H 2.522274 4.196034 2.737321 9.113438 3.755932 46 H 5.645034 6.909829 3.002284 9.651669 6.642912 47 H 6.656224 7.875431 3.486608 10.576408 7.732233 48 H 6.074746 6.861060 4.184871 11.331603 6.938873 11 12 13 14 15 11 C 0.000000 12 C 2.522727 0.000000 13 C 3.345978 1.553560 0.000000 14 C 4.760602 2.549299 1.563841 0.000000 15 C 5.839119 3.921330 2.560247 1.535513 0.000000 16 C 5.443000 2.968033 2.521217 1.506478 2.487525 17 C 7.220681 4.774839 4.810231 3.917152 4.684035 18 C 6.668059 4.355167 4.256234 3.668903 4.359747 19 C 10.329525 8.891725 8.888930 8.909403 9.277237 20 C 7.371995 5.318604 5.261197 4.931410 5.495195 21 C 8.340609 6.338518 6.491896 6.137561 6.787188 22 C 9.211361 7.410079 7.553934 7.334029 7.902630 23 C 9.214753 7.603451 7.587649 7.528119 7.942658 24 C 8.347645 6.779703 6.569658 6.589198 6.879360 25 C 7.383534 5.594513 5.322104 5.229820 5.568264 26 C 3.218313 2.512400 1.526216 2.538098 3.003527 27 C 3.605557 3.567730 2.533146 3.629268 3.682340 28 C 4.237236 4.702496 3.806444 4.778983 4.685034 29 C 4.539632 5.064327 4.351012 5.133818 5.126226 30 C 4.232654 4.383378 3.849070 4.427637 4.658925 31 C 3.575740 3.107875 2.562997 3.125094 3.625101 32 H 3.131873 4.461640 5.200949 6.636335 7.615677 33 H 1.080478 2.854969 3.538765 4.813050 5.838127 34 H 4.374223 2.655147 1.924539 2.488238 3.076048 35 H 4.872989 2.750131 2.166494 1.092116 2.154503 36 H 8.144650 5.732842 5.869252 4.953823 5.683948 37 H 8.578823 6.487854 6.781139 6.303504 7.067139 38 H 10.039041 8.262397 8.510321 8.263423 8.883038 39 H 8.601182 7.242940 6.914366 7.064447 7.216441 40 H 6.851078 5.129023 4.619175 4.608359 4.789594 41 H 3.912428 3.807806 2.725391 3.871172 3.833158 42 H 5.363112 6.108900 5.433866 6.185477 6.094104 43 H 4.887564 5.066454 4.698355 5.102210 5.371965 44 H 2.733854 1.090371 2.190339 2.808000 4.226903 45 H 3.309076 1.090317 2.180523 2.761862 4.198611 46 H 6.023184 4.220453 2.781716 2.169496 1.092030 47 H 6.795355 4.715420 3.510899 2.171541 1.092350 48 H 5.800455 4.242381 2.824825 2.173968 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431323 0.000000 18 C 2.226562 1.365993 0.000000 19 C 7.734911 6.613684 5.702215 0.000000 20 C 3.596573 2.537517 1.474680 4.227617 0.000000 21 C 4.716954 3.034788 2.503554 3.719591 1.400245 22 C 5.972929 4.411643 3.775469 2.453551 2.420879 23 C 6.316450 5.202736 4.266780 1.435442 2.792174 24 C 5.538466 4.939352 3.764798 2.453804 2.421007 25 C 4.155846 3.756636 2.486848 3.720127 1.399856 26 C 3.866640 6.243136 5.748629 10.259090 6.749706 27 C 4.882239 7.240987 6.555134 10.498744 7.364316 28 C 6.137917 8.534846 7.909173 11.834623 8.745844 29 C 6.585742 8.991408 8.551435 12.880073 9.539432 30 C 5.874175 8.214072 7.955368 12.694313 9.080001 31 C 4.527761 6.848239 6.598226 11.451529 7.747379 32 H 6.811853 8.020836 7.118472 8.895251 7.198229 33 H 5.697810 7.609153 7.193358 11.234686 8.049579 34 H 2.453236 4.195549 3.175775 7.072191 3.772554 35 H 2.120050 4.267288 4.329112 9.790087 5.699088 36 H 3.489726 1.079778 2.208773 6.611409 2.940065 37 H 4.822921 2.753573 2.729228 4.584749 2.161130 38 H 6.859549 5.077155 4.648630 2.675345 3.403679 39 H 6.179903 5.875692 4.633381 2.675755 3.403977 40 H 3.778602 4.023015 2.686491 4.593625 2.150925 41 H 4.904166 7.143622 6.283717 9.740881 6.905845 42 H 7.650937 10.059220 9.629283 13.898744 10.611340 43 H 6.517758 8.773104 8.654858 13.586021 9.854562 44 H 3.356421 5.095746 4.951282 9.788012 6.059503 45 H 2.579381 3.930748 3.508904 8.029978 4.423257 46 H 2.771830 4.805914 4.202530 8.590671 5.103007 47 H 2.697441 4.501111 4.416768 9.468528 5.611743 48 H 3.440351 5.716511 5.412560 10.249814 6.538575 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399684 0.000000 24 C 2.789220 2.426686 1.399136 0.000000 25 C 2.414382 2.789149 2.407576 1.386123 0.000000 26 C 8.006007 9.042603 8.998298 7.904993 6.702781 27 C 8.679158 9.581460 9.338037 8.132236 7.057021 28 C 10.062358 10.964770 10.698575 9.472637 8.421830 29 C 10.818477 11.820575 11.681257 10.510789 9.378486 30 C 10.293859 11.396494 11.419763 10.343397 9.121477 31 C 8.937348 10.064415 10.147851 9.122109 7.867788 32 H 7.956462 8.390017 8.114215 7.365335 6.877108 33 H 9.046807 10.005097 10.067329 9.182487 8.135073 34 H 5.091949 5.978569 5.818494 4.709377 3.527012 35 H 6.793394 8.061484 8.385741 7.534692 6.162436 36 H 2.942636 4.261986 5.272413 5.281504 4.281307 37 H 1.084399 2.133405 3.385692 3.873384 3.401965 38 H 2.146858 1.083862 2.157561 3.408457 3.872985 39 H 3.873194 3.408568 2.157003 1.083981 2.147642 40 H 3.395673 3.872701 3.390758 2.142452 1.083569 41 H 8.239377 9.026752 8.651390 7.392844 6.419466 42 H 11.896484 12.887438 12.720120 11.530010 10.419632 43 H 11.021414 12.176221 12.282850 11.252827 9.998170 44 H 6.996868 8.149201 8.469530 7.717568 6.493394 45 H 5.341635 6.429097 6.724639 6.024215 4.851429 46 H 6.461739 7.448888 7.319275 6.159608 4.928130 47 H 6.817061 7.974630 8.117529 7.145050 5.828689 48 H 7.844191 8.946336 8.938196 7.824807 6.542719 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405796 1.385311 0.000000 29 C 2.825199 2.428896 1.384950 0.000000 30 C 2.443016 2.785970 2.380745 1.390395 0.000000 31 C 1.394883 2.378966 2.720513 2.394062 1.384309 32 H 5.560194 5.493299 6.270939 7.038381 7.091754 33 H 3.049537 3.542901 3.917678 3.899429 3.445951 34 H 3.196782 3.609142 4.993489 5.876985 5.634952 35 H 2.758423 4.040126 4.998666 5.055706 4.099478 36 H 7.296781 8.316176 9.604999 10.031190 9.209372 37 H 8.304667 9.118522 10.487336 11.129073 10.480127 38 H 10.013936 10.597605 11.981792 12.807463 12.337663 39 H 8.132063 8.174875 9.462236 10.593197 10.567425 40 H 5.898334 6.137783 7.480869 8.486431 8.320442 41 H 2.146028 1.081635 2.146002 3.402900 3.867498 42 H 3.908178 3.404863 2.147680 1.083161 2.162230 43 H 3.410120 3.868864 3.377282 2.162212 1.083386 44 H 2.752542 3.992745 4.928273 4.987502 4.058851 45 H 3.461348 4.469151 5.690060 6.121597 5.430917 46 H 3.332376 3.678412 4.770696 5.476168 5.248337 47 H 4.010193 4.743012 5.666776 5.990013 5.425590 48 H 2.668750 3.205873 3.956705 4.270989 3.875679 31 32 33 34 35 31 C 0.000000 32 H 6.400362 0.000000 33 H 2.983975 4.162696 0.000000 34 H 4.434793 5.024661 4.939242 0.000000 35 H 2.823830 7.125682 4.718253 3.491071 0.000000 36 H 7.845889 8.834866 8.538018 5.235771 5.212360 37 H 9.101463 8.414276 9.218565 5.622448 6.806290 38 H 10.990950 9.136498 10.836889 6.999300 8.928268 39 H 9.422598 7.413188 9.462568 4.995960 8.072187 40 H 7.124758 6.524177 7.562760 2.752412 5.623827 41 H 3.367019 5.155093 4.125738 3.169530 4.522617 42 H 3.386795 7.796871 4.661420 6.930397 6.062998 43 H 2.135599 7.884329 3.962008 6.556525 4.572177 44 H 2.821529 5.160972 2.696463 3.633603 2.562794 45 H 4.113797 4.605190 3.796824 2.539753 3.070280 46 H 4.258956 7.389634 6.179856 2.648050 3.061395 47 H 4.432723 8.586377 6.758256 3.889279 2.512522 48 H 3.076794 7.833460 5.640674 3.743047 2.474010 36 37 38 39 40 36 H 0.000000 37 H 2.336594 0.000000 38 H 4.726920 2.457402 0.000000 39 H 6.291869 4.957323 4.303437 0.000000 40 H 4.747487 4.298083 4.956546 2.472127 0.000000 41 H 8.219359 8.790249 10.065209 7.332990 5.455519 42 H 11.095118 12.212143 13.878831 11.571655 9.507878 43 H 9.719352 11.123981 13.085620 11.529253 9.238663 44 H 5.985845 7.000269 8.945423 8.242241 6.075799 45 H 4.836277 5.447335 7.241136 6.598761 4.561077 46 H 5.816775 6.899224 8.475833 6.380859 4.040782 47 H 5.393078 7.007473 8.908458 7.556066 5.157882 48 H 6.714327 8.125892 9.936842 8.085851 5.700292 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518506 0.000000 44 H 4.475558 5.984443 4.538654 0.000000 45 H 4.538518 7.176757 6.087454 1.771971 0.000000 46 H 3.518007 6.436058 6.082777 4.762072 4.411234 47 H 4.911869 6.909483 6.006030 4.907008 4.852976 48 H 3.563864 5.172238 4.573885 4.424152 4.756209 46 47 48 46 H 0.000000 47 H 1.775969 0.000000 48 H 1.774627 1.771170 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319166 0.0729741 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4797524032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4372961937 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000088 -0.000038 0.000019 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1283 226. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2933 914. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001458 0.000001411 0.000001327 2 9 0.000001739 0.000002405 0.000000294 3 9 0.000000794 -0.000000721 -0.000002055 4 8 0.000001755 0.000001844 -0.000002359 5 7 0.000004630 0.000000722 0.000000692 6 7 -0.000000661 -0.000000306 -0.000001387 7 7 0.000002959 0.000003787 0.000000671 8 7 -0.000001925 -0.000001829 -0.000000644 9 7 -0.000000760 -0.000003265 -0.000002857 10 6 0.000000809 -0.000005525 -0.000001838 11 6 -0.000001459 -0.000007030 -0.000000028 12 6 0.000003341 0.000000317 0.000000282 13 6 -0.000002045 0.000003405 0.000001331 14 6 0.000000496 0.000001514 0.000001275 15 6 -0.000002686 0.000000616 -0.000000379 16 6 0.000001320 0.000003909 0.000003598 17 6 0.000000966 0.000001213 -0.000001275 18 6 0.000000423 0.000000939 0.000000500 19 6 0.000001089 -0.000001689 0.000000226 20 6 0.000000086 -0.000000441 -0.000000040 21 6 0.000000229 0.000000314 -0.000000521 22 6 -0.000000729 -0.000001444 -0.000000325 23 6 0.000000410 -0.000002756 -0.000000690 24 6 -0.000001648 -0.000000695 -0.000003827 25 6 0.000000490 -0.000002089 -0.000001008 26 6 -0.000000224 0.000000616 -0.000002015 27 6 -0.000001690 0.000000374 0.000000560 28 6 -0.000003452 -0.000000248 0.000002267 29 6 -0.000001640 0.000001442 -0.000000180 30 6 -0.000000519 0.000000539 0.000001648 31 6 0.000000720 0.000000546 0.000001283 32 1 0.000002671 -0.000002415 -0.000000925 33 1 0.000002557 0.000000309 0.000000535 34 1 -0.000000829 -0.000001492 0.000001812 35 1 0.000000404 0.000001985 0.000001631 36 1 0.000000707 0.000001420 0.000001372 37 1 0.000000775 0.000000613 0.000000467 38 1 0.000000569 -0.000001072 -0.000000060 39 1 -0.000000665 -0.000002391 -0.000001811 40 1 -0.000000847 -0.000000927 -0.000000291 41 1 -0.000001007 -0.000000299 -0.000000520 42 1 -0.000000859 0.000000701 0.000000045 43 1 -0.000000250 0.000002032 0.000001204 44 1 0.000001062 0.000000324 0.000001324 45 1 0.000000434 0.000000499 -0.000000105 46 1 -0.000002090 0.000000626 0.000000048 47 1 -0.000002038 0.000001500 0.000000431 48 1 -0.000001957 0.000000709 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007030 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003436 RMS 0.000000820 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 DE= -1.53D-09 DEPred=-2.18D-09 R= 7.03D-01 Trust test= 7.03D-01 RLast= 4.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00156 0.00265 0.00319 0.00431 Eigenvalues --- 0.00603 0.00755 0.00817 0.00879 0.01084 Eigenvalues --- 0.01382 0.01479 0.01634 0.01784 0.01829 Eigenvalues --- 0.01936 0.01956 0.01993 0.02047 0.02088 Eigenvalues --- 0.02143 0.02163 0.02204 0.02216 0.02235 Eigenvalues --- 0.02309 0.02343 0.02413 0.02420 0.02563 Eigenvalues --- 0.02624 0.03011 0.03050 0.03849 0.04284 Eigenvalues --- 0.04403 0.04712 0.05119 0.05195 0.05356 Eigenvalues --- 0.05442 0.05587 0.05964 0.06698 0.06966 Eigenvalues --- 0.07489 0.08043 0.08508 0.08974 0.10923 Eigenvalues --- 0.11146 0.12586 0.13058 0.14173 0.14196 Eigenvalues --- 0.14548 0.14931 0.15112 0.15528 0.15570 Eigenvalues --- 0.15804 0.15876 0.16010 0.16066 0.16434 Eigenvalues --- 0.17221 0.17260 0.18081 0.19225 0.19722 Eigenvalues --- 0.19941 0.21017 0.21291 0.21818 0.22103 Eigenvalues --- 0.22273 0.22792 0.22851 0.23014 0.23899 Eigenvalues --- 0.24781 0.25028 0.25496 0.26117 0.26245 Eigenvalues --- 0.27536 0.28420 0.29540 0.29828 0.30479 Eigenvalues --- 0.31173 0.32024 0.32496 0.33352 0.33720 Eigenvalues --- 0.34286 0.34388 0.34509 0.34696 0.35179 Eigenvalues --- 0.35213 0.35291 0.35370 0.35474 0.35536 Eigenvalues --- 0.35578 0.35779 0.35909 0.36336 0.36509 Eigenvalues --- 0.36753 0.37313 0.37823 0.38624 0.40567 Eigenvalues --- 0.40988 0.42409 0.42634 0.43796 0.44440 Eigenvalues --- 0.44866 0.45266 0.45969 0.46706 0.47410 Eigenvalues --- 0.47865 0.48428 0.48594 0.49552 0.49932 Eigenvalues --- 0.51101 0.52170 0.54321 0.56312 0.59596 Eigenvalues --- 0.61777 0.66837 1.26027 Eigenvalue 1 is 2.95D-08 Eigenvector: A85 D62 D59 D56 D60 1 0.23776 0.21204 0.19788 0.19315 0.18802 D48 D57 D61 D94 D50 1 -0.17916 0.17386 0.17332 -0.17151 -0.16931 En-DIIS/RFO-DIIS IScMMF= 0 using points: 129 128 127 126 125 RFO step: Lambda=-3.33593704D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00361 0.00311 0.79067 0.12324 0.07937 Iteration 1 RMS(Cart)= 0.00005696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27541 0.00000 0.00000 0.00000 0.00001 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54142 0.00000 0.00001 0.00000 0.00001 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84107 0.00000 0.00001 0.00000 0.00000 1.84107 R7 2.55559 0.00000 -0.00001 0.00000 -0.00001 2.55558 R8 2.54016 0.00000 -0.00001 0.00000 -0.00001 2.54015 R9 2.73566 0.00000 -0.00001 0.00000 -0.00001 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49726 0.00000 0.00001 0.00000 0.00001 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 -0.00001 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00001 0.00000 0.00001 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 0.00000 0.00000 2.64534 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64398 0.00000 0.00001 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 -0.00001 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91279 0.00000 0.00001 0.00000 0.00000 1.91279 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25558 0.00000 -0.00001 0.00000 -0.00001 2.25557 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78572 0.00000 -0.00001 0.00000 -0.00001 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14436 0.00000 0.00001 0.00000 0.00000 2.14436 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95450 0.00000 -0.00001 0.00000 -0.00001 1.95450 A16 1.90067 0.00000 0.00001 0.00000 0.00001 1.90068 A17 1.86024 0.00000 0.00001 0.00000 0.00001 1.86024 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89711 0.00000 -0.00001 0.00000 -0.00001 1.89710 A21 1.91356 0.00000 -0.00001 0.00000 -0.00001 1.91355 A22 1.92944 0.00000 0.00001 0.00000 0.00000 1.92944 A23 1.86963 0.00000 -0.00001 0.00001 0.00000 1.86963 A24 1.91502 0.00000 0.00000 0.00000 -0.00001 1.91502 A25 1.90808 0.00000 0.00001 0.00000 0.00001 1.90809 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94410 0.00000 0.00001 0.00000 0.00001 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92284 0.00000 0.00000 0.00000 0.00000 1.92284 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92876 0.00000 0.00001 0.00000 0.00001 1.92876 A36 1.89868 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 -0.00001 0.00000 2.14635 A41 2.15197 0.00000 -0.00001 0.00000 0.00000 2.15197 A42 1.92595 0.00000 0.00000 0.00000 0.00001 1.92595 A43 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A44 2.24728 0.00000 -0.00001 0.00000 -0.00001 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00001 2.08175 A47 2.20844 0.00000 0.00000 0.00000 -0.00001 2.20844 A48 2.11337 0.00000 -0.00001 0.00000 -0.00001 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00001 2.09043 A50 2.07938 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09288 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14148 0.00000 0.00001 0.00001 0.00002 3.14149 A85 3.14189 0.00000 0.00001 -0.00002 -0.00001 3.14188 D1 0.00024 0.00000 0.00002 0.00000 0.00001 0.00025 D2 3.12765 0.00000 -0.00002 -0.00001 -0.00003 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11307 0.00000 -0.00001 0.00000 -0.00001 -3.11308 D5 1.26403 0.00000 0.00003 0.00000 0.00004 1.26406 D6 -0.84945 0.00000 0.00004 0.00001 0.00005 -0.84940 D7 -2.95046 0.00000 0.00004 0.00001 0.00005 -2.95041 D8 0.00509 0.00000 0.00000 0.00000 0.00000 0.00509 D9 3.08666 0.00000 -0.00001 -0.00001 -0.00001 3.08664 D10 -0.00609 0.00000 -0.00002 0.00000 -0.00002 -0.00611 D11 -3.14020 0.00000 0.00000 0.00001 0.00001 -3.14018 D12 -3.08129 0.00000 -0.00001 0.00000 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0.00000 0.00000 0.00001 0.00000 -3.13851 D50 2.04341 0.00000 0.00000 0.00002 0.00002 2.04343 D51 -1.06626 0.00000 -0.00001 0.00001 0.00000 -1.06626 D52 -2.13107 0.00000 0.00000 0.00002 0.00002 -2.13105 D53 1.04244 0.00000 -0.00001 0.00001 0.00000 1.04244 D54 1.00699 0.00000 0.00002 -0.00001 0.00000 1.00699 D55 3.10348 0.00000 0.00001 -0.00001 0.00000 3.10348 D56 -1.08918 0.00000 0.00001 -0.00002 0.00000 -1.08919 D57 -1.13159 0.00000 0.00001 -0.00001 -0.00001 -1.13159 D58 0.96490 0.00000 0.00000 -0.00001 -0.00001 0.96489 D59 3.05542 0.00000 0.00001 -0.00002 -0.00001 3.05541 D60 3.08496 0.00000 0.00001 -0.00002 0.00000 3.08496 D61 -1.10174 0.00000 0.00001 -0.00002 -0.00001 -1.10175 D62 0.98879 0.00000 0.00001 -0.00002 -0.00001 0.98878 D63 2.36967 0.00000 -0.00002 -0.00001 -0.00002 2.36965 D64 -0.78745 0.00000 -0.00006 -0.00001 -0.00007 -0.78752 D65 -1.76460 0.00000 0.00000 -0.00001 -0.00001 -1.76461 D66 1.36147 0.00000 -0.00005 -0.00001 -0.00006 1.36141 D67 0.30963 0.00000 0.00000 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0.00728 D86 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D87 -3.11603 0.00000 0.00002 0.00000 0.00002 -3.11601 D88 0.01591 0.00000 0.00001 -0.00001 0.00000 0.01590 D89 3.13801 0.00000 -0.00002 -0.00002 -0.00004 3.13797 D90 0.00042 0.00000 -0.00001 0.00000 -0.00001 0.00041 D91 0.00605 0.00000 -0.00001 -0.00001 -0.00002 0.00604 D92 -3.13153 0.00000 0.00000 0.00000 0.00001 -3.13153 D93 3.14157 0.00000 0.00001 0.00001 0.00002 -3.14159 D94 0.00314 0.00000 0.00001 0.00001 0.00002 0.00316 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00403 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13508 D99 3.13840 0.00000 0.00001 0.00000 0.00001 3.13842 D100 0.00334 0.00000 0.00000 0.00000 -0.00001 0.00334 D101 -3.10962 0.00000 -0.00002 -0.00001 -0.00003 -3.10965 D102 0.02720 0.00000 -0.00002 0.00000 -0.00002 0.02718 D103 0.00176 0.00000 -0.00001 0.00000 -0.00001 0.00175 D104 3.13858 0.00000 -0.00001 0.00001 0.00000 3.13858 D105 -0.02219 0.00000 0.00003 0.00000 0.00003 -0.02217 D106 3.10867 0.00000 0.00003 0.00001 0.00004 3.10871 D107 -3.13282 0.00000 0.00002 -0.00002 0.00001 -3.13281 D108 -0.00196 0.00000 0.00002 -0.00001 0.00002 -0.00194 D109 3.13919 0.00000 -0.00001 0.00000 -0.00001 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 -0.00001 -0.00001 -0.00002 0.00239 D112 -3.13721 0.00000 0.00000 0.00000 -0.00001 -3.13721 D113 -3.14045 0.00000 0.00002 0.00000 0.00002 -3.14043 D114 0.00060 0.00000 0.00001 0.00000 0.00001 0.00061 D115 -0.00084 0.00000 0.00001 0.00000 0.00001 -0.00084 D116 3.14020 0.00000 0.00001 -0.00001 0.00000 3.14020 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 -0.00001 0.00000 0.00000 0.00013 D121 3.13178 0.00000 -0.00002 0.00001 0.00000 3.13178 D122 0.00073 0.00000 -0.00002 0.00001 -0.00001 0.00072 D123 -0.00872 0.00000 -0.00001 0.00001 0.00000 -0.00872 D124 -3.13977 0.00000 -0.00001 0.00001 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-5.683392D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992881 7.927666 6.677180 2 9 0 -2.007182 10.812292 2.835653 3 9 0 2.411836 9.469632 -0.000280 4 8 0 1.072988 8.393481 4.471039 5 7 0 1.117286 11.169587 5.084517 6 7 0 2.151581 10.906434 5.915085 7 7 0 2.699972 12.550492 4.462615 8 7 0 -0.511348 7.358194 6.486203 9 7 0 3.789779 4.281993 11.978694 10 6 0 3.071505 11.759055 5.503608 11 6 0 1.464412 12.145053 4.227303 12 6 0 -0.104907 10.396135 5.145244 13 6 0 -0.064503 9.169033 4.193341 14 6 0 -1.365183 8.319400 4.372101 15 6 0 -1.373684 7.104187 3.433488 16 6 0 -1.499338 7.859280 5.800308 17 6 0 -2.209236 7.235675 8.040499 18 6 0 -0.890915 7.007130 7.765306 19 6 0 2.997851 4.744326 11.268510 20 6 0 0.109715 6.429030 8.681394 21 6 0 -0.108388 6.398497 10.064211 22 6 0 0.832820 5.843661 10.916369 23 6 0 2.017527 5.316243 10.389664 24 6 0 2.251320 5.349017 9.010587 25 6 0 1.300649 5.902676 8.167366 26 6 0 0.062360 9.652429 2.751267 27 6 0 1.187872 9.325560 1.997007 28 6 0 1.313094 9.799808 0.701440 29 6 0 0.352722 10.600375 0.105734 30 6 0 -0.775808 10.932633 0.846832 31 6 0 -0.899417 10.457764 2.141254 32 1 0 4.042483 11.816340 5.974908 33 1 0 0.795161 12.524408 3.468601 34 1 0 0.904885 7.946748 5.320359 35 1 0 -2.219817 8.956950 4.135783 36 1 0 -2.757747 7.022054 8.945718 37 1 0 -1.011577 6.825617 10.485806 38 1 0 0.658225 5.825499 11.985922 39 1 0 3.170061 4.940548 8.605514 40 1 0 1.475493 5.924373 7.098217 41 1 0 1.961229 8.705582 2.429996 42 1 0 0.485195 10.953938 -0.909492 43 1 0 -1.559174 11.555887 0.432563 44 1 0 -0.946186 11.045207 4.900569 45 1 0 -0.210400 10.061418 6.177534 46 1 0 -0.494446 6.482356 3.614592 47 1 0 -2.270235 6.502751 3.599918 48 1 0 -1.365007 7.426595 2.389913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904081 0.000000 3 F 8.727949 5.419684 0.000000 4 O 4.649229 4.244124 4.789918 0.000000 5 N 5.471755 3.866180 5.515511 2.843428 0.000000 6 N 5.993274 5.175623 6.092920 3.092501 1.352353 7 N 7.660509 5.275001 5.430667 4.464066 2.190560 8 N 2.553190 5.243552 7.421431 2.764566 4.375374 9 N 9.348875 12.642973 13.126543 8.980543 10.104992 10 C 7.268673 5.814414 5.997450 4.048131 2.083767 11 C 6.607247 3.970504 5.091949 3.779803 1.344189 12 C 4.096409 3.020935 5.802484 2.419217 1.447643 13 C 4.035573 2.884028 4.879454 1.404452 2.488582 14 C 2.848902 2.997891 5.891233 2.441302 3.846266 15 C 3.717722 3.809038 5.631718 2.953810 5.045622 16 C 1.733278 4.215136 7.178950 2.944348 4.279861 17 C 1.718019 6.318500 9.539339 4.985433 5.939633 18 C 2.539619 6.326673 8.790700 4.078122 5.342804 19 C 8.191632 11.531853 12.233460 7.951542 9.113851 20 C 3.986086 7.607031 9.482429 4.744896 6.035363 21 C 4.704321 8.679807 10.820230 6.054682 7.004494 22 C 6.078634 9.902064 11.610950 6.935527 7.902968 23 C 6.760640 10.171918 11.196296 6.737333 7.950890 24 C 6.292525 9.279657 9.909639 5.591486 7.111899 25 C 4.975503 7.967009 8.981556 4.463044 6.105566 26 C 5.265178 2.373901 3.622770 2.358800 2.976356 27 C 6.429372 3.622440 2.346912 2.646282 3.596963 28 C 7.599724 4.074828 1.344865 4.030545 4.596303 29 C 7.843490 3.614763 2.351547 4.944194 5.069205 30 C 6.923742 2.342258 3.608192 4.795855 4.647357 31 C 5.599876 1.354630 4.065338 3.685044 3.638211 32 H 8.069159 6.889230 6.623362 4.774462 3.125358 33 H 6.765669 3.344411 4.896777 4.259886 2.133187 34 H 4.127216 4.781762 5.735789 0.974255 3.238430 35 H 2.848816 2.275488 6.230736 3.357448 4.114865 36 H 2.453912 7.229257 10.618197 6.047982 6.864895 37 H 4.432348 8.683873 11.343217 6.555992 7.250935 38 H 6.777346 10.756390 12.650055 7.952359 8.740675 39 H 7.114999 9.724841 9.754343 5.780514 7.443940 40 H 4.914959 7.361402 7.989634 3.627749 5.629882 41 H 6.571676 4.511216 2.587095 2.247718 3.718876 42 H 8.877664 4.500901 2.596494 5.987617 6.031101 43 H 7.363066 2.555090 4.506522 5.765274 5.380831 44 H 4.130905 2.333204 6.146305 3.360537 2.075385 45 H 3.541856 3.867869 6.737338 2.709469 2.045844 46 H 4.208389 4.652254 5.517027 2.615865 5.169961 47 H 3.467296 4.384683 6.609508 3.938382 5.954720 48 H 4.613209 3.474768 4.914424 3.348100 5.237619 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472961 6.431753 0.000000 9 N 9.128761 11.227075 7.624314 0.000000 10 C 1.320052 1.359440 5.759333 9.917112 0.000000 11 C 2.203403 1.321499 5.649803 11.283577 2.088229 12 C 2.438195 3.602024 3.345513 9.962296 3.474992 13 C 3.300605 4.375968 2.955677 9.967466 4.273121 14 C 4.630461 5.868204 2.474344 10.036660 5.726757 15 C 5.748295 6.878663 3.182328 10.375291 6.761132 16 C 4.756840 6.436699 1.302944 8.885055 6.015720 17 C 6.083468 8.071484 2.305140 7.760270 7.401555 18 C 5.280594 7.384517 1.379645 6.862063 6.587628 19 C 8.206516 10.360751 6.482070 1.159855 9.079974 20 C 5.645248 7.872726 2.463316 5.387470 6.876023 21 C 6.530253 8.781333 3.726330 4.831205 7.723108 22 C 7.237654 9.493091 4.871033 3.508696 8.324757 23 C 7.161708 9.377100 5.079545 2.595297 8.154400 24 C 6.362151 8.529161 4.247545 3.509281 7.352564 25 C 5.552878 7.738006 2.868479 4.832040 6.672984 26 C 3.993384 4.276035 4.420679 11.308432 4.590013 27 C 4.333501 4.331957 5.187558 11.482228 4.665429 28 C 5.395348 4.861701 6.538620 12.796746 5.476448 29 C 6.089180 5.319299 7.208935 13.881732 6.153972 30 C 5.852989 5.269953 6.681995 13.747507 6.096750 31 C 4.873570 4.766951 5.351310 12.526130 5.363488 32 H 2.099290 2.151359 6.393268 9.637203 1.080834 33 H 3.231562 2.148732 6.123941 12.219935 3.147819 34 H 3.266143 5.015229 1.926475 8.129358 4.388794 35 H 5.106420 6.101203 3.316529 10.930769 6.141729 36 H 6.955188 8.969310 3.347911 7.718612 8.262414 37 H 6.895660 9.101023 4.065795 5.634870 8.113734 38 H 8.056121 10.295359 5.827861 3.491289 9.113254 39 H 6.623256 8.677318 4.887665 3.492289 7.491567 40 H 5.165058 7.235412 2.525458 5.645563 6.255681 41 H 4.126236 4.411418 4.937804 10.681262 4.472527 42 H 7.025236 6.026089 8.283645 14.884235 6.961685 43 H 6.652032 5.947342 7.440774 14.657216 6.870224 44 H 3.262615 3.968898 4.037002 10.875214 4.124934 45 H 2.522278 4.196034 2.737383 9.113541 3.755936 46 H 5.645015 6.909828 3.002253 9.651652 6.642887 47 H 6.656191 7.875428 3.486561 10.576362 7.732203 48 H 6.074743 6.861083 4.184854 11.331595 6.938872 11 12 13 14 15 11 C 0.000000 12 C 2.522715 0.000000 13 C 3.345957 1.553554 0.000000 14 C 4.760588 2.549289 1.563841 0.000000 15 C 5.839114 3.921329 2.560258 1.535516 0.000000 16 C 5.442978 2.968027 2.521219 1.506480 2.487527 17 C 7.220675 4.774852 4.810236 3.917145 4.684014 18 C 6.668079 4.355214 4.256256 3.668899 4.359717 19 C 10.329607 8.891818 8.888985 8.909414 9.277221 20 C 7.372045 5.318678 5.261234 4.931411 5.495163 21 C 8.340629 6.338561 6.491911 6.137549 6.787154 22 C 9.211408 7.410144 7.553965 7.334026 7.902600 23 C 9.214840 7.603550 7.587704 7.528130 7.942634 24 C 8.347762 6.779829 6.569735 6.589220 6.879339 25 C 7.383643 5.594638 5.322180 5.229841 5.568238 26 C 3.218324 2.512410 1.526219 2.538099 3.003528 27 C 3.605584 3.567745 2.533146 3.629259 3.682328 28 C 4.237308 4.702524 3.806445 4.778968 4.685001 29 C 4.539737 5.064365 4.351017 5.133803 5.126183 30 C 4.232745 4.383410 3.849073 4.427626 4.658888 31 C 3.575784 3.107893 2.563000 3.125095 3.625090 32 H 3.131873 4.461633 5.200918 6.636297 7.615646 33 H 1.080479 2.854960 3.538758 4.813054 5.838143 34 H 4.374198 2.655154 1.924543 2.488227 3.076047 35 H 4.872978 2.750111 2.166488 1.092115 2.154505 36 H 8.144641 5.732852 5.869256 4.953818 5.683930 37 H 8.578798 6.487855 6.781126 6.303476 7.067101 38 H 10.039067 8.262443 8.510339 8.263412 8.883007 39 H 8.601330 7.243088 6.914461 7.064479 7.216426 40 H 6.851213 5.129173 4.619276 4.608394 4.789573 41 H 3.912428 3.807815 2.725392 3.871166 3.833158 42 H 5.363234 6.108943 5.433871 6.185460 6.094053 43 H 4.887662 5.066486 4.698358 5.102200 5.371926 44 H 2.733849 1.090372 2.190334 2.808000 4.226904 45 H 3.309068 1.090316 2.180518 2.761836 4.198599 46 H 6.023178 4.220462 2.781732 2.169500 1.092030 47 H 6.795349 4.715413 3.510906 2.171543 1.092350 48 H 5.800470 4.242389 2.824845 2.173975 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431315 0.000000 18 C 2.226557 1.365992 0.000000 19 C 7.734913 6.613669 5.702212 0.000000 20 C 3.596571 2.537509 1.474678 4.227615 0.000000 21 C 4.716937 3.034771 2.503547 3.719589 1.400245 22 C 5.972919 4.411625 3.775463 2.453548 2.420878 23 C 6.316452 5.202722 4.266777 1.435442 2.792173 24 C 5.538479 4.939343 3.764799 2.453808 2.421006 25 C 4.155862 3.756630 2.486850 3.720130 1.399856 26 C 3.866643 6.243141 5.748645 10.259142 6.749736 27 C 4.882230 7.240978 6.555131 10.498785 7.364328 28 C 6.137905 8.534833 7.909166 11.834664 8.745852 29 C 6.585734 8.991403 8.551438 12.880123 9.539450 30 C 5.874174 8.214077 7.955382 12.694369 9.080030 31 C 4.527770 6.848253 6.598250 11.451588 7.747417 32 H 6.811798 8.020795 7.118458 8.895328 7.198252 33 H 5.697806 7.609162 7.193391 11.234771 8.049638 34 H 2.453221 4.195538 3.175775 7.072235 3.772574 35 H 2.120050 4.267283 4.329113 9.790100 5.699094 36 H 3.489720 1.079778 2.208768 6.611377 2.940048 37 H 4.822890 2.753554 2.729217 4.584747 2.161130 38 H 6.859531 5.077134 4.648622 2.675344 3.403678 39 H 6.179925 5.875686 4.633383 2.675762 3.403976 40 H 3.778631 4.023013 2.686496 4.593629 2.150925 41 H 4.904156 7.143608 6.283709 9.740917 6.905850 42 H 7.650927 10.059213 9.629283 13.898793 10.611355 43 H 6.517758 8.773112 8.654876 13.586080 9.854596 44 H 3.356432 5.095781 4.951347 9.788115 6.059591 45 H 2.579355 3.930751 3.508959 8.030091 4.423350 46 H 2.771836 4.805896 4.202499 8.590654 5.102973 47 H 2.697437 4.501073 4.416716 9.468479 5.611684 48 H 3.440356 5.716492 5.412537 10.249808 6.538552 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426689 1.399138 0.000000 25 C 2.414383 2.789151 2.407577 1.386123 0.000000 26 C 8.006021 9.042632 8.998349 7.905061 6.702845 27 C 8.679157 9.581477 9.338075 8.132289 7.057066 28 C 10.062356 10.964786 10.698611 9.472684 8.421867 29 C 10.818487 11.820602 11.681303 10.510844 9.378531 30 C 10.293877 11.396530 11.419816 10.343460 9.121532 31 C 8.937372 10.064454 10.147909 9.122181 7.867855 32 H 7.956453 8.390045 8.114295 7.365452 6.877205 33 H 9.046836 10.005150 10.067419 9.182605 8.135185 34 H 5.091948 5.978586 5.818537 4.709445 3.527082 35 H 6.793384 8.061483 8.385753 7.534717 6.162461 36 H 2.942609 4.261953 5.272382 5.281478 4.281286 37 H 1.084400 2.133406 3.385694 3.873386 3.401966 38 H 2.146857 1.083863 2.157565 3.408461 3.872988 39 H 3.873195 3.408571 2.157005 1.083981 2.147642 40 H 3.395673 3.872703 3.390759 2.142452 1.083568 41 H 8.239368 9.026761 8.651422 7.392893 6.419506 42 H 11.896492 12.887465 12.720164 11.530061 10.419671 43 H 11.021438 12.176261 12.282907 11.252893 9.998227 44 H 6.996929 8.149281 8.469639 7.717699 6.493523 45 H 5.341689 6.429178 6.724758 6.024365 4.851580 46 H 6.461707 7.448859 7.319250 6.159582 4.928097 47 H 6.817003 7.974572 8.117472 7.144992 5.828626 48 H 7.844165 8.946316 8.938184 7.824799 6.542706 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405795 1.385311 0.000000 29 C 2.825201 2.428897 1.384951 0.000000 30 C 2.443015 2.785969 2.380744 1.390396 0.000000 31 C 1.394882 2.378964 2.720511 2.394062 1.384308 32 H 5.560194 5.493313 6.271000 7.038474 7.091829 33 H 3.049562 3.542942 3.917765 3.899555 3.446065 34 H 3.196784 3.609138 4.993484 5.876984 5.634952 35 H 2.758424 4.040121 4.998658 5.055699 4.099473 36 H 7.296786 8.316167 9.604987 10.031187 9.209379 37 H 8.304655 9.118498 10.487313 11.129061 10.480124 38 H 10.013955 10.597612 11.981800 12.807484 12.337690 39 H 8.132149 8.174948 9.462301 10.593268 10.567503 40 H 5.898416 6.137845 7.480917 8.486485 8.320507 41 H 2.146028 1.081634 2.146000 3.402900 3.867497 42 H 3.908180 3.404865 2.147681 1.083162 2.162234 43 H 3.410119 3.868864 3.377282 2.162213 1.083387 44 H 2.752543 3.992751 4.928291 4.987532 4.058878 45 H 3.461355 4.469168 5.690087 6.121629 5.430938 46 H 3.332375 3.678394 4.770654 5.476117 5.248297 47 H 4.010196 4.743003 5.666745 5.989971 5.425555 48 H 2.668761 3.205875 3.956678 4.270942 3.875636 31 32 33 34 35 31 C 0.000000 32 H 6.400391 0.000000 33 H 2.984034 4.162696 0.000000 34 H 4.434796 5.024609 4.939232 0.000000 35 H 2.823835 7.125651 4.718260 3.491059 0.000000 36 H 7.845905 8.834818 8.538024 5.235758 5.212357 37 H 9.101463 8.414217 9.218551 5.622420 6.806263 38 H 10.990979 9.136502 10.836922 6.999305 8.928258 39 H 9.422685 7.413348 9.462714 4.996049 8.072222 40 H 7.124838 6.524303 7.562897 2.752521 5.623865 41 H 3.367018 5.155079 4.125753 3.169525 4.522614 42 H 3.386796 7.796986 4.661561 6.930395 6.062990 43 H 2.135598 7.884415 3.962128 6.556525 4.572172 44 H 2.821541 5.160975 2.696452 3.633612 2.562782 45 H 4.113805 4.605195 3.796813 2.539772 3.070237 46 H 4.258943 7.389601 6.179869 2.648058 3.061398 47 H 4.432716 8.586339 6.758272 3.889272 2.512525 48 H 3.076782 7.833454 5.640707 3.743058 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336572 0.000000 38 H 4.726885 2.457401 0.000000 39 H 6.291845 4.957326 4.303442 0.000000 40 H 4.747471 4.298083 4.956548 2.472128 0.000000 41 H 8.219345 8.790217 10.065208 7.333061 5.455579 42 H 11.095113 12.212132 13.878851 11.571720 9.507924 43 H 9.719363 11.123984 13.085653 11.529333 9.238728 44 H 5.985879 7.000292 8.945485 8.242389 6.075946 45 H 4.836274 5.447339 7.241193 6.598933 4.561253 46 H 5.816761 6.899191 8.475805 6.380838 4.040748 47 H 5.393044 7.007419 8.908401 7.556011 5.157819 48 H 6.714309 8.125858 9.936818 8.085850 5.700284 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475559 5.984479 4.538681 0.000000 45 H 4.538535 7.176795 6.087473 1.771965 0.000000 46 H 3.518003 6.435999 6.082735 4.762080 4.411240 47 H 4.911870 6.909431 6.005990 4.907005 4.852951 48 H 3.563883 5.172182 4.573835 4.424155 4.756204 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774627 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319166 0.0729733 0.0655464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4759209963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4334649584 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000031 0.000019 -0.000015 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3670 3509. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2708 2643. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.94D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001400 0.000001600 0.000000923 2 9 0.000000351 0.000002182 0.000001910 3 9 -0.000001656 -0.000000587 -0.000000841 4 8 -0.000000005 -0.000000041 -0.000002229 5 7 0.000002185 -0.000000039 -0.000000475 6 7 0.000002765 -0.000002086 0.000000288 7 7 0.000001406 -0.000002309 -0.000001145 8 7 -0.000000724 0.000000945 -0.000001955 9 7 -0.000001010 -0.000003585 -0.000002046 10 6 0.000001032 -0.000001431 -0.000000223 11 6 0.000000606 0.000001096 -0.000000590 12 6 0.000000354 0.000001044 -0.000000192 13 6 -0.000000805 0.000000712 0.000001023 14 6 0.000000737 0.000001513 0.000000657 15 6 -0.000002589 0.000001358 0.000000362 16 6 -0.000001198 0.000001202 -0.000000009 17 6 -0.000001080 0.000001280 0.000001034 18 6 0.000000065 0.000000396 0.000001450 19 6 0.000002076 -0.000002306 -0.000001494 20 6 -0.000000060 -0.000000658 0.000000138 21 6 0.000000153 -0.000000644 0.000000393 22 6 -0.000000094 -0.000000089 -0.000000759 23 6 -0.000000834 -0.000001594 -0.000000211 24 6 -0.000001615 -0.000001660 -0.000002738 25 6 0.000000696 -0.000001057 -0.000000404 26 6 -0.000000632 -0.000000116 0.000000230 27 6 -0.000000952 0.000000041 -0.000000498 28 6 -0.000001363 0.000000378 0.000000624 29 6 -0.000001161 0.000001157 0.000000512 30 6 0.000000657 0.000001097 0.000000132 31 6 0.000000594 0.000000456 0.000000806 32 1 0.000002339 -0.000002474 -0.000000893 33 1 0.000002855 -0.000000560 0.000000955 34 1 -0.000000135 -0.000000998 0.000000566 35 1 -0.000000092 0.000001981 0.000001477 36 1 0.000000358 0.000001399 0.000001134 37 1 0.000001292 0.000000122 0.000000232 38 1 0.000000945 -0.000001442 -0.000000548 39 1 -0.000000888 -0.000002131 -0.000001561 40 1 -0.000000920 -0.000001025 -0.000000974 41 1 -0.000000921 -0.000000530 -0.000000265 42 1 -0.000001083 0.000000671 0.000000562 43 1 -0.000000243 0.000001906 0.000001189 44 1 0.000001743 0.000001005 0.000001233 45 1 0.000001059 0.000000073 0.000000650 46 1 -0.000001848 0.000000896 0.000000237 47 1 -0.000002002 0.000001617 0.000000594 48 1 -0.000001758 0.000001235 0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003585 RMS 0.000001243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001475 RMS 0.000000407 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 DE= -3.89D-10 DEPred=-5.68D-10 R= 6.84D-01 Trust test= 6.84D-01 RLast= 2.30D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00237 0.00350 0.00535 0.00620 Eigenvalues --- 0.00778 0.00896 0.00927 0.01170 0.01326 Eigenvalues --- 0.01452 0.01709 0.01761 0.01813 0.01899 Eigenvalues --- 0.01948 0.01984 0.02060 0.02122 0.02152 Eigenvalues --- 0.02173 0.02215 0.02233 0.02249 0.02304 Eigenvalues --- 0.02327 0.02348 0.02425 0.02470 0.02662 Eigenvalues --- 0.02675 0.03012 0.03719 0.04001 0.04403 Eigenvalues --- 0.04654 0.04933 0.05301 0.05327 0.05571 Eigenvalues --- 0.05757 0.05839 0.06186 0.06837 0.07417 Eigenvalues --- 0.08140 0.08410 0.08559 0.09114 0.10770 Eigenvalues --- 0.11731 0.12663 0.13923 0.14323 0.14425 Eigenvalues --- 0.14697 0.15025 0.15463 0.15556 0.15707 Eigenvalues --- 0.15886 0.15924 0.16048 0.16295 0.16592 Eigenvalues --- 0.17371 0.17453 0.18747 0.19436 0.19837 Eigenvalues --- 0.20404 0.21453 0.21868 0.21924 0.22268 Eigenvalues --- 0.22591 0.22854 0.22958 0.23461 0.23882 Eigenvalues --- 0.24795 0.25118 0.25631 0.26749 0.27233 Eigenvalues --- 0.27425 0.28580 0.29474 0.30107 0.30730 Eigenvalues --- 0.31669 0.32399 0.32804 0.33530 0.33880 Eigenvalues --- 0.34354 0.34450 0.34595 0.34881 0.35104 Eigenvalues --- 0.35210 0.35341 0.35405 0.35511 0.35545 Eigenvalues --- 0.35626 0.35712 0.35869 0.36332 0.36587 Eigenvalues --- 0.36680 0.37254 0.38754 0.39898 0.40810 Eigenvalues --- 0.41182 0.42503 0.43162 0.43813 0.44493 Eigenvalues --- 0.45352 0.45758 0.46579 0.46667 0.48116 Eigenvalues --- 0.48130 0.48323 0.48729 0.49306 0.49868 Eigenvalues --- 0.51502 0.52568 0.54287 0.55452 0.59642 Eigenvalues --- 0.62217 0.66846 1.25948 Eigenvalue 1 is 2.71D-07 Eigenvector: D76 D66 D74 D64 D68 1 0.22395 -0.21580 0.20422 -0.20400 -0.18923 D65 D63 D57 D58 D67 1 -0.18343 -0.17163 0.16323 0.15736 -0.15686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 130 129 128 127 126 RFO step: Lambda=-8.54438735D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06234 0.02647 0.00720 0.43045 0.47354 Iteration 1 RMS(Cart)= 0.00001905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84107 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 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Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.358383D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992893 7.927654 6.677173 2 9 0 -2.007180 10.812286 2.835666 3 9 0 2.411856 9.469671 -0.000259 4 8 0 1.072984 8.393460 4.471033 5 7 0 1.117288 11.169571 5.084512 6 7 0 2.151587 10.906424 5.915078 7 7 0 2.699966 12.550475 4.462596 8 7 0 -0.511360 7.358188 6.486198 9 7 0 3.789775 4.281981 11.978679 10 6 0 3.071506 11.759048 5.503595 11 6 0 1.464406 12.145034 4.227292 12 6 0 -0.104905 10.396119 5.145248 13 6 0 -0.064506 9.169018 4.193343 14 6 0 -1.365189 8.319389 4.372098 15 6 0 -1.373694 7.104174 3.433488 16 6 0 -1.499351 7.859270 5.800302 17 6 0 -2.209250 7.235667 8.040495 18 6 0 -0.890927 7.007127 7.765304 19 6 0 2.997861 4.744341 11.268497 20 6 0 0.109709 6.429036 8.681392 21 6 0 -0.108383 6.398520 10.064212 22 6 0 0.832833 5.843694 10.916368 23 6 0 2.017534 5.316268 10.389658 24 6 0 2.251317 5.349028 9.010577 25 6 0 1.300640 5.902679 8.167359 26 6 0 0.062360 9.652420 2.751273 27 6 0 1.187881 9.325569 1.997018 28 6 0 1.313108 9.799833 0.701458 29 6 0 0.352735 10.600400 0.105754 30 6 0 -0.775801 10.932643 0.846847 31 6 0 -0.899415 10.457759 2.141264 32 1 0 4.042485 11.816338 5.974890 33 1 0 0.795157 12.524377 3.468585 34 1 0 0.904885 7.946727 5.320355 35 1 0 -2.219818 8.956946 4.135780 36 1 0 -2.757761 7.022047 8.945715 37 1 0 -1.011568 6.825646 10.485809 38 1 0 0.658246 5.825537 11.985922 39 1 0 3.170055 4.940556 8.605503 40 1 0 1.475475 5.924365 7.098208 41 1 0 1.961240 8.705596 2.430009 42 1 0 0.485212 10.953974 -0.909467 43 1 0 -1.559168 11.555898 0.432581 44 1 0 -0.946183 11.045193 4.900583 45 1 0 -0.210391 10.061399 6.177539 46 1 0 -0.494467 6.482334 3.614611 47 1 0 -2.270256 6.502750 3.599906 48 1 0 -1.364996 7.426577 2.389913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904070 0.000000 3 F 8.727956 5.419683 0.000000 4 O 4.649234 4.244119 4.789912 0.000000 5 N 5.471762 3.866168 5.515475 2.843434 0.000000 6 N 5.993291 5.175614 6.092883 3.092514 1.352354 7 N 7.660514 5.274981 5.430602 4.464070 2.190558 8 N 2.553188 5.243535 7.421434 2.764566 4.375370 9 N 9.348876 12.642953 13.126528 8.980532 10.104980 10 C 7.268686 5.814400 5.997399 4.048143 2.083766 11 C 6.607248 3.970484 5.091897 3.779806 1.344189 12 C 4.096411 3.020930 5.802468 2.419221 1.447644 13 C 4.035572 2.884024 4.879453 1.404452 2.488580 14 C 2.848902 2.997884 5.891241 2.441303 3.846266 15 C 3.717716 3.809040 5.631748 2.953809 5.045624 16 C 1.733276 4.215123 7.178958 2.944354 4.279866 17 C 1.718019 6.318487 9.539346 4.985439 5.939638 18 C 2.539618 6.326656 8.790703 4.078123 5.342800 19 C 8.191634 11.531827 12.233438 7.951524 9.113825 20 C 3.986087 7.607010 9.482426 4.744890 6.035349 21 C 4.704326 8.679783 10.820219 6.054673 7.004471 22 C 6.078639 9.902036 11.610933 6.935512 7.902938 23 C 6.760641 10.171889 11.196277 6.737315 7.950860 24 C 6.292521 9.279628 9.909624 5.591466 7.111873 25 C 4.975500 7.966985 8.981549 4.463030 6.105548 26 C 5.265176 2.373901 3.622769 2.358795 2.976344 27 C 6.429377 3.622439 2.346912 2.646276 3.596936 28 C 7.599727 4.074826 1.344865 4.030538 4.596269 29 C 7.843490 3.614763 2.351546 4.944189 5.069174 30 C 6.923739 2.342260 3.608190 4.795850 4.647335 31 C 5.599871 1.354631 4.065336 3.685039 3.638196 32 H 8.069177 6.889216 6.623308 4.774476 3.125358 33 H 6.765664 3.344388 4.896716 4.259879 2.133187 34 H 4.127226 4.781760 5.735787 0.974256 3.238436 35 H 2.848818 2.275477 6.230739 3.357448 4.114861 36 H 2.453914 7.229245 10.618204 6.047988 6.864900 37 H 4.432356 8.683848 11.343206 6.555984 7.250912 38 H 6.777354 10.756363 12.650036 7.952345 8.740646 39 H 7.114994 9.724813 9.754327 5.780493 7.443914 40 H 4.914952 7.361380 7.989633 3.627737 5.629872 41 H 6.571684 4.511215 2.587096 2.247712 3.718846 42 H 8.877664 4.500901 2.596492 5.987611 6.031068 43 H 7.363060 2.555092 4.506520 5.765270 5.380811 44 H 4.130901 2.333204 6.146295 3.360541 2.075383 45 H 3.541866 3.867867 6.737322 2.709471 2.045846 46 H 4.208368 4.652261 5.517081 2.615867 5.169967 47 H 3.467294 4.384675 6.609537 3.938388 5.954723 48 H 4.613212 3.474783 4.914444 3.348084 5.237614 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472969 6.431752 0.000000 9 N 9.128755 11.227074 7.624314 0.000000 10 C 1.320052 1.359440 5.759341 9.917114 0.000000 11 C 2.203405 1.321499 5.649797 11.283570 2.088230 12 C 2.438197 3.602022 3.345501 9.962278 3.474992 13 C 3.300609 4.375964 2.955668 9.967451 4.273124 14 C 4.630470 5.868199 2.474339 10.036653 5.726761 15 C 5.748304 6.878660 3.182323 10.375282 6.761139 16 C 4.756855 6.436702 1.302944 8.885054 6.015732 17 C 6.083482 8.071490 2.305142 7.760274 7.401569 18 C 5.280600 7.384518 1.379647 6.862064 6.587636 19 C 8.206494 10.360732 6.482068 1.159855 9.079958 20 C 5.645242 7.872718 2.463316 5.387470 6.876021 21 C 6.530235 8.781314 3.726330 4.831207 7.723093 22 C 7.237627 9.493064 4.871032 3.508697 8.324733 23 C 7.161682 9.377075 5.079541 2.595299 8.154378 24 C 6.362131 8.529142 4.247540 3.509284 7.352550 25 C 5.552868 7.737996 2.868475 4.832041 6.672980 26 C 3.993377 4.276017 4.420670 11.308416 4.590002 27 C 4.333478 4.331916 5.187557 11.482212 4.665399 28 C 5.395315 4.861642 6.538618 12.796729 5.476404 29 C 6.089151 5.319244 7.208930 13.881715 6.153931 30 C 5.852970 5.269913 6.681987 13.747490 6.096722 31 C 4.873560 4.766926 5.351297 12.526112 5.363472 32 H 2.099290 2.151360 6.393282 9.637213 1.080835 33 H 3.231563 2.148729 6.123927 12.219923 3.147818 34 H 3.266156 5.015234 1.926478 8.129344 4.388806 35 H 5.106422 6.101192 3.316523 10.930763 6.141726 36 H 6.955203 8.969318 3.347914 7.718618 8.262428 37 H 6.895642 9.101002 4.065795 5.634872 8.113716 38 H 8.056093 10.295332 5.827861 3.491288 9.113229 39 H 6.623235 8.677300 4.887659 3.492290 7.491554 40 H 5.165059 7.235410 2.525454 5.645565 6.255687 41 H 4.126208 4.411375 4.937807 10.681246 4.472493 42 H 7.025203 6.026027 8.283640 14.884217 6.961639 43 H 6.652015 5.947304 7.440764 14.657198 6.870196 44 H 3.262612 3.968893 4.036986 10.875191 4.124928 45 H 2.522279 4.196035 2.737372 9.113519 3.755937 46 H 5.645027 6.909835 3.002236 9.651628 6.642901 47 H 6.656205 7.875425 3.486570 10.576371 7.732213 48 H 6.074741 6.861069 4.184845 11.331575 6.938866 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345952 1.553554 0.000000 14 C 4.760581 2.549291 1.563841 0.000000 15 C 5.839110 3.921332 2.560260 1.535516 0.000000 16 C 5.442976 2.968026 2.521217 1.506478 2.487522 17 C 7.220676 4.774849 4.810234 3.917146 4.684010 18 C 6.668074 4.355202 4.256248 3.668897 4.359714 19 C 10.329584 8.891789 8.888963 8.909405 9.277212 20 C 7.372031 5.318657 5.261220 4.931407 5.495161 21 C 8.340607 6.338534 6.491894 6.137545 6.787154 22 C 9.211379 7.410111 7.553943 7.334019 7.902598 23 C 9.214812 7.603517 7.587681 7.528120 7.942628 24 C 8.347739 6.779799 6.569711 6.589207 6.879329 25 C 7.383627 5.594614 5.322161 5.229831 5.568230 26 C 3.218306 2.512406 1.526217 2.538098 3.003535 27 C 3.605548 3.567734 2.533145 3.629265 3.682351 28 C 4.237259 4.702508 3.806443 4.778973 4.685026 29 C 4.539689 5.064352 4.351014 5.133806 5.126204 30 C 4.232709 4.383402 3.849071 4.427626 4.658902 31 C 3.575759 3.107888 2.562997 3.125091 3.625096 32 H 3.131874 4.461633 5.200922 6.636304 7.615656 33 H 1.080477 2.854959 3.538746 4.813039 5.838128 34 H 4.374201 2.655157 1.924545 2.488233 3.076050 35 H 4.872965 2.750110 2.166485 1.092115 2.154507 36 H 8.144643 5.732849 5.869254 4.953819 5.683927 37 H 8.578774 6.487827 6.781109 6.303473 7.067102 38 H 10.039038 8.262411 8.510319 8.263408 8.883007 39 H 8.601307 7.243058 6.914437 7.064465 7.216414 40 H 6.851205 5.129155 4.619259 4.608383 4.789560 41 H 3.912392 3.807801 2.725391 3.871175 3.833186 42 H 5.363183 6.108929 5.433868 6.185462 6.094075 43 H 4.887629 5.066479 4.698355 5.102197 5.371936 44 H 2.733845 1.090371 2.190336 2.808000 4.226909 45 H 3.309070 1.090316 2.180518 2.761842 4.198603 46 H 6.023183 4.220464 2.781739 2.169497 1.092031 47 H 6.795343 4.715416 3.510910 2.171545 1.092350 48 H 5.800458 4.242391 2.824842 2.173976 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734911 6.613676 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716938 3.034780 2.503549 3.719592 1.400245 22 C 5.972919 4.411633 3.775464 2.453552 2.420878 23 C 6.316449 5.202727 4.266777 1.435444 2.792172 24 C 5.538473 4.939344 3.764797 2.453809 2.421005 25 C 4.155858 3.756631 2.486849 3.720130 1.399857 26 C 3.866640 6.243138 5.748638 10.259119 6.749723 27 C 4.882235 7.240981 6.555130 10.498762 7.364320 28 C 6.137908 8.534835 7.909165 11.834640 8.745844 29 C 6.585734 8.991402 8.551433 12.880099 9.539439 30 C 5.874169 8.214072 7.955374 12.694345 9.080017 31 C 4.527762 6.848246 6.598239 11.451563 7.747401 32 H 6.811814 8.020815 7.118472 8.895316 7.198257 33 H 5.697797 7.609157 7.193380 11.234745 8.049619 34 H 2.453232 4.195546 3.175778 7.072214 3.772567 35 H 2.120047 4.267284 4.329110 9.790090 5.699089 36 H 3.489722 1.079778 2.208769 6.611387 2.940053 37 H 4.822892 2.753565 2.729219 4.584752 2.161129 38 H 6.859533 5.077145 4.648625 2.675347 3.403678 39 H 6.179919 5.875686 4.633382 2.675760 3.403976 40 H 3.778625 4.023011 2.686494 4.593629 2.150926 41 H 4.904165 7.143615 6.283711 9.740893 6.905844 42 H 7.650927 10.059212 9.629278 13.898768 10.611345 43 H 6.517751 8.773105 8.654865 13.586056 9.854580 44 H 3.356426 5.095771 4.951329 9.788082 6.059565 45 H 2.579359 3.930751 3.508946 8.030058 4.423325 46 H 2.771821 4.805875 4.202480 8.590631 5.102954 47 H 2.697440 4.501079 4.416727 9.468492 5.611699 48 H 3.440353 5.716493 5.412533 10.249789 6.538544 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789153 2.407578 1.386122 0.000000 26 C 8.006004 9.042610 8.998325 7.905037 6.702826 27 C 8.679143 9.581457 9.338053 8.132268 7.057053 28 C 10.062342 10.964765 10.698588 9.472664 8.421854 29 C 10.818470 11.820580 11.681279 10.510823 9.378517 30 C 10.293859 11.396506 11.419791 10.343437 9.121515 31 C 8.937352 10.064429 10.147883 9.122155 7.867834 32 H 7.956444 8.390026 8.114278 7.365444 6.877208 33 H 9.046811 10.005119 10.067387 9.182576 8.135162 34 H 5.091938 5.978570 5.818517 4.709422 3.527064 35 H 6.793380 8.061476 8.385743 7.534704 6.162451 36 H 2.942622 4.261966 5.272390 5.281482 4.281289 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872990 39 H 3.873196 3.408572 2.157006 1.083981 2.147642 40 H 3.395675 3.872704 3.390760 2.142452 1.083569 41 H 8.239356 9.026742 8.651400 7.392873 6.419495 42 H 11.896476 12.887442 12.720140 11.530039 10.419657 43 H 11.021418 12.176237 12.282881 11.252869 9.998209 44 H 6.996895 8.149243 8.469602 7.717665 6.493496 45 H 5.341658 6.429141 6.724721 6.024330 4.851551 46 H 6.461690 7.448842 7.319230 6.159559 4.928075 47 H 6.817023 7.974592 8.117488 7.145002 5.828636 48 H 7.844160 8.946307 8.938167 7.824776 6.542687 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825200 2.428897 1.384950 0.000000 30 C 2.443015 2.785970 2.380743 1.390394 0.000000 31 C 1.394881 2.378963 2.720508 2.394060 1.384309 32 H 5.560184 5.493284 6.270955 7.038432 7.091800 33 H 3.049535 3.542896 3.917704 3.899494 3.446017 34 H 3.196783 3.609136 4.993481 5.876982 5.634951 35 H 2.758420 4.040123 4.998659 5.055697 4.099469 36 H 7.296784 8.316171 9.604990 10.031186 9.209375 37 H 8.304638 9.118484 10.487298 11.129044 10.480105 38 H 10.013933 10.597591 11.981778 12.807461 12.337667 39 H 8.132124 8.174926 9.462280 10.593246 10.567480 40 H 5.898401 6.137836 7.480910 8.486475 8.320493 41 H 2.146027 1.081634 2.146000 3.402901 3.867498 42 H 3.908179 3.404864 2.147680 1.083161 2.162232 43 H 3.410120 3.868864 3.377281 2.162212 1.083387 44 H 2.752546 3.992746 4.928282 4.987525 4.058876 45 H 3.461352 4.469157 5.690072 6.121617 5.430933 46 H 3.332395 3.678435 4.770701 5.476157 5.248325 47 H 4.010199 4.743023 5.666768 5.989985 5.425559 48 H 2.668764 3.205887 3.956698 4.270964 3.875655 31 32 33 34 35 31 C 0.000000 32 H 6.400375 0.000000 33 H 2.984001 4.162695 0.000000 34 H 4.434794 5.024624 4.939228 0.000000 35 H 2.823827 7.125650 4.718239 3.491064 0.000000 36 H 7.845899 8.834839 8.538021 5.235766 5.212360 37 H 9.101442 8.414205 9.218525 5.622413 6.806260 38 H 10.990955 9.136480 10.836892 6.999290 8.928254 39 H 9.422659 7.413342 9.462685 4.996024 8.072208 40 H 7.124820 6.524318 7.562880 2.752504 5.623853 41 H 3.367016 5.155045 4.125710 3.169522 4.522619 42 H 3.386795 7.796937 4.661498 6.930392 6.062988 43 H 2.135599 7.884386 3.962085 6.556524 4.572165 44 H 2.821543 5.160970 2.696454 3.633615 2.562781 45 H 4.113802 4.605197 3.796817 2.539772 3.070243 46 H 4.258960 7.389618 6.179865 2.648055 3.061398 47 H 4.432713 8.586354 6.758254 3.889284 2.512525 48 H 3.076794 7.833448 5.640687 3.743047 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336590 0.000000 38 H 4.726902 2.457404 0.000000 39 H 6.291848 4.957326 4.303442 0.000000 40 H 4.747470 4.298084 4.956549 2.472128 0.000000 41 H 8.219351 8.790205 10.065188 7.333040 5.455575 42 H 11.095113 12.212114 13.878828 11.571699 9.507914 43 H 9.719357 11.123963 13.085628 11.529309 9.238713 44 H 5.985868 7.000257 8.945448 8.242357 6.075925 45 H 4.836275 5.447308 7.241158 6.598898 4.561230 46 H 5.816739 6.899175 8.475788 6.380815 4.040724 47 H 5.393051 7.007439 8.908423 7.556019 5.157824 48 H 6.714312 8.125857 9.936812 8.085823 5.700260 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950476 2.518510 0.000000 44 H 4.475552 5.984470 4.538680 0.000000 45 H 4.538520 7.176782 6.087469 1.771964 0.000000 46 H 3.518050 6.436040 6.082759 4.762085 4.411236 47 H 4.911899 6.909446 6.005990 4.907007 4.852959 48 H 3.563894 5.172205 4.573855 4.424166 4.756207 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774627 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319168 0.0729736 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4783084619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4358523158 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000022 0.000004 -0.000010 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2953 902. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3665 3477. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001720 0.000001242 2 9 0.000000615 0.000001757 0.000001117 3 9 -0.000001476 -0.000000542 -0.000000697 4 8 -0.000000542 -0.000000346 -0.000000037 5 7 0.000001176 -0.000000747 0.000000454 6 7 0.000001709 -0.000001408 -0.000000388 7 7 0.000002209 -0.000001382 -0.000000170 8 7 -0.000000668 0.000000368 0.000000137 9 7 -0.000000050 -0.000002822 -0.000001927 10 6 0.000001696 -0.000001449 -0.000001283 11 6 0.000002492 -0.000000564 0.000000383 12 6 0.000001486 0.000000382 0.000000475 13 6 -0.000000513 0.000000186 0.000000343 14 6 -0.000000112 0.000001627 0.000000750 15 6 -0.000001718 0.000001341 0.000000539 16 6 -0.000000218 0.000001273 0.000000486 17 6 0.000000550 0.000001323 0.000000825 18 6 -0.000000209 0.000000242 0.000000809 19 6 -0.000000456 -0.000002560 -0.000002079 20 6 -0.000000068 -0.000000068 -0.000000399 21 6 0.000000541 -0.000000620 -0.000000204 22 6 0.000000322 -0.000001089 -0.000000877 23 6 0.000000446 -0.000002051 -0.000001092 24 6 -0.000000847 -0.000001794 -0.000000749 25 6 -0.000000488 -0.000000793 -0.000000558 26 6 -0.000000478 0.000000687 0.000000272 27 6 -0.000000766 -0.000000382 -0.000000152 28 6 -0.000001026 0.000000015 -0.000000396 29 6 -0.000000745 0.000000866 0.000000114 30 6 -0.000000424 0.000001258 0.000001323 31 6 -0.000000442 0.000001580 0.000000568 32 1 0.000002172 -0.000002363 -0.000000969 33 1 0.000001673 0.000000154 0.000000267 34 1 -0.000000251 -0.000000224 -0.000000678 35 1 -0.000000395 0.000001878 0.000001021 36 1 0.000000505 0.000001490 0.000000774 37 1 0.000000972 0.000000130 0.000000385 38 1 0.000000842 -0.000001127 -0.000000426 39 1 -0.000000992 -0.000002247 -0.000001620 40 1 -0.000000934 -0.000000929 -0.000000807 41 1 -0.000001036 -0.000000630 -0.000000547 42 1 -0.000000984 0.000000718 0.000000216 43 1 -0.000000105 0.000001832 0.000001267 44 1 0.000001119 0.000000913 0.000000782 45 1 0.000001279 0.000000282 0.000000490 46 1 -0.000002027 0.000000810 -0.000000069 47 1 -0.000001997 0.000001855 0.000000731 48 1 -0.000001879 0.000001450 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002822 RMS 0.000001096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000588 RMS 0.000000150 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 DE= -1.96D-11 DEPred=-1.36D-10 R= 1.44D-01 Trust test= 1.44D-01 RLast= 9.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00021 0.00202 0.00246 0.00337 Eigenvalues --- 0.00635 0.00834 0.00914 0.01042 0.01086 Eigenvalues --- 0.01356 0.01402 0.01684 0.01704 0.01765 Eigenvalues --- 0.01813 0.01958 0.02018 0.02070 0.02147 Eigenvalues --- 0.02157 0.02188 0.02217 0.02228 0.02235 Eigenvalues --- 0.02263 0.02314 0.02408 0.02438 0.02669 Eigenvalues --- 0.02731 0.03055 0.03152 0.04008 0.04207 Eigenvalues --- 0.04414 0.04523 0.05094 0.05231 0.05444 Eigenvalues --- 0.05514 0.05656 0.06113 0.06485 0.06614 Eigenvalues --- 0.07204 0.07899 0.08353 0.08987 0.10382 Eigenvalues --- 0.10896 0.11687 0.13079 0.14014 0.14116 Eigenvalues --- 0.14563 0.14688 0.15284 0.15500 0.15563 Eigenvalues --- 0.15671 0.15868 0.15892 0.16060 0.16089 Eigenvalues --- 0.17068 0.17150 0.17823 0.18979 0.20095 Eigenvalues --- 0.20782 0.21570 0.21920 0.22183 0.22273 Eigenvalues --- 0.22433 0.22708 0.23085 0.23453 0.23827 Eigenvalues --- 0.24515 0.24784 0.25251 0.25961 0.26281 Eigenvalues --- 0.27624 0.28158 0.28938 0.29615 0.30064 Eigenvalues --- 0.31119 0.31572 0.32180 0.33214 0.33677 Eigenvalues --- 0.34323 0.34371 0.34610 0.34656 0.35062 Eigenvalues --- 0.35269 0.35340 0.35447 0.35497 0.35565 Eigenvalues --- 0.35578 0.35870 0.35982 0.36340 0.36744 Eigenvalues --- 0.36815 0.37997 0.38781 0.39823 0.40382 Eigenvalues --- 0.41280 0.41690 0.42709 0.43381 0.44359 Eigenvalues --- 0.45745 0.45913 0.46808 0.47660 0.47854 Eigenvalues --- 0.48552 0.49299 0.49737 0.50264 0.51132 Eigenvalues --- 0.51704 0.53603 0.55234 0.57785 0.59737 Eigenvalues --- 0.62944 0.65716 1.24722 Eigenvalue 1 is 1.29D-12 Eigenvector: D19 D18 D17 D16 D15 1 0.30307 0.30197 0.26026 0.24892 0.24783 D30 D31 D14 D32 D36 1 0.22142 0.21624 0.20612 0.19661 0.17429 En-DIIS/RFO-DIIS IScMMF= 0 using points: 131 130 129 128 127 RFO step: Lambda=-1.45782318D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.23167 -0.03067 0.01858 0.01017 1.23359 Iteration 1 RMS(Cart)= 0.00008088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00001 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 -0.00001 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 -0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 -0.00001 0.00000 1.56331 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 -0.00001 -0.00001 2.11293 A5 2.25557 0.00000 0.00000 0.00001 0.00001 2.25558 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95448 A16 1.90068 0.00000 0.00000 0.00002 0.00002 1.90070 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86024 A18 1.93132 0.00000 0.00000 0.00001 0.00001 1.93133 A19 1.91787 0.00000 0.00000 -0.00001 -0.00001 1.91787 A20 1.89710 0.00000 0.00000 -0.00001 -0.00001 1.89710 A21 1.91356 0.00000 0.00000 -0.00001 -0.00001 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0.00000 0.00000 -3.11601 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 0.00001 0.00001 0.00605 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14158 0.00000 0.00000 -0.00002 -0.00001 3.14157 D94 0.00315 0.00000 0.00000 -0.00001 -0.00001 0.00314 D95 -0.00403 0.00000 0.00000 -0.00001 -0.00001 -0.00404 D96 3.14073 0.00000 0.00000 -0.00001 -0.00001 3.14072 D97 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 D98 -3.13508 0.00000 0.00000 0.00001 0.00001 -3.13507 D99 3.13841 0.00000 0.00000 0.00002 0.00001 3.13843 D100 0.00334 0.00000 0.00000 0.00001 0.00001 0.00335 D101 -3.10964 0.00000 0.00000 0.00001 0.00001 -3.10963 D102 0.02718 0.00000 0.00000 0.00001 0.00001 0.02719 D103 0.00175 0.00000 0.00000 -0.00001 -0.00001 0.00174 D104 3.13857 0.00000 0.00000 0.00000 -0.00001 3.13857 D105 -0.02217 0.00000 0.00000 0.00000 0.00000 -0.02216 D106 3.10870 0.00000 0.00000 0.00000 0.00000 3.10870 D107 -3.13280 0.00000 0.00000 0.00002 0.00002 -3.13278 D108 -0.00193 0.00000 0.00000 0.00001 0.00002 -0.00192 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 -0.00001 -0.00043 D111 0.00240 0.00000 0.00000 -0.00001 -0.00001 0.00239 D112 -3.13721 0.00000 0.00000 -0.00001 -0.00001 -3.13722 D113 -3.14043 0.00000 0.00000 0.00001 0.00001 -3.14042 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00001 0.00002 -0.00082 D116 3.14021 0.00000 0.00000 0.00000 0.00001 3.14021 D117 0.00068 0.00000 0.00000 -0.00001 -0.00001 0.00068 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 -0.00001 -0.00001 3.13176 D122 0.00072 0.00000 0.00000 -0.00001 -0.00001 0.00071 D123 -0.00873 0.00000 0.00000 -0.00001 -0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000384 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-4.991589D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927577 6.677141 2 9 0 -2.007190 10.812324 2.835695 3 9 0 2.411787 9.469721 -0.000322 4 8 0 1.072976 8.393455 4.470993 5 7 0 1.117327 11.169510 5.084511 6 7 0 2.151571 10.906366 5.915145 7 7 0 2.700081 12.550337 4.462617 8 7 0 -0.511340 7.358213 6.486195 9 7 0 3.789730 4.282019 11.978772 10 6 0 3.071539 11.758941 5.503670 11 6 0 1.464520 12.144926 4.227268 12 6 0 -0.104893 10.396103 5.145231 13 6 0 -0.064518 9.169012 4.193317 14 6 0 -1.365197 8.319387 4.372086 15 6 0 -1.373715 7.104177 3.433466 16 6 0 -1.499344 7.859253 5.800288 17 6 0 -2.209242 7.235622 8.040470 18 6 0 -0.890906 7.007142 7.765300 19 6 0 2.997851 4.744381 11.268551 20 6 0 0.109733 6.429078 8.681401 21 6 0 -0.108414 6.398485 10.064211 22 6 0 0.832788 5.843653 10.916382 23 6 0 2.017540 5.316312 10.389696 24 6 0 2.251382 5.349159 9.010626 25 6 0 1.300711 5.902800 8.167393 26 6 0 0.062329 9.652428 2.751246 27 6 0 1.187839 9.325586 1.996969 28 6 0 1.313049 9.799871 0.701415 29 6 0 0.352665 10.600444 0.105736 30 6 0 -0.775854 10.932687 0.846852 31 6 0 -0.899446 10.457789 2.141265 32 1 0 4.042498 11.816217 5.975014 33 1 0 0.795327 12.524249 3.468501 34 1 0 0.904899 7.946745 5.320331 35 1 0 -2.219829 8.956943 4.135783 36 1 0 -2.757751 7.021984 8.945687 37 1 0 -1.011636 6.825548 10.485789 38 1 0 0.658156 5.825432 11.985928 39 1 0 3.170162 4.940759 8.605573 40 1 0 1.475588 5.924545 7.098252 41 1 0 1.961202 8.705601 2.429938 42 1 0 0.485129 10.954028 -0.909484 43 1 0 -1.559225 11.555953 0.432612 44 1 0 -0.946159 11.045197 4.900578 45 1 0 -0.210391 10.061371 6.177516 46 1 0 -0.494485 6.482333 3.614570 47 1 0 -2.270275 6.502754 3.599890 48 1 0 -1.365030 7.426590 2.389894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904090 0.000000 3 F 8.727967 5.419681 0.000000 4 O 4.649248 4.244120 4.789929 0.000000 5 N 5.471799 3.866182 5.515473 2.843388 0.000000 6 N 5.993283 5.175630 6.092980 3.092518 1.352353 7 N 7.660554 5.275032 5.430574 4.463990 2.190558 8 N 2.553192 5.243530 7.421458 2.764566 4.375301 9 N 9.348877 12.642983 13.126678 8.980613 10.104955 10 C 7.268689 5.814436 5.997477 4.048108 2.083764 11 C 6.607308 3.970525 5.091812 3.779714 1.344189 12 C 4.096458 3.020915 5.802464 2.419209 1.447642 13 C 4.035590 2.884022 4.879459 1.404452 2.488569 14 C 2.848898 2.997897 5.891250 2.441303 3.846255 15 C 3.717686 3.809065 5.631760 2.953810 5.045609 16 C 1.733279 4.215133 7.178972 2.944356 4.279849 17 C 1.718020 6.318489 9.539363 4.985449 5.939632 18 C 2.539623 6.326651 8.790732 4.078132 5.342746 19 C 8.191637 11.531844 12.233553 7.951584 9.113781 20 C 3.986089 7.607003 9.482472 4.744908 6.035277 21 C 4.704321 8.679791 10.820293 6.054724 7.004465 22 C 6.078636 9.902053 11.611030 6.935576 7.902938 23 C 6.760644 10.171899 11.196371 6.737363 7.950805 24 C 6.292528 9.279622 9.909690 5.591480 7.111747 25 C 4.975509 7.966972 8.981591 4.463026 6.105409 26 C 5.265189 2.373900 3.622770 2.358803 2.976354 27 C 6.429389 3.622439 2.346912 2.646290 3.596935 28 C 7.599737 4.074826 1.344864 4.030552 4.596275 29 C 7.843495 3.614760 2.351546 4.944200 5.069195 30 C 6.923746 2.342258 3.608190 4.795859 4.647361 31 C 5.599884 1.354632 4.065334 3.685044 3.638216 32 H 8.069161 6.889256 6.623435 4.774457 3.125356 33 H 6.765756 3.344434 4.896511 4.259758 2.133187 34 H 4.127246 4.781759 5.735810 0.974256 3.238357 35 H 2.848814 2.275496 6.230744 3.357446 4.114868 36 H 2.453914 7.229247 10.618221 6.047999 6.864902 37 H 4.432346 8.683861 11.343280 6.556044 7.250951 38 H 6.777349 10.756390 12.650149 7.952426 8.740685 39 H 7.115005 9.724801 9.754387 5.780489 7.443746 40 H 4.914966 7.361353 7.989649 3.627686 5.629668 41 H 6.571697 4.511215 2.587097 2.247728 3.718834 42 H 8.877668 4.500900 2.596489 5.987622 6.031093 43 H 7.363063 2.555087 4.506522 5.765275 5.380839 44 H 4.130967 2.333186 6.146280 3.360533 2.075394 45 H 3.541903 3.867840 6.737326 2.709464 2.045842 46 H 4.208345 4.652284 5.517096 2.615871 5.169941 47 H 3.467245 4.384701 6.609548 3.938388 5.954708 48 H 4.613182 3.474810 4.914455 3.348085 5.237605 6 7 8 9 10 6 N 0.000000 7 N 2.261270 0.000000 8 N 4.472873 6.431660 0.000000 9 N 9.128698 11.226977 7.624341 0.000000 10 C 1.320052 1.359442 5.759235 9.917011 0.000000 11 C 2.203406 1.321499 5.649725 11.283516 2.088229 12 C 2.438189 3.602022 3.345469 9.962299 3.474986 13 C 3.300628 4.375944 2.955662 9.967510 4.273127 14 C 4.630460 5.868188 2.474346 10.036698 5.726749 15 C 5.748305 6.878635 3.182355 10.375356 6.761128 16 C 4.756813 6.436676 1.302944 8.885076 6.015690 17 C 6.083425 8.071473 2.305140 7.760262 7.401514 18 C 5.280501 7.384437 1.379649 6.862069 6.587529 19 C 8.206413 10.360616 6.482088 1.159856 9.079831 20 C 5.645121 7.872602 2.463322 5.387476 6.875879 21 C 6.530182 8.781275 3.726342 4.831201 7.723026 22 C 7.237584 9.493022 4.871050 3.508686 8.324667 23 C 7.161584 9.376954 5.079558 2.595300 8.154241 24 C 6.361959 8.528932 4.247550 3.509301 7.352326 25 C 5.552680 7.737787 2.868480 4.832056 6.672753 26 C 3.993439 4.276027 4.420675 11.308495 4.590053 27 C 4.333560 4.331895 5.187573 11.482325 4.665458 28 C 5.395408 4.861641 6.538637 12.796852 5.476485 29 C 6.089243 5.319291 7.208941 13.881819 6.154030 30 C 5.853042 5.269978 6.681992 13.747566 6.096809 31 C 4.873612 4.766972 5.351300 12.526174 5.363533 32 H 2.099289 2.151362 6.393164 9.637072 1.080835 33 H 3.231564 2.148728 6.123870 12.219882 3.147817 34 H 3.266092 5.015119 1.926484 8.129410 4.388711 35 H 5.106419 6.101214 3.316521 10.930791 6.141733 36 H 6.955146 8.969311 3.347911 7.718583 8.262377 37 H 6.895633 9.101025 4.065806 5.634861 8.113704 38 H 8.056091 10.295340 5.827881 3.491266 9.113211 39 H 6.623021 8.677024 4.887668 3.492317 7.491271 40 H 5.164808 7.235128 2.525451 5.645584 6.255392 41 H 4.126291 4.411318 4.937827 10.681377 4.472534 42 H 7.025301 6.026083 8.283653 14.884328 6.961749 43 H 6.652077 5.947388 7.440763 14.657260 6.870285 44 H 3.262599 3.968920 4.036967 10.875204 4.124931 45 H 2.522246 4.196031 2.737320 9.113531 3.755913 46 H 5.645026 6.909783 3.002279 9.651723 6.642877 47 H 6.656195 7.875404 3.486606 10.576436 7.732196 48 H 6.074761 6.861056 4.184871 11.331658 6.938877 11 12 13 14 15 11 C 0.000000 12 C 2.522715 0.000000 13 C 3.345918 1.553552 0.000000 14 C 4.760569 2.549289 1.563838 0.000000 15 C 5.839079 3.921330 2.560256 1.535517 0.000000 16 C 5.442965 2.968030 2.521220 1.506480 2.487523 17 C 7.220685 4.774865 4.810242 3.917142 4.684002 18 C 6.668022 4.355185 4.256250 3.668902 4.359738 19 C 10.329513 8.891796 8.889005 8.909439 9.277273 20 C 7.371952 5.318633 5.261227 4.931419 5.495198 21 C 8.340600 6.338559 6.491930 6.137561 6.787177 22 C 9.211372 7.410144 7.553991 7.334045 7.902633 23 C 9.214734 7.603513 7.587713 7.528148 7.942683 24 C 8.347581 6.779746 6.569714 6.589230 6.879399 25 C 7.383465 5.594547 5.322149 5.229849 5.568297 26 C 3.218280 2.512406 1.526221 2.538100 3.003536 27 C 3.605477 3.567733 2.533151 3.629271 3.682355 28 C 4.237199 4.702505 3.806448 4.778981 4.685036 29 C 4.539677 5.064349 4.351018 5.133811 5.126213 30 C 4.232730 4.383397 3.849074 4.427633 4.658915 31 C 3.575775 3.107882 2.562999 3.125100 3.625110 32 H 3.131874 4.461627 5.200934 6.636292 7.615651 33 H 1.080477 2.854965 3.538687 4.813024 5.838078 34 H 4.374093 2.655127 1.924544 2.488246 3.076079 35 H 4.872989 2.750112 2.166483 1.092113 2.154507 36 H 8.144666 5.732870 5.869264 4.953815 5.683915 37 H 8.578824 6.487882 6.781155 6.303486 7.067107 38 H 10.039075 8.262470 8.510381 8.263436 8.883034 39 H 8.601092 7.242978 6.914426 7.064491 7.216501 40 H 6.850972 5.129040 4.619215 4.608396 4.789647 41 H 3.912294 3.807803 2.725398 3.871179 3.833183 42 H 5.363176 6.108926 5.433872 6.185468 6.094084 43 H 4.887671 5.066469 4.698355 5.102202 5.371950 44 H 2.733884 1.090370 2.190337 2.808013 4.226920 45 H 3.309078 1.090315 2.180512 2.761823 4.198587 46 H 6.023126 4.220462 2.781737 2.169501 1.092033 47 H 6.795321 4.715413 3.510904 2.171544 1.092349 48 H 5.800430 4.242386 2.824836 2.173975 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431313 0.000000 18 C 2.226559 1.365991 0.000000 19 C 7.734927 6.613668 5.702218 0.000000 20 C 3.596574 2.537509 1.474679 4.227620 0.000000 21 C 4.716945 3.034766 2.503547 3.719594 1.400246 22 C 5.972931 4.411620 3.775466 2.453552 2.420882 23 C 6.316462 5.202720 4.266780 1.435445 2.792176 24 C 5.538483 4.939343 3.764800 2.453813 2.421006 25 C 4.155864 3.756633 2.486852 3.720135 1.399857 26 C 3.866647 6.243147 5.748647 10.259177 6.749739 27 C 4.882246 7.240995 6.555151 10.498848 7.364354 28 C 6.137920 8.534848 7.909186 11.834733 8.745878 29 C 6.585742 8.991407 8.551445 12.880176 9.539463 30 C 5.874177 8.214075 7.955379 12.694400 9.080028 31 C 4.527771 6.848251 6.598243 11.451607 7.747408 32 H 6.811762 8.020736 7.118342 8.895150 7.198086 33 H 5.697801 7.609199 7.193353 11.234689 8.049564 34 H 2.453242 4.195560 3.175790 7.072263 3.772585 35 H 2.120047 4.267275 4.329106 9.790110 5.699088 36 H 3.489719 1.079778 2.208765 6.611364 2.940042 37 H 4.822896 2.753544 2.729215 4.584753 2.161128 38 H 6.859546 5.077129 4.648627 2.675346 3.403682 39 H 6.179929 5.875689 4.633386 2.675763 3.403978 40 H 3.778628 4.023018 2.686497 4.593633 2.150924 41 H 4.904176 7.143634 6.283738 9.740995 6.905887 42 H 7.650935 10.059217 9.629291 13.898850 10.611370 43 H 6.517755 8.773100 8.654863 13.586097 9.854583 44 H 3.356446 5.095798 4.951320 9.788084 6.059545 45 H 2.579345 3.930758 3.508913 8.030059 4.423288 46 H 2.771825 4.805874 4.202515 8.590711 5.103008 47 H 2.697439 4.501063 4.416753 9.468548 5.611740 48 H 3.440353 5.716483 5.412553 10.249856 6.538580 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407638 1.399686 0.000000 24 C 2.789223 2.426692 1.399140 0.000000 25 C 2.414385 2.789155 2.407580 1.386123 0.000000 26 C 8.006045 9.042667 8.998371 7.905057 6.702831 27 C 8.679204 9.581536 9.338123 8.132311 7.057077 28 C 10.062402 10.964846 10.698663 9.472713 8.421884 29 C 10.818516 11.820645 11.681340 10.510861 9.378538 30 C 10.293890 11.396553 11.419833 10.343459 9.121524 31 C 8.937379 10.064470 10.147916 9.122167 7.867835 32 H 7.956345 8.389927 8.114102 7.365180 6.876949 33 H 9.046829 10.005133 10.067328 9.182437 8.135022 34 H 5.091985 5.978627 5.818558 4.709432 3.527058 35 H 6.793382 8.061486 8.385757 7.534715 6.162456 36 H 2.942590 4.261933 5.272370 5.281474 4.281288 37 H 1.084399 2.133408 3.385695 3.873385 3.401966 38 H 2.146862 1.083863 2.157565 3.408464 3.872993 39 H 3.873197 3.408573 2.157006 1.083982 2.147644 40 H 3.395673 3.872706 3.390761 2.142452 1.083567 41 H 8.239430 9.026837 8.651485 7.392926 6.419527 42 H 11.896522 12.887509 12.720204 11.530082 10.419681 43 H 11.021435 12.176269 12.282911 11.252882 9.998210 44 H 6.996917 8.149270 8.469596 7.717617 6.493439 45 H 5.341679 6.429169 6.724710 6.024266 4.851469 46 H 6.461729 7.448893 7.319303 6.159650 4.928162 47 H 6.817035 7.974614 8.117541 7.145084 5.828719 48 H 7.844185 8.946345 8.938226 7.824849 6.542752 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405794 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443016 2.785971 2.380744 1.390394 0.000000 31 C 1.394881 2.378962 2.720507 2.394058 1.384308 32 H 5.560252 5.493374 6.271075 7.038564 7.091909 33 H 3.049443 3.542728 3.917530 3.899380 3.445972 34 H 3.196792 3.609154 4.993500 5.876996 5.634961 35 H 2.758421 4.040126 4.998663 5.055700 4.099474 36 H 7.296793 8.316185 9.605003 10.031191 9.209377 37 H 8.304687 9.118550 10.487361 11.129091 10.480138 38 H 10.014004 10.597686 11.981873 12.807538 12.337725 39 H 8.132134 8.174959 9.462322 10.593279 10.567497 40 H 5.898379 6.137831 7.480915 8.486476 8.320485 41 H 2.146028 1.081635 2.146001 3.402902 3.867499 42 H 3.908179 3.404863 2.147679 1.083161 2.162232 43 H 3.410119 3.868865 3.377283 2.162214 1.083386 44 H 2.752541 3.992738 4.928268 4.987510 4.058861 45 H 3.461350 4.469161 5.690073 6.121613 5.430922 46 H 3.332397 3.678442 4.770714 5.476169 5.248341 47 H 4.010197 4.743025 5.666776 5.989991 5.425570 48 H 2.668760 3.205888 3.956707 4.270972 3.875670 31 32 33 34 35 31 C 0.000000 32 H 6.400450 0.000000 33 H 2.983969 4.162695 0.000000 34 H 4.434801 5.024535 4.939112 0.000000 35 H 2.823836 7.125654 4.718273 3.491071 0.000000 36 H 7.845904 8.834758 8.538082 5.235780 5.212351 37 H 9.101475 8.414163 9.218603 5.622468 6.806258 38 H 10.991007 9.136431 10.836952 6.999360 8.928266 39 H 9.422664 7.413011 9.462487 4.996017 8.072221 40 H 7.124802 6.523994 7.562668 2.752450 5.623857 41 H 3.367016 5.155122 4.125525 3.169544 4.522620 42 H 3.386793 7.797086 4.661392 6.930407 6.062991 43 H 2.135596 7.884494 3.962087 6.556530 4.572169 44 H 2.821531 5.160967 2.696519 3.633595 2.562800 45 H 4.113789 4.605166 3.796841 2.539741 3.070224 46 H 4.258975 7.389602 6.179782 2.648092 3.061400 47 H 4.432725 8.586338 6.758223 3.889313 2.512523 48 H 3.076808 7.833471 5.640626 3.743073 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336541 0.000000 38 H 4.726862 2.457408 0.000000 39 H 6.291846 4.957326 4.303443 0.000000 40 H 4.747478 4.298081 4.956551 2.472131 0.000000 41 H 8.219371 8.790284 10.065299 7.333081 5.455570 42 H 11.095117 12.212162 13.878908 11.571737 9.507920 43 H 9.719351 11.123981 13.085670 11.529319 9.238702 44 H 5.985901 7.000308 8.945499 8.242284 6.075830 45 H 4.836288 5.447363 7.241216 6.598808 4.561098 46 H 5.816734 6.899195 8.475832 6.380924 4.040835 47 H 5.393030 7.007423 8.908429 7.556127 5.157941 48 H 6.714298 8.125864 9.936844 8.085914 5.700341 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950478 2.518515 0.000000 44 H 4.475547 5.984456 4.538661 0.000000 45 H 4.538532 7.176779 6.087450 1.771959 0.000000 46 H 3.518049 6.436051 6.082775 4.762095 4.411226 47 H 4.911895 6.909452 6.006002 4.907021 4.852940 48 H 3.563887 5.172213 4.573872 4.424172 4.756190 46 47 48 46 H 0.000000 47 H 1.775969 0.000000 48 H 1.774628 1.771167 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319196 0.0729736 0.0655460 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4781795947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4357234048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000015 -0.000014 0.000013 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3276 3014. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2370 82. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002279 0.000001056 0.000001633 2 9 0.000000593 0.000000976 0.000000836 3 9 -0.000001278 -0.000000696 -0.000000922 4 8 -0.000000050 -0.000001085 -0.000001755 5 7 -0.000000110 0.000001126 0.000001232 6 7 0.000002675 -0.000000558 -0.000001600 7 7 0.000002807 -0.000002743 0.000001227 8 7 -0.000000961 0.000001192 0.000000428 9 7 -0.000000684 -0.000002330 -0.000003985 10 6 0.000003017 -0.000000776 -0.000000704 11 6 0.000002273 -0.000001058 -0.000000368 12 6 -0.000000050 -0.000000680 0.000000932 13 6 -0.000000062 0.000001131 0.000000026 14 6 0.000001248 -0.000001223 0.000000600 15 6 -0.000000655 0.000001463 0.000000923 16 6 -0.000000572 0.000002376 0.000000213 17 6 -0.000001299 0.000002195 0.000002359 18 6 -0.000000105 -0.000000759 -0.000001594 19 6 -0.000000937 -0.000002566 0.000000255 20 6 0.000000242 -0.000001508 0.000000314 21 6 0.000001876 -0.000001494 0.000000377 22 6 0.000000659 0.000000111 -0.000002104 23 6 0.000000573 -0.000001825 -0.000002315 24 6 -0.000001588 -0.000001749 -0.000000225 25 6 -0.000000049 -0.000000200 0.000000775 26 6 0.000000384 0.000000569 0.000001517 27 6 -0.000001107 -0.000001196 0.000000483 28 6 -0.000002246 -0.000000184 -0.000000194 29 6 0.000000773 0.000001224 -0.000000369 30 6 -0.000000302 0.000001064 0.000001162 31 6 -0.000001465 0.000001170 0.000002182 32 1 0.000001739 -0.000002190 -0.000001279 33 1 0.000001232 0.000000510 0.000000609 34 1 -0.000000599 -0.000000352 -0.000000990 35 1 -0.000001276 0.000002704 0.000000733 36 1 0.000000109 0.000001385 0.000000647 37 1 0.000000668 0.000000187 0.000000855 38 1 0.000000714 -0.000001090 -0.000000841 39 1 -0.000001349 -0.000002502 -0.000001820 40 1 -0.000000640 -0.000001089 -0.000001592 41 1 -0.000001134 -0.000000354 -0.000000480 42 1 -0.000001155 0.000000886 0.000000392 43 1 -0.000000173 0.000002018 0.000000819 44 1 0.000001771 0.000001971 0.000000083 45 1 0.000001683 0.000000526 0.000000826 46 1 -0.000003139 0.000001718 -0.000000054 47 1 -0.000002519 0.000001240 0.000000770 48 1 -0.000001810 0.000001409 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003985 RMS 0.000001368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002830 RMS 0.000000654 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 DE= 4.04D-10 DEPred=-4.99D-11 R=-8.10D+00 Trust test=-8.10D+00 RLast= 2.82D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00065 0.00188 0.00327 0.00571 Eigenvalues --- 0.00633 0.00808 0.00853 0.01055 0.01116 Eigenvalues --- 0.01330 0.01419 0.01686 0.01719 0.01822 Eigenvalues --- 0.01904 0.01965 0.01999 0.02099 0.02143 Eigenvalues --- 0.02161 0.02185 0.02219 0.02241 0.02247 Eigenvalues --- 0.02293 0.02310 0.02397 0.02462 0.02628 Eigenvalues --- 0.02704 0.02897 0.03411 0.03698 0.04313 Eigenvalues --- 0.04546 0.04850 0.05076 0.05301 0.05490 Eigenvalues --- 0.05523 0.05705 0.05913 0.06503 0.07192 Eigenvalues --- 0.07535 0.07956 0.08166 0.09084 0.10187 Eigenvalues --- 0.11431 0.11817 0.12913 0.14037 0.14381 Eigenvalues --- 0.14535 0.14792 0.15261 0.15447 0.15573 Eigenvalues --- 0.15796 0.15882 0.15991 0.16044 0.16118 Eigenvalues --- 0.16768 0.17240 0.18116 0.19393 0.19691 Eigenvalues --- 0.20529 0.21280 0.21836 0.22024 0.22077 Eigenvalues --- 0.22366 0.22823 0.22877 0.23409 0.23910 Eigenvalues --- 0.24688 0.24810 0.25354 0.25674 0.26592 Eigenvalues --- 0.27519 0.27712 0.28646 0.30063 0.30285 Eigenvalues --- 0.31226 0.32160 0.32537 0.33152 0.33786 Eigenvalues --- 0.34056 0.34397 0.34560 0.34647 0.35021 Eigenvalues --- 0.35209 0.35277 0.35355 0.35506 0.35547 Eigenvalues --- 0.35554 0.35747 0.35900 0.36055 0.36282 Eigenvalues --- 0.36301 0.37135 0.38365 0.40270 0.41062 Eigenvalues --- 0.41181 0.41572 0.42334 0.43941 0.44125 Eigenvalues --- 0.45539 0.45760 0.46760 0.47062 0.47662 Eigenvalues --- 0.48258 0.48574 0.48769 0.49518 0.49907 Eigenvalues --- 0.50453 0.52261 0.53871 0.54731 0.59481 Eigenvalues --- 0.62093 0.65209 1.25702 Eigenvalue 1 is 1.81D-11 Eigenvector: D30 D36 D31 D37 D33 1 0.28987 0.27290 0.26644 0.24947 0.21523 D32 D38 D34 D28 D35 1 0.21376 0.19678 0.19180 -0.14715 0.13912 En-DIIS/RFO-DIIS IScMMF= 0 using points: 132 131 130 129 128 RFO step: Lambda=-2.28713797D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04984 -0.08641 0.71864 0.22980 0.08814 Iteration 1 RMS(Cart)= 0.00018253 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00001 0.00000 3.27543 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 -0.00003 -0.00004 2.55985 R4 2.54143 0.00000 0.00000 0.00001 0.00001 2.54143 R5 2.65403 0.00000 0.00000 0.00001 0.00001 2.65404 R6 1.84108 0.00000 0.00000 -0.00002 -0.00002 1.84106 R7 2.55558 0.00000 0.00000 -0.00001 0.00000 2.55557 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00001 -0.00003 -0.00003 2.73562 R10 2.49454 0.00000 0.00000 0.00001 0.00001 2.49454 R11 2.56897 0.00000 0.00000 -0.00002 -0.00003 2.56894 R12 2.49727 0.00000 0.00000 -0.00002 -0.00002 2.49725 R13 2.46221 0.00000 0.00000 -0.00001 -0.00001 2.46220 R14 2.60716 0.00000 0.00000 0.00002 0.00002 2.60717 R15 2.19181 0.00000 0.00000 -0.00001 -0.00001 2.19180 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00001 2.04181 R18 2.93579 0.00000 0.00001 0.00000 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00003 0.00003 2.06053 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00001 -0.00006 -0.00005 2.95517 R22 2.88414 0.00000 0.00000 0.00001 0.00000 2.88414 R23 2.90171 0.00000 0.00000 0.00001 0.00001 2.90172 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06380 0.00000 0.00000 0.00001 0.00001 2.06381 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00001 0.00001 2.06425 R28 2.06410 0.00000 0.00000 0.00001 0.00001 2.06411 R29 2.58135 0.00000 0.00000 -0.00002 -0.00002 2.58133 R30 2.04048 0.00000 0.00000 -0.00001 -0.00001 2.04048 R31 2.78674 0.00000 0.00000 -0.00001 -0.00001 2.78673 R32 2.71260 0.00000 0.00000 -0.00003 -0.00003 2.71257 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 -0.00001 -0.00001 2.64534 R35 2.61841 0.00000 0.00000 -0.00001 -0.00002 2.61839 R36 2.04922 0.00000 0.00000 0.00000 0.00001 2.04922 R37 2.64502 0.00000 0.00000 0.00001 0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00001 0.00001 2.04821 R39 2.64399 0.00000 0.00000 -0.00003 -0.00004 2.64396 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00001 0.00001 2.63381 R44 2.63594 0.00000 0.00000 0.00001 0.00001 2.63595 R45 2.61786 0.00000 0.00000 0.00002 0.00002 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00001 0.00001 2.61719 R48 2.62746 0.00000 0.00000 0.00002 0.00003 2.62749 R49 2.04688 0.00000 0.00000 0.00001 0.00001 2.04688 R50 2.61596 0.00000 0.00000 -0.00004 -0.00004 2.61593 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56331 0.00000 0.00000 0.00000 0.00000 1.56331 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 -0.00001 -0.00003 -0.00004 1.91276 A4 2.11293 0.00000 0.00001 0.00001 0.00002 2.11295 A5 2.25558 0.00000 0.00000 0.00002 0.00002 2.25559 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 -0.00003 -0.00003 1.78568 A8 1.95767 0.00000 0.00000 0.00001 0.00001 1.95768 A9 2.00895 0.00000 0.00000 0.00002 0.00002 2.00897 A10 2.12276 0.00000 0.00000 -0.00001 -0.00001 2.12275 A11 2.15145 0.00000 0.00000 -0.00001 -0.00001 2.15144 A12 1.92894 0.00000 0.00000 0.00004 0.00004 1.92898 A13 2.14437 0.00000 -0.00001 0.00000 -0.00001 2.14436 A14 2.20985 0.00000 0.00000 -0.00004 -0.00004 2.20981 A15 1.95448 0.00000 0.00001 -0.00001 0.00001 1.95449 A16 1.90070 0.00000 -0.00002 0.00005 0.00004 1.90073 A17 1.86024 0.00000 0.00000 -0.00001 -0.00001 1.86023 A18 1.93133 0.00000 -0.00001 -0.00002 -0.00003 1.93129 A19 1.91787 0.00000 0.00001 0.00000 0.00001 1.91788 A20 1.89710 0.00000 0.00001 -0.00001 -0.00001 1.89709 A21 1.91354 0.00000 0.00001 0.00000 0.00001 1.91356 A22 1.92945 0.00000 -0.00001 0.00001 0.00000 1.92945 A23 1.86963 0.00000 0.00000 -0.00005 -0.00005 1.86958 A24 1.91502 0.00000 0.00000 0.00002 0.00002 1.91504 A25 1.90808 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00002 0.00002 1.92755 A27 1.94411 0.00000 0.00000 0.00001 0.00000 1.94411 A28 1.92664 0.00000 -0.00001 0.00000 0.00000 1.92664 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91484 0.00000 0.00001 0.00001 0.00001 1.91485 A31 1.90223 0.00000 0.00000 -0.00001 -0.00001 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92284 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00002 0.00001 1.92534 A35 1.92876 0.00000 0.00000 0.00003 0.00003 1.92879 A36 1.89868 0.00000 0.00000 -0.00001 -0.00001 1.89867 A37 1.89666 0.00000 0.00000 -0.00003 -0.00003 1.89663 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 -0.00001 1.98476 A40 2.14635 0.00000 0.00001 0.00002 0.00003 2.14638 A41 2.15197 0.00000 0.00000 -0.00002 -0.00002 2.15195 A42 1.92596 0.00000 0.00000 0.00001 0.00001 1.92596 A43 2.10975 0.00000 0.00000 -0.00001 -0.00001 2.10974 A44 2.24727 0.00000 0.00001 0.00000 0.00000 2.24727 A45 1.99294 0.00000 0.00000 -0.00001 -0.00001 1.99293 A46 2.08176 0.00000 0.00000 -0.00001 -0.00002 2.08174 A47 2.20844 0.00000 0.00000 0.00002 0.00003 2.20846 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00001 0.00001 2.09044 A50 2.07939 0.00000 0.00000 -0.00001 -0.00001 2.07938 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00001 0.00001 2.10029 A53 2.07645 0.00000 0.00000 -0.00001 -0.00001 2.07644 A54 2.08794 0.00000 0.00000 0.00001 0.00001 2.08796 A55 2.09923 0.00000 0.00000 0.00000 -0.00001 2.09922 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00002 0.00002 2.09187 A58 2.09288 0.00000 0.00000 0.00000 -0.00001 2.09287 A59 2.09846 0.00000 0.00000 -0.00001 -0.00001 2.09844 A60 2.08790 0.00000 0.00000 0.00002 0.00002 2.08791 A61 2.09570 0.00000 0.00000 -0.00001 -0.00001 2.09569 A62 2.09959 0.00000 0.00000 -0.00001 -0.00001 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00001 0.00001 2.08526 A65 2.09159 0.00000 0.00000 0.00000 -0.00001 2.09158 A66 2.09924 0.00000 0.00000 -0.00002 -0.00002 2.09921 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00002 0.00002 2.04380 A69 2.09304 0.00000 0.00000 -0.00002 -0.00002 2.09302 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00002 0.00002 2.10133 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10252 0.00000 0.00000 -0.00002 -0.00001 2.10251 A77 2.11864 0.00000 0.00000 0.00002 0.00002 2.11866 A78 2.08163 0.00000 0.00000 0.00001 0.00002 2.08164 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 -0.00002 -0.00002 2.08325 A81 2.08377 0.00000 0.00000 0.00000 0.00001 2.08378 A82 2.05169 0.00000 0.00000 0.00001 0.00001 2.05170 A83 2.14768 0.00000 0.00000 -0.00001 -0.00002 2.14766 A84 3.14146 0.00000 0.00003 -0.00003 0.00000 3.14146 A85 3.14191 0.00000 -0.00002 0.00002 0.00000 3.14191 D1 0.00025 0.00000 0.00000 0.00002 0.00002 0.00026 D2 3.12763 0.00000 0.00000 0.00003 0.00003 3.12766 D3 0.00808 0.00000 -0.00001 0.00003 0.00002 0.00810 D4 -3.11308 0.00000 0.00001 0.00002 0.00003 -3.11306 D5 1.26402 0.00000 0.00002 -0.00004 -0.00001 1.26401 D6 -0.84944 0.00000 0.00003 -0.00007 -0.00004 -0.84948 D7 -2.95046 0.00000 0.00003 -0.00006 -0.00003 -2.95049 D8 0.00508 0.00000 0.00000 0.00002 0.00003 0.00511 D9 3.08666 0.00000 -0.00001 0.00001 0.00000 3.08665 D10 -0.00610 0.00000 0.00000 -0.00002 -0.00002 -0.00612 D11 -3.14021 0.00000 0.00002 0.00000 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0.95242 0.00000 0.00004 -0.00019 -0.00015 0.95227 D31 3.07457 0.00000 0.00004 -0.00017 -0.00013 3.07444 D32 -1.09231 0.00000 0.00003 -0.00014 -0.00010 -1.09241 D33 3.07658 0.00000 0.00002 -0.00014 -0.00012 3.07645 D34 -1.08446 0.00000 0.00002 -0.00012 -0.00010 -1.08456 D35 1.03185 0.00000 0.00001 -0.00009 -0.00007 1.03178 D36 -1.11146 0.00000 0.00003 -0.00017 -0.00015 -1.11161 D37 1.01069 0.00000 0.00002 -0.00015 -0.00013 1.01056 D38 3.12700 0.00000 0.00002 -0.00012 -0.00010 3.12690 D39 -1.04222 0.00000 0.00000 0.00004 0.00004 -1.04218 D40 1.08956 0.00000 0.00000 0.00005 0.00006 1.08962 D41 -3.13050 0.00000 0.00000 0.00005 0.00005 -3.13044 D42 3.12837 0.00000 -0.00001 0.00002 0.00001 3.12839 D43 -1.02302 0.00000 0.00000 0.00003 0.00003 -1.02299 D44 1.04010 0.00000 0.00000 0.00003 0.00003 1.04013 D45 1.02381 0.00000 -0.00001 0.00000 -0.00001 1.02380 D46 -3.12759 0.00000 0.00000 0.00001 0.00001 -3.12758 D47 -1.06446 0.00000 0.00000 0.00001 0.00001 -1.06446 D48 -0.02883 0.00000 0.00001 0.00000 0.00001 -0.02883 D49 -3.13849 0.00000 -0.00002 -0.00001 -0.00003 -3.13853 D50 2.04340 0.00000 0.00002 -0.00002 -0.00001 2.04340 D51 -1.06626 0.00000 -0.00001 -0.00004 -0.00004 -1.06630 D52 -2.13107 0.00000 0.00001 0.00001 0.00002 -2.13105 D53 1.04245 0.00000 -0.00001 0.00000 -0.00001 1.04244 D54 1.00701 0.00000 -0.00001 -0.00001 -0.00002 1.00698 D55 3.10349 0.00000 -0.00001 -0.00001 -0.00003 3.10347 D56 -1.08917 0.00000 -0.00001 0.00001 0.00000 -1.08917 D57 -1.13158 0.00000 -0.00001 -0.00002 -0.00003 -1.13161 D58 0.96490 0.00000 -0.00001 -0.00003 -0.00003 0.96487 D59 3.05543 0.00000 -0.00001 0.00000 -0.00001 3.05542 D60 3.08497 0.00000 -0.00001 -0.00002 -0.00004 3.08493 D61 -1.10173 0.00000 -0.00001 -0.00003 -0.00004 -1.10177 D62 0.98880 0.00000 -0.00001 0.00000 -0.00001 0.98878 D63 2.36970 0.00000 -0.00005 0.00003 -0.00003 2.36968 D64 -0.78746 0.00000 -0.00005 0.00004 -0.00001 -0.78746 D65 -1.76456 0.00000 -0.00005 0.00004 -0.00001 -1.76457 D66 1.36147 0.00000 -0.00005 0.00005 0.00000 1.36147 D67 0.30967 0.00000 -0.00005 0.00004 -0.00002 0.30965 D68 -2.84749 0.00000 -0.00005 0.00005 0.00000 -2.84749 D69 -0.01467 0.00000 0.00001 -0.00007 -0.00005 -0.01472 D70 3.13766 0.00000 -0.00001 -0.00004 -0.00005 3.13761 D71 3.10444 0.00000 0.00000 -0.00006 -0.00006 3.10438 D72 -0.02642 0.00000 -0.00003 -0.00003 -0.00005 -0.02648 D73 2.83206 0.00000 -0.00004 -0.00002 -0.00006 2.83200 D74 -0.30734 0.00000 -0.00002 -0.00006 -0.00008 -0.30742 D75 -0.32076 0.00000 -0.00001 -0.00006 -0.00007 -0.32082 D76 2.82302 0.00000 0.00000 -0.00009 -0.00008 2.82294 D77 3.13254 0.00000 0.00003 -0.00005 -0.00002 3.13252 D78 -0.02759 0.00000 0.00002 -0.00010 -0.00008 -0.02767 D79 -0.01123 0.00000 0.00001 -0.00001 0.00000 -0.01123 D80 3.11183 0.00000 0.00001 -0.00007 -0.00006 3.11177 D81 -3.13620 0.00000 -0.00001 0.00006 0.00005 -3.13615 D82 -0.00110 0.00000 -0.00002 0.00003 0.00002 -0.00108 D83 0.00754 0.00000 0.00000 0.00003 0.00004 0.00757 D84 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D85 0.00729 0.00000 -0.00002 0.00000 -0.00002 0.00727 D86 3.13921 0.00000 -0.00001 -0.00002 -0.00004 3.13917 D87 -3.11601 0.00000 -0.00001 0.00005 0.00004 -3.11597 D88 0.01591 0.00000 -0.00001 0.00003 0.00002 0.01593 D89 3.13799 0.00000 -0.00001 0.00000 -0.00001 3.13798 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 -0.00001 0.00002 0.00001 0.00606 D92 -3.13153 0.00000 0.00000 0.00002 0.00002 -3.13151 D93 3.14157 0.00000 0.00003 0.00002 0.00005 -3.14157 D94 0.00314 0.00000 0.00002 -0.00002 0.00001 0.00314 D95 -0.00404 0.00000 0.00001 0.00002 0.00003 -0.00400 D96 3.14072 0.00000 0.00001 -0.00002 -0.00001 3.14071 D97 0.00000 0.00000 -0.00002 -0.00004 -0.00005 -0.00005 D98 -3.13507 0.00000 -0.00001 0.00000 -0.00002 -3.13509 D99 3.13843 0.00000 -0.00001 0.00000 -0.00001 3.13841 D100 0.00335 0.00000 -0.00001 0.00003 0.00002 0.00337 D101 -3.10963 0.00000 -0.00001 0.00006 0.00005 -3.10958 D102 0.02719 0.00000 -0.00001 0.00001 0.00000 0.02720 D103 0.00174 0.00000 0.00001 0.00007 0.00009 0.00183 D104 3.13857 0.00000 0.00001 0.00002 0.00004 3.13860 D105 -0.02216 0.00000 -0.00001 -0.00005 -0.00007 -0.02223 D106 3.10870 0.00000 0.00000 -0.00006 -0.00006 3.10864 D107 -3.13278 0.00000 -0.00003 -0.00007 -0.00010 -3.13288 D108 -0.00192 0.00000 -0.00002 -0.00007 -0.00009 -0.00201 D109 3.13918 0.00000 0.00000 -0.00003 -0.00003 3.13915 D110 -0.00043 0.00000 0.00001 -0.00003 -0.00003 -0.00046 D111 0.00239 0.00000 0.00000 0.00002 0.00002 0.00241 D112 -3.13722 0.00000 0.00001 0.00002 0.00002 -3.13720 D113 -3.14042 0.00000 -0.00001 -0.00002 -0.00003 -3.14045 D114 0.00061 0.00000 0.00000 0.00005 0.00005 0.00066 D115 -0.00082 0.00000 -0.00002 -0.00002 -0.00004 -0.00086 D116 3.14021 0.00000 -0.00001 0.00005 0.00004 3.14026 D117 0.00068 0.00000 0.00001 0.00003 0.00004 0.00071 D118 3.14115 0.00000 0.00001 0.00006 0.00008 3.14123 D119 -3.14035 0.00000 0.00000 -0.00004 -0.00004 -3.14039 D120 0.00012 0.00000 0.00000 -0.00001 0.00000 0.00012 D121 3.13176 0.00000 0.00002 0.00001 0.00004 3.13180 D122 0.00071 0.00000 0.00001 0.00002 0.00003 0.00074 D123 -0.00874 0.00000 0.00002 -0.00002 0.00000 -0.00874 D124 -3.13978 0.00000 0.00001 -0.00002 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000819 0.000006 NO RMS Displacement 0.000183 0.000004 NO Predicted change in Energy=-7.214942D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992972 7.927523 6.677105 2 9 0 -2.007304 10.812219 2.835602 3 9 0 2.411841 9.469796 -0.000259 4 8 0 1.072891 8.393399 4.470899 5 7 0 1.117306 11.169342 5.084662 6 7 0 2.151477 10.906071 5.915344 7 7 0 2.700244 12.550075 4.462943 8 7 0 -0.511419 7.358161 6.486115 9 7 0 3.789922 4.282348 11.978647 10 6 0 3.071537 11.758605 5.503980 11 6 0 1.464680 12.144766 4.227500 12 6 0 -0.104971 10.396040 5.145235 13 6 0 -0.064614 9.168969 4.193284 14 6 0 -1.365265 8.319347 4.372023 15 6 0 -1.373774 7.104153 3.433375 16 6 0 -1.499429 7.859202 5.800221 17 6 0 -2.209277 7.235593 8.040428 18 6 0 -0.890945 7.007144 7.765255 19 6 0 2.997998 4.744650 11.268444 20 6 0 0.109748 6.429167 8.681342 21 6 0 -0.108312 6.398703 10.064170 22 6 0 0.832930 5.843935 10.916325 23 6 0 2.017636 5.316503 10.389621 24 6 0 2.251373 5.349207 9.010549 25 6 0 1.300685 5.902823 8.167320 26 6 0 0.062265 9.652419 2.751226 27 6 0 1.187795 9.325559 1.996981 28 6 0 1.313075 9.799927 0.701452 29 6 0 0.352729 10.600565 0.105785 30 6 0 -0.775843 10.932747 0.846875 31 6 0 -0.899511 10.457782 2.141236 32 1 0 4.042439 11.815824 5.975447 33 1 0 0.795581 12.524217 3.468710 34 1 0 0.904847 7.946673 5.320224 35 1 0 -2.219898 8.956910 4.135712 36 1 0 -2.757777 7.021945 8.945643 37 1 0 -1.011473 6.825866 10.485786 38 1 0 0.658374 5.825848 11.985891 39 1 0 3.170117 4.940744 8.605474 40 1 0 1.475509 5.924460 7.098165 41 1 0 1.961124 8.705543 2.429970 42 1 0 0.485237 10.954175 -0.909423 43 1 0 -1.559218 11.555997 0.432623 44 1 0 -0.946195 11.045185 4.900509 45 1 0 -0.210591 10.061295 6.177505 46 1 0 -0.494530 6.482323 3.614453 47 1 0 -2.270318 6.502697 3.599789 48 1 0 -1.365087 7.426563 2.389796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904096 0.000000 3 F 8.727989 5.419691 0.000000 4 O 4.649260 4.244112 4.789851 0.000000 5 N 5.471714 3.866394 5.515496 2.843333 0.000000 6 N 5.993111 5.175817 6.093031 3.092457 1.352351 7 N 7.660497 5.275358 5.430605 4.463889 2.190583 8 N 2.553185 5.243513 7.421421 2.764570 4.375147 9 N 9.348866 12.642876 13.126420 8.980494 10.104483 10 C 7.268540 5.814681 5.997540 4.048019 2.083765 11 C 6.607297 3.970861 5.091809 3.779616 1.344191 12 C 4.096432 3.021007 5.802445 2.419226 1.447628 13 C 4.035571 2.884028 4.879460 1.404456 2.488570 14 C 2.848922 2.997868 5.891257 2.441284 3.846230 15 C 3.717732 3.808995 5.631783 2.953774 5.045591 16 C 1.733281 4.215117 7.178970 2.944366 4.279761 17 C 1.718020 6.318486 9.539342 4.985446 5.939452 18 C 2.539623 6.326637 8.790692 4.078128 5.342522 19 C 8.191629 11.531751 12.233326 7.951479 9.113333 20 C 3.986088 7.606953 9.482365 4.744858 6.034943 21 C 4.704334 8.679718 10.820144 6.054646 7.004045 22 C 6.078638 9.901962 11.610841 6.935478 7.902475 23 C 6.760650 10.171836 11.196198 6.737291 7.950403 24 C 6.292521 9.279591 9.909574 5.591453 7.111446 25 C 4.975503 7.966943 8.981498 4.463001 6.105132 26 C 5.265194 2.373893 3.622779 2.358766 2.976423 27 C 6.429376 3.622444 2.346926 2.646204 3.596982 28 C 7.599760 4.074831 1.344869 4.030476 4.596319 29 C 7.843540 3.614756 2.351558 4.944132 5.069251 30 C 6.923772 2.342234 3.608211 4.795796 4.647455 31 C 5.599902 1.354613 4.065362 3.685021 3.638355 32 H 8.068966 6.889503 6.623576 4.774398 3.125354 33 H 6.765835 3.344836 4.896481 4.259688 2.133189 34 H 4.127285 4.781770 5.735719 0.974246 3.238244 35 H 2.848852 2.275446 6.230756 3.357433 4.114887 36 H 2.453905 7.229245 10.618196 6.047994 6.864718 37 H 4.432385 8.683778 11.343129 6.555958 7.250491 38 H 6.777357 10.756278 12.649932 7.952310 8.740166 39 H 7.114992 9.724779 9.754278 5.780475 7.443492 40 H 4.914964 7.361360 7.989603 3.627711 5.629502 41 H 6.571646 4.511213 2.587130 2.247618 3.718834 42 H 8.877723 4.500903 2.596491 5.987552 6.031158 43 H 7.363086 2.555053 4.506543 5.765215 5.380963 44 H 4.131030 2.333252 6.146200 3.360542 2.075419 45 H 3.541783 3.867865 6.737343 2.709559 2.045821 46 H 4.208402 4.652214 5.517076 2.615821 5.169882 47 H 3.467309 4.384648 6.609587 3.938353 5.954697 48 H 4.613241 3.474745 4.914503 3.348059 5.237650 6 7 8 9 10 6 N 0.000000 7 N 2.261275 0.000000 8 N 4.472634 6.431483 0.000000 9 N 9.128080 11.226242 7.624308 0.000000 10 C 1.320055 1.359427 5.758999 9.916240 0.000000 11 C 2.203378 1.321487 5.649593 11.282936 2.088184 12 C 2.438187 3.602031 3.345424 9.962075 3.474980 13 C 3.300617 4.375961 2.955627 9.967366 4.273123 14 C 4.630384 5.868194 2.474331 10.036635 5.726695 15 C 5.748230 6.878641 3.182357 10.375356 6.761074 16 C 4.756656 6.436603 1.302941 8.885047 6.015549 17 C 6.083138 8.071277 2.305132 7.760258 7.401230 18 C 5.280164 7.384171 1.379657 6.862047 6.587185 19 C 8.205815 10.359931 6.482062 1.159851 9.079098 20 C 5.644650 7.872171 2.463311 5.387461 6.875372 21 C 6.529608 8.780724 3.726331 4.831191 7.722392 22 C 7.236961 9.492382 4.871028 3.508687 8.323951 23 C 7.161029 9.376355 5.079552 2.595280 8.153581 24 C 6.361526 8.528464 4.247551 3.509263 7.351808 25 C 5.552273 7.737386 2.868481 4.832024 6.672292 26 C 3.993506 4.276134 4.420648 11.308333 4.590141 27 C 4.333620 4.331972 5.187514 11.482103 4.665537 28 C 5.395474 4.861725 6.538602 12.796623 5.476576 29 C 6.089318 5.319421 7.208921 13.881607 6.154143 30 C 5.853144 5.270188 6.681961 13.747377 6.096967 31 C 4.873744 4.767206 5.351283 12.526029 5.363712 32 H 2.099286 2.151344 6.392899 9.636152 1.080836 33 H 3.231543 2.148700 6.123815 12.219391 3.147771 34 H 3.265928 5.014947 1.926514 8.129301 4.388523 35 H 5.106392 6.101288 3.316518 10.930741 6.141737 36 H 6.954849 8.969104 3.347902 7.718606 8.262076 37 H 6.895018 9.100443 4.065804 5.634848 8.113031 38 H 8.055406 10.294620 5.827859 3.491280 9.112416 39 H 6.622654 8.676593 4.887668 3.492268 7.490808 40 H 5.164538 7.234857 2.525469 5.645541 6.255077 41 H 4.126304 4.411316 4.937734 10.681123 4.472554 42 H 7.025391 6.026233 8.283635 14.884104 6.961882 43 H 6.652210 5.947663 7.440731 14.657078 6.870488 44 H 3.262639 3.968964 4.036994 10.875054 4.124963 45 H 2.522249 4.196035 2.737274 9.113374 3.755910 46 H 5.644909 6.909713 3.002302 9.651744 6.642763 47 H 6.656107 7.875424 3.486605 10.576469 7.732136 48 H 6.074758 6.861139 4.184884 11.331649 6.938902 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345935 1.553557 0.000000 14 C 4.760600 2.549284 1.563809 0.000000 15 C 5.839113 3.921332 2.560240 1.535523 0.000000 16 C 5.442927 2.968007 2.521196 1.506480 2.487539 17 C 7.220551 4.774795 4.810202 3.917151 4.684046 18 C 6.667822 4.355098 4.256206 3.668907 4.359785 19 C 10.328973 8.891587 8.888874 8.909386 9.277282 20 C 7.371610 5.318481 5.261139 4.931397 5.495235 21 C 8.340161 6.338347 6.491810 6.137536 6.787231 22 C 9.210861 7.409912 7.553854 7.334004 7.902673 23 C 9.214265 7.603337 7.587612 7.528119 7.942714 24 C 8.347219 6.779641 6.569659 6.589213 6.879418 25 C 7.383152 5.594449 5.322097 5.229833 5.568317 26 C 3.218376 2.512413 1.526222 2.538091 3.003530 27 C 3.605525 3.567726 2.533139 3.629242 3.682323 28 C 4.237247 4.702489 3.806445 4.778986 4.685056 29 C 4.539771 5.064324 4.351010 5.133834 5.126262 30 C 4.232914 4.383380 3.849054 4.427634 4.658930 31 C 3.576005 3.107912 2.563005 3.125098 3.625103 32 H 3.131831 4.461620 5.200945 6.636233 7.615598 33 H 1.080481 2.854972 3.538733 4.813124 5.838188 34 H 4.373951 2.655136 1.924540 2.488249 3.076061 35 H 4.873086 2.750118 2.166457 1.092120 2.154510 36 H 8.144527 5.732800 5.869221 4.953821 5.683953 37 H 8.578356 6.487632 6.781022 6.303471 7.067193 38 H 10.038500 8.262198 8.510223 8.263391 8.883086 39 H 8.600762 7.242907 6.914390 7.064471 7.216501 40 H 6.850770 5.129024 4.619216 4.608399 4.789653 41 H 3.912266 3.807780 2.725372 3.871122 3.833120 42 H 5.363282 6.108907 5.433868 6.185495 6.094135 43 H 4.887914 5.066463 4.698332 5.102195 5.371947 44 H 2.733924 1.090385 2.190328 2.808043 4.226942 45 H 3.309064 1.090317 2.180525 2.761779 4.198564 46 H 6.023088 4.220453 2.781715 2.169505 1.092031 47 H 6.795379 4.715426 3.510893 2.171562 1.092353 48 H 5.800532 4.242420 2.824850 2.174003 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226570 1.365983 0.000000 19 C 7.734905 6.613667 5.702200 0.000000 20 C 3.596569 2.537512 1.474672 4.227610 0.000000 21 C 4.716941 3.034793 2.503543 3.719587 1.400247 22 C 5.972915 4.411634 3.775452 2.453555 2.420875 23 C 6.316459 5.202730 4.266779 1.435429 2.792181 24 C 5.538483 4.939330 3.764794 2.453779 2.421002 25 C 4.155865 3.756622 2.486850 3.720109 1.399853 26 C 3.866638 6.243125 5.748616 10.259032 6.749658 27 C 4.882213 7.240946 6.555089 10.498647 7.364234 28 C 6.137917 8.534831 7.909150 11.834530 8.745779 29 C 6.585755 8.991411 8.551426 12.879990 9.539380 30 C 5.874172 8.214067 7.955350 12.694232 9.079944 31 C 4.527769 6.848245 6.598225 11.451480 7.747343 32 H 6.811598 8.020387 7.117941 8.894278 7.197499 33 H 5.697840 7.609160 7.193244 11.234241 8.049319 34 H 2.453282 4.195582 3.175809 7.072168 3.772548 35 H 2.120054 4.267300 4.329121 9.790069 5.699078 36 H 3.489716 1.079774 2.208755 6.611386 2.940058 37 H 4.822904 2.753613 2.729226 4.584743 2.161139 38 H 6.859530 5.077152 4.648614 2.675361 3.403679 39 H 6.179927 5.875669 4.633378 2.675722 3.403971 40 H 3.778643 4.023006 2.686507 4.593599 2.150926 41 H 4.904112 7.143545 6.283639 9.740761 6.905732 42 H 7.650953 10.059229 9.629277 13.898656 10.611289 43 H 6.517744 8.773094 8.654834 13.585938 9.854502 44 H 3.356492 5.095828 4.951323 9.787952 6.059483 45 H 2.579275 3.930626 3.508799 8.029908 4.423140 46 H 2.771858 4.805937 4.202587 8.590742 5.103072 47 H 2.697457 4.501126 4.416814 9.468587 5.611800 48 H 3.440382 5.716535 5.412605 10.249857 6.538615 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407640 1.399689 0.000000 24 C 2.789206 2.426668 1.399122 0.000000 25 C 2.414376 2.789138 2.407574 1.386122 0.000000 26 C 8.005931 9.042528 8.998262 7.904996 6.702778 27 C 8.679051 9.581353 9.337963 8.132201 7.056978 28 C 10.062264 10.964672 10.698509 9.472613 8.421802 29 C 10.818394 11.820486 11.681203 10.510777 9.378472 30 C 10.293770 11.396402 11.419708 10.343381 9.121459 31 C 8.937282 10.064349 10.147825 9.122120 7.867795 32 H 7.955602 8.389081 8.113318 7.364570 6.876417 33 H 9.046494 10.004725 10.066954 9.182161 8.134797 34 H 5.091928 5.978547 5.818495 4.709401 3.527034 35 H 6.793367 8.061456 8.385740 7.534708 6.162452 36 H 2.942652 4.261980 5.272398 5.281463 4.281277 37 H 1.084402 2.133395 3.385694 3.873371 3.401965 38 H 2.146853 1.083868 2.157569 3.408444 3.872980 39 H 3.873181 3.408552 2.156985 1.083982 2.147638 40 H 3.395671 3.872691 3.390751 2.142450 1.083570 41 H 8.239241 9.026619 8.651291 7.392784 6.419393 42 H 11.896402 12.887349 12.720062 11.529993 10.419615 43 H 11.021322 12.176126 12.282792 11.252807 9.998148 44 H 6.996803 8.149131 8.469501 7.717580 6.493413 45 H 5.341462 6.428956 6.724580 6.024216 4.851413 46 H 6.461812 7.448961 7.319359 6.159690 4.928206 47 H 6.817133 7.974698 8.117599 7.145106 5.828742 48 H 7.844234 8.946378 8.938253 7.824868 6.542775 26 27 28 29 30 26 C 0.000000 27 C 1.393751 0.000000 28 C 2.405796 1.385321 0.000000 29 C 2.825191 2.428909 1.384956 0.000000 30 C 2.442993 2.785978 2.380757 1.390408 0.000000 31 C 1.394886 2.378988 2.720530 2.394066 1.384289 32 H 5.560370 5.493505 6.271227 7.038732 7.092103 33 H 3.049550 3.542771 3.917559 3.899463 3.446182 34 H 3.196759 3.609062 4.993421 5.876934 5.634910 35 H 2.758406 4.040104 4.998671 5.055722 4.099473 36 H 7.296769 8.316133 9.604983 10.031194 9.209369 37 H 8.304561 9.118390 10.487218 11.128963 10.480010 38 H 10.013842 10.597480 11.981673 12.807352 12.337547 39 H 8.132088 8.174862 9.462231 10.593203 10.567429 40 H 5.898375 6.137779 7.480880 8.486459 8.320466 41 H 2.146030 1.081635 2.146023 3.402921 3.867507 42 H 3.908174 3.404874 2.147679 1.083165 2.162259 43 H 3.410093 3.868870 3.377294 2.162225 1.083385 44 H 2.752490 3.992680 4.928188 4.987411 4.058770 45 H 3.461361 4.469180 5.690081 6.121595 5.430889 46 H 3.332370 3.678372 4.770692 5.476177 5.248323 47 H 4.010206 4.743004 5.666814 5.990072 5.425618 48 H 2.668782 3.205884 3.956755 4.271052 3.875711 31 32 33 34 35 31 C 0.000000 32 H 6.400650 0.000000 33 H 2.984238 4.162648 0.000000 34 H 4.434787 5.024353 4.939023 0.000000 35 H 2.823823 7.125650 4.718441 3.491086 0.000000 36 H 7.845896 8.834381 8.538041 5.235800 5.212373 37 H 9.101366 8.413374 9.218243 5.622412 6.806253 38 H 10.990862 9.135488 10.836482 6.999269 8.928231 39 H 9.422630 7.412470 9.462231 4.995991 8.072213 40 H 7.124807 6.523634 7.562542 2.752468 5.623871 41 H 3.367037 5.155204 4.125498 3.169412 4.522575 42 H 3.386806 7.797279 4.661480 6.930342 6.063020 43 H 2.135568 7.884731 3.962367 6.556484 4.572158 44 H 2.821491 5.160993 2.696547 3.633633 2.562835 45 H 4.113792 4.605156 3.796832 2.539835 3.070163 46 H 4.258949 7.389493 6.179814 2.648062 3.061403 47 H 4.432740 8.586266 6.758374 3.889297 2.512552 48 H 3.076821 7.833507 5.640799 3.743063 2.474043 36 37 38 39 40 36 H 0.000000 37 H 2.336679 0.000000 38 H 4.726928 2.457384 0.000000 39 H 6.291823 4.957312 4.303426 0.000000 40 H 4.747459 4.298091 4.956541 2.472119 0.000000 41 H 8.219278 8.790090 10.065060 7.332955 5.455483 42 H 11.095129 12.212038 13.878719 11.571655 9.507899 43 H 9.719346 11.123860 13.085501 11.529253 9.238682 44 H 5.985934 7.000160 8.945320 8.242268 6.075868 45 H 4.836155 5.447082 7.240957 6.598808 4.561136 46 H 5.816791 6.899309 8.475914 6.380940 4.040856 47 H 5.393087 7.007573 8.908539 7.556117 5.157927 48 H 6.714345 8.125942 9.936887 8.085915 5.700355 41 42 43 44 45 41 H 0.000000 42 H 4.287905 0.000000 43 H 4.950484 2.518546 0.000000 44 H 4.475487 5.984362 4.538583 0.000000 45 H 4.538549 7.176765 6.087414 1.771968 0.000000 46 H 3.517946 6.436059 6.082744 4.762105 4.411224 47 H 4.911833 6.909539 6.006035 4.907073 4.852908 48 H 3.563857 5.172290 4.573887 4.424203 4.756198 46 47 48 46 H 0.000000 47 H 1.775965 0.000000 48 H 1.774611 1.771174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319154 0.0729769 0.0655477 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4911081032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4486519707 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000169 -0.000014 -0.000002 Rot= 1.000000 0.000000 0.000001 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3662 3592. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3662 3592. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001012 0.000001188 -0.000000688 2 9 -0.000008055 0.000006365 0.000008900 3 9 -0.000005100 0.000000217 0.000000925 4 8 -0.000000314 0.000001911 -0.000000885 5 7 0.000015254 0.000012674 -0.000008966 6 7 0.000004673 0.000001095 0.000004958 7 7 0.000001266 -0.000002347 0.000002644 8 7 0.000003512 0.000004849 0.000007272 9 7 0.000007068 -0.000006703 0.000002609 10 6 0.000014520 -0.000010270 0.000017139 11 6 -0.000024351 0.000005525 -0.000019393 12 6 -0.000013061 -0.000003626 0.000000110 13 6 0.000015597 0.000002870 -0.000005952 14 6 -0.000014534 -0.000004048 -0.000002765 15 6 -0.000001263 -0.000000327 -0.000001316 16 6 -0.000000054 -0.000001951 0.000000951 17 6 -0.000006341 0.000004713 0.000004084 18 6 0.000005799 -0.000000929 -0.000015874 19 6 -0.000002641 -0.000002916 0.000002317 20 6 -0.000001712 -0.000005201 0.000004315 21 6 -0.000001763 0.000004540 -0.000000618 22 6 0.000005056 -0.000001934 0.000008844 23 6 -0.000011027 0.000002281 0.000001741 24 6 0.000006739 0.000000672 -0.000014096 25 6 -0.000001966 -0.000003577 -0.000004182 26 6 -0.000000994 -0.000003126 0.000001136 27 6 -0.000004027 0.000010772 -0.000005800 28 6 -0.000004837 0.000000246 0.000004311 29 6 -0.000002488 -0.000005455 0.000005043 30 6 0.000006524 0.000003949 -0.000019954 31 6 0.000015034 -0.000008249 0.000007565 32 1 0.000002890 -0.000005349 -0.000002803 33 1 0.000000951 -0.000002774 0.000001615 34 1 -0.000002469 -0.000004080 0.000007412 35 1 0.000001250 -0.000000691 0.000002858 36 1 -0.000000529 0.000001899 0.000004359 37 1 0.000000234 -0.000002151 -0.000001855 38 1 0.000001123 -0.000001878 -0.000003845 39 1 -0.000001613 -0.000002594 -0.000002405 40 1 -0.000001319 -0.000000684 -0.000000110 41 1 -0.000001516 0.000000820 -0.000002425 42 1 -0.000002406 0.000002591 0.000003473 43 1 0.000000145 0.000004085 -0.000000954 44 1 0.000011261 -0.000000269 0.000003316 45 1 0.000000999 -0.000000236 -0.000000452 46 1 -0.000002026 0.000000781 0.000002047 47 1 -0.000001099 0.000003966 0.000001026 48 1 -0.000003403 0.000003355 0.000004369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024351 RMS 0.000006348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000015794 RMS 0.000003750 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 DE= 6.80D-09 DEPred=-7.21D-10 R=-9.43D+00 Trust test=-9.43D+00 RLast= 5.97D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00185 0.00242 0.00296 0.00485 Eigenvalues --- 0.00632 0.00851 0.00922 0.01037 0.01301 Eigenvalues --- 0.01419 0.01622 0.01706 0.01817 0.01867 Eigenvalues --- 0.01937 0.01999 0.02073 0.02117 0.02144 Eigenvalues --- 0.02170 0.02199 0.02223 0.02245 0.02280 Eigenvalues --- 0.02304 0.02344 0.02418 0.02459 0.02692 Eigenvalues --- 0.02717 0.02985 0.03623 0.03916 0.04314 Eigenvalues --- 0.04703 0.04878 0.05117 0.05410 0.05483 Eigenvalues --- 0.05510 0.05722 0.05798 0.06442 0.07181 Eigenvalues --- 0.07878 0.08036 0.08411 0.09205 0.10638 Eigenvalues --- 0.11459 0.12616 0.13459 0.14257 0.14516 Eigenvalues --- 0.14658 0.15005 0.15400 0.15511 0.15762 Eigenvalues --- 0.15814 0.15928 0.15985 0.16104 0.16270 Eigenvalues --- 0.17159 0.17806 0.18299 0.19423 0.20007 Eigenvalues --- 0.21103 0.21574 0.21862 0.22022 0.22312 Eigenvalues --- 0.22586 0.22856 0.23066 0.23539 0.23755 Eigenvalues --- 0.24687 0.25014 0.25554 0.26214 0.26766 Eigenvalues --- 0.27737 0.28065 0.29851 0.30020 0.30877 Eigenvalues --- 0.31219 0.32198 0.32791 0.33233 0.33775 Eigenvalues --- 0.34320 0.34473 0.34618 0.34685 0.35149 Eigenvalues --- 0.35230 0.35344 0.35403 0.35509 0.35543 Eigenvalues --- 0.35698 0.35819 0.35854 0.36043 0.36236 Eigenvalues --- 0.36562 0.37856 0.38874 0.40322 0.41149 Eigenvalues --- 0.41503 0.41603 0.43323 0.43945 0.44607 Eigenvalues --- 0.45713 0.45969 0.46875 0.47098 0.47610 Eigenvalues --- 0.48328 0.48579 0.49035 0.49262 0.49864 Eigenvalues --- 0.50386 0.52316 0.53755 0.55171 0.60072 Eigenvalues --- 0.62224 0.65724 1.26133 Eigenvalue 1 is 5.84D-10 Eigenvector: D66 D64 D68 D65 D63 1 0.27503 0.26900 0.26212 0.25170 0.24567 D67 D76 D70 D74 D69 1 0.23879 -0.17172 0.17080 -0.16574 0.16553 En-DIIS/RFO-DIIS IScMMF= 0 using points: 133 132 131 130 129 RFO step: Lambda=-6.06663695D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02388 0.22660 0.34493 0.24503 0.15957 Iteration 1 RMS(Cart)= 0.00019653 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27543 0.00000 -0.00001 0.00000 -0.00001 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55985 0.00001 0.00003 0.00001 0.00004 2.55989 R4 2.54143 0.00000 -0.00001 0.00000 -0.00001 2.54143 R5 2.65404 0.00000 -0.00001 0.00000 -0.00001 2.65403 R6 1.84106 0.00001 0.00002 0.00000 0.00002 1.84107 R7 2.55557 0.00001 0.00001 0.00000 0.00000 2.55557 R8 2.54015 0.00000 0.00000 0.00001 0.00001 2.54016 R9 2.73562 0.00001 0.00003 0.00000 0.00003 2.73565 R10 2.49454 -0.00001 -0.00001 0.00000 -0.00001 2.49453 R11 2.56894 0.00001 0.00003 -0.00001 0.00001 2.56896 R12 2.49725 0.00001 0.00002 0.00001 0.00003 2.49728 R13 2.46220 0.00000 0.00001 -0.00001 0.00000 2.46220 R14 2.60717 -0.00001 -0.00002 0.00000 -0.00002 2.60715 R15 2.19180 0.00001 0.00001 0.00000 0.00001 2.19181 R16 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04248 R17 2.04181 0.00000 -0.00001 0.00001 0.00001 2.04182 R18 2.93580 0.00000 -0.00001 -0.00001 -0.00001 2.93579 R19 2.06053 -0.00001 -0.00003 0.00000 -0.00003 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95517 0.00001 0.00006 0.00000 0.00006 2.95523 R22 2.88414 0.00000 -0.00001 -0.00001 -0.00002 2.88412 R23 2.90172 0.00000 -0.00001 0.00001 -0.00001 2.90171 R24 2.84684 0.00000 0.00000 -0.00001 -0.00001 2.84683 R25 2.06381 0.00000 -0.00001 0.00000 -0.00001 2.06380 R26 2.06364 0.00000 0.00000 -0.00001 -0.00001 2.06363 R27 2.06425 0.00000 -0.00001 0.00000 0.00000 2.06424 R28 2.06411 0.00000 -0.00001 0.00000 -0.00001 2.06410 R29 2.58133 0.00001 0.00002 0.00000 0.00002 2.58135 R30 2.04048 0.00000 0.00001 0.00000 0.00000 2.04048 R31 2.78673 0.00000 0.00001 0.00000 0.00002 2.78674 R32 2.71257 0.00001 0.00003 -0.00001 0.00002 2.71259 R33 2.64608 0.00000 0.00000 -0.00001 -0.00001 2.64607 R34 2.64534 0.00000 0.00001 0.00000 0.00001 2.64535 R35 2.61839 0.00000 0.00001 0.00000 0.00002 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 -0.00001 0.00000 -0.00001 2.64502 R38 2.04821 0.00000 -0.00001 0.00000 -0.00001 2.04820 R39 2.64396 0.00001 0.00003 0.00000 0.00003 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 -0.00001 -0.00001 0.00000 -0.00001 2.63380 R44 2.63595 0.00000 -0.00001 -0.00001 -0.00002 2.63594 R45 2.61788 -0.00001 -0.00002 0.00000 -0.00002 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61719 -0.00001 -0.00001 0.00000 -0.00001 2.61718 R48 2.62749 -0.00001 -0.00002 0.00000 -0.00003 2.62746 R49 2.04688 0.00000 -0.00001 0.00000 -0.00001 2.04688 R50 2.61593 0.00002 0.00004 0.00000 0.00004 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00001 2.04731 A1 1.56331 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00001 0.00001 1.86068 A3 1.91276 0.00001 0.00003 0.00000 0.00004 1.91280 A4 2.11295 -0.00001 -0.00001 0.00000 -0.00001 2.11294 A5 2.25559 -0.00001 -0.00002 0.00000 -0.00002 2.25557 A6 1.78836 0.00000 0.00000 -0.00001 0.00000 1.78836 A7 1.78568 0.00001 0.00003 -0.00001 0.00002 1.78571 A8 1.95768 0.00000 -0.00001 0.00001 0.00000 1.95769 A9 2.00897 -0.00001 -0.00002 0.00001 -0.00001 2.00896 A10 2.12275 0.00000 0.00001 -0.00001 0.00001 2.12276 A11 2.15144 0.00001 0.00001 -0.00001 0.00000 2.15145 A12 1.92898 -0.00002 -0.00004 -0.00001 -0.00005 1.92893 A13 2.14436 0.00001 0.00000 0.00001 0.00001 2.14437 A14 2.20981 0.00001 0.00004 0.00000 0.00004 2.20985 A15 1.95449 0.00000 0.00000 0.00001 0.00001 1.95451 A16 1.90073 0.00000 -0.00005 -0.00001 -0.00006 1.90067 A17 1.86023 0.00000 0.00001 -0.00002 0.00000 1.86023 A18 1.93129 0.00000 0.00003 0.00001 0.00003 1.93133 A19 1.91788 0.00000 -0.00001 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00001 0.00001 0.00002 1.89711 A21 1.91356 0.00000 0.00000 -0.00002 -0.00002 1.91354 A22 1.92945 0.00000 -0.00001 0.00001 0.00000 1.92945 A23 1.86958 0.00001 0.00004 0.00000 0.00004 1.86962 A24 1.91504 0.00000 -0.00002 0.00001 0.00000 1.91504 A25 1.90809 0.00000 0.00000 0.00002 0.00002 1.90810 A26 1.92755 0.00000 -0.00002 -0.00002 -0.00004 1.92752 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92664 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91485 0.00000 -0.00001 0.00000 -0.00001 1.91485 A31 1.90223 0.00000 0.00001 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92534 0.00000 -0.00001 0.00000 -0.00001 1.92533 A35 1.92879 0.00000 -0.00002 0.00000 -0.00002 1.92877 A36 1.89867 0.00000 0.00001 0.00000 0.00001 1.89867 A37 1.89663 0.00000 0.00003 0.00000 0.00003 1.89666 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98476 0.00000 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-1.06446 D48 -0.02883 0.00000 -0.00001 0.00003 0.00003 -0.02880 D49 -3.13853 0.00000 0.00002 0.00003 0.00005 -3.13848 D50 2.04340 0.00000 0.00002 0.00002 0.00004 2.04344 D51 -1.06630 0.00000 0.00004 0.00002 0.00005 -1.06624 D52 -2.13105 0.00000 -0.00002 0.00004 0.00002 -2.13103 D53 1.04244 0.00000 0.00000 0.00004 0.00004 1.04248 D54 1.00698 0.00000 0.00002 0.00000 0.00002 1.00700 D55 3.10347 0.00000 0.00002 0.00000 0.00002 3.10348 D56 -1.08917 0.00000 -0.00001 0.00000 0.00000 -1.08917 D57 -1.13161 0.00000 0.00003 -0.00001 0.00002 -1.13159 D58 0.96487 0.00000 0.00003 -0.00001 0.00002 0.96489 D59 3.05542 0.00000 0.00001 0.00000 0.00000 3.05542 D60 3.08493 0.00000 0.00003 0.00000 0.00003 3.08496 D61 -1.10177 0.00000 0.00003 0.00000 0.00003 -1.10174 D62 0.98878 0.00000 0.00001 0.00000 0.00001 0.98879 D63 2.36968 0.00000 -0.00001 0.00007 0.00006 2.36973 D64 -0.78746 0.00000 -0.00002 0.00007 0.00004 -0.78742 D65 -1.76457 0.00000 -0.00002 0.00007 0.00005 -1.76452 D66 1.36147 0.00000 -0.00004 0.00007 0.00004 1.36151 D67 0.30965 0.00000 -0.00002 0.00007 0.00005 0.30970 D68 -2.84749 0.00000 -0.00003 0.00007 0.00004 -2.84745 D69 -0.01472 0.00000 0.00006 0.00005 0.00012 -0.01461 D70 3.13761 0.00000 0.00004 0.00005 0.00009 3.13770 D71 3.10438 0.00000 0.00005 0.00002 0.00007 3.10445 D72 -0.02648 0.00000 0.00003 0.00001 0.00005 -0.02643 D73 2.83200 0.00000 0.00002 -0.00004 -0.00002 2.83197 D74 -0.30742 0.00000 0.00005 -0.00007 -0.00002 -0.30745 D75 -0.32082 0.00000 0.00004 -0.00004 0.00000 -0.32082 D76 2.82294 0.00000 0.00007 -0.00007 0.00001 2.82295 D77 3.13252 0.00000 0.00004 -0.00002 0.00002 3.13255 D78 -0.02767 0.00000 0.00009 -0.00001 0.00008 -0.02759 D79 -0.01123 0.00000 0.00001 0.00001 0.00002 -0.01121 D80 3.11177 0.00000 0.00006 0.00001 0.00007 3.11184 D81 -3.13615 0.00000 -0.00006 0.00004 -0.00002 -3.13616 D82 -0.00108 0.00000 -0.00003 0.00003 0.00000 -0.00108 D83 0.00757 0.00000 -0.00003 0.00001 -0.00002 0.00756 D84 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D85 0.00727 0.00000 0.00001 -0.00003 -0.00002 0.00725 D86 3.13917 0.00000 0.00003 0.00000 0.00003 3.13920 D87 -3.11597 0.00000 -0.00005 -0.00003 -0.00007 -3.11604 D88 0.01593 0.00000 -0.00002 -0.00001 -0.00003 0.01590 D89 3.13798 0.00000 0.00001 0.00001 0.00002 3.13800 D90 0.00041 0.00000 0.00000 0.00001 0.00002 0.00043 D91 0.00606 0.00000 -0.00001 -0.00001 -0.00002 0.00604 D92 -3.13151 0.00000 -0.00002 -0.00001 -0.00003 -3.13154 D93 -3.14157 0.00000 -0.00003 0.00001 -0.00002 -3.14159 D94 0.00314 0.00000 0.00000 0.00002 0.00002 0.00317 D95 -0.00400 0.00000 -0.00002 0.00001 -0.00001 -0.00402 D96 3.14071 0.00000 0.00001 0.00002 0.00003 3.14074 D97 -0.00005 0.00000 0.00004 -0.00003 0.00001 -0.00004 D98 -3.13509 0.00000 0.00001 -0.00001 -0.00001 -3.13509 D99 3.13841 0.00000 0.00000 -0.00003 -0.00003 3.13838 D100 0.00337 0.00000 -0.00003 -0.00002 -0.00005 0.00333 D101 -3.10958 0.00000 -0.00006 -0.00001 -0.00007 -3.10965 D102 0.02720 0.00000 -0.00001 -0.00002 -0.00003 0.02716 D103 0.00183 0.00000 -0.00008 -0.00001 -0.00008 0.00174 D104 3.13860 0.00000 -0.00003 -0.00002 -0.00005 3.13855 D105 -0.02223 0.00000 0.00006 0.00001 0.00006 -0.02217 D106 3.10864 0.00000 0.00005 0.00001 0.00007 3.10871 D107 -3.13288 0.00000 0.00008 0.00000 0.00008 -3.13280 D108 -0.00201 0.00000 0.00007 0.00001 0.00008 -0.00193 D109 3.13915 0.00000 0.00003 -0.00002 0.00001 3.13916 D110 -0.00046 0.00000 0.00003 0.00000 0.00003 -0.00042 D111 0.00241 0.00000 -0.00002 0.00000 -0.00002 0.00239 D112 -3.13720 0.00000 -0.00002 0.00001 0.00000 -3.13720 D113 -3.14045 0.00000 0.00002 0.00002 0.00005 -3.14041 D114 0.00066 0.00000 -0.00005 0.00001 -0.00004 0.00062 D115 -0.00086 0.00000 0.00002 0.00000 0.00003 -0.00083 D116 3.14026 0.00000 -0.00005 -0.00001 -0.00006 3.14020 D117 0.00071 0.00000 -0.00003 0.00000 -0.00003 0.00068 D118 3.14123 0.00000 -0.00007 -0.00001 -0.00007 3.14115 D119 -3.14039 0.00000 0.00004 0.00001 0.00006 -3.14034 D120 0.00012 0.00000 0.00001 0.00001 0.00001 0.00013 D121 3.13180 0.00000 -0.00002 0.00000 -0.00002 3.13177 D122 0.00074 0.00000 -0.00002 -0.00001 -0.00002 0.00072 D123 -0.00874 0.00000 0.00001 0.00001 0.00002 -0.00872 D124 -3.13979 0.00000 0.00002 0.00000 0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000948 0.000006 NO RMS Displacement 0.000197 0.000004 NO Predicted change in Energy=-7.324043D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927504 6.677081 2 9 0 -2.007173 10.812344 2.835735 3 9 0 2.411727 9.469659 -0.000368 4 8 0 1.073007 8.393462 4.470969 5 7 0 1.117341 11.169529 5.084536 6 7 0 2.151641 10.906334 5.915083 7 7 0 2.700020 12.550477 4.462697 8 7 0 -0.511320 7.358246 6.486195 9 7 0 3.789678 4.281985 11.978806 10 6 0 3.071548 11.758993 5.503649 11 6 0 1.464460 12.145036 4.227358 12 6 0 -0.104858 10.396086 5.145253 13 6 0 -0.064494 9.169014 4.193315 14 6 0 -1.365170 8.319373 4.372065 15 6 0 -1.373670 7.104169 3.433435 16 6 0 -1.499325 7.859240 5.800262 17 6 0 -2.209239 7.235614 8.040440 18 6 0 -0.890895 7.007144 7.765286 19 6 0 2.997815 4.744373 11.268583 20 6 0 0.109738 6.429087 8.681402 21 6 0 -0.108390 6.398559 10.064212 22 6 0 0.832809 5.843739 10.916393 23 6 0 2.017518 5.316302 10.389716 24 6 0 2.251331 5.349061 9.010642 25 6 0 1.300685 5.902733 8.167403 26 6 0 0.062333 9.652427 2.751251 27 6 0 1.187815 9.325554 1.996950 28 6 0 1.313004 9.799823 0.701389 29 6 0 0.352628 10.600418 0.105726 30 6 0 -0.775868 10.932686 0.846867 31 6 0 -0.899440 10.457797 2.141289 32 1 0 4.042526 11.816254 5.974945 33 1 0 0.795218 12.524410 3.468651 34 1 0 0.904948 7.946729 5.320296 35 1 0 -2.219808 8.956923 4.135756 36 1 0 -2.757756 7.021964 8.945647 37 1 0 -1.011592 6.825668 10.485789 38 1 0 0.658193 5.825581 11.985942 39 1 0 3.170068 4.940567 8.605589 40 1 0 1.475551 5.924426 7.098258 41 1 0 1.961182 8.705568 2.429909 42 1 0 0.485078 10.954004 -0.909495 43 1 0 -1.559236 11.555968 0.432643 44 1 0 -0.946128 11.045183 4.900621 45 1 0 -0.210321 10.061340 6.177536 46 1 0 -0.494435 6.482339 3.614536 47 1 0 -2.270221 6.502729 3.599851 48 1 0 -1.364984 7.426586 2.389864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904070 0.000000 3 F 8.727921 5.419683 0.000000 4 O 4.649266 4.244113 4.789909 0.000000 5 N 5.471840 3.866171 5.515546 2.843409 0.000000 6 N 5.993364 5.175611 6.092967 3.092482 1.352351 7 N 7.660598 5.275015 5.430792 4.464081 2.190565 8 N 2.553184 5.243494 7.421440 2.764579 4.375279 9 N 9.348877 12.642974 13.126740 8.980654 10.104978 10 C 7.268757 5.814407 5.997551 4.048135 2.083758 11 C 6.607330 3.970507 5.092016 3.779801 1.344195 12 C 4.096486 3.020919 5.802490 2.419200 1.447644 13 C 4.035594 2.884018 4.879451 1.404451 2.488588 14 C 2.848891 2.997896 5.891203 2.441307 3.846279 15 C 3.717665 3.809085 5.631676 2.953808 5.045633 16 C 1.733277 4.215110 7.178933 2.944368 4.279862 17 C 1.718020 6.318448 9.539334 4.985466 5.939629 18 C 2.539625 6.326618 8.790715 4.078150 5.342741 19 C 8.191637 11.531830 12.233605 7.951621 9.113793 20 C 3.986093 7.606976 9.482477 4.744934 6.035271 21 C 4.704333 8.679733 10.820278 6.054725 7.004409 22 C 6.078644 9.901998 11.611027 6.935579 7.902882 23 C 6.760648 10.171886 11.196412 6.737401 7.950819 24 C 6.292524 9.279644 9.909761 5.591551 7.111826 25 C 4.975506 7.966988 8.981641 4.463092 6.105475 26 C 5.265166 2.373900 3.622770 2.358790 2.976384 27 C 6.429353 3.622438 2.346914 2.646271 3.596998 28 C 7.599692 4.074826 1.344865 4.030532 4.596341 29 C 7.843454 3.614765 2.351544 4.944184 5.069243 30 C 6.923710 2.342261 3.608187 4.795843 4.647383 31 C 5.599856 1.354634 4.065333 3.685029 3.638224 32 H 8.069241 6.889219 6.623473 4.774463 3.125346 33 H 6.765754 3.344420 4.896805 4.259876 2.133203 34 H 4.127285 4.781762 5.735780 0.974254 3.238384 35 H 2.848810 2.275490 6.230692 3.357453 4.114896 36 H 2.453913 7.229203 10.618190 6.048016 6.864900 37 H 4.432369 8.683783 11.343249 6.556034 7.250863 38 H 6.777358 10.756313 12.650131 7.952414 8.740594 39 H 7.114995 9.724856 9.754500 5.780591 7.443888 40 H 4.914956 7.361400 7.989718 3.627785 5.629786 41 H 6.571668 4.511213 2.587097 2.247708 3.718900 42 H 8.877623 4.500903 2.596491 5.987607 6.031137 43 H 7.363027 2.555088 4.506521 5.765261 5.380847 44 H 4.130983 2.333193 6.146313 3.360526 2.075377 45 H 3.541972 3.867857 6.737339 2.709450 2.045830 46 H 4.208328 4.652295 5.517009 2.615864 5.169958 47 H 3.467217 4.384729 6.609454 3.938387 5.954736 48 H 4.613163 3.474847 4.914356 3.348082 5.237635 6 7 8 9 10 6 N 0.000000 7 N 2.261272 0.000000 8 N 4.472858 6.431681 0.000000 9 N 9.128740 11.227074 7.624351 0.000000 10 C 1.320051 1.359434 5.759246 9.917107 0.000000 11 C 2.203409 1.321505 5.649727 11.283578 2.088224 12 C 2.438192 3.602031 3.345416 9.962282 3.474985 13 C 3.300610 4.376003 2.955644 9.967524 4.273141 14 C 4.630468 5.868239 2.474343 10.036705 5.726774 15 C 5.748291 6.878706 3.182380 10.375367 6.761149 16 C 4.756839 6.436714 1.302940 8.885083 6.015724 17 C 6.083470 8.071483 2.305135 7.760260 7.401553 18 C 5.280526 7.384464 1.379646 6.862069 6.587566 19 C 8.206445 10.360696 6.482097 1.159856 9.079911 20 C 5.645143 7.872640 2.463328 5.387473 6.875925 21 C 6.530165 8.781243 3.726333 4.831199 7.723017 22 C 7.237561 9.492997 4.871044 3.508684 8.324661 23 C 7.161620 9.377028 5.079571 2.595296 8.154318 24 C 6.362052 8.529098 4.247575 3.509296 7.352481 25 C 5.552756 7.737926 2.868509 4.832048 6.672880 26 C 3.993410 4.276112 4.420651 11.308515 4.590065 27 C 4.333543 4.332066 5.187551 11.482365 4.665513 28 C 5.395394 4.861825 6.538611 12.796897 5.476543 29 C 6.089225 5.319415 7.208916 13.881856 6.154055 30 C 5.853017 5.270035 6.681962 13.747584 6.096803 31 C 4.873582 4.767007 5.351267 12.526181 5.363518 32 H 2.099282 2.151348 6.393178 9.637192 1.080831 33 H 3.231576 2.148739 6.123877 12.219946 3.147819 34 H 3.266080 5.015203 1.926511 8.129438 4.388751 35 H 5.106444 6.101248 3.316514 10.930800 6.141757 36 H 6.955201 8.969315 3.347905 7.718576 8.262420 37 H 6.895595 9.100942 4.065792 5.634857 8.113658 38 H 8.056039 10.295266 5.827867 3.491266 9.113165 39 H 6.623172 8.677283 4.887701 3.492311 7.491507 40 H 5.164922 7.235334 2.525493 5.645577 6.255570 41 H 4.126268 4.411511 4.937813 10.681428 4.472605 42 H 7.025280 6.026204 8.283629 14.884371 6.961770 43 H 6.652051 5.947407 7.440732 14.657270 6.870261 44 H 3.262603 3.968890 4.036906 10.875173 4.124911 45 H 2.522254 4.196018 2.737260 9.113488 3.755905 46 H 5.644995 6.909864 3.002319 9.651745 6.642896 47 H 6.656192 7.875472 3.486634 10.576434 7.732222 48 H 6.074740 6.861134 4.184894 11.331675 6.938892 11 12 13 14 15 11 C 0.000000 12 C 2.522721 0.000000 13 C 3.345979 1.553551 0.000000 14 C 4.760614 2.549302 1.563840 0.000000 15 C 5.839147 3.921341 2.560261 1.535519 0.000000 16 C 5.442986 2.968023 2.521215 1.506475 2.487527 17 C 7.220671 4.774841 4.810232 3.917137 4.684010 18 C 6.668026 4.355152 4.256241 3.668901 4.359749 19 C 10.329561 8.891771 8.889015 8.909445 9.277287 20 C 7.371964 5.318598 5.261224 4.931422 5.495215 21 C 8.340547 6.338485 6.491901 6.137554 6.787196 22 C 9.211325 7.410069 7.553964 7.334037 7.902651 23 C 9.214778 7.603491 7.587724 7.528157 7.942699 24 C 8.347708 6.779772 6.569758 6.589251 6.879409 25 C 7.383572 5.594566 5.322188 5.229869 5.568310 26 C 3.218378 2.512415 1.526212 2.538078 3.003514 27 C 3.605653 3.567752 2.533141 3.629229 3.682288 28 C 4.237384 4.702530 3.806438 4.778934 4.684959 29 C 4.539810 5.064374 4.351011 5.133775 5.126159 30 C 4.232799 4.383413 3.849065 4.427606 4.658888 31 C 3.575820 3.107888 2.562988 3.125080 3.625100 32 H 3.131865 4.461621 5.200933 6.636308 7.615654 33 H 1.080485 2.854977 3.538775 4.813083 5.838177 34 H 4.374169 2.655126 1.924548 2.488260 3.076077 35 H 4.873016 2.750143 2.166488 1.092117 2.154507 36 H 8.144644 5.732849 5.869254 4.953809 5.683919 37 H 8.578722 6.487786 6.781113 6.303475 7.067132 38 H 10.038984 8.262371 8.510337 8.263420 8.883052 39 H 8.601301 7.243049 6.914501 7.064520 7.216503 40 H 6.851144 5.129100 4.619284 4.608427 4.789653 41 H 3.912480 3.807817 2.725390 3.871141 3.833116 42 H 5.363302 6.108950 5.433865 6.185432 6.094031 43 H 4.887700 5.066482 4.698347 5.102181 5.371936 44 H 2.733842 1.090370 2.190336 2.808026 4.226939 45 H 3.309060 1.090315 2.180515 2.761857 4.198610 46 H 6.023202 4.220459 2.781736 2.169498 1.092027 47 H 6.795383 4.715431 3.510912 2.171549 1.092350 48 H 5.800510 4.242407 2.824848 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431314 0.000000 18 C 2.226561 1.365994 0.000000 19 C 7.734933 6.613666 5.702217 0.000000 20 C 3.596580 2.537513 1.474681 4.227617 0.000000 21 C 4.716944 3.034778 2.503548 3.719589 1.400241 22 C 5.972929 4.411629 3.775466 2.453547 2.420877 23 C 6.316471 5.202723 4.266784 1.435440 2.792177 24 C 5.538497 4.939337 3.764801 2.453810 2.421007 25 C 4.155879 3.756628 2.486854 3.720129 1.399857 26 C 3.866622 6.243121 5.748627 10.259190 6.749731 27 C 4.882211 7.240967 6.555132 10.498880 7.364352 28 C 6.137879 8.534813 7.909163 11.834768 8.745875 29 C 6.585707 8.991372 8.551423 12.880204 9.539456 30 C 5.874145 8.214036 7.955352 12.694410 9.080013 31 C 4.527742 6.848213 6.598214 11.451607 7.747389 32 H 6.811798 8.020792 7.118392 8.895252 7.198146 33 H 5.697820 7.609164 7.193349 11.234738 8.049573 34 H 2.453273 4.195596 3.175822 7.072290 3.772616 35 H 2.120044 4.267269 4.329104 9.790117 5.699092 36 H 3.489718 1.079776 2.208765 6.611357 2.940042 37 H 4.822895 2.753569 2.729219 4.584746 2.161127 38 H 6.859539 5.077138 4.648623 2.675340 3.403675 39 H 6.179947 5.875677 4.633387 2.675761 3.403978 40 H 3.778648 4.023008 2.686497 4.593628 2.150924 41 H 4.904147 7.143615 6.283728 9.741038 6.905895 42 H 7.650899 10.059180 9.629269 13.898882 10.611365 43 H 6.517724 8.773058 8.654833 13.586100 9.854563 44 H 3.356429 5.095756 4.951274 9.788044 6.059497 45 H 2.579363 3.930752 3.508881 8.030008 4.423239 46 H 2.771832 4.805892 4.202537 8.590737 5.103037 47 H 2.697445 4.501074 4.416766 9.468551 5.611754 48 H 3.440357 5.716490 5.412565 10.249875 6.538598 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407638 1.399683 0.000000 24 C 2.789218 2.426684 1.399138 0.000000 25 C 2.414378 2.789145 2.407577 1.386121 0.000000 26 C 8.006011 9.042637 8.998383 7.905102 6.702868 27 C 8.679180 9.581520 9.338150 8.132369 7.057120 28 C 10.062376 10.964830 10.698691 9.472772 8.421926 29 C 10.818485 11.820621 11.681361 10.510916 9.378577 30 C 10.293846 11.396515 11.419840 10.343501 9.121554 31 C 8.937331 10.064426 10.147915 9.122201 7.867860 32 H 7.956358 8.389941 8.114200 7.365352 6.877085 33 H 9.046767 10.005080 10.067372 9.182568 8.135133 34 H 5.091996 5.978634 5.818589 4.709488 3.527116 35 H 6.793373 8.061478 8.385767 7.534737 6.162478 36 H 2.942611 4.261949 5.272368 5.281456 4.281272 37 H 1.084400 2.133406 3.385695 3.873383 3.401962 38 H 2.146857 1.083862 2.157561 3.408456 3.872981 39 H 3.873192 3.408565 2.157002 1.083981 2.147642 40 H 3.395667 3.872697 3.390758 2.142450 1.083568 41 H 8.239418 9.026832 8.651522 7.392994 6.419578 42 H 11.896492 12.887488 12.720229 11.530140 10.419723 43 H 11.021386 12.176225 12.282912 11.252918 9.998237 44 H 6.996827 8.149180 8.469560 7.717630 6.493445 45 H 5.341592 6.429077 6.724665 6.024267 4.851466 46 H 6.461762 7.448926 7.319332 6.159667 4.928184 47 H 6.817061 7.974638 8.117548 7.145071 5.828713 48 H 7.844201 8.946362 8.938247 7.824867 6.542774 26 27 28 29 30 26 C 0.000000 27 C 1.393745 0.000000 28 C 2.405792 1.385309 0.000000 29 C 2.825201 2.428898 1.384951 0.000000 30 C 2.443014 2.785967 2.380741 1.390395 0.000000 31 C 1.394877 2.378958 2.720505 2.394062 1.384311 32 H 5.560242 5.493397 6.271098 7.038561 7.091882 33 H 3.049601 3.542981 3.917807 3.899601 3.446105 34 H 3.196780 3.609128 4.993473 5.876978 5.634949 35 H 2.758396 4.040083 4.998611 5.055655 4.099437 36 H 7.296766 8.316156 9.604967 10.031153 9.209335 37 H 8.304635 9.118509 10.487318 11.129041 10.480075 38 H 10.013956 10.597654 11.981841 12.807497 12.337667 39 H 8.132215 8.175057 9.462422 10.593374 10.567576 40 H 5.898445 6.137899 7.480980 8.486540 8.320543 41 H 2.146026 1.081634 2.145999 3.402900 3.867495 42 H 3.908180 3.404866 2.147683 1.083161 2.162232 43 H 3.410117 3.868862 3.377282 2.162216 1.083387 44 H 2.752555 3.992761 4.928301 4.987545 4.058887 45 H 3.461356 4.469169 5.690088 6.121634 5.430941 46 H 3.332373 3.678372 4.770636 5.476116 5.248312 47 H 4.010178 4.742958 5.666694 5.989934 5.425544 48 H 2.668746 3.205814 3.956618 4.270912 3.875646 31 32 33 34 35 31 C 0.000000 32 H 6.400418 0.000000 33 H 2.984065 4.162692 0.000000 34 H 4.434790 5.024559 4.939210 0.000000 35 H 2.823808 7.125673 4.718301 3.491092 0.000000 36 H 7.845864 8.834824 8.538034 5.235815 5.212343 37 H 9.101408 8.414141 9.218484 5.622474 6.806244 38 H 10.990943 9.136408 10.836850 6.999356 8.928248 39 H 9.422733 7.413268 9.462702 4.996092 8.072255 40 H 7.124856 6.524173 7.562849 2.752534 5.623890 41 H 3.367011 5.155157 4.125774 3.169512 4.522584 42 H 3.386797 7.797078 4.661600 6.930389 6.062944 43 H 2.135599 7.884454 3.962156 6.556521 4.572136 44 H 2.821546 5.160948 2.696467 3.633597 2.562832 45 H 4.113801 4.605158 3.796825 2.539738 3.070284 46 H 4.258961 7.389601 6.179895 2.648080 3.061396 47 H 4.432720 8.586349 6.758311 3.889314 2.512529 48 H 3.076810 7.833464 5.640750 3.743070 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336591 0.000000 38 H 4.726883 2.457400 0.000000 39 H 6.291817 4.957322 4.303435 0.000000 40 H 4.747454 4.298079 4.956541 2.472128 0.000000 41 H 8.219352 8.790257 10.065280 7.333189 5.455646 42 H 11.095077 12.212112 13.878868 11.571837 9.507986 43 H 9.719305 11.123911 13.085604 11.529393 9.238757 44 H 5.985860 7.000192 8.945382 8.242342 6.075878 45 H 4.836286 5.447261 7.241101 6.598848 4.561135 46 H 5.816748 6.899235 8.475866 6.380929 4.040845 47 H 5.393035 7.007465 8.908459 7.556091 5.157915 48 H 6.714301 8.125884 9.936860 8.085928 5.700360 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950475 2.518515 0.000000 44 H 4.475564 5.984489 4.538682 0.000000 45 H 4.538530 7.176799 6.087470 1.771968 0.000000 46 H 3.517975 6.436000 6.082759 4.762099 4.411229 47 H 4.911826 6.909394 6.005991 4.907047 4.852974 48 H 3.563816 5.172154 4.573865 4.424205 4.756221 46 47 48 46 H 0.000000 47 H 1.775964 0.000000 48 H 1.774621 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319182 0.0729732 0.0655461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4748269198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4323710298 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000111 0.000011 -0.000008 Rot= 1.000000 0.000000 0.000000 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3245 386. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3661 3511. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001367 0.000003674 0.000003778 2 9 0.000002227 0.000001324 0.000000527 3 9 -0.000001797 -0.000001523 -0.000000417 4 8 0.000001535 -0.000003572 -0.000002567 5 7 0.000001444 0.000001306 -0.000008456 6 7 0.000000520 0.000002274 0.000000239 7 7 -0.000006108 -0.000004089 -0.000004339 8 7 0.000005736 -0.000005274 -0.000001325 9 7 -0.000001112 -0.000000748 -0.000004324 10 6 0.000007902 -0.000004116 0.000002578 11 6 0.000001524 0.000000162 0.000000942 12 6 -0.000000765 0.000003133 0.000000629 13 6 0.000001098 -0.000001021 0.000001599 14 6 0.000000288 0.000001369 0.000000293 15 6 -0.000002593 0.000002810 0.000000422 16 6 -0.000003823 0.000002331 0.000001191 17 6 0.000000566 -0.000002386 0.000000085 18 6 -0.000003030 0.000005330 0.000001795 19 6 0.000001201 -0.000006770 0.000001844 20 6 -0.000000038 -0.000000885 -0.000003275 21 6 -0.000000153 0.000000171 0.000003522 22 6 -0.000001412 -0.000001425 -0.000000457 23 6 -0.000000240 0.000000413 -0.000002839 24 6 0.000000536 -0.000001684 -0.000000795 25 6 -0.000001277 -0.000000912 -0.000002822 26 6 0.000001584 0.000002390 0.000001027 27 6 0.000001542 -0.000000491 -0.000000924 28 6 -0.000000522 0.000001650 -0.000001256 29 6 -0.000001211 0.000001542 0.000001084 30 6 -0.000000891 0.000001044 0.000002342 31 6 -0.000004374 0.000003599 -0.000001897 32 1 0.000004423 -0.000001933 0.000000422 33 1 0.000004323 -0.000001818 0.000005107 34 1 -0.000002020 0.000000096 0.000001030 35 1 0.000000593 0.000001983 0.000001342 36 1 -0.000000639 0.000000801 0.000001754 37 1 0.000001358 0.000000542 0.000000252 38 1 0.000000724 -0.000000843 0.000000178 39 1 -0.000000534 -0.000001500 -0.000002122 40 1 -0.000000976 -0.000001327 -0.000001274 41 1 -0.000001372 -0.000000925 -0.000000624 42 1 -0.000000978 0.000000372 0.000000370 43 1 0.000000353 0.000001466 0.000001096 44 1 0.000000286 0.000000759 0.000001289 45 1 -0.000000689 -0.000000743 0.000000635 46 1 -0.000000299 -0.000000384 0.000000712 47 1 -0.000002155 0.000002148 0.000000963 48 1 -0.000002121 0.000001680 0.000000666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008456 RMS 0.000002341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005982 RMS 0.000001370 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 DE= -5.94D-09 DEPred=-7.32D-09 R= 8.11D-01 Trust test= 8.11D-01 RLast= 6.61D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00189 0.00307 0.00344 0.00564 Eigenvalues --- 0.00666 0.00869 0.00982 0.01147 0.01423 Eigenvalues --- 0.01490 0.01610 0.01811 0.01866 0.01909 Eigenvalues --- 0.01991 0.02042 0.02107 0.02144 0.02162 Eigenvalues --- 0.02168 0.02189 0.02220 0.02235 0.02275 Eigenvalues --- 0.02312 0.02373 0.02428 0.02462 0.02563 Eigenvalues --- 0.02795 0.03292 0.03565 0.04267 0.04487 Eigenvalues --- 0.04693 0.04832 0.05159 0.05423 0.05506 Eigenvalues --- 0.05705 0.05773 0.05887 0.06474 0.07078 Eigenvalues --- 0.07797 0.08098 0.08302 0.09326 0.10743 Eigenvalues --- 0.11090 0.13446 0.14047 0.14240 0.14368 Eigenvalues --- 0.14625 0.15031 0.15320 0.15507 0.15775 Eigenvalues --- 0.15839 0.15922 0.16029 0.16099 0.16256 Eigenvalues --- 0.17295 0.17709 0.18127 0.19328 0.19890 Eigenvalues --- 0.20804 0.21531 0.21687 0.22053 0.22334 Eigenvalues --- 0.22507 0.22830 0.23192 0.23450 0.23684 Eigenvalues --- 0.24716 0.24808 0.25650 0.26356 0.27176 Eigenvalues --- 0.28123 0.28233 0.29295 0.30274 0.30725 Eigenvalues --- 0.31587 0.32163 0.32905 0.33640 0.34247 Eigenvalues --- 0.34466 0.34481 0.34614 0.34777 0.35147 Eigenvalues --- 0.35287 0.35321 0.35481 0.35533 0.35567 Eigenvalues --- 0.35729 0.35843 0.35884 0.36172 0.36516 Eigenvalues --- 0.36569 0.37133 0.38822 0.40389 0.41274 Eigenvalues --- 0.41605 0.41980 0.43227 0.43924 0.44856 Eigenvalues --- 0.45831 0.46013 0.46735 0.47121 0.47736 Eigenvalues --- 0.48178 0.48603 0.48915 0.49572 0.49824 Eigenvalues --- 0.50417 0.52025 0.53690 0.54828 0.60255 Eigenvalues --- 0.62118 0.66031 1.26521 Eigenvalue 1 is 1.81D-09 Eigenvector: D19 D18 D65 D67 D63 1 0.29540 0.26897 -0.25142 -0.24427 -0.23883 D17 D32 D30 D31 D35 1 0.23431 0.21625 0.19534 0.18472 0.18199 En-DIIS/RFO-DIIS IScMMF= 0 using points: 134 133 132 131 130 RFO step: Lambda=-9.38261428D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04602 0.02050 0.16939 0.52997 0.23412 Iteration 1 RMS(Cart)= 0.00007823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 -0.00001 -0.00001 3.27541 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55989 0.00000 -0.00001 0.00000 -0.00001 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84107 0.00000 0.00000 0.00000 0.00001 1.84108 R7 2.55557 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54016 -0.00001 -0.00001 0.00000 -0.00001 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49453 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49728 0.00000 -0.00001 0.00000 -0.00001 2.49727 R13 2.46220 0.00000 0.00001 0.00000 0.00001 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00001 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00001 0.00000 0.00001 2.04248 R17 2.04182 -0.00001 -0.00001 0.00000 -0.00001 2.04181 R18 2.93579 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 -0.00001 2.95522 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00001 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06363 0.00000 0.00001 0.00000 0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00001 0.00000 0.00000 2.71259 R33 2.64607 0.00000 0.00001 0.00000 0.00001 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00001 0.00000 0.00001 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86068 0.00000 -0.00001 0.00000 -0.00001 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00001 0.00000 0.00001 1.78837 A7 1.78571 0.00000 0.00001 0.00000 0.00001 1.78572 A8 1.95769 0.00000 -0.00001 0.00000 -0.00001 1.95768 A9 2.00896 -0.00001 -0.00001 0.00000 -0.00002 2.00894 A10 2.12276 0.00000 0.00001 0.00000 0.00001 2.12276 A11 2.15145 0.00000 0.00001 0.00000 0.00001 2.15145 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 -0.00001 0.00000 -0.00001 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 -0.00001 0.00000 -0.00002 1.95449 A16 1.90067 0.00000 0.00001 0.00000 0.00001 1.90068 A17 1.86023 0.00000 0.00002 0.00000 0.00002 1.86025 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91787 0.00000 0.00000 -0.00001 -0.00001 1.91787 A20 1.89711 0.00000 -0.00001 0.00000 -0.00001 1.89710 A21 1.91354 0.00000 0.00002 0.00000 0.00001 1.91355 A22 1.92945 0.00000 -0.00001 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00001 0.00001 1.86963 A24 1.91504 0.00000 -0.00001 0.00000 -0.00001 1.91502 A25 1.90810 0.00000 -0.00002 0.00000 -0.00002 1.90809 A26 1.92752 0.00000 0.00002 -0.00001 0.00001 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00001 0.00001 1.92664 A29 1.88490 0.00000 0.00000 0.00000 -0.00001 1.88489 A30 1.91485 0.00000 0.00000 0.00000 -0.00001 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14635 0.00000 0.00001 0.00000 0.00001 2.14636 A41 2.15198 0.00000 -0.00001 0.00000 -0.00002 2.15196 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10975 0.00000 0.00000 -0.00001 -0.00001 2.10974 A44 2.24727 0.00000 0.00001 0.00001 0.00001 2.24728 A45 1.99294 0.00000 0.00001 0.00000 0.00000 1.99294 A46 2.08177 0.00000 -0.00001 0.00000 -0.00001 2.08175 A47 2.20843 0.00000 0.00000 0.00001 0.00001 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07938 0.00000 0.00000 0.00000 0.00000 2.07938 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09288 0.00000 -0.00001 0.00000 -0.00001 2.09287 A59 2.09845 0.00000 0.00001 0.00000 0.00000 2.09845 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09959 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00000 0.00001 2.08526 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 -0.00001 0.00000 2.13975 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08326 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05168 0.00000 0.00000 0.00000 0.00001 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14147 0.00000 0.00002 0.00001 0.00003 3.14149 A85 3.14194 0.00000 -0.00004 0.00000 -0.00004 3.14190 D1 0.00026 0.00000 -0.00001 0.00001 0.00000 0.00026 D2 3.12765 0.00000 -0.00002 -0.00001 -0.00003 3.12761 D3 0.00804 0.00000 0.00004 -0.00001 0.00003 0.00806 D4 -3.11308 0.00000 0.00000 0.00000 0.00001 -3.11308 D5 1.26403 0.00000 0.00002 0.00002 0.00004 1.26407 D6 -0.84944 0.00000 0.00003 0.00001 0.00004 -0.84940 D7 -2.95044 0.00000 0.00001 0.00002 0.00003 -2.95041 D8 0.00511 0.00000 -0.00002 0.00000 -0.00002 0.00509 D9 3.08668 0.00000 -0.00003 -0.00003 -0.00006 3.08662 D10 -0.00613 0.00000 0.00002 0.00000 0.00002 -0.00611 D11 -3.14022 0.00000 0.00003 0.00000 0.00003 -3.14019 D12 -3.08133 0.00000 0.00003 0.00003 0.00006 -3.08126 D13 0.06776 0.00000 0.00004 0.00004 0.00007 0.06783 D14 -1.58284 0.00000 -0.00002 0.00000 -0.00002 -1.58286 D15 2.55870 0.00000 -0.00001 0.00000 -0.00002 2.55869 D16 0.51499 0.00000 -0.00002 -0.00001 -0.00003 0.51496 D17 1.48572 0.00000 -0.00003 -0.00004 -0.00007 1.48566 D18 -0.65592 0.00000 -0.00002 -0.00004 -0.00007 -0.65598 D19 -2.69963 0.00000 -0.00003 -0.00005 -0.00008 -2.69971 D20 -0.00263 0.00000 0.00001 0.00001 0.00002 -0.00261 D21 3.13200 0.00000 0.00000 0.00000 -0.00001 3.13200 D22 -0.00086 0.00000 0.00000 -0.00001 -0.00001 -0.00087 D23 -3.13537 0.00000 0.00002 0.00000 0.00002 -3.13535 D24 0.00415 0.00000 -0.00001 0.00000 -0.00001 0.00414 D25 3.13790 0.00000 -0.00002 0.00000 -0.00002 3.13788 D26 -0.00850 0.00000 -0.00001 -0.00001 -0.00002 -0.00853 D27 -3.13584 0.00000 -0.00001 0.00002 0.00001 -3.13583 D28 0.01510 0.00000 0.00004 0.00000 0.00004 0.01515 D29 -3.13635 0.00000 0.00004 0.00001 0.00005 -3.13631 D30 0.95243 0.00000 0.00001 -0.00003 -0.00002 0.95241 D31 3.07459 0.00000 0.00001 -0.00003 -0.00002 3.07457 D32 -1.09229 0.00000 0.00001 -0.00004 -0.00003 -1.09232 D33 3.07657 0.00000 0.00001 -0.00003 -0.00002 3.07656 D34 -1.08445 0.00000 0.00001 -0.00003 -0.00002 -1.08447 D35 1.03185 0.00000 0.00001 -0.00004 -0.00003 1.03182 D36 -1.11144 0.00000 0.00000 -0.00003 -0.00003 -1.11147 D37 1.01072 0.00000 -0.00001 -0.00002 -0.00003 1.01068 D38 3.12702 0.00000 0.00000 -0.00003 -0.00004 3.12698 D39 -1.04220 0.00000 -0.00002 -0.00002 -0.00004 -1.04224 D40 1.08959 0.00000 -0.00002 -0.00002 -0.00004 1.08955 D41 -3.13048 0.00000 -0.00002 -0.00002 -0.00004 -3.13051 D42 3.12840 0.00000 -0.00002 -0.00002 -0.00005 3.12835 D43 -1.02300 0.00000 -0.00003 -0.00002 -0.00005 -1.02304 D44 1.04012 0.00000 -0.00003 -0.00002 -0.00005 1.04008 D45 1.02381 0.00000 -0.00001 -0.00002 -0.00002 1.02379 D46 -3.12758 0.00000 -0.00001 -0.00002 -0.00003 -3.12760 D47 -1.06446 0.00000 -0.00001 -0.00001 -0.00002 -1.06448 D48 -0.02880 0.00000 -0.00003 -0.00002 -0.00005 -0.02885 D49 -3.13848 0.00000 -0.00003 -0.00002 -0.00005 -3.13853 D50 2.04344 0.00000 -0.00002 -0.00002 -0.00004 2.04339 D51 -1.06624 0.00000 -0.00002 -0.00002 -0.00003 -1.06628 D52 -2.13103 0.00000 -0.00004 -0.00002 -0.00006 -2.13109 D53 1.04248 0.00000 -0.00003 -0.00002 -0.00005 1.04242 D54 1.00700 0.00000 0.00000 0.00000 0.00001 1.00701 D55 3.10348 0.00000 0.00000 0.00000 0.00000 3.10348 D56 -1.08917 0.00000 0.00000 0.00000 0.00000 -1.08917 D57 -1.13159 0.00000 0.00001 0.00000 0.00000 -1.13159 D58 0.96489 0.00000 0.00001 -0.00001 0.00000 0.96489 D59 3.05542 0.00000 0.00000 0.00000 0.00000 3.05542 D60 3.08496 0.00000 0.00000 0.00000 0.00000 3.08496 D61 -1.10174 0.00000 0.00000 -0.00001 0.00000 -1.10174 D62 0.98879 0.00000 0.00000 0.00000 0.00000 0.98879 D63 2.36973 0.00000 -0.00007 0.00005 -0.00002 2.36972 D64 -0.78742 0.00000 -0.00008 0.00003 -0.00005 -0.78747 D65 -1.76452 0.00000 -0.00007 0.00006 -0.00002 -1.76454 D66 1.36151 0.00000 -0.00008 0.00003 -0.00005 1.36146 D67 0.30970 0.00000 -0.00007 0.00005 -0.00001 0.30969 D68 -2.84745 0.00000 -0.00007 0.00003 -0.00005 -2.84750 D69 -0.01461 0.00000 -0.00005 0.00001 -0.00005 -0.01465 D70 3.13770 0.00000 -0.00005 0.00000 -0.00005 3.13765 D71 3.10445 0.00000 -0.00002 0.00000 -0.00002 3.10443 D72 -0.02643 0.00000 -0.00001 -0.00001 -0.00002 -0.02645 D73 2.83197 0.00000 0.00003 0.00000 0.00003 2.83201 D74 -0.30745 0.00000 0.00006 0.00000 0.00006 -0.30738 D75 -0.32082 0.00000 0.00003 0.00001 0.00003 -0.32078 D76 2.82295 0.00000 0.00006 0.00001 0.00006 2.82301 D77 3.13255 0.00000 0.00002 0.00001 0.00003 3.13257 D78 -0.02759 0.00000 0.00001 0.00000 0.00002 -0.02758 D79 -0.01121 0.00000 -0.00001 0.00001 0.00000 -0.01121 D80 3.11184 0.00000 -0.00001 0.00000 -0.00001 3.11183 D81 -3.13616 0.00000 -0.00004 0.00000 -0.00004 -3.13621 D82 -0.00108 0.00000 -0.00003 -0.00001 -0.00004 -0.00112 D83 0.00756 0.00000 -0.00001 0.00000 -0.00002 0.00754 D84 -3.14055 0.00000 0.00000 -0.00001 -0.00001 -3.14055 D85 0.00725 0.00000 0.00003 -0.00001 0.00002 0.00727 D86 3.13920 0.00000 0.00001 0.00000 0.00000 3.13920 D87 -3.11604 0.00000 0.00003 0.00000 0.00003 -3.11602 D88 0.01590 0.00000 0.00001 0.00000 0.00001 0.01591 D89 3.13800 0.00000 -0.00001 0.00001 -0.00001 3.13799 D90 0.00043 0.00000 -0.00001 0.00000 -0.00001 0.00041 D91 0.00604 0.00000 0.00001 0.00000 0.00001 0.00605 D92 -3.13154 0.00000 0.00001 0.00000 0.00000 -3.13153 D93 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14158 D94 0.00317 0.00000 -0.00002 0.00000 -0.00002 0.00315 D95 -0.00402 0.00000 -0.00001 0.00001 -0.00001 -0.00402 D96 3.14074 0.00000 -0.00002 0.00000 -0.00001 3.14073 D97 -0.00004 0.00000 0.00003 -0.00001 0.00002 -0.00002 D98 -3.13509 0.00000 0.00001 0.00000 0.00001 -3.13508 D99 3.13838 0.00000 0.00003 0.00000 0.00003 3.13841 D100 0.00333 0.00000 0.00002 0.00000 0.00002 0.00335 D101 -3.10965 0.00000 0.00001 0.00000 0.00000 -3.10964 D102 0.02716 0.00000 0.00002 0.00000 0.00001 0.02718 D103 0.00174 0.00000 0.00001 -0.00001 0.00000 0.00174 D104 3.13855 0.00000 0.00002 -0.00001 0.00001 3.13856 D105 -0.02217 0.00000 0.00000 0.00000 0.00000 -0.02216 D106 3.10871 0.00000 -0.00001 0.00001 0.00000 3.10871 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00193 0.00000 -0.00001 0.00001 0.00001 -0.00192 D109 3.13916 0.00000 0.00002 0.00000 0.00002 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00239 0.00000 0.00000 0.00000 0.00001 0.00240 D112 -3.13720 0.00000 -0.00001 0.00000 -0.00001 -3.13721 D113 -3.14041 0.00000 -0.00002 0.00000 -0.00002 -3.14042 D114 0.00062 0.00000 -0.00001 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00082 D116 3.14020 0.00000 0.00001 0.00001 0.00002 3.14021 D117 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D118 3.14115 0.00000 0.00001 0.00000 0.00000 3.14116 D119 -3.14034 0.00000 -0.00001 0.00000 -0.00001 -3.14035 D120 0.00013 0.00000 -0.00001 0.00000 -0.00001 0.00013 D121 3.13177 0.00000 0.00000 0.00000 -0.00001 3.13177 D122 0.00072 0.00000 0.00000 -0.00001 0.00000 0.00071 D123 -0.00872 0.00000 -0.00001 0.00000 -0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-1.414769D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992921 7.927574 6.677142 2 9 0 -2.007209 10.812266 2.835668 3 9 0 2.411831 9.469698 -0.000271 4 8 0 1.072973 8.393484 4.471044 5 7 0 1.117314 11.169555 5.084538 6 7 0 2.151572 10.906384 5.915148 7 7 0 2.700090 12.550350 4.462626 8 7 0 -0.511363 7.358221 6.486199 9 7 0 3.789808 4.282065 11.978692 10 6 0 3.071554 11.758939 5.503662 11 6 0 1.464516 12.144967 4.227293 12 6 0 -0.104907 10.396147 5.145241 13 6 0 -0.064516 9.169039 4.193344 14 6 0 -1.365199 8.319417 4.372100 15 6 0 -1.373718 7.104212 3.433474 16 6 0 -1.499362 7.859280 5.800298 17 6 0 -2.209270 7.235600 8.040465 18 6 0 -0.890933 7.007117 7.765295 19 6 0 2.997885 4.744407 11.268509 20 6 0 0.109713 6.429047 8.681386 21 6 0 -0.108409 6.398477 10.064201 22 6 0 0.832815 5.843673 10.916362 23 6 0 2.017552 5.316313 10.389665 24 6 0 2.251360 5.349121 9.010591 25 6 0 1.300679 5.902757 8.167367 26 6 0 0.062343 9.652429 2.751269 27 6 0 1.187868 9.325591 1.997014 28 6 0 1.313080 9.799844 0.701448 29 6 0 0.352687 10.600384 0.105739 30 6 0 -0.775850 10.932618 0.846836 31 6 0 -0.899446 10.457750 2.141260 32 1 0 4.042520 11.816192 5.974989 33 1 0 0.795314 12.524320 3.468549 34 1 0 0.904866 7.946754 5.320366 35 1 0 -2.219824 8.956983 4.135791 36 1 0 -2.757794 7.021939 8.945667 37 1 0 -1.011621 6.825549 10.485793 38 1 0 0.658205 5.825479 11.985913 39 1 0 3.170124 4.940699 8.605524 40 1 0 1.475538 5.924475 7.098221 41 1 0 1.961241 8.705638 2.430008 42 1 0 0.485151 10.953945 -0.909488 43 1 0 -1.559231 11.555853 0.432566 44 1 0 -0.946160 11.045247 4.900551 45 1 0 -0.210432 10.061430 6.177529 46 1 0 -0.494491 6.482367 3.614581 47 1 0 -2.270279 6.502788 3.599895 48 1 0 -1.365028 7.426624 2.389901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904079 0.000000 3 F 8.727963 5.419683 0.000000 4 O 4.649240 4.244112 4.789931 0.000000 5 N 5.471824 3.866228 5.515485 2.843398 0.000000 6 N 5.993309 5.175666 6.092945 3.092487 1.352354 7 N 7.660581 5.275092 5.430557 4.463980 2.190559 8 N 2.553185 5.243507 7.421435 2.764551 4.375330 9 N 9.348882 12.642936 13.126534 8.980519 10.104905 10 C 7.268718 5.814483 5.997427 4.048075 2.083768 11 C 6.607338 3.970590 5.091833 3.779729 1.344191 12 C 4.096486 3.020933 5.802463 2.419216 1.447643 13 C 4.035596 2.884014 4.879457 1.404452 2.488577 14 C 2.848901 2.997848 5.891242 2.441303 3.846262 15 C 3.717678 3.808983 5.631741 2.953823 5.045619 16 C 1.733274 4.215100 7.178961 2.944350 4.279863 17 C 1.718019 6.318488 9.539350 4.985437 5.939669 18 C 2.539621 6.326646 8.790709 4.078116 5.342790 19 C 8.191640 11.531812 12.233447 7.951514 9.113757 20 C 3.986090 7.606996 9.482430 4.744878 6.035312 21 C 4.704330 8.679785 10.820240 6.054677 7.004472 22 C 6.078642 9.902034 11.610953 6.935512 7.902919 23 C 6.760647 10.171876 11.196286 6.737305 7.950801 24 C 6.292526 9.279603 9.909618 5.591442 7.111779 25 C 4.975506 7.966958 8.981538 4.463000 6.105458 26 C 5.265191 2.373898 3.622769 2.358801 2.976371 27 C 6.429389 3.622439 2.346913 2.646290 3.596942 28 C 7.599734 4.074827 1.344864 4.030553 4.596293 29 C 7.843490 3.614764 2.351545 4.944199 5.069226 30 C 6.923738 2.342260 3.608190 4.795856 4.647401 31 C 5.599879 1.354630 4.065337 3.685041 3.638252 32 H 8.069188 6.889298 6.623361 4.774410 3.125359 33 H 6.765786 3.344519 4.896586 4.259800 2.133189 34 H 4.127221 4.781743 5.735807 0.974256 3.238394 35 H 2.848829 2.275434 6.230740 3.357446 4.114862 36 H 2.453909 7.229249 10.618208 6.047988 6.864947 37 H 4.432362 8.683865 11.343239 6.556001 7.250952 38 H 6.777358 10.756368 12.650064 7.952353 8.740646 39 H 7.114999 9.724778 9.754309 5.780457 7.443790 40 H 4.914961 7.361344 7.989608 3.627688 5.629752 41 H 6.571701 4.511213 2.587098 2.247730 3.718821 42 H 8.877660 4.500903 2.596490 5.987622 6.031125 43 H 7.363056 2.555095 4.506520 5.765274 5.380889 44 H 4.131028 2.333205 6.146260 3.360539 2.075387 45 H 3.541920 3.867842 6.737330 2.709476 2.045844 46 H 4.208331 4.652209 5.517066 2.615882 5.169954 47 H 3.467229 4.384615 6.609531 3.938397 5.954719 48 H 4.613179 3.474720 4.914442 3.348107 5.237616 6 7 8 9 10 6 N 0.000000 7 N 2.261265 0.000000 8 N 4.472894 6.431678 0.000000 9 N 9.128635 11.226899 7.624322 0.000000 10 C 1.320052 1.359439 5.759253 9.916932 0.000000 11 C 2.203404 1.321499 5.649752 11.283457 2.088230 12 C 2.438195 3.602022 3.345500 9.962272 3.474992 13 C 3.300609 4.375937 2.955659 9.967445 4.273107 14 C 4.630451 5.868182 2.474339 10.036660 5.726737 15 C 5.748294 6.878625 3.182343 10.375320 6.761109 16 C 4.756822 6.436684 1.302944 8.885063 6.015697 17 C 6.083467 8.071513 2.305139 7.760279 7.401558 18 C 5.280546 7.384477 1.379650 6.862067 6.587571 19 C 8.206380 10.360573 6.482077 1.159855 9.079787 20 C 5.645158 7.872632 2.463320 5.387473 6.875913 21 C 6.530190 8.781278 3.726335 4.831208 7.723032 22 C 7.237562 9.492994 4.871038 3.508699 8.324641 23 C 7.161574 9.376936 5.079551 2.595297 8.154224 24 C 6.361988 8.528953 4.247549 3.509282 7.352348 25 C 5.552728 7.737826 2.868483 4.832040 6.672794 26 C 3.993421 4.276026 4.420660 11.308410 4.590033 27 C 4.333521 4.331873 5.187554 11.482210 4.665408 28 C 5.395383 4.861639 6.538614 12.796730 5.476453 29 C 6.089241 5.319317 7.208916 13.881713 6.154028 30 C 5.853057 5.270024 6.681967 13.747484 6.096831 31 C 4.873625 4.767009 5.351279 12.526103 5.363551 32 H 2.099290 2.151360 6.393176 9.636980 1.080834 33 H 3.231563 2.148729 6.123904 12.219832 3.147818 34 H 3.266106 5.015141 1.926459 8.129338 4.388723 35 H 5.106406 6.101202 3.316520 10.930766 6.141718 36 H 6.955201 8.969363 3.347912 7.718630 8.262436 37 H 6.895636 9.101027 4.065802 5.634872 8.113709 38 H 8.056048 10.295291 5.827867 3.491292 9.113164 39 H 6.623063 8.677057 4.887668 3.492287 7.491305 40 H 5.164890 7.235199 2.525465 5.645561 6.255465 41 H 4.126222 4.411263 4.937812 10.681246 4.472447 42 H 7.025303 6.026116 8.283626 14.884217 6.961752 43 H 6.652111 5.947455 7.440741 14.657191 6.870329 44 H 3.262612 3.968911 4.037015 10.875206 4.124939 45 H 2.522271 4.196040 2.737367 9.113532 3.755937 46 H 5.645014 6.909771 3.002265 9.651678 6.642854 47 H 6.656187 7.875397 3.486590 10.576413 7.732181 48 H 6.074748 6.861045 4.184864 11.331615 6.938855 11 12 13 14 15 11 C 0.000000 12 C 2.522715 0.000000 13 C 3.345929 1.553555 0.000000 14 C 4.760577 2.549292 1.563837 0.000000 15 C 5.839087 3.921335 2.560258 1.535518 0.000000 16 C 5.442981 2.968047 2.521220 1.506477 2.487523 17 C 7.220726 4.774906 4.810249 3.917144 4.683992 18 C 6.668066 4.355232 4.256255 3.668901 4.359723 19 C 10.329484 8.891788 8.888960 8.909414 9.277249 20 C 7.371987 5.318672 5.261219 4.931411 5.495180 21 C 8.340608 6.338576 6.491910 6.137552 6.787165 22 C 9.211352 7.410141 7.553954 7.334026 7.902617 23 C 9.214727 7.603521 7.587680 7.528129 7.942662 24 C 8.347609 6.779778 6.569697 6.589215 6.879372 25 C 7.383510 5.594593 5.322143 5.229838 5.568270 26 C 3.218305 2.512408 1.526218 2.538088 3.003512 27 C 3.605491 3.567730 2.533149 3.629266 3.682345 28 C 4.237229 4.702506 3.806445 4.778968 4.685006 29 C 4.539725 5.064354 4.351014 5.133788 5.126159 30 C 4.232791 4.383407 3.849068 4.427599 4.658845 31 C 3.575829 3.107892 2.562994 3.125067 3.625048 32 H 3.131875 4.461632 5.200906 6.636273 7.615622 33 H 1.080478 2.854963 3.538721 4.813048 5.838108 34 H 4.374130 2.655153 1.924542 2.488229 3.076066 35 H 4.872985 2.750101 2.166479 1.092116 2.154509 36 H 8.144715 5.732916 5.869272 4.953815 5.683899 37 H 8.578828 6.487896 6.781140 6.303483 7.067105 38 H 10.039036 8.262453 8.510337 8.263415 8.883022 39 H 8.601133 7.243018 6.914411 7.064472 7.216466 40 H 6.851049 5.129112 4.619228 4.608391 4.789615 41 H 3.912282 3.807792 2.725397 3.871188 3.833205 42 H 5.363227 6.108932 5.433868 6.185443 6.094026 43 H 4.887745 5.066486 4.698352 5.102166 5.371869 44 H 2.733866 1.090371 2.190341 2.808025 4.226923 45 H 3.309079 1.090316 2.180514 2.761824 4.198596 46 H 6.023136 4.220471 2.781735 2.169498 1.092031 47 H 6.795330 4.715419 3.510907 2.171546 1.092350 48 H 5.800439 4.242390 2.824845 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431316 0.000000 18 C 2.226563 1.365992 0.000000 19 C 7.734921 6.613680 5.702216 0.000000 20 C 3.596576 2.537515 1.474680 4.227618 0.000000 21 C 4.716945 3.034781 2.503549 3.719592 1.400246 22 C 5.972925 4.411635 3.775465 2.453552 2.420879 23 C 6.316459 5.202732 4.266781 1.435443 2.792175 24 C 5.538483 4.939348 3.764800 2.453808 2.421006 25 C 4.155867 3.756636 2.486853 3.720130 1.399857 26 C 3.866637 6.243147 5.748641 10.259116 6.749721 27 C 4.882237 7.240988 6.555136 10.498763 7.364321 28 C 6.137906 8.534839 7.909168 11.834643 8.745844 29 C 6.585722 8.991400 8.551430 12.880099 9.539434 30 C 5.874152 8.214070 7.955368 12.694341 9.080008 31 C 4.527748 6.848249 6.598236 11.451557 7.747393 32 H 6.811764 8.020779 7.118382 8.895098 7.198117 33 H 5.697824 7.609238 7.193399 11.234667 8.049601 34 H 2.453222 4.195536 3.175766 7.072210 3.772553 35 H 2.120047 4.267289 4.329114 9.790095 5.699091 36 H 3.489719 1.079778 2.208770 6.611398 2.940061 37 H 4.822899 2.753567 2.729220 4.584750 2.161130 38 H 6.859539 5.077145 4.648624 2.675348 3.403679 39 H 6.179928 5.875690 4.633385 2.675759 3.403976 40 H 3.778638 4.023019 2.686501 4.593626 2.150927 41 H 4.904177 7.143627 6.283722 9.740897 6.905849 42 H 7.650913 10.059208 9.629274 13.898770 10.611339 43 H 6.517728 8.773100 8.654856 13.586050 9.854570 44 H 3.356481 5.095873 4.951394 9.788103 6.059611 45 H 2.579363 3.930802 3.508975 8.030075 4.423347 46 H 2.771824 4.805858 4.202494 8.590681 5.102981 47 H 2.697435 4.501045 4.416730 9.468532 5.611716 48 H 3.440355 5.716477 5.412542 10.249828 6.538563 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789220 2.426688 1.399138 0.000000 25 C 2.414383 2.789151 2.407578 1.386122 0.000000 26 C 8.006019 9.042621 8.998324 7.905021 6.702808 27 C 8.679161 9.581471 9.338055 8.132256 7.057037 28 C 10.062359 10.964780 10.698592 9.472653 8.421840 29 C 10.818484 11.820592 11.681280 10.510808 9.378498 30 C 10.293869 11.396514 11.419788 10.343419 9.121493 31 C 8.937362 10.064435 10.147878 9.122136 7.867813 32 H 7.956350 8.389896 8.114079 7.365198 6.876986 33 H 9.046839 10.005118 10.067327 9.182471 8.135071 34 H 5.091940 5.978571 5.818511 4.709405 3.527039 35 H 6.793385 8.061480 8.385748 7.534708 6.162454 36 H 2.942629 4.261974 5.272401 5.281492 4.281299 37 H 1.084400 2.133405 3.385694 3.873384 3.401966 38 H 2.146858 1.083863 2.157564 3.408460 3.872988 39 H 3.873194 3.408570 2.157004 1.083982 2.147641 40 H 3.395674 3.872702 3.390759 2.142450 1.083568 41 H 8.239377 9.026759 8.651406 7.392864 6.419483 42 H 11.896489 12.887454 12.720141 11.530026 10.419639 43 H 11.021425 12.176242 12.282876 11.252850 9.998186 44 H 6.996970 8.149301 8.469631 7.717669 6.493503 45 H 5.341708 6.429181 6.724740 6.024326 4.851543 46 H 6.461710 7.448870 7.319276 6.159615 4.928127 47 H 6.817024 7.974605 8.117524 7.145054 5.828686 48 H 7.844174 8.946328 8.938203 7.824820 6.542727 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825198 2.428898 1.384951 0.000000 30 C 2.443014 2.785971 2.380744 1.390395 0.000000 31 C 1.394881 2.378965 2.720510 2.394061 1.384308 32 H 5.560221 5.493307 6.271023 7.038548 7.091922 33 H 3.049508 3.542793 3.917613 3.899479 3.446077 34 H 3.196785 3.609149 4.993495 5.876988 5.634950 35 H 2.758412 4.040124 4.998654 5.055679 4.099441 36 H 7.296795 8.316179 9.604994 10.031185 9.209374 37 H 8.304668 9.118516 10.487329 11.129071 10.480128 38 H 10.013952 10.597614 11.981802 12.807481 12.337682 39 H 8.132097 8.174902 9.462257 10.593220 10.567452 40 H 5.898368 6.137805 7.480881 8.486443 8.320460 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908177 3.404864 2.147680 1.083161 2.162233 43 H 3.410119 3.868865 3.377282 2.162213 1.083387 44 H 2.752532 3.992721 4.928251 4.987497 4.058854 45 H 3.461351 4.469162 5.690077 6.121618 5.430926 46 H 3.332366 3.678421 4.770673 5.476107 5.248268 47 H 4.010178 4.743019 5.666749 5.989939 5.425500 48 H 2.668741 3.205887 3.956679 4.270912 3.875587 31 32 33 34 35 31 C 0.000000 32 H 6.400459 0.000000 33 H 2.984061 4.162696 0.000000 34 H 4.434790 5.024536 4.939164 0.000000 35 H 2.823801 7.125636 4.718280 3.491056 0.000000 36 H 7.845904 8.834821 8.538126 5.235758 5.212362 37 H 9.101467 8.414167 9.218607 5.622424 6.806269 38 H 10.990969 9.136379 10.836916 6.999297 8.928258 39 H 9.422631 7.413042 9.462534 4.996000 8.072211 40 H 7.124787 6.524061 7.562749 2.752461 5.623860 41 H 3.367018 5.155013 4.125565 3.169543 4.522630 42 H 3.386795 7.797075 4.661490 6.930400 6.062968 43 H 2.135598 7.884532 3.962197 6.556521 4.572131 44 H 2.821528 5.160979 2.696483 3.633621 2.562796 45 H 4.113791 4.605194 3.796831 2.539778 3.070205 46 H 4.258913 7.389566 6.179816 2.648081 3.061399 47 H 4.432666 8.586313 6.758252 3.889294 2.512530 48 H 3.076738 7.833437 5.640661 3.743071 2.474027 36 37 38 39 40 36 H 0.000000 37 H 2.336595 0.000000 38 H 4.726908 2.457401 0.000000 39 H 6.291857 4.957324 4.303441 0.000000 40 H 4.747482 4.298086 4.956548 2.472124 0.000000 41 H 8.219364 8.790239 10.065213 7.333018 5.455546 42 H 11.095109 12.212142 13.878849 11.571675 9.507882 43 H 9.719353 11.123984 13.085642 11.529280 9.238679 44 H 5.985983 7.000362 8.945519 8.242337 6.075910 45 H 4.836336 5.447381 7.241210 6.598878 4.561201 46 H 5.816713 6.899184 8.475812 6.380881 4.040792 47 H 5.393002 7.007424 8.908427 7.556086 5.157895 48 H 6.714286 8.125863 9.936829 8.085876 5.700311 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475526 5.984441 4.538663 0.000000 45 H 4.538529 7.176784 6.087460 1.771967 0.000000 46 H 3.518063 6.435986 6.082693 4.762100 4.411245 47 H 4.911919 6.909394 6.005916 4.907029 4.852948 48 H 3.563924 5.172148 4.573774 4.424166 4.756198 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319162 0.0729742 0.0655464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4792298833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4367737562 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000009 0.000002 0.000009 Rot= 1.000000 0.000000 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3629. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3629. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3656 3653. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000423 0.000002643 0.000002040 2 9 -0.000000103 0.000002560 0.000000743 3 9 -0.000001055 -0.000000697 -0.000000875 4 8 -0.000000454 -0.000000763 -0.000002032 5 7 0.000002803 0.000000591 -0.000000764 6 7 0.000001938 -0.000002589 -0.000000293 7 7 0.000002193 -0.000000698 -0.000002001 8 7 -0.000000211 0.000000380 0.000001569 9 7 -0.000000017 -0.000003289 -0.000001612 10 6 0.000000276 -0.000001694 0.000000496 11 6 0.000001714 -0.000000671 0.000000690 12 6 0.000000460 -0.000000177 0.000001102 13 6 0.000000195 0.000001076 -0.000000045 14 6 -0.000001568 0.000001127 -0.000000071 15 6 -0.000001768 0.000001524 0.000001204 16 6 0.000001516 -0.000000635 0.000000695 17 6 -0.000000875 0.000000604 0.000001109 18 6 0.000000362 0.000001400 -0.000002056 19 6 0.000000120 -0.000002306 -0.000001979 20 6 -0.000000524 -0.000000716 0.000000235 21 6 0.000000334 0.000000537 -0.000000438 22 6 0.000000749 -0.000001567 0.000000002 23 6 -0.000000831 -0.000001597 -0.000001031 24 6 -0.000000134 -0.000001686 -0.000001594 25 6 -0.000000768 -0.000001116 -0.000001128 26 6 0.000000496 0.000001341 0.000001310 27 6 -0.000001221 -0.000000065 -0.000000224 28 6 -0.000001809 -0.000000064 0.000000010 29 6 -0.000000962 0.000001240 0.000000581 30 6 -0.000000026 0.000001352 0.000000302 31 6 0.000000528 0.000000883 0.000000330 32 1 0.000002304 -0.000002340 -0.000001000 33 1 0.000001856 -0.000000129 0.000000628 34 1 0.000000035 -0.000000403 -0.000000202 35 1 -0.000000226 0.000001149 0.000001488 36 1 0.000000721 0.000001352 0.000001489 37 1 0.000000826 0.000000138 0.000000155 38 1 0.000000854 -0.000001098 -0.000000693 39 1 -0.000001102 -0.000002224 -0.000001636 40 1 -0.000001070 -0.000000705 -0.000000908 41 1 -0.000000927 -0.000000967 -0.000000331 42 1 -0.000001034 0.000000779 0.000000461 43 1 -0.000000037 0.000001899 0.000001277 44 1 0.000001670 0.000000602 0.000001042 45 1 0.000001134 0.000000874 0.000000537 46 1 -0.000001909 0.000000743 0.000000040 47 1 -0.000002048 0.000001835 0.000000662 48 1 -0.000001982 0.000001566 0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003221 RMS 0.000000543 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 DE= -9.87D-10 DEPred=-1.41D-09 R= 6.98D-01 Trust test= 6.98D-01 RLast= 3.43D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00216 0.00311 0.00446 0.00514 Eigenvalues --- 0.00780 0.00904 0.00971 0.01106 0.01272 Eigenvalues --- 0.01519 0.01662 0.01749 0.01860 0.01939 Eigenvalues --- 0.01992 0.02048 0.02113 0.02147 0.02154 Eigenvalues --- 0.02203 0.02214 0.02229 0.02255 0.02289 Eigenvalues --- 0.02318 0.02369 0.02475 0.02540 0.02665 Eigenvalues --- 0.02831 0.03454 0.03570 0.04232 0.04458 Eigenvalues --- 0.04748 0.04959 0.05260 0.05412 0.05532 Eigenvalues --- 0.05742 0.05889 0.06169 0.06783 0.07418 Eigenvalues --- 0.07932 0.08235 0.08431 0.09477 0.10771 Eigenvalues --- 0.11771 0.13149 0.14080 0.14409 0.14743 Eigenvalues --- 0.14872 0.15059 0.15487 0.15513 0.15812 Eigenvalues --- 0.15950 0.16010 0.16045 0.16378 0.16745 Eigenvalues --- 0.17464 0.17977 0.18379 0.19595 0.20182 Eigenvalues --- 0.21348 0.21689 0.21993 0.22172 0.22488 Eigenvalues --- 0.22725 0.22732 0.23110 0.23488 0.23816 Eigenvalues --- 0.24732 0.24937 0.25750 0.26875 0.27554 Eigenvalues --- 0.28298 0.28682 0.29678 0.30400 0.31246 Eigenvalues --- 0.31592 0.32491 0.33547 0.33636 0.34230 Eigenvalues --- 0.34421 0.34479 0.34573 0.34900 0.35266 Eigenvalues --- 0.35320 0.35359 0.35488 0.35534 0.35626 Eigenvalues --- 0.35752 0.35898 0.35972 0.36323 0.36651 Eigenvalues --- 0.36980 0.37479 0.39111 0.40714 0.40859 Eigenvalues --- 0.41803 0.42376 0.43747 0.44338 0.44797 Eigenvalues --- 0.45977 0.46041 0.46831 0.47418 0.48039 Eigenvalues --- 0.48718 0.48931 0.49245 0.49910 0.50035 Eigenvalues --- 0.51033 0.52570 0.53845 0.54558 0.60254 Eigenvalues --- 0.62405 0.66805 1.26439 Eigenvalue 1 is 1.34D-07 Eigenvector: D73 D74 D75 D76 D19 1 -0.24465 -0.24376 -0.22884 -0.22795 -0.21118 D18 D93 D56 D17 D94 1 -0.21061 -0.20281 0.17131 -0.17068 -0.16209 En-DIIS/RFO-DIIS IScMMF= 0 using points: 135 134 133 132 131 RFO step: Lambda=-1.39083902D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.73258 0.11533 0.02541 0.39520 -0.26852 Iteration 1 RMS(Cart)= 0.00030095 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27541 0.00000 0.00000 -0.00001 -0.00001 3.27541 R2 3.24659 0.00000 0.00000 -0.00007 -0.00007 3.24652 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00002 0.00002 2.54144 R5 2.65403 0.00000 0.00000 -0.00003 -0.00003 2.65400 R6 1.84108 0.00000 0.00000 -0.00002 -0.00002 1.84106 R7 2.55558 0.00000 0.00000 -0.00002 -0.00002 2.55556 R8 2.54015 0.00000 0.00000 0.00002 0.00002 2.54017 R9 2.73565 0.00000 0.00000 0.00001 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56895 R12 2.49727 0.00000 0.00000 0.00003 0.00003 2.49730 R13 2.46221 0.00000 0.00000 0.00000 -0.00001 2.46220 R14 2.60716 0.00000 0.00000 0.00001 0.00001 2.60717 R15 2.19181 0.00000 0.00000 0.00002 0.00002 2.19182 R16 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04247 R17 2.04181 0.00000 0.00000 0.00004 0.00004 2.04184 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06050 0.00000 0.00000 0.00001 0.00001 2.06051 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 -0.00003 -0.00003 2.95519 R22 2.88413 0.00000 0.00000 -0.00003 -0.00003 2.88410 R23 2.90171 0.00000 0.00000 -0.00003 -0.00003 2.90168 R24 2.84683 0.00000 0.00000 -0.00004 -0.00004 2.84679 R25 2.06380 0.00000 0.00000 -0.00001 -0.00001 2.06379 R26 2.06364 0.00000 0.00000 -0.00003 -0.00003 2.06361 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06410 0.00000 0.00000 0.00001 0.00001 2.06411 R29 2.58135 0.00000 0.00000 0.00002 0.00002 2.58137 R30 2.04048 0.00000 0.00000 -0.00001 -0.00001 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 -0.00006 -0.00006 2.71253 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00001 0.00001 2.64535 R35 2.61841 0.00000 0.00000 -0.00002 -0.00002 2.61838 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 -0.00001 0.00000 2.64502 R38 2.04820 0.00000 0.00000 -0.00001 -0.00001 2.04820 R39 2.64399 0.00000 0.00000 -0.00001 -0.00001 2.64398 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04842 R42 2.04765 0.00000 0.00000 0.00001 0.00001 2.04766 R43 2.63380 0.00000 0.00000 0.00001 0.00001 2.63381 R44 2.63594 0.00000 0.00000 -0.00003 -0.00003 2.63592 R45 2.61786 0.00000 0.00000 0.00003 0.00003 2.61789 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61718 0.00000 0.00000 0.00001 0.00001 2.61719 R48 2.62747 0.00000 0.00000 -0.00001 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00001 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00003 0.00002 1.56334 A2 1.86067 0.00000 0.00000 0.00002 0.00002 1.86069 A3 1.91279 0.00000 0.00000 0.00003 0.00003 1.91282 A4 2.11294 0.00000 0.00000 0.00000 -0.00001 2.11293 A5 2.25557 0.00000 0.00000 -0.00001 -0.00001 2.25556 A6 1.78837 0.00000 0.00000 -0.00002 -0.00002 1.78835 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95768 0.00000 0.00000 -0.00002 -0.00002 1.95766 A9 2.00894 0.00000 0.00000 0.00002 0.00002 2.00897 A10 2.12276 0.00000 0.00000 -0.00002 -0.00002 2.12274 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 -0.00003 -0.00003 1.92891 A13 2.14437 0.00000 0.00000 -0.00002 -0.00001 2.14435 A14 2.20985 0.00000 0.00000 0.00005 0.00005 2.20990 A15 1.95449 0.00000 0.00000 0.00001 0.00001 1.95450 A16 1.90068 0.00000 0.00001 -0.00006 -0.00005 1.90063 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93133 0.00000 0.00000 -0.00004 -0.00004 1.93129 A19 1.91787 0.00000 0.00000 0.00006 0.00006 1.91793 A20 1.89710 0.00000 0.00000 0.00002 0.00002 1.89712 A21 1.91355 0.00000 -0.00001 0.00008 0.00008 1.91363 A22 1.92945 0.00000 0.00000 -0.00004 -0.00004 1.92941 A23 1.86963 0.00000 0.00000 0.00002 0.00002 1.86965 A24 1.91502 0.00000 0.00000 -0.00006 -0.00006 1.91496 A25 1.90809 0.00000 0.00000 -0.00003 -0.00003 1.90805 A26 1.92753 0.00000 0.00000 0.00004 0.00004 1.92757 A27 1.94411 0.00000 0.00000 0.00001 0.00001 1.94412 A28 1.92664 0.00000 0.00000 -0.00007 -0.00007 1.92657 A29 1.88489 0.00000 0.00000 0.00004 0.00004 1.88493 A30 1.91484 0.00000 0.00000 -0.00002 -0.00002 1.91482 A31 1.90223 0.00000 0.00000 0.00002 0.00002 1.90226 A32 1.88994 0.00000 0.00000 0.00002 0.00002 1.88996 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92284 A34 1.92533 0.00000 0.00000 -0.00002 -0.00002 1.92531 A35 1.92877 0.00000 0.00000 -0.00001 -0.00001 1.92876 A36 1.89867 0.00000 0.00000 0.00001 0.00001 1.89868 A37 1.89666 0.00000 0.00000 0.00002 0.00002 1.89668 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 -0.00001 0.00000 1.98477 A40 2.14636 0.00000 -0.00001 -0.00006 -0.00007 2.14629 A41 2.15196 0.00000 0.00000 0.00007 0.00007 2.15203 A42 1.92596 0.00000 0.00000 -0.00002 -0.00002 1.92594 A43 2.10974 0.00000 0.00000 -0.00005 -0.00005 2.10969 A44 2.24728 0.00000 0.00000 0.00007 0.00007 2.24734 A45 1.99294 0.00000 0.00000 0.00001 0.00001 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00001 2.08176 A47 2.20844 0.00000 0.00000 -0.00002 -0.00002 2.20842 A48 2.11337 0.00000 0.00000 -0.00001 -0.00001 2.11336 A49 2.09043 0.00000 0.00000 0.00003 0.00003 2.09046 A50 2.07938 0.00000 0.00000 -0.00002 -0.00002 2.07936 A51 2.10631 0.00000 0.00000 0.00001 0.00001 2.10632 A52 2.10028 0.00000 0.00000 0.00004 0.00004 2.10032 A53 2.07645 0.00000 0.00000 -0.00006 -0.00006 2.07639 A54 2.08795 0.00000 0.00000 0.00001 0.00001 2.08795 A55 2.09923 0.00000 0.00000 -0.00004 -0.00004 2.09919 A56 2.09597 0.00000 0.00000 0.00004 0.00003 2.09601 A57 2.09185 0.00000 0.00000 -0.00005 -0.00005 2.09180 A58 2.09287 0.00000 0.00000 0.00005 0.00005 2.09292 A59 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A60 2.08790 0.00000 0.00000 -0.00001 -0.00001 2.08789 A61 2.09570 0.00000 0.00000 0.00003 0.00003 2.09573 A62 2.09958 0.00000 0.00000 -0.00002 -0.00002 2.09957 A63 2.10633 0.00000 0.00000 0.00002 0.00002 2.10634 A64 2.08526 0.00000 0.00000 0.00001 0.00001 2.08527 A65 2.09158 0.00000 0.00000 -0.00003 -0.00003 2.09156 A66 2.09924 0.00000 0.00000 -0.00001 -0.00001 2.09922 A67 2.13975 0.00000 0.00000 0.00003 0.00003 2.13979 A68 2.04378 0.00000 0.00000 -0.00001 -0.00002 2.04376 A69 2.09304 0.00000 0.00000 0.00002 0.00002 2.09305 A70 2.08883 0.00000 0.00000 0.00002 0.00002 2.08885 A71 2.10131 0.00000 0.00000 -0.00004 -0.00004 2.10127 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00002 0.00002 2.07605 A74 2.13823 0.00000 0.00000 -0.00002 -0.00002 2.13821 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00001 0.00001 2.10253 A77 2.11864 0.00000 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D48 -0.02885 0.00000 0.00001 0.00014 0.00015 -0.02870 D49 -3.13853 0.00000 0.00002 -0.00004 -0.00003 -3.13856 D50 2.04339 0.00000 0.00000 0.00023 0.00024 2.04363 D51 -1.06628 0.00000 0.00001 0.00005 0.00006 -1.06622 D52 -2.13109 0.00000 0.00001 0.00016 0.00017 -2.13092 D53 1.04242 0.00000 0.00001 -0.00003 -0.00001 1.04241 D54 1.00701 0.00000 0.00000 -0.00028 -0.00028 1.00672 D55 3.10348 0.00000 0.00000 -0.00028 -0.00028 3.10320 D56 -1.08917 0.00000 0.00000 -0.00030 -0.00030 -1.08947 D57 -1.13159 0.00000 0.00000 -0.00019 -0.00019 -1.13177 D58 0.96489 0.00000 0.00000 -0.00019 -0.00019 0.96471 D59 3.05542 0.00000 0.00000 -0.00021 -0.00021 3.05522 D60 3.08496 0.00000 0.00000 -0.00021 -0.00021 3.08476 D61 -1.10174 0.00000 0.00000 -0.00021 -0.00021 -1.10195 D62 0.98879 0.00000 0.00000 -0.00023 -0.00023 0.98856 D63 2.36972 0.00000 0.00001 -0.00011 -0.00010 2.36962 D64 -0.78747 0.00000 0.00002 -0.00022 -0.00020 -0.78767 D65 -1.76454 0.00000 0.00001 -0.00015 -0.00014 -1.76468 D66 1.36146 0.00000 0.00002 -0.00026 -0.00024 1.36122 D67 0.30969 0.00000 0.00001 -0.00013 -0.00012 0.30957 D68 -2.84750 0.00000 0.00002 -0.00024 -0.00022 -2.84772 D69 -0.01465 0.00000 0.00000 -0.00012 -0.00012 -0.01478 D70 3.13765 0.00000 0.00001 -0.00011 -0.00010 3.13755 D71 3.10443 0.00000 0.00000 -0.00005 -0.00005 3.10439 D72 -0.02645 0.00000 0.00001 -0.00003 -0.00002 -0.02647 D73 2.83201 0.00000 0.00002 0.00040 0.00043 2.83243 D74 -0.30738 0.00000 0.00001 0.00042 0.00043 -0.30695 D75 -0.32078 0.00000 0.00001 0.00039 0.00040 -0.32039 D76 2.82301 0.00000 0.00000 0.00040 0.00040 2.82341 D77 3.13257 0.00000 -0.00002 0.00006 0.00004 3.13261 D78 -0.02758 0.00000 -0.00001 -0.00003 -0.00004 -0.02762 D79 -0.01121 0.00000 0.00000 0.00004 0.00004 -0.01117 D80 3.11183 0.00000 0.00000 -0.00005 -0.00005 3.11178 D81 -3.13621 0.00000 0.00001 0.00002 0.00003 -3.13617 D82 -0.00112 0.00000 0.00001 -0.00006 -0.00005 -0.00116 D83 0.00754 0.00000 0.00000 0.00004 0.00004 0.00758 D84 -3.14055 0.00000 0.00000 -0.00004 -0.00004 -3.14060 D85 0.00727 0.00000 0.00000 -0.00005 -0.00005 0.00723 D86 3.13920 0.00000 0.00000 -0.00008 -0.00008 3.13912 D87 -3.11602 0.00000 0.00000 0.00003 0.00003 -3.11598 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13799 0.00000 0.00000 -0.00029 -0.00029 3.13770 D90 0.00041 0.00000 0.00000 -0.00002 -0.00002 0.00040 D91 0.00605 0.00000 0.00000 -0.00026 -0.00025 0.00579 D92 -3.13153 0.00000 0.00000 0.00002 0.00002 -3.13152 D93 3.14158 0.00000 0.00000 0.00037 0.00036 -3.14124 D94 0.00315 0.00000 0.00000 0.00029 0.00029 0.00344 D95 -0.00402 0.00000 0.00000 0.00009 0.00009 -0.00393 D96 3.14073 0.00000 0.00000 0.00002 0.00002 3.14075 D97 -0.00002 0.00000 0.00000 -0.00010 -0.00010 -0.00012 D98 -3.13508 0.00000 0.00000 -0.00002 -0.00002 -3.13510 D99 3.13841 0.00000 0.00000 -0.00003 -0.00003 3.13838 D100 0.00335 0.00000 0.00000 0.00005 0.00005 0.00340 D101 -3.10964 0.00000 0.00000 -0.00020 -0.00019 -3.10983 D102 0.02718 0.00000 0.00000 -0.00014 -0.00014 0.02704 D103 0.00174 0.00000 0.00000 -0.00002 -0.00002 0.00172 D104 3.13856 0.00000 0.00000 0.00003 0.00003 3.13860 D105 -0.02216 0.00000 0.00000 0.00015 0.00015 -0.02202 D106 3.10871 0.00000 0.00000 0.00022 0.00022 3.10893 D107 -3.13279 0.00000 0.00000 -0.00003 -0.00003 -3.13282 D108 -0.00192 0.00000 0.00000 0.00004 0.00005 -0.00188 D109 3.13918 0.00000 0.00000 -0.00011 -0.00011 3.13907 D110 -0.00043 0.00000 0.00000 -0.00001 -0.00001 -0.00044 D111 0.00240 0.00000 0.00000 -0.00016 -0.00016 0.00223 D112 -3.13721 0.00000 0.00000 -0.00006 -0.00006 -3.13727 D113 -3.14042 0.00000 0.00000 0.00011 0.00012 -3.14031 D114 0.00061 0.00000 0.00000 0.00016 0.00016 0.00078 D115 -0.00082 0.00000 0.00000 0.00001 0.00002 -0.00081 D116 3.14021 0.00000 0.00000 0.00006 0.00006 3.14027 D117 0.00068 0.00000 0.00000 0.00001 0.00001 0.00069 D118 3.14116 0.00000 0.00000 0.00003 0.00002 3.14118 D119 -3.14035 0.00000 0.00000 -0.00004 -0.00004 -3.14039 D120 0.00013 0.00000 0.00000 -0.00002 -0.00002 0.00010 D121 3.13177 0.00000 0.00000 0.00003 0.00003 3.13180 D122 0.00071 0.00000 0.00000 -0.00004 -0.00004 0.00067 D123 -0.00873 0.00000 0.00000 0.00002 0.00002 -0.00872 D124 -3.13979 0.00000 0.00000 -0.00006 -0.00006 -3.13984 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001627 0.000006 NO RMS Displacement 0.000301 0.000004 NO Predicted change in Energy=-6.819339D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992667 7.928066 6.677297 2 9 0 -2.007037 10.812566 2.835639 3 9 0 2.411668 9.469222 -0.000488 4 8 0 1.072956 8.393498 4.470988 5 7 0 1.117360 11.169628 5.084526 6 7 0 2.151549 10.906405 5.915185 7 7 0 2.700086 12.550619 4.462936 8 7 0 -0.511230 7.358279 6.486191 9 7 0 3.789882 4.282383 11.978857 10 6 0 3.071504 11.759076 5.503878 11 6 0 1.464514 12.145251 4.227487 12 6 0 -0.104894 10.396259 5.145148 13 6 0 -0.064472 9.169117 4.193294 14 6 0 -1.365161 8.319551 4.372133 15 6 0 -1.373736 7.104273 3.433631 16 6 0 -1.499181 7.859515 5.800355 17 6 0 -2.209136 7.235818 8.040505 18 6 0 -0.890821 7.007199 7.765292 19 6 0 2.997842 4.744355 11.268550 20 6 0 0.109759 6.428976 8.681356 21 6 0 -0.108580 6.397958 10.064128 22 6 0 0.832583 5.843065 10.916280 23 6 0 2.017472 5.316005 10.389633 24 6 0 2.251482 5.349184 9.010606 25 6 0 1.300888 5.902989 8.167395 26 6 0 0.062381 9.652500 2.751233 27 6 0 1.187801 9.325437 1.996905 28 6 0 1.312949 9.799485 0.701242 29 6 0 0.352565 10.600031 0.105514 30 6 0 -0.775853 10.932488 0.846685 31 6 0 -0.899356 10.457845 2.141205 32 1 0 4.042409 11.816334 5.975314 33 1 0 0.795316 12.524635 3.468726 34 1 0 0.904839 7.946769 5.320297 35 1 0 -2.219801 8.957098 4.135847 36 1 0 -2.757726 7.022195 8.945671 37 1 0 -1.011880 6.824809 10.485753 38 1 0 0.657790 5.824618 11.985792 39 1 0 3.170347 4.940986 8.605549 40 1 0 1.475931 5.925003 7.098281 41 1 0 1.961147 8.705425 2.429876 42 1 0 0.484926 10.953392 -0.909798 43 1 0 -1.559221 11.555718 0.432389 44 1 0 -0.946065 11.045407 4.900281 45 1 0 -0.210562 10.061648 6.177455 46 1 0 -0.494391 6.482572 3.614580 47 1 0 -2.270181 6.502750 3.600332 48 1 0 -1.365360 7.426605 2.390026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904094 0.000000 3 F 8.727818 5.419699 0.000000 4 O 4.649055 4.244127 4.789930 0.000000 5 N 5.471468 3.866115 5.515794 2.843466 0.000000 6 N 5.992852 5.175543 6.093302 3.092534 1.352342 7 N 7.660210 5.275029 5.431421 4.464221 2.190555 8 N 2.553176 5.243669 7.421349 2.764483 4.375312 9 N 9.348825 12.643022 13.126595 8.980594 10.104867 10 C 7.268268 5.814376 5.998071 4.048231 2.083743 11 C 6.607017 3.970511 5.092544 3.779982 1.344199 12 C 4.096180 3.020810 5.802590 2.419272 1.447646 13 C 4.035443 2.884044 4.879461 1.404436 2.488587 14 C 2.848827 2.997989 5.891179 2.441240 3.846213 15 C 3.717653 3.809213 5.631646 2.953728 5.045605 16 C 1.733270 4.215206 7.178835 2.944188 4.279667 17 C 1.717982 6.318591 9.539261 4.985359 5.939550 18 C 2.539584 6.326787 8.790639 4.078074 5.342763 19 C 8.191570 11.531955 12.233527 7.951622 9.113863 20 C 3.986047 7.607174 9.482421 4.744923 6.035414 21 C 4.704234 8.680090 10.820389 6.054868 7.004870 22 C 6.078548 9.902330 11.611130 6.935725 7.903336 23 C 6.760606 10.172103 11.196393 6.737465 7.951054 24 C 6.292540 9.279749 9.909601 5.591503 7.111814 25 C 4.975535 7.967053 8.981435 4.462961 6.105347 26 C 5.265070 2.373893 3.622804 2.358792 2.976393 27 C 6.429232 3.622432 2.346935 2.646277 3.597139 28 C 7.599590 4.074836 1.344872 4.030555 4.596599 29 C 7.843360 3.614758 2.351567 4.944199 5.069508 30 C 6.923644 2.342249 3.608204 4.795846 4.647557 31 C 5.599809 1.354630 4.065353 3.685027 3.638257 32 H 8.068686 6.889188 6.624082 4.774563 3.125323 33 H 6.765515 3.344423 4.897304 4.260036 2.133206 34 H 4.127027 4.781771 5.735778 0.974246 3.238453 35 H 2.848718 2.275647 6.230733 3.357411 4.114842 36 H 2.453838 7.229311 10.618114 6.047925 6.864834 37 H 4.432271 8.684284 11.343494 6.556274 7.251508 38 H 6.777200 10.756682 12.650301 7.952596 8.741155 39 H 7.115023 9.724845 9.754199 5.780440 7.443678 40 H 4.915064 7.361348 7.989344 3.627468 5.629376 41 H 6.571540 4.511227 2.587088 2.247736 3.719065 42 H 8.877514 4.500890 2.596524 5.987628 6.031472 43 H 7.362982 2.555079 4.506529 5.765264 5.381034 44 H 4.130881 2.332943 6.146240 3.360559 2.075355 45 H 3.541486 3.867678 6.737510 2.709644 2.045847 46 H 4.208452 4.652278 5.516700 2.615655 5.169815 47 H 3.467163 4.385033 6.609506 3.938214 5.954663 48 H 4.613056 3.474918 4.914548 3.348234 5.237791 6 7 8 9 10 6 N 0.000000 7 N 2.261274 0.000000 8 N 4.472766 6.431679 0.000000 9 N 9.128523 11.226774 7.624309 0.000000 10 C 1.320053 1.359431 5.759161 9.916772 0.000000 11 C 2.203425 1.321513 5.649815 11.283430 2.088235 12 C 2.438184 3.602025 3.345569 9.962347 3.474976 13 C 3.300580 4.376076 2.955690 9.967508 4.273156 14 C 4.630342 5.868254 2.474365 10.036705 5.726707 15 C 5.748213 6.878821 3.182225 10.375303 6.761159 16 C 4.756527 6.436535 1.302941 8.885042 6.015450 17 C 6.083237 8.071342 2.305162 7.760259 7.401318 18 C 5.280409 7.384420 1.379654 6.862051 6.587439 19 C 8.206436 10.360637 6.482063 1.159863 9.079823 20 C 5.645173 7.872698 2.463327 5.387457 6.875919 21 C 6.530544 8.781640 3.726390 4.831134 7.723367 22 C 7.237958 9.493392 4.871077 3.508621 8.325025 23 C 7.161789 9.377170 5.079575 2.595274 8.154431 24 C 6.361943 8.528963 4.247554 3.509310 7.352298 25 C 5.552499 7.737684 2.868465 4.832049 6.672568 26 C 3.993430 4.276272 4.420677 11.308469 4.590156 27 C 4.333727 4.332449 5.187495 11.482273 4.665812 28 C 5.395712 4.862429 6.538559 12.796805 5.477027 29 C 6.089538 5.320034 7.208892 13.881790 6.154539 30 C 5.853208 5.270461 6.681992 13.747549 6.097118 31 C 4.873617 4.767191 5.351341 12.526160 5.363628 32 H 2.099271 2.151347 6.393033 9.636738 1.080827 33 H 3.231594 2.148784 6.124002 12.219840 3.147850 34 H 3.266132 5.015317 1.926365 8.129430 4.388829 35 H 5.106323 6.101283 3.316557 10.930785 6.141702 36 H 6.954993 8.969175 3.347946 7.718677 8.262198 37 H 6.896144 9.101534 4.065924 5.634733 8.114191 38 H 8.056559 10.295796 5.827892 3.491210 9.113671 39 H 6.622857 8.676918 4.887637 3.492391 7.491094 40 H 5.164352 7.234803 2.525419 5.645582 6.254948 41 H 4.126492 4.411901 4.937726 10.681321 4.472937 42 H 7.025683 6.026967 8.283587 14.884305 6.962381 43 H 6.652253 5.947842 7.440786 14.657259 6.870587 44 H 3.262601 3.968796 4.037215 10.875382 4.124865 45 H 2.522294 4.196000 2.737503 9.113711 3.755919 46 H 5.644828 6.909818 3.002216 9.651786 6.642782 47 H 6.656006 7.875554 3.486261 10.576109 7.732144 48 H 6.074899 6.861510 4.184827 11.331741 6.939175 11 12 13 14 15 11 C 0.000000 12 C 2.522719 0.000000 13 C 3.346093 1.553556 0.000000 14 C 4.760668 2.549224 1.563821 0.000000 15 C 5.839292 3.921279 2.560243 1.535501 0.000000 16 C 5.442879 2.967896 2.521129 1.506457 2.487471 17 C 7.220619 4.774863 4.810224 3.917106 4.683854 18 C 6.668076 4.355292 4.256279 3.668895 4.359578 19 C 10.329614 8.891965 8.889068 8.909455 9.277169 20 C 7.372117 5.318852 5.261314 4.931436 5.495034 21 C 8.341006 6.338991 6.492146 6.137616 6.786973 22 C 9.211777 7.410560 7.554195 7.334093 7.902438 23 C 9.215010 7.603818 7.587857 7.528200 7.942554 24 C 8.347699 6.779915 6.569781 6.589280 6.879331 25 C 7.383461 5.594612 5.322150 5.229876 5.568233 26 C 3.218557 2.512366 1.526201 2.538099 3.003591 27 C 3.606025 3.567794 2.533130 3.629205 3.682284 28 C 4.237922 4.702628 3.806452 4.778904 4.684911 29 C 4.540351 5.064454 4.351020 5.133732 5.126090 30 C 4.233185 4.383436 3.849069 4.427585 4.658861 31 C 3.576002 3.107834 2.562990 3.125110 3.625168 32 H 3.131874 4.461604 5.200945 6.636226 7.615661 33 H 1.080498 2.854952 3.538889 4.813163 5.838352 34 H 4.374325 2.655229 1.924535 2.488148 3.075908 35 H 4.873078 2.750038 2.166493 1.092111 2.154506 36 H 8.144586 5.732871 5.869240 4.953748 5.683727 37 H 8.579366 6.488447 6.781475 6.303603 7.066928 38 H 10.039547 8.262929 8.510602 8.263463 8.882796 39 H 8.601089 7.243037 6.914416 7.064513 7.216456 40 H 6.850772 5.128925 4.619098 4.608421 4.789670 41 H 3.912857 3.807905 2.725397 3.871122 3.833100 42 H 5.363937 6.109063 5.433878 6.185365 6.093908 43 H 4.888076 5.066508 4.698356 5.102159 5.371892 44 H 2.733715 1.090376 2.190319 2.808001 4.226879 45 H 3.309026 1.090316 2.180561 2.761736 4.198525 46 H 6.023197 4.220343 2.781594 2.169475 1.092017 47 H 6.795519 4.715330 3.510878 2.171521 1.092352 48 H 5.800868 4.242443 2.824966 2.173960 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.226550 1.366003 0.000000 19 C 7.734895 6.613644 5.702191 0.000000 20 C 3.596567 2.537510 1.474678 4.227593 0.000000 21 C 4.716957 3.034699 2.503543 3.719528 1.400247 22 C 5.972929 4.411564 3.775454 2.453488 2.420878 23 C 6.316468 5.202721 4.266787 1.435411 2.792183 24 C 5.538497 4.939393 3.764822 2.453810 2.421020 25 C 4.155871 3.756701 2.486876 3.720114 1.399860 26 C 3.866576 6.243119 5.748652 10.259215 6.749793 27 C 4.882113 7.240911 6.555088 10.498855 7.364343 28 C 6.137794 8.534767 7.909125 11.834746 8.745869 29 C 6.585636 8.991347 8.551412 12.880210 9.539482 30 C 5.874114 8.214056 7.955390 12.694449 9.080088 31 C 4.527746 6.848264 6.598286 11.451661 7.747494 32 H 6.811479 8.020471 7.118185 8.895075 7.198057 33 H 5.697768 7.609171 7.193444 11.234818 8.049756 34 H 2.453035 4.195453 3.175718 7.072329 3.772608 35 H 2.120039 4.267232 4.329107 9.790120 5.699114 36 H 3.489707 1.079774 2.208813 6.611421 2.940109 37 H 4.822969 2.753469 2.729254 4.584641 2.161158 38 H 6.859516 5.077011 4.648581 2.675303 3.403657 39 H 6.179921 5.875744 4.633396 2.675817 3.403978 40 H 3.778656 4.023151 2.686553 4.593614 2.150940 41 H 4.904035 7.143540 6.283658 9.740994 6.905857 42 H 7.650811 10.059138 9.629242 13.898887 10.611377 43 H 6.517713 8.773104 8.654898 13.586165 9.854666 44 H 3.356483 5.096010 4.951612 9.788386 6.059928 45 H 2.579173 3.930721 3.509079 8.030362 4.423622 46 H 2.771857 4.805887 4.202476 8.590713 5.102950 47 H 2.697286 4.500694 4.416332 9.468135 5.611271 48 H 3.440300 5.716316 5.412446 10.249887 6.538507 21 22 23 24 25 21 C 0.000000 22 C 1.385588 0.000000 23 C 2.407628 1.399683 0.000000 24 C 2.789216 2.426682 1.399134 0.000000 25 C 2.414371 2.789133 2.407568 1.386121 0.000000 26 C 8.006229 9.042842 8.998484 7.905089 6.702801 27 C 8.679333 9.581667 9.338189 8.132281 7.056975 28 C 10.062543 10.964990 10.698732 9.472674 8.421774 29 C 10.818691 11.820820 11.681435 10.510848 9.378456 30 C 10.294099 11.396755 11.419956 10.343483 9.121486 31 C 8.937602 10.064677 10.148052 9.122218 7.867830 32 H 7.956627 8.390236 8.114237 7.365082 6.876686 33 H 9.047240 10.005540 10.067620 9.182590 8.135066 34 H 5.092128 5.978780 5.818680 4.709488 3.527019 35 H 6.793451 8.061545 8.385814 7.534765 6.162484 36 H 2.942549 4.261920 5.272441 5.281605 4.281435 37 H 1.084399 2.133358 3.385661 3.873378 3.401974 38 H 2.146819 1.083858 2.157579 3.408464 3.872966 39 H 3.873187 3.408572 2.157015 1.083979 2.147628 40 H 3.395675 3.872689 3.390743 2.142436 1.083573 41 H 8.239537 9.026949 8.651535 7.392878 6.419401 42 H 11.896692 12.887685 12.720297 11.530060 10.419588 43 H 11.021672 12.176498 12.283056 11.252925 9.998195 44 H 6.997534 8.149858 8.470040 7.717903 6.493635 45 H 5.342215 6.429701 6.725154 6.024593 4.851679 46 H 6.461632 7.448802 7.319268 6.159666 4.928192 47 H 6.816462 7.974046 8.117077 7.144733 5.828405 48 H 7.844072 8.946259 8.938227 7.824915 6.542804 26 27 28 29 30 26 C 0.000000 27 C 1.393754 0.000000 28 C 2.405824 1.385325 0.000000 29 C 2.825217 2.428903 1.384956 0.000000 30 C 2.443013 2.785957 2.380744 1.390392 0.000000 31 C 1.394866 2.378947 2.720519 2.394067 1.384313 32 H 5.560350 5.493733 6.271639 7.039097 7.092226 33 H 3.049779 3.543328 3.918335 3.900169 3.446535 34 H 3.196770 3.609117 4.993473 5.876969 5.634931 35 H 2.758459 4.040110 4.998645 5.055677 4.099480 36 H 7.296751 8.316096 9.604913 10.031112 9.209332 37 H 8.304978 9.118787 10.487620 11.129392 10.480475 38 H 10.014203 10.597853 11.982064 12.807760 12.337964 39 H 8.132086 8.174844 9.462188 10.593171 10.567429 40 H 5.898235 6.137589 7.480660 8.486261 8.320330 41 H 2.146050 1.081639 2.145997 3.402900 3.867489 42 H 3.908198 3.404878 2.147690 1.083163 2.162229 43 H 3.410113 3.868849 3.377277 2.162200 1.083385 44 H 2.752373 3.992652 4.928224 4.987443 4.058739 45 H 3.461343 4.469276 5.690230 6.121718 5.430932 46 H 3.332237 3.678114 4.770318 5.475796 5.248068 47 H 4.010329 4.743013 5.666746 5.990013 5.425695 48 H 2.668993 3.206046 3.956753 4.270936 3.875647 31 32 33 34 35 31 C 0.000000 32 H 6.400541 0.000000 33 H 2.984267 4.162726 0.000000 34 H 4.434776 5.024632 4.939349 0.000000 35 H 2.823900 7.125598 4.718401 3.490997 0.000000 36 H 7.845890 8.834514 8.538027 5.235701 5.212257 37 H 9.101818 8.414584 9.219146 5.622681 6.806397 38 H 10.991241 9.136856 10.837414 6.999527 8.928303 39 H 9.422630 7.412762 9.462530 4.996013 8.072242 40 H 7.124692 6.523468 7.562543 2.752256 5.623882 41 H 3.367014 5.155534 4.126104 3.169523 4.522610 42 H 3.386801 7.797764 4.662255 6.930382 6.062942 43 H 2.135603 7.884808 3.962573 6.556504 4.572176 44 H 2.821332 5.160900 2.696271 3.633705 2.562771 45 H 4.113724 4.605165 3.796750 2.539991 3.070055 46 H 4.258829 7.389495 6.179899 2.647865 3.061378 47 H 4.432943 8.586239 6.758528 3.888987 2.512596 48 H 3.076928 7.833772 5.641102 3.743108 2.473938 36 37 38 39 40 36 H 0.000000 37 H 2.336406 0.000000 38 H 4.726761 2.457294 0.000000 39 H 6.291992 4.957316 4.303463 0.000000 40 H 4.747687 4.298118 4.956530 2.472083 0.000000 41 H 8.219283 8.790492 10.065451 7.332946 5.455289 42 H 11.095016 12.212461 13.879137 11.571618 9.507687 43 H 9.719323 11.124352 13.085937 11.529269 9.238572 44 H 5.986112 7.001091 8.946141 8.242440 6.075837 45 H 4.836253 5.447997 7.241770 6.599043 4.561141 46 H 5.816736 6.899126 8.475707 6.380954 4.040944 47 H 5.392603 7.006858 8.907794 7.555835 5.157789 48 H 6.714069 8.125756 9.936710 8.086017 5.700474 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950466 2.518492 0.000000 44 H 4.475522 5.984415 4.538550 0.000000 45 H 4.538723 7.176912 6.087439 1.771982 0.000000 46 H 3.517707 6.435626 6.082517 4.761985 4.411199 47 H 4.911810 6.909421 6.006148 4.907024 4.852767 48 H 3.564073 5.172101 4.573785 4.424129 4.756220 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774631 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319159 0.0729718 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4727733444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4303181864 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000523 -0.000008 0.000144 Rot= 1.000000 0.000004 -0.000007 0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2802 2683. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728019 A.U. after 6 cycles NFock= 6 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000014820 0.000000859 -0.000014356 2 9 -0.000001643 0.000000258 0.000003798 3 9 -0.000011548 -0.000003746 0.000001082 4 8 0.000012106 0.000009367 -0.000007949 5 7 -0.000014352 0.000011329 -0.000000437 6 7 0.000005318 -0.000000216 -0.000007498 7 7 -0.000015141 0.000005559 -0.000002562 8 7 -0.000004191 0.000001195 0.000008561 9 7 -0.000015552 -0.000000884 -0.000014451 10 6 0.000006274 -0.000002259 0.000004852 11 6 0.000012055 -0.000019576 -0.000006297 12 6 0.000007554 0.000008599 -0.000001896 13 6 -0.000007440 0.000014670 0.000005908 14 6 0.000009641 0.000003295 0.000000176 15 6 -0.000013528 0.000004313 -0.000010437 16 6 -0.000020730 -0.000003503 0.000010829 17 6 0.000014755 0.000006262 0.000002923 18 6 -0.000000440 -0.000007298 0.000002551 19 6 0.000031447 -0.000019452 0.000020299 20 6 0.000002139 -0.000002423 0.000001576 21 6 -0.000003215 0.000006716 -0.000001319 22 6 -0.000000848 -0.000000603 -0.000001505 23 6 -0.000007614 0.000010688 -0.000003892 24 6 -0.000001734 0.000005230 -0.000001922 25 6 -0.000007894 -0.000011304 -0.000009240 26 6 0.000012192 -0.000017455 -0.000012478 27 6 0.000004282 0.000000798 -0.000013424 28 6 0.000000941 0.000007569 0.000015444 29 6 0.000003479 -0.000004431 -0.000002354 30 6 0.000001583 0.000000042 0.000002475 31 6 -0.000010334 0.000006861 -0.000008818 32 1 0.000009132 -0.000002542 -0.000001273 33 1 0.000012149 -0.000001770 0.000012232 34 1 0.000000844 -0.000004452 0.000009014 35 1 -0.000002568 0.000004549 0.000000629 36 1 0.000005494 0.000000853 0.000006741 37 1 -0.000002085 -0.000000559 -0.000005088 38 1 0.000004763 -0.000003324 0.000002967 39 1 0.000001905 -0.000002107 0.000000221 40 1 -0.000002921 0.000001096 0.000002111 41 1 -0.000004401 0.000002109 0.000000883 42 1 0.000000297 0.000002304 0.000002475 43 1 -0.000001522 0.000003154 0.000002122 44 1 0.000002061 -0.000004852 0.000005870 45 1 0.000000962 -0.000001779 -0.000000641 46 1 0.000004314 -0.000004358 0.000001172 47 1 -0.000001049 0.000001458 -0.000001487 48 1 -0.000000116 -0.000000241 0.000002411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031447 RMS 0.000007945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000022611 RMS 0.000005325 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 DE= 2.72D-08 DEPred=-6.82D-10 R=-4.00D+01 Trust test=-4.00D+01 RLast= 1.80D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00008 0.00214 0.00297 0.00420 0.00491 Eigenvalues --- 0.00766 0.00815 0.00908 0.01204 0.01484 Eigenvalues --- 0.01551 0.01611 0.01843 0.01885 0.01944 Eigenvalues --- 0.01990 0.02082 0.02114 0.02146 0.02170 Eigenvalues --- 0.02207 0.02229 0.02237 0.02248 0.02298 Eigenvalues --- 0.02329 0.02400 0.02451 0.02547 0.02733 Eigenvalues --- 0.02752 0.03240 0.03572 0.04413 0.04649 Eigenvalues --- 0.04881 0.04970 0.05107 0.05414 0.05540 Eigenvalues --- 0.05692 0.05868 0.06184 0.06388 0.07260 Eigenvalues --- 0.08017 0.08209 0.08417 0.09442 0.11104 Eigenvalues --- 0.11792 0.13290 0.13805 0.14379 0.14610 Eigenvalues --- 0.14905 0.15236 0.15484 0.15498 0.15817 Eigenvalues --- 0.15952 0.16013 0.16023 0.16502 0.17152 Eigenvalues --- 0.17513 0.18136 0.18246 0.19458 0.20114 Eigenvalues --- 0.21282 0.21628 0.22025 0.22329 0.22637 Eigenvalues --- 0.22717 0.22832 0.23391 0.23513 0.23802 Eigenvalues --- 0.24691 0.25002 0.25775 0.26616 0.27550 Eigenvalues --- 0.28292 0.28765 0.29442 0.29931 0.30739 Eigenvalues --- 0.31782 0.32544 0.33516 0.33607 0.34168 Eigenvalues --- 0.34432 0.34527 0.34627 0.34881 0.35190 Eigenvalues --- 0.35305 0.35349 0.35492 0.35523 0.35607 Eigenvalues --- 0.35684 0.35846 0.35975 0.36493 0.36661 Eigenvalues --- 0.37063 0.38159 0.38546 0.40131 0.41194 Eigenvalues --- 0.42187 0.42585 0.43734 0.43975 0.44752 Eigenvalues --- 0.45667 0.46017 0.46805 0.47114 0.48130 Eigenvalues --- 0.48395 0.48747 0.48979 0.49758 0.50048 Eigenvalues --- 0.50926 0.52883 0.54012 0.54530 0.60271 Eigenvalues --- 0.61935 0.66838 1.26964 Eigenvalue 1 is 7.58D-05 Eigenvector: D65 D67 D50 D63 D48 1 0.25928 0.24787 0.23710 0.23630 0.18107 D51 D73 D52 D30 D31 1 0.17286 0.17246 0.16384 0.16238 0.16141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 136 135 134 133 132 RFO step: Lambda=-1.44813414D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.01260 0.51825 0.11021 0.06192 0.29701 Iteration 1 RMS(Cart)= 0.00034036 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27541 0.00000 0.00001 0.00001 0.00002 3.27542 R2 3.24652 0.00002 0.00007 0.00000 0.00007 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54144 -0.00001 -0.00001 0.00000 -0.00001 2.54143 R5 2.65400 0.00001 0.00003 0.00000 0.00003 2.65403 R6 1.84106 0.00001 0.00002 0.00000 0.00002 1.84108 R7 2.55556 0.00001 0.00002 0.00000 0.00002 2.55558 R8 2.54017 -0.00001 -0.00002 0.00000 -0.00002 2.54015 R9 2.73565 0.00000 -0.00001 0.00000 -0.00001 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56895 0.00000 0.00001 0.00000 0.00002 2.56897 R12 2.49730 -0.00001 -0.00003 0.00000 -0.00003 2.49727 R13 2.46220 0.00000 0.00000 0.00000 0.00000 2.46220 R14 2.60717 -0.00001 -0.00001 -0.00001 -0.00002 2.60715 R15 2.19182 -0.00002 -0.00002 0.00000 -0.00002 2.19181 R16 2.04247 0.00001 0.00001 0.00000 0.00001 2.04248 R17 2.04184 -0.00002 -0.00004 0.00000 -0.00004 2.04181 R18 2.93580 0.00000 0.00000 0.00000 -0.00001 2.93579 R19 2.06051 -0.00001 -0.00001 0.00000 -0.00001 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95519 0.00002 0.00003 0.00001 0.00004 2.95523 R22 2.88410 0.00001 0.00003 0.00000 0.00003 2.88413 R23 2.90168 0.00001 0.00003 0.00000 0.00003 2.90170 R24 2.84679 0.00002 0.00004 0.00000 0.00004 2.84683 R25 2.06379 0.00000 0.00001 0.00000 0.00001 2.06380 R26 2.06361 0.00001 0.00003 0.00000 0.00003 2.06364 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 -0.00001 0.00000 -0.00001 2.06410 R29 2.58137 -0.00001 -0.00002 0.00000 -0.00002 2.58135 R30 2.04048 0.00000 0.00001 0.00000 0.00001 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71253 0.00002 0.00006 0.00000 0.00006 2.71260 R33 2.64608 0.00000 0.00000 0.00000 -0.00001 2.64608 R34 2.64535 0.00000 -0.00001 0.00000 -0.00001 2.64535 R35 2.61838 0.00001 0.00002 0.00000 0.00003 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00001 0.00000 0.00001 2.64502 R38 2.04820 0.00000 0.00001 0.00000 0.00001 2.04820 R39 2.64398 0.00000 0.00001 0.00000 0.00001 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04842 0.00000 0.00001 0.00000 0.00001 2.04843 R42 2.04766 0.00000 -0.00001 0.00000 -0.00001 2.04765 R43 2.63381 -0.00001 -0.00001 0.00000 -0.00001 2.63380 R44 2.63592 0.00001 0.00003 0.00000 0.00003 2.63594 R45 2.61789 -0.00001 -0.00003 0.00000 -0.00003 2.61786 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61719 0.00000 -0.00001 0.00000 -0.00001 2.61718 R48 2.62746 0.00000 0.00001 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 -0.00001 0.00000 -0.00001 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 -0.00001 -0.00003 0.00000 -0.00003 1.56332 A2 1.86069 0.00000 -0.00002 0.00000 -0.00001 1.86068 A3 1.91282 -0.00001 -0.00003 0.00000 -0.00003 1.91279 A4 2.11293 0.00001 0.00000 0.00000 0.00000 2.11294 A5 2.25556 0.00000 0.00001 0.00000 0.00001 2.25557 A6 1.78835 0.00000 0.00002 0.00000 0.00002 1.78837 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95766 0.00001 0.00002 0.00000 0.00002 1.95768 A9 2.00897 -0.00001 -0.00002 0.00000 -0.00002 2.00895 A10 2.12274 0.00001 0.00002 0.00000 0.00002 2.12276 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92891 0.00001 0.00003 0.00000 0.00003 1.92894 A13 2.14435 0.00000 0.00001 0.00000 0.00002 2.14437 A14 2.20990 -0.00001 -0.00005 0.00000 -0.00005 2.20985 A15 1.95450 -0.00001 -0.00001 -0.00001 -0.00001 1.95449 A16 1.90063 0.00000 0.00006 0.00000 0.00006 1.90069 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86024 A18 1.93129 0.00000 0.00003 0.00000 0.00003 1.93132 A19 1.91793 0.00000 -0.00006 0.00001 -0.00005 1.91788 A20 1.89712 0.00000 -0.00002 0.00000 -0.00002 1.89710 A21 1.91363 -0.00001 -0.00008 0.00000 -0.00008 1.91355 A22 1.92941 0.00001 0.00004 0.00000 0.00004 1.92945 A23 1.86965 0.00000 -0.00002 -0.00001 -0.00003 1.86962 A24 1.91496 0.00001 0.00006 0.00000 0.00007 1.91503 A25 1.90805 0.00001 0.00003 0.00000 0.00003 1.90809 A26 1.92757 -0.00001 -0.00004 0.00001 -0.00003 1.92754 A27 1.94412 -0.00001 -0.00001 0.00000 -0.00001 1.94411 A28 1.92657 0.00001 0.00007 -0.00001 0.00006 1.92663 A29 1.88493 0.00000 -0.00004 0.00001 -0.00003 1.88490 A30 1.91482 0.00000 0.00002 0.00000 0.00003 1.91484 A31 1.90226 0.00000 -0.00002 0.00000 -0.00002 1.90224 A32 1.88996 0.00000 -0.00002 0.00000 -0.00002 1.88994 A33 1.92284 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92531 0.00000 0.00002 0.00000 0.00002 1.92533 A35 1.92876 0.00000 0.00001 0.00000 0.00001 1.92876 A36 1.89868 0.00000 -0.00001 0.00000 -0.00001 1.89868 A37 1.89668 0.00000 -0.00002 0.00000 -0.00002 1.89666 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00001 0.00000 0.00000 1.98477 A40 2.14629 0.00001 0.00006 0.00000 0.00007 2.14636 A41 2.15203 -0.00001 -0.00007 0.00000 -0.00007 2.15196 A42 1.92594 0.00000 0.00002 0.00000 0.00001 1.92595 A43 2.10969 0.00000 0.00005 0.00000 0.00006 2.10975 A44 2.24734 -0.00001 -0.00007 0.00000 -0.00007 2.24727 A45 1.99295 0.00000 -0.00001 0.00000 -0.00001 1.99294 A46 2.08176 0.00000 -0.00001 0.00000 -0.00001 2.08175 A47 2.20842 0.00001 0.00002 0.00000 0.00002 2.20844 A48 2.11336 0.00000 0.00001 0.00000 0.00001 2.11337 A49 2.09046 -0.00001 -0.00003 -0.00001 -0.00004 2.09043 A50 2.07936 0.00000 0.00002 0.00000 0.00002 2.07938 A51 2.10632 0.00000 -0.00001 0.00000 -0.00001 2.10631 A52 2.10032 0.00000 -0.00004 0.00000 -0.00004 2.10028 A53 2.07639 0.00001 0.00006 0.00000 0.00005 2.07645 A54 2.08795 0.00000 -0.00001 0.00000 -0.00001 2.08795 A55 2.09919 0.00001 0.00004 0.00000 0.00004 2.09923 A56 2.09601 0.00000 -0.00003 0.00000 -0.00003 2.09597 A57 2.09180 0.00001 0.00005 0.00000 0.00005 2.09185 A58 2.09292 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-3.13628 0.00000 -0.00004 0.00002 -0.00002 -3.13630 D30 0.95237 -0.00001 0.00004 0.00002 0.00006 0.95242 D31 3.07448 0.00001 0.00008 0.00002 0.00010 3.07458 D32 -1.09242 0.00000 0.00010 0.00003 0.00012 -1.09229 D33 3.07642 0.00000 0.00013 0.00001 0.00014 3.07656 D34 -1.08465 0.00001 0.00018 0.00001 0.00018 -1.08447 D35 1.03164 0.00000 0.00019 0.00002 0.00021 1.03185 D36 -1.11156 0.00000 0.00009 0.00001 0.00010 -1.11146 D37 1.01055 0.00001 0.00013 0.00001 0.00014 1.01069 D38 3.12684 0.00000 0.00015 0.00002 0.00017 3.12700 D39 -1.04218 0.00000 -0.00004 0.00002 -0.00002 -1.04221 D40 1.08954 0.00000 0.00002 0.00002 0.00004 1.08958 D41 -3.13052 0.00000 0.00002 0.00001 0.00003 -3.13049 D42 3.12838 0.00000 -0.00001 0.00001 0.00000 3.12838 D43 -1.02309 0.00000 0.00006 0.00001 0.00007 -1.02302 D44 1.04005 0.00000 0.00005 0.00001 0.00006 1.04010 D45 1.02387 -0.00001 -0.00007 0.00001 -0.00006 1.02381 D46 -3.12759 0.00000 0.00000 0.00001 0.00000 -3.12759 D47 -1.06446 0.00000 -0.00001 0.00000 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D66 1.36122 0.00000 0.00025 -0.00005 0.00020 1.36141 D67 0.30957 0.00000 0.00011 -0.00007 0.00003 0.30961 D68 -2.84772 0.00000 0.00022 -0.00005 0.00018 -2.84754 D69 -0.01478 0.00001 0.00012 -0.00001 0.00011 -0.01467 D70 3.13755 0.00000 0.00010 -0.00002 0.00008 3.13763 D71 3.10439 0.00000 0.00005 0.00000 0.00004 3.10443 D72 -0.02647 0.00000 0.00003 -0.00002 0.00001 -0.02646 D73 2.83243 0.00000 -0.00041 -0.00005 -0.00046 2.83197 D74 -0.30695 0.00000 -0.00042 -0.00003 -0.00045 -0.30741 D75 -0.32039 0.00000 -0.00039 -0.00004 -0.00043 -0.32081 D76 2.82341 0.00000 -0.00040 -0.00001 -0.00042 2.82299 D77 3.13261 0.00000 -0.00005 0.00003 -0.00003 3.13259 D78 -0.02762 0.00000 0.00003 0.00002 0.00005 -0.02757 D79 -0.01117 0.00000 -0.00004 0.00001 -0.00004 -0.01121 D80 3.11178 0.00000 0.00004 -0.00001 0.00004 3.11182 D81 -3.13617 0.00000 -0.00002 -0.00002 -0.00004 -3.13622 D82 -0.00116 0.00000 0.00006 -0.00002 0.00003 -0.00113 D83 0.00758 0.00000 -0.00003 0.00000 -0.00003 0.00755 D84 -3.14060 0.00000 0.00004 0.00000 0.00004 -3.14055 D85 0.00723 0.00000 0.00005 -0.00001 0.00004 0.00727 D86 3.13912 0.00000 0.00008 -0.00001 0.00007 3.13919 D87 -3.11598 0.00000 -0.00003 0.00000 -0.00003 -3.11601 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13770 0.00001 0.00028 0.00000 0.00028 3.13798 D90 0.00040 0.00000 0.00002 0.00000 0.00002 0.00042 D91 0.00579 0.00000 0.00025 0.00000 0.00025 0.00604 D92 -3.13152 0.00000 -0.00002 0.00001 -0.00001 -3.13153 D93 -3.14124 -0.00001 -0.00036 0.00001 -0.00035 -3.14159 D94 0.00344 -0.00001 -0.00029 0.00001 -0.00028 0.00316 D95 -0.00393 0.00000 -0.00009 0.00001 -0.00009 -0.00402 D96 3.14075 0.00000 -0.00002 0.00000 -0.00002 3.14073 D97 -0.00012 0.00000 0.00010 -0.00001 0.00009 -0.00002 D98 -3.13510 0.00000 0.00002 -0.00001 0.00002 -3.13509 D99 3.13838 0.00000 0.00003 0.00000 0.00003 3.13841 D100 0.00340 0.00000 -0.00005 0.00000 -0.00005 0.00335 D101 -3.10983 0.00000 0.00020 0.00000 0.00020 -3.10964 D102 0.02704 0.00000 0.00014 0.00000 0.00014 0.02718 D103 0.00172 0.00000 0.00002 0.00000 0.00003 0.00175 D104 3.13860 0.00000 -0.00003 0.00000 -0.00003 3.13857 D105 -0.02202 0.00000 -0.00015 0.00000 -0.00015 -0.02217 D106 3.10893 0.00000 -0.00022 -0.00001 -0.00023 3.10870 D107 -3.13282 0.00000 0.00002 0.00000 0.00002 -3.13279 D108 -0.00188 0.00000 -0.00005 0.00000 -0.00005 -0.00193 D109 3.13907 0.00000 0.00011 0.00000 0.00011 3.13918 D110 -0.00044 0.00000 0.00001 0.00000 0.00001 -0.00043 D111 0.00223 0.00000 0.00016 0.00000 0.00016 0.00239 D112 -3.13727 0.00000 0.00006 0.00000 0.00007 -3.13721 D113 -3.14031 0.00000 -0.00011 0.00000 -0.00012 -3.14042 D114 0.00078 0.00000 -0.00016 -0.00001 -0.00016 0.00061 D115 -0.00081 0.00000 -0.00002 0.00000 -0.00002 -0.00083 D116 3.14027 0.00000 -0.00006 -0.00001 -0.00007 3.14021 D117 0.00069 0.00000 -0.00001 0.00000 -0.00001 0.00069 D118 3.14118 0.00000 -0.00002 0.00000 -0.00002 3.14116 D119 -3.14039 0.00000 0.00003 0.00001 0.00004 -3.14035 D120 0.00010 0.00000 0.00002 0.00000 0.00002 0.00013 D121 3.13180 0.00000 -0.00003 0.00000 -0.00003 3.13176 D122 0.00067 0.00000 0.00004 0.00000 0.00004 0.00071 D123 -0.00872 0.00000 -0.00002 0.00000 -0.00001 -0.00873 D124 -3.13984 0.00000 0.00006 0.00001 0.00006 -3.13978 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001944 0.000006 NO RMS Displacement 0.000340 0.000004 NO Predicted change in Energy=-2.780448D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992916 7.927640 6.677162 2 9 0 -2.007222 10.812262 2.835639 3 9 0 2.411887 9.469749 -0.000221 4 8 0 1.072958 8.393453 4.471016 5 7 0 1.117292 11.169518 5.084541 6 7 0 2.151573 10.906323 5.915116 7 7 0 2.700024 12.550382 4.462669 8 7 0 -0.511385 7.358166 6.486178 9 7 0 3.789839 4.282108 11.978669 10 6 0 3.071525 11.758923 5.503658 11 6 0 1.464455 12.144980 4.227339 12 6 0 -0.104923 10.396103 5.145253 13 6 0 -0.064535 9.169012 4.193337 14 6 0 -1.365214 8.319377 4.372081 15 6 0 -1.373707 7.104168 3.433463 16 6 0 -1.499375 7.859248 5.800283 17 6 0 -2.209266 7.235655 8.040481 18 6 0 -0.890943 7.007117 7.765288 19 6 0 2.997910 4.744438 11.268484 20 6 0 0.109701 6.429044 8.681377 21 6 0 -0.108370 6.398560 10.064200 22 6 0 0.832864 5.843765 10.916358 23 6 0 2.017559 5.316325 10.389645 24 6 0 2.251315 5.349046 9.010558 25 6 0 1.300627 5.902678 8.167341 26 6 0 0.062339 9.652427 2.751271 27 6 0 1.187877 9.325601 1.997032 28 6 0 1.313117 9.799880 0.701479 29 6 0 0.352738 10.600432 0.105764 30 6 0 -0.775815 10.932649 0.846841 31 6 0 -0.899439 10.457755 2.141254 32 1 0 4.042500 11.816173 5.974968 33 1 0 0.795234 12.524352 3.468622 34 1 0 0.904867 7.946714 5.320337 35 1 0 -2.219847 8.956928 4.135767 36 1 0 -2.757774 7.022037 8.945704 37 1 0 -1.011544 6.825698 10.485804 38 1 0 0.658298 5.825647 11.985917 39 1 0 3.170047 4.940562 8.605481 40 1 0 1.475445 5.924334 7.098187 41 1 0 1.961242 8.705641 2.430033 42 1 0 0.485229 10.954015 -0.909452 43 1 0 -1.559189 11.555893 0.432571 44 1 0 -0.946184 11.045198 4.900580 45 1 0 -0.210435 10.061382 6.177540 46 1 0 -0.494461 6.482349 3.614564 47 1 0 -2.270251 6.502720 3.599890 48 1 0 -1.365032 7.426581 2.389890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904073 0.000000 3 F 8.727968 5.419683 0.000000 4 O 4.649235 4.244125 4.789896 0.000000 5 N 5.471748 3.866236 5.515432 2.843399 0.000000 6 N 5.993249 5.175673 6.092841 3.092467 1.352354 7 N 7.660502 5.275078 5.430535 4.464020 2.190559 8 N 2.553188 5.243542 7.421433 2.764568 4.375337 9 N 9.348884 12.642935 13.126468 8.980504 10.104846 10 C 7.268651 5.814478 5.997343 4.048087 2.083766 11 C 6.607250 3.970580 5.091831 3.779763 1.344189 12 C 4.096408 3.020967 5.802444 2.419216 1.447642 13 C 4.035568 2.884033 4.879450 1.404452 2.488570 14 C 2.848906 2.997883 5.891254 2.441302 3.846263 15 C 3.717731 3.809027 5.631774 2.953801 5.045612 16 C 1.733279 4.215129 7.178964 2.944354 4.279851 17 C 1.718019 6.318490 9.539346 4.985436 5.939600 18 C 2.539620 6.326661 8.790698 4.078120 5.342751 19 C 8.191642 11.531812 12.233385 7.951498 9.113700 20 C 3.986088 7.607010 9.482409 4.744882 6.035276 21 C 4.704330 8.679775 10.820188 6.054654 7.004376 22 C 6.078644 9.902023 11.610890 6.935487 7.902824 23 C 6.760647 10.171882 11.196238 6.737296 7.950753 24 C 6.292522 9.279627 9.909597 5.591456 7.111787 25 C 4.975501 7.966989 8.981534 4.463027 6.105478 26 C 5.265176 2.373903 3.622769 2.358789 2.976347 27 C 6.429381 3.622441 2.346913 2.646262 3.596904 28 C 7.599736 4.074826 1.344866 4.030524 4.596247 29 C 7.843500 3.614761 2.351546 4.944178 5.069183 30 C 6.923745 2.342258 3.608190 4.795844 4.647372 31 C 5.599874 1.354632 4.065335 3.685035 3.638235 32 H 8.069129 6.889293 6.623253 4.774418 3.125358 33 H 6.765691 3.344500 4.896635 4.259842 2.133188 34 H 4.127232 4.781772 5.735772 0.974257 3.238393 35 H 2.848817 2.275479 6.230757 3.357448 4.114879 36 H 2.453913 7.229247 10.618204 6.047984 6.864860 37 H 4.432365 8.683840 11.343174 6.555965 7.250818 38 H 6.777360 10.756342 12.649982 7.952314 8.740515 39 H 7.114995 9.724815 9.754304 5.780487 7.443836 40 H 4.914951 7.361394 7.989636 3.627750 5.629831 41 H 6.571687 4.511216 2.587098 2.247693 3.718784 42 H 8.877677 4.500901 2.596489 5.987599 6.031077 43 H 7.363063 2.555084 4.506522 5.765263 5.380861 44 H 4.130923 2.333247 6.146261 3.360537 2.075387 45 H 3.541847 3.867889 6.737309 2.709485 2.045842 46 H 4.208402 4.652237 5.517072 2.615842 5.169926 47 H 3.467310 4.384679 6.609574 3.938372 5.954716 48 H 4.613216 3.474756 4.914497 3.348092 5.237619 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472904 6.431705 0.000000 9 N 9.128572 11.226856 7.624311 0.000000 10 C 1.320051 1.359440 5.759275 9.916880 0.000000 11 C 2.203404 1.321499 5.649768 11.283407 2.088230 12 C 2.438193 3.602022 3.345497 9.962213 3.474990 13 C 3.300591 4.375955 2.955665 9.967418 4.273107 14 C 4.630446 5.868200 2.474339 10.036647 5.726744 15 C 5.748268 6.878648 3.182323 10.375296 6.761104 16 C 4.756813 6.436684 1.302942 8.885053 6.015694 17 C 6.083412 8.071443 2.305140 7.760285 7.401499 18 C 5.280516 7.384451 1.379646 6.862068 6.587547 19 C 8.206319 10.360531 6.482066 1.159855 9.079738 20 C 5.645128 7.872613 2.463314 5.387475 6.875893 21 C 6.530097 8.781181 3.726327 4.831210 7.722938 22 C 7.237466 9.492897 4.871028 3.508700 8.324543 23 C 7.161526 9.376907 5.079540 2.595299 8.154188 24 C 6.362000 8.529002 4.247537 3.509287 7.352389 25 C 5.552755 7.737885 2.868474 4.832044 6.672847 26 C 3.993378 4.276028 4.420669 11.308379 4.590006 27 C 4.333448 4.331878 5.187554 11.482164 4.665362 28 C 5.395297 4.861617 6.538617 12.796678 5.476382 29 C 6.089165 5.319274 7.208930 13.881669 6.153954 30 C 5.853007 5.269984 6.681988 13.747453 6.096777 31 C 4.873594 4.766990 5.351299 12.526080 5.363521 32 H 2.099289 2.151360 6.393201 9.636929 1.080834 33 H 3.231564 2.148728 6.123918 12.219785 3.147817 34 H 3.266087 5.015172 1.926484 8.129316 4.388730 35 H 5.106421 6.101222 3.316521 10.930754 6.141736 36 H 6.955129 8.969267 3.347912 7.718635 8.262354 37 H 6.895506 9.100873 4.065796 5.634872 8.113565 38 H 8.055915 10.295142 5.827856 3.491291 9.113018 39 H 6.623115 8.677163 4.887658 3.492292 7.491398 40 H 5.164980 7.235334 2.525455 5.645567 6.255591 41 H 4.126140 4.411286 4.937801 10.681192 4.472407 42 H 7.025218 6.026059 8.283640 14.884167 6.961665 43 H 6.652066 5.947402 7.440762 14.657162 6.870273 44 H 3.262616 3.968901 4.037000 10.875138 4.124935 45 H 2.522275 4.196031 2.737371 9.113467 3.755932 46 H 5.644961 6.909779 3.002251 9.651660 6.642828 47 H 6.656163 7.875420 3.486553 10.576376 7.732177 48 H 6.074729 6.861081 4.184849 11.331597 6.938859 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345945 1.553553 0.000000 14 C 4.760590 2.549298 1.563840 0.000000 15 C 5.839109 3.921336 2.560258 1.535516 0.000000 16 C 5.442972 2.968029 2.521215 1.506479 2.487524 17 C 7.220648 4.774834 4.810225 3.917146 4.684022 18 C 6.668030 4.355185 4.256239 3.668897 4.359723 19 C 10.329435 8.891729 8.888933 8.909400 9.277226 20 C 7.371956 5.318627 5.261205 4.931405 5.495170 21 C 8.340508 6.338486 6.491868 6.137541 6.787167 22 C 9.211253 7.410053 7.553913 7.334014 7.902613 23 C 9.214688 7.603468 7.587657 7.528117 7.942640 24 C 8.347638 6.779766 6.569697 6.589204 6.879333 25 C 7.383549 5.594592 5.322153 5.229831 5.568235 26 C 3.218311 2.512405 1.526217 2.538100 3.003537 27 C 3.605504 3.567716 2.533142 3.629273 3.682365 28 C 4.237226 4.702493 3.806441 4.778982 4.685042 29 C 4.539705 5.064351 4.351015 5.133813 5.126212 30 C 4.232768 4.383414 3.849074 4.427629 4.658900 31 C 3.575818 3.107904 2.563000 3.125092 3.625090 32 H 3.131874 4.461630 5.200904 6.636279 7.615611 33 H 1.080478 2.854963 3.538745 4.813064 5.838145 34 H 4.374154 2.655153 1.924547 2.488239 3.076049 35 H 4.873002 2.750126 2.166487 1.092114 2.154507 36 H 8.144613 5.732832 5.869244 4.953820 5.683941 37 H 8.578678 6.487776 6.781083 6.303472 7.067123 38 H 10.038894 8.262340 8.510280 8.263400 8.883025 39 H 8.601209 7.243033 6.914428 7.064464 7.216416 40 H 6.851155 5.129155 4.619267 4.608386 4.789560 41 H 3.912308 3.807771 2.725385 3.871183 3.833207 42 H 5.363198 6.108927 5.433869 6.185471 6.094085 43 H 4.887710 5.066494 4.698356 5.102196 5.371927 44 H 2.733854 1.090371 2.190336 2.808024 4.226928 45 H 3.309067 1.090316 2.180521 2.761843 4.198604 46 H 6.023142 4.220453 2.781722 2.169497 1.092031 47 H 6.795353 4.715424 3.510908 2.171546 1.092350 48 H 5.800475 4.242400 2.824851 2.173975 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734910 6.613686 5.702217 0.000000 20 C 3.596569 2.537514 1.474678 4.227620 0.000000 21 C 4.716936 3.034787 2.503550 3.719595 1.400244 22 C 5.972916 4.411642 3.775466 2.453555 2.420879 23 C 6.316448 5.202735 4.266780 1.435444 2.792176 24 C 5.538470 4.939345 3.764795 2.453810 2.421005 25 C 4.155856 3.756630 2.486848 3.720132 1.399857 26 C 3.866641 6.243133 5.748632 10.259086 6.749710 27 C 4.882237 7.240976 6.555123 10.498719 7.364304 28 C 6.137912 8.534834 7.909159 11.834594 8.745828 29 C 6.585739 8.991403 8.551430 12.880059 9.539427 30 C 5.874174 8.214073 7.955372 12.694313 9.080007 31 C 4.527765 6.848245 6.598237 11.451535 7.747392 32 H 6.811765 8.020728 7.118365 8.895050 7.198105 33 H 5.697813 7.609155 7.193359 11.234620 8.049568 34 H 2.453238 4.195547 3.175777 7.072189 3.772558 35 H 2.120046 4.267281 4.329107 9.790082 5.699084 36 H 3.489722 1.079778 2.208769 6.611404 2.940055 37 H 4.822894 2.753581 2.729224 4.584752 2.161130 38 H 6.859530 5.077156 4.648627 2.675351 3.403679 39 H 6.179916 5.875686 4.633381 2.675758 3.403977 40 H 3.778624 4.023006 2.686491 4.593629 2.150925 41 H 4.904166 7.143608 6.283700 9.740843 6.905824 42 H 7.650933 10.059215 9.629276 13.898724 10.611332 43 H 6.517752 8.773103 8.654862 13.586025 9.854570 44 H 3.356451 5.095780 4.951333 9.788036 6.059553 45 H 2.579357 3.930726 3.508927 8.030011 4.423297 46 H 2.771836 4.805910 4.202510 8.590662 5.102984 47 H 2.697433 4.501085 4.416723 9.468495 5.611694 48 H 3.440353 5.716499 5.412542 10.249809 6.538557 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407637 1.399686 0.000000 24 C 2.789220 2.426689 1.399140 0.000000 25 C 2.414383 2.789152 2.407579 1.386121 0.000000 26 C 8.005980 9.042580 8.998301 7.905022 6.702819 27 C 8.679114 9.581419 9.338020 8.132247 7.057041 28 C 10.062313 10.964727 10.698554 9.472641 8.421842 29 C 10.818447 11.820547 11.681251 10.510804 9.378507 30 C 10.293840 11.396480 11.419769 10.343423 9.121509 31 C 8.937333 10.064404 10.147863 9.122143 7.867829 32 H 7.956260 8.389800 8.114049 7.365249 6.877048 33 H 9.046739 10.005020 10.067288 9.182497 8.135106 34 H 5.091921 5.978547 5.818497 4.709409 3.527058 35 H 6.793372 8.061467 8.385737 7.534699 6.162448 36 H 2.942635 4.261981 5.272402 5.281484 4.281288 37 H 1.084399 2.133404 3.385693 3.873384 3.401966 38 H 2.146859 1.083862 2.157564 3.408461 3.872989 39 H 3.873194 3.408571 2.157005 1.083982 2.147642 40 H 3.395672 3.872703 3.390760 2.142450 1.083568 41 H 8.239322 9.026698 8.651362 7.392847 6.419480 42 H 11.896451 12.887408 12.720109 11.530019 10.419647 43 H 11.021398 12.176210 12.282860 11.252855 9.998202 44 H 6.996867 8.149202 8.469568 7.717646 6.493488 45 H 5.341611 6.429087 6.724682 6.024310 4.851539 46 H 6.461725 7.448878 7.319261 6.159579 4.928097 47 H 6.817029 7.974600 8.117488 7.144987 5.828621 48 H 7.844173 8.946324 8.938187 7.824791 6.542702 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405793 1.385309 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443015 2.785969 2.380742 1.390394 0.000000 31 C 1.394880 2.378962 2.720507 2.394060 1.384309 32 H 5.560189 5.493249 6.270937 7.038460 7.091858 33 H 3.049538 3.542845 3.917656 3.899497 3.446077 34 H 3.196781 3.609125 4.993470 5.876975 5.634950 35 H 2.758426 4.040135 4.998673 5.055712 4.099479 36 H 7.296778 8.316165 9.604988 10.031188 9.209376 37 H 8.304614 9.118455 10.487269 11.129021 10.480086 38 H 10.013894 10.597544 11.981729 12.807418 12.337631 39 H 8.132114 8.174910 9.462261 10.593231 10.567469 40 H 5.898408 6.137841 7.480914 8.486480 8.320499 41 H 2.146027 1.081635 2.146001 3.402902 3.867498 42 H 3.908179 3.404863 2.147679 1.083161 2.162233 43 H 3.410118 3.868864 3.377282 2.162215 1.083387 44 H 2.752536 3.992721 4.928256 4.987512 4.058878 45 H 3.461353 4.469149 5.690065 6.121617 5.430940 46 H 3.332370 3.678417 4.770682 5.476133 5.248296 47 H 4.010209 4.743043 5.666796 5.990011 5.425577 48 H 2.668777 3.205926 3.956736 4.270983 3.875653 31 32 33 34 35 31 C 0.000000 32 H 6.400424 0.000000 33 H 2.984065 4.162694 0.000000 34 H 4.434796 5.024540 4.939194 0.000000 35 H 2.823834 7.125653 4.718295 3.491071 0.000000 36 H 7.845897 8.834746 8.538018 5.235766 5.212356 37 H 9.101424 8.414027 9.218457 5.622398 6.806255 38 H 10.990921 9.136232 10.836776 6.999262 8.928241 39 H 9.422651 7.413150 9.462606 4.996014 8.072205 40 H 7.124827 6.524198 7.562848 2.752513 5.623855 41 H 3.367015 5.154959 4.125626 3.169504 4.522630 42 H 3.386796 7.796969 4.661500 6.930384 6.063004 43 H 2.135596 7.884467 3.962174 6.556523 4.572170 44 H 2.821552 5.160976 2.696468 3.633619 2.562817 45 H 4.113811 4.605191 3.796818 2.539787 3.070243 46 H 4.258932 7.389533 6.179839 2.648045 3.061397 47 H 4.432724 8.586303 6.758289 3.889271 2.512536 48 H 3.076786 7.833435 5.640716 3.743060 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336616 0.000000 38 H 4.726922 2.457400 0.000000 39 H 6.291848 4.957324 4.303441 0.000000 40 H 4.747464 4.298083 4.956548 2.472128 0.000000 41 H 8.219343 8.790170 10.065135 7.333020 5.455578 42 H 11.095116 12.212092 13.878784 11.571681 9.507918 43 H 9.719355 11.123944 13.085593 11.529298 9.238717 44 H 5.985875 7.000227 8.945393 8.242343 6.075936 45 H 4.836247 5.447253 7.241090 6.598890 4.561244 46 H 5.816778 6.899218 8.475828 6.380829 4.040735 47 H 5.393060 7.007458 8.908438 7.555999 5.157795 48 H 6.714319 8.125874 9.936829 8.085839 5.700274 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950477 2.518517 0.000000 44 H 4.475517 5.984457 4.538688 0.000000 45 H 4.538504 7.176781 6.087476 1.771961 0.000000 46 H 3.518042 6.436016 6.082727 4.762088 4.411235 47 H 4.911920 6.909476 6.006003 4.907041 4.852957 48 H 3.563945 5.172225 4.573839 4.424182 4.756213 46 47 48 46 H 0.000000 47 H 1.775968 0.000000 48 H 1.774625 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319164 0.0729746 0.0655468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4817565127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4393003159 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000555 0.000023 -0.000158 Rot= 1.000000 -0.000004 0.000008 -0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3641 3505. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 6 cycles NFock= 6 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001114 0.000001271 0.000000292 2 9 0.000001504 0.000001230 0.000001576 3 9 -0.000001874 -0.000000596 -0.000000539 4 8 -0.000000623 -0.000001728 0.000001080 5 7 0.000002498 0.000000717 -0.000000067 6 7 0.000001505 -0.000001206 0.000000156 7 7 0.000001981 -0.000002641 -0.000001308 8 7 0.000001348 0.000000554 -0.000000044 9 7 -0.000000230 -0.000002753 -0.000002324 10 6 0.000001357 -0.000001095 -0.000000350 11 6 0.000002400 0.000000619 0.000000265 12 6 0.000000164 -0.000000317 0.000000445 13 6 0.000000293 -0.000000874 -0.000000434 14 6 -0.000000138 0.000000789 0.000001787 15 6 -0.000001315 0.000001710 0.000000038 16 6 -0.000002038 0.000002453 0.000000164 17 6 0.000000744 0.000001422 0.000001523 18 6 -0.000001707 0.000000018 0.000000955 19 6 -0.000001112 -0.000002808 -0.000001772 20 6 0.000000629 -0.000000752 -0.000000435 21 6 0.000000781 0.000000359 0.000001318 22 6 0.000001118 -0.000001601 -0.000001021 23 6 0.000000090 -0.000001103 -0.000001916 24 6 0.000000115 -0.000001635 0.000000196 25 6 -0.000000844 -0.000002035 -0.000000920 26 6 -0.000000992 0.000000779 0.000000338 27 6 -0.000000091 -0.000000312 -0.000000463 28 6 -0.000000727 0.000000066 -0.000000644 29 6 -0.000000441 0.000000844 0.000000187 30 6 -0.000000396 0.000001364 0.000001346 31 6 -0.000001327 0.000001923 0.000000939 32 1 0.000002291 -0.000002314 -0.000000977 33 1 0.000001440 0.000000071 0.000000882 34 1 -0.000000486 0.000000278 -0.000001153 35 1 -0.000000566 0.000002362 0.000000874 36 1 0.000000557 0.000001566 0.000001129 37 1 0.000000431 0.000000104 -0.000000019 38 1 0.000000628 -0.000001300 -0.000000549 39 1 -0.000001211 -0.000002124 -0.000001812 40 1 -0.000000787 -0.000000715 -0.000001140 41 1 -0.000001302 -0.000000448 -0.000000900 42 1 -0.000001204 0.000000866 0.000000200 43 1 0.000000138 0.000001817 0.000000905 44 1 0.000001380 0.000001508 0.000000412 45 1 0.000001263 -0.000000317 0.000000516 46 1 -0.000002235 0.000000732 0.000000209 47 1 -0.000002170 0.000001909 0.000000720 48 1 -0.000001950 0.000001341 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002808 RMS 0.000001233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002514 RMS 0.000000459 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 DE= -2.73D-08 DEPred=-2.78D-08 R= 9.81D-01 Trust test= 9.81D-01 RLast= 1.73D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00183 0.00263 0.00341 0.00426 0.00614 Eigenvalues --- 0.00802 0.00871 0.00910 0.01204 0.01508 Eigenvalues --- 0.01586 0.01686 0.01846 0.01888 0.01936 Eigenvalues --- 0.02003 0.02052 0.02106 0.02145 0.02157 Eigenvalues --- 0.02204 0.02223 0.02243 0.02299 0.02332 Eigenvalues --- 0.02388 0.02455 0.02502 0.02581 0.02700 Eigenvalues --- 0.02830 0.03438 0.03698 0.04021 0.04497 Eigenvalues --- 0.04859 0.05004 0.05041 0.05457 0.05536 Eigenvalues --- 0.05648 0.05823 0.06345 0.06725 0.07457 Eigenvalues --- 0.08237 0.08367 0.08629 0.09468 0.11661 Eigenvalues --- 0.12038 0.13255 0.14166 0.14437 0.14701 Eigenvalues --- 0.14968 0.15240 0.15474 0.15590 0.15803 Eigenvalues --- 0.15957 0.16023 0.16038 0.16694 0.17270 Eigenvalues --- 0.17595 0.17949 0.18524 0.19690 0.20321 Eigenvalues --- 0.21333 0.21632 0.22040 0.22385 0.22528 Eigenvalues --- 0.22786 0.23087 0.23349 0.23773 0.24021 Eigenvalues --- 0.24677 0.25309 0.25870 0.25978 0.27505 Eigenvalues --- 0.28482 0.29107 0.29813 0.30173 0.31398 Eigenvalues --- 0.32183 0.32889 0.33597 0.34035 0.34323 Eigenvalues --- 0.34476 0.34592 0.34818 0.35051 0.35243 Eigenvalues --- 0.35396 0.35414 0.35517 0.35532 0.35626 Eigenvalues --- 0.35745 0.35940 0.36038 0.36624 0.36794 Eigenvalues --- 0.37463 0.38302 0.39288 0.40686 0.41480 Eigenvalues --- 0.42673 0.43012 0.43613 0.44324 0.44879 Eigenvalues --- 0.46049 0.46457 0.47014 0.47117 0.48237 Eigenvalues --- 0.48909 0.49045 0.49465 0.50016 0.51135 Eigenvalues --- 0.52122 0.53159 0.54145 0.54535 0.60332 Eigenvalues --- 0.63573 0.67041 1.27386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 137 136 135 134 133 RFO step: Lambda=-1.08424229D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.53158 0.00810 0.42011 0.04544 -0.00524 Iteration 1 RMS(Cart)= 0.00004797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46220 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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0.00001 0.00000 0.00000 3.10870 D107 -3.13279 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 -0.00001 -0.00001 -0.00194 D109 3.13918 0.00000 0.00000 0.00000 0.00001 3.13918 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14042 0.00000 0.00000 -0.00001 -0.00001 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 -0.00001 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00001 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13176 0.00000 0.00000 0.00000 0.00001 3.13177 D122 0.00071 0.00000 0.00000 0.00001 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.819868D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992908 7.927623 6.677162 2 9 0 -2.007183 10.812293 2.835664 3 9 0 2.411846 9.469657 -0.000261 4 8 0 1.072976 8.393459 4.471028 5 7 0 1.117299 11.169560 5.084523 6 7 0 2.151590 10.906398 5.915094 7 7 0 2.699999 12.550443 4.462617 8 7 0 -0.511365 7.358198 6.486199 9 7 0 3.789798 4.282028 11.978677 10 6 0 3.071522 11.759010 5.503617 11 6 0 1.464436 12.145018 4.227305 12 6 0 -0.104903 10.396122 5.145251 13 6 0 -0.064513 9.169022 4.193344 14 6 0 -1.365198 8.319398 4.372098 15 6 0 -1.373710 7.104188 3.433481 16 6 0 -1.499358 7.859270 5.800300 17 6 0 -2.209261 7.235639 8.040484 18 6 0 -0.890933 7.007122 7.765300 19 6 0 2.997876 4.744376 11.268496 20 6 0 0.109707 6.429041 8.681389 21 6 0 -0.108394 6.398505 10.064206 22 6 0 0.832828 5.843688 10.916363 23 6 0 2.017543 5.316290 10.389656 24 6 0 2.251333 5.349070 9.010578 25 6 0 1.300652 5.902712 8.167358 26 6 0 0.062354 9.652423 2.751273 27 6 0 1.187873 9.325564 1.997018 28 6 0 1.313100 9.799825 0.701457 29 6 0 0.352729 10.600394 0.105751 30 6 0 -0.775805 10.932642 0.846844 31 6 0 -0.899419 10.457763 2.141263 32 1 0 4.042500 11.816286 5.974918 33 1 0 0.795197 12.524372 3.468595 34 1 0 0.904881 7.946730 5.320353 35 1 0 -2.219825 8.956959 4.135786 36 1 0 -2.757774 7.022003 8.945700 37 1 0 -1.011589 6.825608 10.485802 38 1 0 0.658234 5.825517 11.985916 39 1 0 3.170082 4.940619 8.605505 40 1 0 1.475496 5.924413 7.098209 41 1 0 1.961230 8.705590 2.430011 42 1 0 0.485207 10.953963 -0.909471 43 1 0 -1.559171 11.555897 0.432577 44 1 0 -0.946173 11.045205 4.900581 45 1 0 -0.210399 10.061402 6.177541 46 1 0 -0.494479 6.482349 3.614591 47 1 0 -2.270268 6.502759 3.599905 48 1 0 -1.365022 7.426595 2.389907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904089 0.000000 3 F 8.727956 5.419683 0.000000 4 O 4.649241 4.244120 4.789906 0.000000 5 N 5.471787 3.866186 5.515483 2.843428 0.000000 6 N 5.993305 5.175630 6.092897 3.092507 1.352354 7 N 7.660540 5.275008 5.430613 4.464056 2.190559 8 N 2.553187 5.243534 7.421427 2.764564 4.375354 9 N 9.348877 12.642944 13.126507 8.980522 10.104935 10 C 7.268703 5.814421 5.997414 4.048130 2.083766 11 C 6.607279 3.970511 5.091902 3.779794 1.344189 12 C 4.096439 3.020937 5.802470 2.419222 1.447644 13 C 4.035582 2.884025 4.879452 1.404453 2.488580 14 C 2.848903 2.997882 5.891238 2.441303 3.846266 15 C 3.717703 3.809031 5.631738 2.953810 5.045624 16 C 1.733277 4.215127 7.178954 2.944355 4.279866 17 C 1.718019 6.318501 9.539343 4.985443 5.939650 18 C 2.539618 6.326662 8.790698 4.078124 5.342794 19 C 8.191635 11.531820 12.233421 7.951516 9.113785 20 C 3.986087 7.607012 9.482417 4.744888 6.035330 21 C 4.704327 8.679790 10.820217 6.054678 7.004466 22 C 6.078639 9.902040 11.610927 6.935513 7.902923 23 C 6.760642 10.171886 11.196263 6.737309 7.950827 24 C 6.292521 9.279619 9.909602 5.591453 7.111824 25 C 4.975500 7.966977 8.981528 4.463016 6.105504 26 C 5.265185 2.373901 3.622769 2.358793 2.976352 27 C 6.429379 3.622440 2.346912 2.646270 3.596942 28 C 7.599730 4.074826 1.344865 4.030532 4.596279 29 C 7.843496 3.614763 2.351546 4.944184 5.069190 30 C 6.923749 2.342259 3.608190 4.795847 4.647353 31 C 5.599883 1.354631 4.065336 3.685037 3.638212 32 H 8.069189 6.889237 6.623327 4.774464 3.125357 33 H 6.765703 3.344421 4.896714 4.259869 2.133187 34 H 4.127233 4.781762 5.735781 0.974256 3.238421 35 H 2.848821 2.275478 6.230741 3.357448 4.114864 36 H 2.453914 7.229261 10.618201 6.047993 6.864918 37 H 4.432358 8.683864 11.343211 6.555996 7.250924 38 H 6.777356 10.756370 12.650034 7.952351 8.740639 39 H 7.114994 9.724798 9.754297 5.780472 7.443853 40 H 4.914952 7.361366 7.989605 3.627711 5.629814 41 H 6.571683 4.511214 2.587097 2.247704 3.718844 42 H 8.877670 4.500901 2.596492 5.987606 6.031085 43 H 7.363071 2.555090 4.506521 5.765266 5.380832 44 H 4.130942 2.333211 6.146292 3.360541 2.075383 45 H 3.541891 3.867869 6.737326 2.709478 2.045845 46 H 4.208361 4.652248 5.517055 2.615863 5.169959 47 H 3.467270 4.384673 6.609529 3.938386 5.954724 48 H 4.613198 3.474769 4.914442 3.348092 5.237620 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472942 6.431730 0.000000 9 N 9.128693 11.226999 7.624312 0.000000 10 C 1.320052 1.359440 5.759314 9.917035 0.000000 11 C 2.203405 1.321499 5.649782 11.283514 2.088229 12 C 2.438196 3.602023 3.345494 9.962256 3.474991 13 C 3.300608 4.375962 2.955663 9.967439 4.273121 14 C 4.630464 5.868199 2.474340 10.036652 5.726757 15 C 5.748300 6.878658 3.182333 10.375296 6.761133 16 C 4.756847 6.436700 1.302943 8.885053 6.015724 17 C 6.083484 8.071501 2.305141 7.760276 7.401571 18 C 5.280583 7.384505 1.379647 6.862064 6.587617 19 C 8.206437 10.360666 6.482068 1.159855 9.079886 20 C 5.645210 7.872688 2.463315 5.387471 6.875984 21 C 6.530219 8.781300 3.726330 4.831207 7.723073 22 C 7.237600 9.493036 4.871032 3.508698 8.324699 23 C 7.161632 9.377020 5.079542 2.595298 8.154317 24 C 6.362064 8.529070 4.247539 3.509283 7.352470 25 C 5.552806 7.737933 2.868474 4.832040 6.672909 26 C 3.993385 4.276025 4.420666 11.308402 4.590010 27 C 4.333487 4.331922 5.187551 11.482194 4.665407 28 C 5.395330 4.861658 6.538612 12.796711 5.476421 29 C 6.089171 5.319271 7.208925 13.881698 6.153956 30 C 5.852990 5.269944 6.681983 13.747476 6.096748 31 C 4.873575 4.766949 5.351295 12.526100 5.363491 32 H 2.099289 2.151360 6.393250 9.637117 1.080834 33 H 3.231563 2.148728 6.123920 12.219876 3.147817 34 H 3.266135 5.015211 1.926478 8.129334 4.388781 35 H 5.106420 6.101199 3.316521 10.930759 6.141727 36 H 6.955210 8.969335 3.347913 7.718621 8.262437 37 H 6.895645 9.101011 4.065797 5.634872 8.113719 38 H 8.056075 10.295313 5.827861 3.491290 9.113205 39 H 6.623153 8.677208 4.887658 3.492288 7.491454 40 H 5.164981 7.235332 2.525453 5.645564 6.255601 41 H 4.126209 4.411367 4.937799 10.681226 4.472490 42 H 7.025225 6.026059 8.283635 14.884199 6.961668 43 H 6.652037 5.947342 7.440760 14.657184 6.870227 44 H 3.262613 3.968896 4.036986 10.875174 4.124930 45 H 2.522278 4.196035 2.737364 9.113502 3.755936 46 H 5.645016 6.909820 3.002253 9.651651 6.642886 47 H 6.656198 7.875425 3.486576 10.576383 7.732206 48 H 6.074746 6.861075 4.184855 11.331592 6.938871 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345951 1.553555 0.000000 14 C 4.760584 2.549292 1.563840 0.000000 15 C 5.839110 3.921334 2.560260 1.535516 0.000000 16 C 5.442980 2.968032 2.521218 1.506478 2.487522 17 C 7.220692 4.774867 4.810240 3.917146 4.684005 18 C 6.668069 4.355206 4.256249 3.668898 4.359719 19 C 10.329536 8.891771 8.888953 8.909405 9.277226 20 C 7.372011 5.318652 5.261217 4.931408 5.495169 21 C 8.340601 6.338539 6.491897 6.137547 6.787159 22 C 9.211362 7.410110 7.553943 7.334021 7.902606 23 C 9.214772 7.603502 7.587673 7.528120 7.942641 24 C 8.347684 6.779774 6.569697 6.589206 6.879345 25 C 7.383578 5.594591 5.322147 5.229830 5.568245 26 C 3.218313 2.512408 1.526217 2.538096 3.003530 27 C 3.605550 3.567735 2.533145 3.629262 3.682343 28 C 4.237268 4.702511 3.806442 4.778969 4.685015 29 C 4.539709 5.064357 4.351014 5.133803 5.126191 30 C 4.232735 4.383408 3.849071 4.427623 4.658889 31 C 3.575781 3.107893 2.562998 3.125089 3.625086 32 H 3.131873 4.461632 5.200920 6.636298 7.615649 33 H 1.080477 2.854961 3.538748 4.813048 5.838133 34 H 4.374183 2.655154 1.924544 2.488237 3.076059 35 H 4.872974 2.750110 2.166485 1.092115 2.154508 36 H 8.144666 5.732871 5.869262 4.953820 5.683919 37 H 8.578789 6.487846 6.781120 6.303478 7.067105 38 H 10.039029 8.262415 8.510322 8.263410 8.883014 39 H 8.601235 7.243024 6.914417 7.064464 7.216433 40 H 6.851141 5.129121 4.619238 4.608381 4.789580 41 H 3.912383 3.807799 2.725389 3.871172 3.833181 42 H 5.363205 6.108934 5.433868 6.185459 6.094061 43 H 4.887660 5.066485 4.698355 5.102193 5.371921 44 H 2.733848 1.090371 2.190336 2.808006 4.226912 45 H 3.309070 1.090316 2.180519 2.761840 4.198604 46 H 6.023171 4.220463 2.781733 2.169497 1.092031 47 H 6.795346 4.715419 3.510909 2.171546 1.092350 48 H 5.800464 4.242394 2.824847 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734911 6.613677 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227616 0.000000 21 C 4.716940 3.034780 2.503549 3.719592 1.400245 22 C 5.972919 4.411633 3.775464 2.453552 2.420878 23 C 6.316449 5.202728 4.266778 1.435443 2.792173 24 C 5.538472 4.939345 3.764796 2.453808 2.421005 25 C 4.155857 3.756632 2.486849 3.720129 1.399857 26 C 3.866640 6.243143 5.748638 10.259108 6.749719 27 C 4.882232 7.240980 6.555127 10.498747 7.364313 28 C 6.137905 8.534835 7.909161 11.834624 8.745836 29 C 6.585732 8.991405 8.551431 12.880085 9.539434 30 C 5.874170 8.214079 7.955375 12.694334 9.080013 31 C 4.527764 6.848254 6.598241 11.451553 7.747399 32 H 6.811803 8.020811 7.118447 8.895230 7.198212 33 H 5.697807 7.609181 7.193383 11.234704 8.049607 34 H 2.453235 4.195551 3.175780 7.072206 3.772565 35 H 2.120047 4.267285 4.329109 9.790087 5.699087 36 H 3.489723 1.079778 2.208769 6.611389 2.940053 37 H 4.822895 2.753566 2.729220 4.584751 2.161129 38 H 6.859534 5.077145 4.648625 2.675348 3.403678 39 H 6.179917 5.875687 4.633382 2.675759 3.403976 40 H 3.778623 4.023012 2.686494 4.593628 2.150926 41 H 4.904160 7.143611 6.283704 9.740876 6.905834 42 H 7.650925 10.059214 9.629276 13.898753 10.611339 43 H 6.517751 8.773112 8.654866 13.586045 9.854578 44 H 3.356440 5.095800 4.951341 9.788069 6.059568 45 H 2.579363 3.930769 3.508950 8.030045 4.423322 46 H 2.771825 4.805877 4.202492 8.590654 5.102971 47 H 2.697436 4.501065 4.416726 9.468503 5.611702 48 H 3.440354 5.716488 5.412538 10.249806 6.538554 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407578 1.386122 0.000000 26 C 8.006006 9.042609 8.998317 7.905022 6.702812 27 C 8.679143 9.581453 9.338041 8.132249 7.057035 28 C 10.062341 10.964761 10.698576 9.472644 8.421836 29 C 10.818472 11.820578 11.681269 10.510805 9.378501 30 C 10.293863 11.396506 11.419783 10.343422 9.121502 31 C 8.937356 10.064430 10.147877 9.122142 7.867822 32 H 7.956416 8.389982 8.114204 7.365351 6.877127 33 H 9.046813 10.005109 10.067356 9.182531 8.135124 34 H 5.091942 5.978571 5.818511 4.709409 3.527050 35 H 6.793379 8.061474 8.385741 7.534701 6.162448 36 H 2.942622 4.261967 5.272392 5.281483 4.281291 37 H 1.084400 2.133406 3.385694 3.873385 3.401967 38 H 2.146858 1.083862 2.157564 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395675 3.872704 3.390760 2.142451 1.083569 41 H 8.239353 9.026735 8.651386 7.392851 6.419474 42 H 11.896477 12.887440 12.720129 11.530021 10.419641 43 H 11.021422 12.176237 12.282874 11.252855 9.998196 44 H 6.996908 8.149249 8.469594 7.717647 6.493480 45 H 5.341666 6.429142 6.724710 6.024309 4.851531 46 H 6.461705 7.448859 7.319252 6.159584 4.928099 47 H 6.817021 7.974594 8.117497 7.145017 5.828650 48 H 7.844167 8.946317 8.938183 7.824795 6.542705 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720508 2.394061 1.384308 32 H 5.560194 5.493294 6.270975 7.038460 7.091828 33 H 3.049542 3.542895 3.917709 3.899512 3.446045 34 H 3.196781 3.609130 4.993476 5.876978 5.634949 35 H 2.758422 4.040125 4.998660 5.055700 4.099471 36 H 7.296790 8.316171 9.604991 10.031191 9.209384 37 H 8.304648 9.118491 10.487305 11.129054 10.480116 38 H 10.013936 10.597591 11.981778 12.807463 12.337671 39 H 8.132103 8.174901 9.462253 10.593221 10.567459 40 H 5.898379 6.137810 7.480884 8.486452 8.320473 41 H 2.146027 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752544 3.992743 4.928279 4.987524 4.058877 45 H 3.461354 4.469160 5.690076 6.121622 5.430936 46 H 3.332379 3.678414 4.770675 5.476131 5.248302 47 H 4.010197 4.743017 5.666760 5.989978 5.425553 48 H 2.668763 3.205888 3.956693 4.270952 3.875640 31 32 33 34 35 31 C 0.000000 32 H 6.400395 0.000000 33 H 2.984025 4.162693 0.000000 34 H 4.434794 5.024597 4.939215 0.000000 35 H 2.823829 7.125649 4.718256 3.491067 0.000000 36 H 7.845909 8.834841 8.538052 5.235771 5.212361 37 H 9.101455 8.414200 9.218546 5.622423 6.806262 38 H 10.990959 9.136447 10.836889 6.999294 8.928253 39 H 9.422640 7.413225 9.462623 4.996005 8.072204 40 H 7.124802 6.524221 7.562828 2.752479 5.623849 41 H 3.367017 5.155044 4.125699 3.169514 4.522619 42 H 3.386795 7.796970 4.661518 6.930388 6.062990 43 H 2.135598 7.884419 3.962121 6.556522 4.572166 44 H 2.821544 5.160971 2.696459 3.633615 2.562786 45 H 4.113805 4.605195 3.796818 2.539775 3.070236 46 H 4.258942 7.389601 6.179856 2.648063 3.061398 47 H 4.432710 8.586344 6.758265 3.889288 2.512530 48 H 3.076782 7.833453 5.640695 3.743061 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336589 0.000000 38 H 4.726902 2.457403 0.000000 39 H 6.291849 4.957326 4.303442 0.000000 40 H 4.747472 4.298084 4.956549 2.472128 0.000000 41 H 8.219347 8.790209 10.065185 7.333012 5.455544 42 H 11.095117 12.212124 13.878829 11.571674 9.507891 43 H 9.719367 11.123975 13.085633 11.529288 9.238694 44 H 5.985903 7.000284 8.945459 8.242329 6.075899 45 H 4.836297 5.447329 7.241165 6.598870 4.561200 46 H 5.816738 6.899186 8.475804 6.380843 4.040753 47 H 5.393033 7.007431 8.908422 7.556039 5.157845 48 H 6.714303 8.125861 9.936821 8.085846 5.700281 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518512 0.000000 44 H 4.475546 5.984470 4.538682 0.000000 45 H 4.538522 7.176787 6.087471 1.771964 0.000000 46 H 3.518031 6.436012 6.082736 4.762085 4.411239 47 H 4.911893 6.909437 6.005982 4.907015 4.852959 48 H 3.563901 5.172191 4.573835 4.424167 4.756210 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319161 0.0729739 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4784967435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4360406171 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000053 -0.000010 0.000011 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3647 3622. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2953 902. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000290 0.000001826 0.000001225 2 9 0.000000567 0.000001860 0.000001321 3 9 -0.000001580 -0.000000461 -0.000000631 4 8 -0.000000791 -0.000000446 0.000000352 5 7 0.000001515 -0.000000735 0.000000072 6 7 0.000001590 -0.000001128 -0.000000373 7 7 0.000002284 -0.000001522 -0.000000342 8 7 -0.000000135 0.000000244 -0.000000002 9 7 -0.000000063 -0.000003178 -0.000001791 10 6 0.000002090 -0.000001636 -0.000000712 11 6 0.000001889 -0.000000241 0.000000203 12 6 0.000001060 0.000000175 0.000000359 13 6 0.000000148 0.000000147 0.000000105 14 6 -0.000000623 0.000001276 0.000000977 15 6 -0.000001502 0.000001354 0.000000528 16 6 -0.000000539 0.000001321 0.000000442 17 6 0.000000311 0.000001273 0.000000692 18 6 -0.000000245 0.000000401 0.000000624 19 6 -0.000000181 -0.000002379 -0.000001962 20 6 0.000000067 -0.000000250 -0.000000210 21 6 0.000000513 -0.000000470 -0.000000144 22 6 0.000000502 -0.000001049 -0.000000653 23 6 -0.000000083 -0.000001774 -0.000001030 24 6 -0.000000565 -0.000001803 -0.000001150 25 6 -0.000000554 -0.000000985 -0.000000643 26 6 -0.000000809 0.000000763 0.000000249 27 6 -0.000000717 -0.000000037 -0.000000252 28 6 -0.000000889 0.000000005 -0.000000416 29 6 -0.000000913 0.000000799 0.000000354 30 6 -0.000000338 0.000001367 0.000000816 31 6 -0.000000055 0.000001228 0.000000819 32 1 0.000002237 -0.000002395 -0.000000987 33 1 0.000001548 -0.000000032 0.000000283 34 1 -0.000000306 -0.000000233 -0.000000568 35 1 -0.000000220 0.000001842 0.000001014 36 1 0.000000402 0.000001519 0.000000925 37 1 0.000000935 0.000000171 0.000000311 38 1 0.000000869 -0.000001079 -0.000000484 39 1 -0.000001030 -0.000002249 -0.000001648 40 1 -0.000000993 -0.000001021 -0.000000803 41 1 -0.000001079 -0.000000571 -0.000000711 42 1 -0.000000983 0.000000824 0.000000243 43 1 -0.000000035 0.000001893 0.000001154 44 1 0.000001223 0.000000973 0.000000772 45 1 0.000001268 0.000000161 0.000000437 46 1 -0.000002126 0.000000786 0.000000023 47 1 -0.000002036 0.000001943 0.000000757 48 1 -0.000001918 0.000001524 0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003178 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000435 RMS 0.000000110 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 DE= -3.07D-10 DEPred=-1.82D-10 R= 1.69D+00 Trust test= 1.69D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00015 0.00215 0.00272 0.00509 0.00551 Eigenvalues --- 0.00856 0.00865 0.00922 0.01198 0.01445 Eigenvalues --- 0.01579 0.01719 0.01801 0.01864 0.01921 Eigenvalues --- 0.02004 0.02048 0.02085 0.02115 0.02155 Eigenvalues --- 0.02186 0.02203 0.02227 0.02280 0.02310 Eigenvalues --- 0.02349 0.02454 0.02509 0.02631 0.02697 Eigenvalues --- 0.02872 0.03126 0.03943 0.04134 0.04413 Eigenvalues --- 0.04800 0.04936 0.05015 0.05402 0.05518 Eigenvalues --- 0.05725 0.05808 0.06779 0.07101 0.07259 Eigenvalues --- 0.07916 0.08285 0.08569 0.09390 0.11630 Eigenvalues --- 0.11763 0.13072 0.13891 0.14287 0.14772 Eigenvalues --- 0.15013 0.15269 0.15433 0.15610 0.15627 Eigenvalues --- 0.15790 0.15982 0.15998 0.16093 0.16370 Eigenvalues --- 0.17454 0.18346 0.18458 0.19399 0.20240 Eigenvalues --- 0.21004 0.21476 0.21930 0.22072 0.22384 Eigenvalues --- 0.22839 0.23060 0.23354 0.23467 0.23986 Eigenvalues --- 0.24535 0.24771 0.25242 0.26366 0.27001 Eigenvalues --- 0.28080 0.28981 0.29761 0.29912 0.31243 Eigenvalues --- 0.31469 0.32090 0.32834 0.33865 0.34347 Eigenvalues --- 0.34490 0.34532 0.34706 0.35021 0.35197 Eigenvalues --- 0.35254 0.35448 0.35494 0.35526 0.35598 Eigenvalues --- 0.35621 0.35891 0.35929 0.36168 0.36485 Eigenvalues --- 0.37382 0.38201 0.39634 0.40509 0.41883 Eigenvalues --- 0.42234 0.43407 0.43494 0.44081 0.45440 Eigenvalues --- 0.45640 0.46281 0.46523 0.46688 0.47787 Eigenvalues --- 0.48202 0.49248 0.49562 0.50111 0.50994 Eigenvalues --- 0.51530 0.52637 0.53878 0.55063 0.59726 Eigenvalues --- 0.62589 0.65979 1.26485 En-DIIS/RFO-DIIS IScMMF= 0 using points: 138 137 136 135 134 RFO step: Lambda=-6.56397225D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.83556 0.06566 -0.00105 0.08678 0.01304 Iteration 1 RMS(Cart)= 0.00006819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24658 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00001 0.00001 2.65404 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00001 0.00001 2.54016 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49453 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 -0.00001 -0.00001 2.46220 R14 2.60715 0.00000 0.00000 0.00001 0.00001 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06050 0.00000 0.00000 0.00001 0.00001 2.06051 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 -0.00001 -0.00001 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00001 0.00001 2.58136 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00001 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56332 0.00000 0.00000 0.00001 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00001 0.00001 1.86069 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00001 0.00001 2.25558 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 -0.00001 -0.00001 1.78570 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00895 0.00000 0.00000 0.00002 0.00002 2.00896 A10 2.12276 0.00000 0.00000 -0.00001 -0.00001 2.12275 A11 2.15145 0.00000 0.00000 -0.00001 -0.00001 2.15144 A12 1.92894 0.00000 0.00000 0.00001 0.00001 1.92895 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20984 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00001 0.00001 1.90069 A17 1.86025 0.00000 0.00000 -0.00001 -0.00001 1.86024 A18 1.93132 0.00000 0.00000 0.00002 0.00002 1.93134 A19 1.91787 0.00000 0.00000 -0.00001 -0.00001 1.91787 A20 1.89710 0.00000 0.00000 -0.00001 -0.00001 1.89709 A21 1.91356 0.00000 0.00000 -0.00001 -0.00001 1.91355 A22 1.92945 0.00000 0.00000 -0.00001 -0.00001 1.92944 A23 1.86962 0.00000 0.00000 0.00001 0.00001 1.86963 A24 1.91502 0.00000 0.00000 0.00001 0.00001 1.91503 A25 1.90809 0.00000 0.00000 -0.00001 -0.00001 1.90808 A26 1.92753 0.00000 0.00000 0.00001 0.00001 1.92754 A27 1.94411 0.00000 0.00000 0.00001 0.00001 1.94412 A28 1.92663 0.00000 0.00000 0.00001 0.00001 1.92664 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91484 0.00000 0.00000 -0.00001 -0.00001 1.91483 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00001 0.00001 2.14636 A41 2.15196 0.00000 0.00000 -0.00001 -0.00001 2.15196 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92594 A43 2.10975 0.00000 0.00000 0.00001 0.00001 2.10976 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 0.00000 0.00001 0.00001 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00001 0.00000 2.07646 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09922 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00001 0.00001 2.09186 A58 2.09287 0.00000 0.00000 -0.00001 -0.00001 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10632 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00001 0.00001 2.09159 A66 2.09923 0.00000 0.00000 0.00001 0.00001 2.09924 A67 2.13976 0.00000 0.00000 0.00000 -0.00001 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00001 0.00001 2.13824 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08326 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00000 0.00001 0.00000 3.14149 A85 3.14190 0.00000 0.00000 -0.00001 -0.00001 3.14190 D1 0.00025 0.00000 0.00000 -0.00001 -0.00001 0.00024 D2 3.12762 0.00000 0.00000 -0.00005 -0.00004 3.12758 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11308 0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.26405 0.00000 0.00000 0.00002 0.00002 1.26407 D6 -0.84942 0.00000 0.00000 0.00002 0.00002 -0.84940 D7 -2.95043 0.00000 0.00000 0.00001 0.00001 -2.95041 D8 0.00509 0.00000 0.00000 -0.00002 -0.00002 0.00507 D9 3.08665 0.00000 0.00000 -0.00001 -0.00001 3.08663 D10 -0.00611 0.00000 0.00000 0.00003 0.00003 -0.00608 D11 -3.14019 0.00000 0.00000 -0.00002 -0.00002 -3.14021 D12 -3.08129 0.00000 0.00000 0.00002 0.00003 -3.08127 D13 0.06781 0.00000 0.00000 -0.00003 -0.00002 0.06778 D14 -1.58285 0.00000 0.00000 0.00003 0.00003 -1.58282 D15 2.55870 0.00000 0.00000 0.00001 0.00001 2.55871 D16 0.51498 0.00000 0.00000 0.00002 0.00002 0.51500 D17 1.48570 0.00000 0.00000 0.00004 0.00004 1.48574 D18 -0.65593 0.00000 0.00000 0.00002 0.00001 -0.65592 D19 -2.69965 0.00000 0.00000 0.00003 0.00002 -2.69963 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00001 0.00001 3.13201 D22 -0.00087 0.00000 0.00000 0.00002 0.00002 -0.00085 D23 -3.13535 0.00000 0.00000 0.00000 0.00000 -3.13535 D24 0.00414 0.00000 0.00000 -0.00003 -0.00003 0.00411 D25 3.13788 0.00000 0.00000 0.00002 0.00002 3.13790 D26 -0.00852 0.00000 0.00000 0.00001 0.00001 -0.00851 D27 -3.13584 0.00000 0.00000 0.00005 0.00005 -3.13579 D28 0.01515 0.00000 0.00000 -0.00001 -0.00001 0.01514 D29 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D30 0.95245 0.00000 0.00000 0.00004 0.00004 0.95249 D31 3.07460 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0.00000 0.00000 0.00001 0.00001 -3.11601 D88 0.01591 0.00000 0.00000 0.00002 0.00002 0.01593 D89 3.13799 0.00000 0.00000 0.00002 0.00002 3.13801 D90 0.00041 0.00000 0.00000 0.00001 0.00001 0.00042 D91 0.00604 0.00000 0.00000 0.00001 0.00001 0.00605 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D94 0.00315 0.00000 0.00000 -0.00002 -0.00002 0.00313 D95 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D96 3.14073 0.00000 0.00000 -0.00001 -0.00001 3.14071 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D98 -3.13508 0.00000 0.00000 -0.00001 -0.00001 -3.13509 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10964 0.00000 0.00000 0.00002 0.00002 -3.10963 D102 0.02718 0.00000 0.00000 0.00002 0.00002 0.02720 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00001 0.00000 3.13858 D105 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02217 D106 3.10870 0.00000 0.00000 -0.00002 -0.00002 3.10868 D107 -3.13280 0.00000 0.00000 0.00001 0.00002 -3.13279 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13918 0.00000 0.00000 0.00003 0.00003 3.13921 D110 -0.00042 0.00000 0.00000 0.00001 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00002 0.00002 0.00242 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 -0.00003 -0.00002 -3.14046 D114 0.00061 0.00000 0.00000 -0.00002 -0.00002 0.00059 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00084 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00012 D121 3.13177 0.00000 0.00000 -0.00001 -0.00001 3.13175 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 -0.00001 -0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000383 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.495320D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927643 6.677183 2 9 0 -2.007182 10.812269 2.835658 3 9 0 2.411877 9.469687 -0.000240 4 8 0 1.072996 8.393487 4.471074 5 7 0 1.117278 11.169619 5.084465 6 7 0 2.151612 10.906475 5.914988 7 7 0 2.699940 12.550532 4.462482 8 7 0 -0.511359 7.358213 6.486226 9 7 0 3.789750 4.281893 11.978660 10 6 0 3.071507 11.759101 5.503464 11 6 0 1.464363 12.145099 4.227244 12 6 0 -0.104901 10.396150 5.145241 13 6 0 -0.064500 9.169038 4.193359 14 6 0 -1.365169 8.319394 4.372123 15 6 0 -1.373657 7.104157 3.433541 16 6 0 -1.499341 7.859295 5.800330 17 6 0 -2.209275 7.235628 8.040502 18 6 0 -0.890944 7.007110 7.765319 19 6 0 2.997831 4.744267 11.268493 20 6 0 0.109690 6.429012 8.681409 21 6 0 -0.108392 6.398510 10.064231 22 6 0 0.832824 5.843676 10.916381 23 6 0 2.017510 5.316223 10.389666 24 6 0 2.251282 5.348976 9.010583 25 6 0 1.300615 5.902645 8.167368 26 6 0 0.062370 9.652423 2.751281 27 6 0 1.187900 9.325591 1.997035 28 6 0 1.313129 9.799857 0.701478 29 6 0 0.352755 10.600412 0.105762 30 6 0 -0.775793 10.932638 0.846844 31 6 0 -0.899412 10.457748 2.141262 32 1 0 4.042507 11.816382 5.974715 33 1 0 0.795090 12.524435 3.468552 34 1 0 0.904899 7.946754 5.320398 35 1 0 -2.219804 8.956934 4.135788 36 1 0 -2.757791 7.021980 8.945715 37 1 0 -1.011563 6.825662 10.485831 38 1 0 0.658241 5.825527 11.985936 39 1 0 3.170014 4.940493 8.605505 40 1 0 1.475444 5.924334 7.098215 41 1 0 1.961263 8.705627 2.430027 42 1 0 0.485240 10.953984 -0.909459 43 1 0 -1.559168 11.555883 0.432575 44 1 0 -0.946206 11.045206 4.900606 45 1 0 -0.210344 10.061441 6.177537 46 1 0 -0.494420 6.482338 3.614677 47 1 0 -2.270208 6.502718 3.599970 48 1 0 -1.364959 7.426539 2.389960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904082 0.000000 3 F 8.727971 5.419679 0.000000 4 O 4.649239 4.244124 4.789933 0.000000 5 N 5.471810 3.866146 5.515431 2.843434 0.000000 6 N 5.993360 5.175588 6.092784 3.092476 1.352353 7 N 7.660575 5.274951 5.430513 4.464083 2.190571 8 N 2.553185 5.243533 7.421447 2.764563 4.375410 9 N 9.348875 12.642971 13.126529 8.980524 10.105087 10 C 7.268748 5.814358 5.997274 4.048115 2.083761 11 C 6.607292 3.970462 5.091879 3.779843 1.344194 12 C 4.096450 3.020927 5.802454 2.419215 1.447643 13 C 4.035586 2.884021 4.879458 1.404457 2.488573 14 C 2.848907 2.997888 5.891248 2.441297 3.846266 15 C 3.717699 3.809057 5.631772 2.953804 5.045620 16 C 1.733279 4.215120 7.178969 2.944350 4.279883 17 C 1.718019 6.318513 9.539371 4.985455 5.939730 18 C 2.539613 6.326672 8.790723 4.078131 5.342884 19 C 8.191633 11.531848 12.233449 7.951522 9.113936 20 C 3.986084 7.607029 9.482447 4.744897 6.035445 21 C 4.704330 8.679801 10.820234 6.054669 7.004557 22 C 6.078640 9.902052 11.610942 6.935503 7.903026 23 C 6.760638 10.171908 11.196291 6.737314 7.950963 24 C 6.292512 9.279644 9.909641 5.591472 7.111979 25 C 4.975493 7.966998 8.981565 4.463037 6.105646 26 C 5.265191 2.373902 3.622767 2.358807 2.976317 27 C 6.429395 3.622437 2.346910 2.646297 3.596895 28 C 7.599744 4.074821 1.344867 4.030557 4.596213 29 C 7.843511 3.614764 2.351544 4.944210 5.069119 30 C 6.923756 2.342261 3.608188 4.795867 4.647290 31 C 5.599884 1.354631 4.065333 3.685049 3.638165 32 H 8.069243 6.889169 6.623143 4.774426 3.125350 33 H 6.765697 3.344367 4.896735 4.259931 2.133191 34 H 4.127233 4.781770 5.735808 0.974258 3.238460 35 H 2.848825 2.275481 6.230739 3.357442 4.114861 36 H 2.453923 7.229281 10.618231 6.048005 6.865007 37 H 4.432364 8.683861 11.343213 6.555972 7.250978 38 H 6.777357 10.756378 12.650041 7.952333 8.740729 39 H 7.114983 9.724826 9.754343 5.780500 7.444021 40 H 4.914936 7.361384 7.989649 3.627747 5.629963 41 H 6.571705 4.511212 2.587091 2.247737 3.718817 42 H 8.877687 4.500905 2.596487 5.987631 6.031011 43 H 7.363073 2.555090 4.506522 5.765284 5.380766 44 H 4.130905 2.333225 6.146322 3.360549 2.075392 45 H 3.541941 3.867884 6.737295 2.709437 2.045837 46 H 4.208354 4.652271 5.517104 2.615855 5.169956 47 H 3.467266 4.384700 6.609564 3.938380 5.954725 48 H 4.613196 3.474805 4.914469 3.348081 5.237605 6 7 8 9 10 6 N 0.000000 7 N 2.261274 0.000000 8 N 4.473018 6.431808 0.000000 9 N 9.128893 11.227244 7.624310 0.000000 10 C 1.320050 1.359436 5.759389 9.917292 0.000000 11 C 2.203402 1.321500 5.649845 11.283699 2.088215 12 C 2.438194 3.602034 3.345521 9.962332 3.474986 13 C 3.300582 4.375963 2.955674 9.967463 4.273095 14 C 4.630461 5.868203 2.474327 10.036633 5.726746 15 C 5.748280 6.878656 3.182293 10.375210 6.761107 16 C 4.756880 6.436730 1.302938 8.885046 6.015751 17 C 6.083606 8.071605 2.305151 7.760279 7.401691 18 C 5.280711 7.384626 1.379651 6.862065 6.587748 19 C 8.206638 10.360902 6.482068 1.159854 9.080137 20 C 5.645370 7.872848 2.463319 5.387469 6.876158 21 C 6.530358 8.781440 3.726329 4.831212 7.723231 22 C 7.237753 9.493200 4.871028 3.508705 8.324880 23 C 7.161818 9.377230 5.079541 2.595299 8.154542 24 C 6.362267 8.529298 4.247540 3.509277 7.352711 25 C 5.552993 7.738132 2.868478 4.832036 6.673120 26 C 3.993322 4.275982 4.420677 11.308425 4.589936 27 C 4.333393 4.331852 5.187571 11.482219 4.665297 28 C 5.395215 4.861543 6.538630 12.796734 5.476276 29 C 6.089061 5.319140 7.208944 13.881726 6.153808 30 C 5.852902 5.269833 6.681996 13.747505 6.096627 31 C 4.873511 4.766879 5.351301 12.526126 5.363405 32 H 2.099282 2.151351 6.393325 9.637415 1.080833 33 H 3.231562 2.148727 6.123971 12.220041 3.147805 34 H 3.266156 5.015272 1.926479 8.129331 4.388814 35 H 5.106421 6.101192 3.316512 10.930754 6.141714 36 H 6.955346 8.969453 3.347924 7.718621 8.262573 37 H 6.895746 9.101105 4.065791 5.634883 8.113832 38 H 8.056215 10.295464 5.827855 3.491304 9.113375 39 H 6.623365 8.677459 4.887659 3.492277 7.491714 40 H 5.165167 7.235535 2.525455 5.645562 6.255810 41 H 4.126126 4.411327 4.937827 10.681253 4.472400 42 H 7.025107 6.025911 8.283655 14.884226 6.961506 43 H 6.651952 5.947224 7.440768 14.657214 6.870106 44 H 3.262620 3.968921 4.036980 10.875226 4.124936 45 H 2.522271 4.196038 2.737397 9.113558 3.755925 46 H 5.644989 6.909825 3.002205 9.651542 6.642859 47 H 6.656190 7.875427 3.486530 10.576275 7.732191 48 H 6.074706 6.861053 4.184818 11.331504 6.938821 11 12 13 14 15 11 C 0.000000 12 C 2.522722 0.000000 13 C 3.345969 1.553549 0.000000 14 C 4.760595 2.549295 1.563839 0.000000 15 C 5.839128 3.921336 2.560263 1.535515 0.000000 16 C 5.443000 2.968036 2.521219 1.506475 2.487512 17 C 7.220765 4.774916 4.810264 3.917151 4.683976 18 C 6.668161 4.355257 4.256270 3.668890 4.359671 19 C 10.329715 8.891847 8.888981 8.909390 9.277147 20 C 7.372135 5.318714 5.261242 4.931399 5.495112 21 C 8.340699 6.338580 6.491909 6.137538 6.787111 22 C 9.211477 7.410155 7.553955 7.334007 7.902547 23 C 9.214931 7.603570 7.587698 7.528106 7.942568 24 C 8.347865 6.779855 6.569731 6.589189 6.879262 25 C 7.383740 5.594669 5.322180 5.229815 5.568166 26 C 3.218305 2.512400 1.526220 2.538102 3.003550 27 C 3.605537 3.567721 2.533152 3.629275 3.682376 28 C 4.237223 4.702489 3.806446 4.778984 4.685060 29 C 4.539641 5.064338 4.351021 5.133823 5.126248 30 C 4.232667 4.383392 3.849076 4.427640 4.658938 31 C 3.575739 3.107882 2.562998 3.125097 3.625116 32 H 3.131858 4.461623 5.200881 6.636278 7.615606 33 H 1.080479 2.854972 3.538776 4.813059 5.838159 34 H 4.374252 2.655168 1.924559 2.488231 3.076039 35 H 4.872971 2.750119 2.166481 1.092114 2.154507 36 H 8.144746 5.732927 5.869289 4.953829 5.683892 37 H 8.578842 6.487860 6.781116 6.303467 7.067068 38 H 10.039129 8.262451 8.510327 8.263396 8.882959 39 H 8.601439 7.243113 6.914456 7.064445 7.216342 40 H 6.851314 5.129204 4.619276 4.608359 4.789487 41 H 3.912398 3.807793 2.725400 3.871184 3.833202 42 H 5.363129 6.108914 5.433875 6.185482 6.094122 43 H 4.887579 5.066468 4.698358 5.102209 5.371971 44 H 2.733866 1.090374 2.190345 2.808003 4.226921 45 H 3.309066 1.090314 2.180508 2.761860 4.198612 46 H 6.023199 4.220459 2.781736 2.169493 1.092029 47 H 6.795363 4.715425 3.510914 2.171549 1.092351 48 H 5.800473 4.242395 2.824845 2.173973 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431325 0.000000 18 C 2.226556 1.365996 0.000000 19 C 7.734906 6.613680 5.702215 0.000000 20 C 3.596569 2.537516 1.474681 4.227615 0.000000 21 C 4.716936 3.034791 2.503553 3.719595 1.400245 22 C 5.972913 4.411641 3.775466 2.453557 2.420876 23 C 6.316444 5.202730 4.266778 1.435445 2.792171 24 C 5.538466 4.939341 3.764794 2.453806 2.421002 25 C 4.155852 3.756630 2.486849 3.720129 1.399859 26 C 3.866645 6.243167 5.748658 10.259134 6.749743 27 C 4.882247 7.241011 6.555154 10.498777 7.364344 28 C 6.137919 8.534862 7.909186 11.834653 8.745865 29 C 6.585748 8.991433 8.551457 12.880117 9.539464 30 C 5.874178 8.214101 7.955395 12.694366 9.080040 31 C 4.527764 6.848272 6.598257 11.451582 7.747421 32 H 6.811830 8.020945 7.118588 8.895518 7.198403 33 H 5.697818 7.609232 7.193454 11.234863 8.049710 34 H 2.453233 4.195562 3.175786 7.072208 3.772571 35 H 2.120042 4.267294 4.329108 9.790085 5.699088 36 H 3.489734 1.079780 2.208772 6.611388 2.940053 37 H 4.822888 2.753583 2.729223 4.584758 2.161129 38 H 6.859526 5.077153 4.648626 2.675356 3.403675 39 H 6.179910 5.875681 4.633379 2.675753 3.403974 40 H 3.778614 4.023003 2.686489 4.593631 2.150928 41 H 4.904181 7.143648 6.283739 9.740910 6.905872 42 H 7.650942 10.059243 9.629302 13.898784 10.611369 43 H 6.517755 8.773129 8.654883 13.586076 9.854601 44 H 3.356410 5.095800 4.951349 9.788118 6.059590 45 H 2.579388 3.930850 3.509017 8.030103 4.423385 46 H 2.771814 4.805840 4.202433 8.590553 5.102898 47 H 2.697428 4.501021 4.416663 9.468402 5.611628 48 H 3.440343 5.716462 5.412494 10.249725 6.538500 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407636 1.399684 0.000000 24 C 2.789221 2.426688 1.399140 0.000000 25 C 2.414389 2.789154 2.407579 1.386120 0.000000 26 C 8.006019 9.042622 8.998340 7.905053 6.702842 27 C 8.679161 9.581469 9.338070 8.132288 7.057073 28 C 10.062357 10.964775 10.698603 9.472682 8.421872 29 C 10.818491 11.820596 11.681299 10.510843 9.378536 30 C 10.293879 11.396523 11.419812 10.343457 9.121533 31 C 8.937369 10.064443 10.147901 9.122171 7.867849 32 H 7.956597 8.390194 8.114461 7.365618 6.877354 33 H 9.046890 10.005204 10.067494 9.182691 8.135265 34 H 5.091931 5.978558 5.818511 4.709423 3.527068 35 H 6.793381 8.061473 8.385738 7.534693 6.162440 36 H 2.942636 4.261975 5.272390 5.281473 4.281284 37 H 1.084400 2.133409 3.385696 3.873386 3.401970 38 H 2.146855 1.083862 2.157563 3.408460 3.872990 39 H 3.873195 3.408569 2.157005 1.083981 2.147639 40 H 3.395678 3.872707 3.390765 2.142456 1.083570 41 H 8.239377 9.026757 8.651420 7.392898 6.419521 42 H 11.896495 12.887457 12.720158 11.530059 10.419676 43 H 11.021436 12.176252 12.282900 11.252886 9.998224 44 H 6.996909 8.149258 8.469631 7.717699 6.493526 45 H 5.341708 6.429182 6.724764 6.024374 4.851599 46 H 6.461640 7.448781 7.319159 6.159480 4.928000 47 H 6.816962 7.974522 8.117405 7.144909 5.828549 48 H 7.844121 8.946259 8.938111 7.824712 6.542628 26 27 28 29 30 26 C 0.000000 27 C 1.393745 0.000000 28 C 2.405790 1.385308 0.000000 29 C 2.825204 2.428899 1.384949 0.000000 30 C 2.443020 2.785970 2.380739 1.390395 0.000000 31 C 1.394882 2.378961 2.720503 2.394062 1.384311 32 H 5.560102 5.493156 6.270798 7.038285 7.091691 33 H 3.049559 3.542919 3.917702 3.899472 3.445990 34 H 3.196799 3.609159 4.993502 5.877005 5.634972 35 H 2.758421 4.040127 4.998662 5.055709 4.099478 36 H 7.296818 8.316204 9.605021 10.031223 9.209412 37 H 8.304648 9.118495 10.487306 11.129058 10.480119 38 H 10.013943 10.597600 11.981785 12.807474 12.337682 39 H 8.132138 8.174946 9.462298 10.593265 10.567498 40 H 5.898411 6.137855 7.480926 8.486491 8.320505 41 H 2.146024 1.081632 2.145996 3.402898 3.867495 42 H 3.908183 3.404864 2.147679 1.083161 2.162235 43 H 3.410124 3.868866 3.377281 2.162216 1.083388 44 H 2.752575 3.992770 4.928302 4.987551 4.058903 45 H 3.461344 4.469135 5.690046 6.121603 5.430930 46 H 3.332402 3.678458 4.770733 5.476196 5.248355 47 H 4.010216 4.743050 5.666805 5.990035 5.425603 48 H 2.668779 3.205913 3.956737 4.271016 3.875700 31 32 33 34 35 31 C 0.000000 32 H 6.400298 0.000000 33 H 2.983996 4.162680 0.000000 34 H 4.434810 5.024613 4.939287 0.000000 35 H 2.823830 7.125632 4.718247 3.491065 0.000000 36 H 7.845933 8.834997 8.538108 5.235783 5.212377 37 H 9.101454 8.414338 9.218579 5.622399 6.806262 38 H 10.990967 9.136650 10.836970 6.999274 8.928252 39 H 9.422673 7.413512 9.462807 4.996026 8.072194 40 H 7.124827 6.524438 7.562980 2.752514 5.623832 41 H 3.367013 5.154918 4.125747 3.169549 4.522621 42 H 3.386799 7.796776 4.661470 6.930416 6.063002 43 H 2.135600 7.884284 3.962043 6.556543 4.572173 44 H 2.821573 5.160977 2.696480 3.633623 2.562787 45 H 4.113805 4.605181 3.796819 2.539755 3.070278 46 H 4.258974 7.389554 6.179897 2.648036 3.061394 47 H 4.432739 8.586315 6.758284 3.889269 2.512532 48 H 3.076819 7.833383 5.640720 3.743040 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336623 0.000000 38 H 4.726914 2.457404 0.000000 39 H 6.291836 4.957325 4.303440 0.000000 40 H 4.747458 4.298086 4.956551 2.472132 0.000000 41 H 8.219387 8.790218 10.065199 7.333065 5.455601 42 H 11.095150 12.212129 13.878840 11.571716 9.507929 43 H 9.719389 11.123975 13.085642 11.529325 9.238721 44 H 5.985908 7.000254 8.945457 8.242395 6.075953 45 H 4.836384 5.447349 7.241195 6.598936 4.561270 46 H 5.816702 6.899135 8.475730 6.380731 4.040639 47 H 5.392991 7.007393 8.908357 7.555921 5.157727 48 H 6.714281 8.125827 9.936767 8.085753 5.700190 41 42 43 44 45 41 H 0.000000 42 H 4.287880 0.000000 43 H 4.950475 2.518519 0.000000 44 H 4.475574 5.984497 4.538702 0.000000 45 H 4.538495 7.176767 6.087469 1.771960 0.000000 46 H 3.518066 6.436082 6.082789 4.762089 4.411228 47 H 4.911916 6.909502 6.006034 4.907019 4.852979 48 H 3.563906 5.172260 4.573900 4.424190 4.756216 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774623 1.771170 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319174 0.0729731 0.0655461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4759204668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4334643263 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000028 0.000021 -0.000028 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3161 1683. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1365 734. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001427 0.000002379 -0.000000277 2 9 0.000000511 0.000001196 0.000000898 3 9 -0.000001772 0.000000718 0.000000438 4 8 -0.000000369 0.000000691 -0.000002292 5 7 0.000003072 0.000006512 -0.000002048 6 7 0.000001478 -0.000001559 -0.000000657 7 7 -0.000005235 -0.000002528 0.000002202 8 7 0.000001824 -0.000004122 0.000007251 9 7 0.000001091 -0.000004343 -0.000000456 10 6 0.000009990 -0.000003277 0.000002915 11 6 -0.000001012 -0.000003768 -0.000006401 12 6 -0.000000687 0.000002209 0.000002686 13 6 0.000002008 -0.000004009 -0.000000414 14 6 -0.000002928 0.000004432 0.000000534 15 6 -0.000001600 0.000001940 -0.000000341 16 6 -0.000004531 0.000001520 -0.000000329 17 6 0.000005322 0.000000876 -0.000000800 18 6 0.000000154 0.000002001 0.000002355 19 6 -0.000001892 0.000000047 -0.000003425 20 6 0.000000483 0.000000876 -0.000002510 21 6 -0.000000161 0.000000555 -0.000002042 22 6 0.000000108 -0.000002152 0.000000907 23 6 0.000000583 -0.000003179 -0.000002134 24 6 0.000000913 -0.000001134 -0.000001042 25 6 -0.000003147 -0.000000731 -0.000000245 26 6 -0.000002570 0.000001529 0.000001576 27 6 -0.000001733 -0.000000811 0.000000767 28 6 0.000001180 -0.000002104 -0.000003860 29 6 -0.000002394 0.000001266 0.000000710 30 6 -0.000000750 0.000000947 0.000002999 31 6 0.000000540 0.000002580 -0.000000172 32 1 0.000003544 -0.000002144 0.000000064 33 1 0.000001760 -0.000000176 0.000001937 34 1 -0.000001442 0.000001531 -0.000002600 35 1 -0.000001100 0.000002310 0.000000412 36 1 0.000000752 0.000001939 -0.000000606 37 1 0.000001156 -0.000000599 0.000000293 38 1 0.000001092 -0.000001002 0.000000091 39 1 -0.000000804 -0.000002736 -0.000001660 40 1 -0.000000830 -0.000001385 0.000000376 41 1 0.000000496 -0.000001853 0.000000490 42 1 -0.000001219 0.000000734 0.000000510 43 1 0.000000657 0.000001451 0.000001388 44 1 0.000003431 -0.000000006 -0.000000278 45 1 0.000000439 -0.000000688 0.000001919 46 1 -0.000001120 -0.000000074 0.000000309 47 1 -0.000001675 0.000002670 0.000000760 48 1 -0.000002192 0.000001470 -0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009990 RMS 0.000002284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006656 RMS 0.000001323 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 DE= 1.03D-09 DEPred=-2.50D-11 R=-4.13D+01 Trust test=-4.13D+01 RLast= 2.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 Eigenvalues --- 0.00154 0.00220 0.00353 0.00409 0.00765 Eigenvalues --- 0.00874 0.00877 0.01096 0.01418 0.01461 Eigenvalues --- 0.01632 0.01725 0.01850 0.01893 0.01979 Eigenvalues --- 0.02032 0.02079 0.02119 0.02127 0.02168 Eigenvalues --- 0.02195 0.02231 0.02244 0.02303 0.02314 Eigenvalues --- 0.02373 0.02391 0.02525 0.02646 0.02740 Eigenvalues --- 0.02841 0.03400 0.03821 0.04409 0.04587 Eigenvalues --- 0.04799 0.04964 0.05097 0.05441 0.05482 Eigenvalues --- 0.05662 0.05747 0.06621 0.06946 0.07347 Eigenvalues --- 0.07869 0.08033 0.08595 0.09379 0.11534 Eigenvalues --- 0.11983 0.13313 0.14051 0.14474 0.14712 Eigenvalues --- 0.15055 0.15244 0.15456 0.15599 0.15653 Eigenvalues --- 0.15886 0.15946 0.16030 0.16158 0.17039 Eigenvalues --- 0.17202 0.17780 0.18583 0.19533 0.20545 Eigenvalues --- 0.21525 0.21733 0.22016 0.22183 0.22595 Eigenvalues --- 0.22726 0.23040 0.23308 0.23652 0.23846 Eigenvalues --- 0.24755 0.25109 0.25776 0.26504 0.27127 Eigenvalues --- 0.27713 0.28785 0.29778 0.30062 0.31282 Eigenvalues --- 0.32084 0.32843 0.33795 0.33852 0.34289 Eigenvalues --- 0.34453 0.34626 0.34794 0.35018 0.35225 Eigenvalues --- 0.35250 0.35446 0.35476 0.35509 0.35584 Eigenvalues --- 0.35677 0.35907 0.36110 0.36337 0.36623 Eigenvalues --- 0.37852 0.38190 0.39266 0.39769 0.41175 Eigenvalues --- 0.42304 0.42834 0.43337 0.43984 0.44203 Eigenvalues --- 0.45728 0.46113 0.46895 0.47140 0.47707 Eigenvalues --- 0.48356 0.49072 0.49200 0.49546 0.50439 Eigenvalues --- 0.51330 0.51962 0.53522 0.54350 0.60532 Eigenvalues --- 0.62288 0.66421 1.27056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 139 138 137 136 135 RFO step: Lambda=-8.14813674D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02026 0.87705 0.01275 -0.00030 0.09024 Iteration 1 RMS(Cart)= 0.00006335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 -0.00001 0.00000 -0.00001 3.27542 R2 3.24658 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65404 0.00000 -0.00001 0.00000 -0.00001 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54016 0.00000 -0.00001 0.00000 -0.00001 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49453 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46220 0.00001 0.00001 0.00000 0.00001 2.46221 R14 2.60716 0.00000 -0.00001 0.00000 -0.00001 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93578 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06051 0.00000 -0.00001 0.00000 -0.00001 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00001 0.00000 0.00001 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 -0.00001 0.00000 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 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-0.00001 0.00000 -0.00001 1.86067 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91279 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25558 0.00000 -0.00001 0.00000 -0.00001 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78570 0.00001 0.00001 0.00000 0.00001 1.78571 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00896 -0.00001 -0.00002 0.00000 -0.00002 2.00895 A10 2.12275 0.00000 0.00001 0.00000 0.00001 2.12276 A11 2.15144 0.00000 0.00001 0.00000 0.00001 2.15145 A12 1.92895 0.00000 -0.00001 0.00000 -0.00001 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20984 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90069 0.00000 -0.00001 0.00000 -0.00001 1.90068 A17 1.86024 0.00000 0.00001 0.00000 0.00001 1.86024 A18 1.93134 0.00000 -0.00002 0.00000 -0.00001 1.93132 A19 1.91787 0.00000 0.00001 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00001 0.00000 0.00001 1.89710 A21 1.91355 0.00000 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Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000382 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-9.917616D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927625 6.677158 2 9 0 -2.007182 10.812289 2.835670 3 9 0 2.411849 9.469680 -0.000264 4 8 0 1.072980 8.393453 4.471023 5 7 0 1.117294 11.169558 5.084523 6 7 0 2.151586 10.906403 5.915094 7 7 0 2.699985 12.550451 4.462616 8 7 0 -0.511360 7.358189 6.486193 9 7 0 3.789781 4.282014 11.978690 10 6 0 3.071513 11.759021 5.503616 11 6 0 1.464424 12.145019 4.227305 12 6 0 -0.104903 10.396111 5.145251 13 6 0 -0.064509 9.169015 4.193339 14 6 0 -1.365193 8.319390 4.372093 15 6 0 -1.373705 7.104179 3.433475 16 6 0 -1.499353 7.859262 5.800294 17 6 0 -2.209253 7.235646 8.040483 18 6 0 -0.890927 7.007122 7.765297 19 6 0 2.997867 4.744369 11.268505 20 6 0 0.109712 6.429041 8.681389 21 6 0 -0.108380 6.398534 10.064209 22 6 0 0.832838 5.843717 10.916368 23 6 0 2.017540 5.316287 10.389662 24 6 0 2.251321 5.349038 9.010582 25 6 0 1.300644 5.902684 8.167359 26 6 0 0.062355 9.652421 2.751271 27 6 0 1.187875 9.325570 1.997013 28 6 0 1.313101 9.799839 0.701455 29 6 0 0.352728 10.600409 0.105755 30 6 0 -0.775807 10.932650 0.846850 31 6 0 -0.899419 10.457764 2.141266 32 1 0 4.042490 11.816305 5.974917 33 1 0 0.795181 12.524367 3.468595 34 1 0 0.904884 7.946720 5.320345 35 1 0 -2.219820 8.956951 4.135780 36 1 0 -2.757766 7.022020 8.945700 37 1 0 -1.011564 6.825662 10.485803 38 1 0 0.658252 5.825569 11.985923 39 1 0 3.170059 4.940563 8.605509 40 1 0 1.475480 5.924362 7.098209 41 1 0 1.961235 8.705596 2.430002 42 1 0 0.485204 10.953985 -0.909466 43 1 0 -1.559174 11.555906 0.432586 44 1 0 -0.946179 11.045190 4.900589 45 1 0 -0.210391 10.061384 6.177540 46 1 0 -0.494479 6.482336 3.614589 47 1 0 -2.270267 6.502755 3.599895 48 1 0 -1.365012 7.426586 2.389901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904076 0.000000 3 F 8.727956 5.419683 0.000000 4 O 4.649237 4.244119 4.789911 0.000000 5 N 5.471774 3.866177 5.515480 2.843431 0.000000 6 N 5.993296 5.175622 6.092896 3.092515 1.352354 7 N 7.660526 5.274996 5.430605 4.464062 2.190559 8 N 2.553187 5.243530 7.421433 2.764564 4.375354 9 N 9.348876 12.642946 13.126535 8.980535 10.104949 10 C 7.268693 5.814411 5.997410 4.048139 2.083766 11 C 6.607263 3.970499 5.091895 3.779798 1.344189 12 C 4.096424 3.020933 5.802469 2.419221 1.447644 13 C 4.035576 2.884024 4.879453 1.404452 2.488582 14 C 2.848901 2.997881 5.891241 2.441303 3.846265 15 C 3.717705 3.809035 5.631748 2.953812 5.045625 16 C 1.733276 4.215122 7.178957 2.944354 4.279863 17 C 1.718019 6.318487 9.539345 4.985440 5.939636 18 C 2.539618 6.326654 8.790703 4.078123 5.342787 19 C 8.191634 11.531820 12.233443 7.951526 9.113794 20 C 3.986087 7.607005 9.482426 4.744889 6.035326 21 C 4.704326 8.679773 10.820217 6.054671 7.004443 22 C 6.078639 9.902025 11.610932 6.935510 7.902906 23 C 6.760641 10.171883 11.196281 6.737316 7.950831 24 C 6.292521 9.279628 9.909632 5.591470 7.111850 25 C 4.975501 7.966985 8.981554 4.463033 6.105527 26 C 5.265178 2.373900 3.622769 2.358795 2.976351 27 C 6.429377 3.622440 2.346912 2.646274 3.596941 28 C 7.599728 4.074827 1.344865 4.030536 4.596276 29 C 7.843491 3.614763 2.351546 4.944187 5.069183 30 C 6.923740 2.342259 3.608190 4.795849 4.647346 31 C 5.599874 1.354631 4.065336 3.685038 3.638206 32 H 8.069181 6.889227 6.623325 4.774474 3.125358 33 H 6.765684 3.344405 4.896705 4.259869 2.133187 34 H 4.127230 4.781760 5.735785 0.974256 3.238428 35 H 2.848818 2.275474 6.230740 3.357447 4.114860 36 H 2.453913 7.229245 10.618203 6.047989 6.864900 37 H 4.432357 8.683835 11.343201 6.555980 7.250883 38 H 6.777354 10.756349 12.650033 7.952342 8.740610 39 H 7.114994 9.724816 9.754339 5.780499 7.443895 40 H 4.914953 7.361386 7.989642 3.627743 5.629859 41 H 6.571684 4.511215 2.587097 2.247710 3.718848 42 H 8.877664 4.500901 2.596492 5.987609 6.031078 43 H 7.363061 2.555091 4.506521 5.765268 5.380823 44 H 4.130917 2.333208 6.146296 3.360542 2.075384 45 H 3.541878 3.867869 6.737323 2.709471 2.045845 46 H 4.208360 4.652256 5.517076 2.615870 5.169967 47 H 3.467276 4.384671 6.609538 3.938389 5.954724 48 H 4.613202 3.474777 4.914448 3.348090 5.237620 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472948 6.431733 0.000000 9 N 9.128714 11.227025 7.624316 0.000000 10 C 1.320052 1.359440 5.759319 9.917062 0.000000 11 C 2.203405 1.321499 5.649782 11.283532 2.088229 12 C 2.438196 3.602024 3.345489 9.962260 3.474992 13 C 3.300612 4.375963 2.955663 9.967448 4.273124 14 C 4.630468 5.868198 2.474340 10.036657 5.726759 15 C 5.748306 6.878660 3.182333 10.375303 6.761139 16 C 4.756849 6.436698 1.302944 8.885057 6.015726 17 C 6.083474 8.071487 2.305141 7.760273 7.401561 18 C 5.280581 7.384501 1.379647 6.862064 6.587616 19 C 8.206453 10.360685 6.482070 1.159855 9.079907 20 C 5.645211 7.872688 2.463317 5.387470 6.875986 21 C 6.530198 8.781278 3.726329 4.831206 7.723053 22 C 7.237585 9.493021 4.871031 3.508697 8.324685 23 C 7.161642 9.377032 5.079544 2.595298 8.154331 24 C 6.362099 8.529106 4.247544 3.509283 7.352510 25 C 5.552838 7.737964 2.868480 4.832040 6.672945 26 C 3.993387 4.276023 4.420667 11.308415 4.590010 27 C 4.333490 4.331920 5.187555 11.482214 4.665408 28 C 5.395329 4.861650 6.538617 12.796733 5.476417 29 C 6.089166 5.319259 7.208927 13.881716 6.153948 30 C 5.852984 5.269931 6.681983 13.747488 6.096739 31 C 4.873571 4.766940 5.351294 12.526109 5.363485 32 H 2.099290 2.151359 6.393258 9.637151 1.080834 33 H 3.231563 2.148729 6.123916 12.219891 3.147817 34 H 3.266147 5.015220 1.926478 8.129346 4.388793 35 H 5.106419 6.101193 3.316522 10.930763 6.141724 36 H 6.955196 8.969317 3.347913 7.718616 8.262422 37 H 6.895604 9.100967 4.065793 5.634871 8.113677 38 H 8.056047 10.295284 5.827860 3.491288 9.113177 39 H 6.623208 8.677266 4.887665 3.492290 7.491517 40 H 5.165038 7.235387 2.525462 5.645564 6.255661 41 H 4.126216 4.411370 4.937805 10.681250 4.472497 42 H 7.025220 6.026045 8.283638 14.884219 6.961659 43 H 6.652029 5.947327 7.440759 14.657194 6.870216 44 H 3.262611 3.968898 4.036977 10.875173 4.124930 45 H 2.522275 4.196035 2.737355 9.113498 3.755934 46 H 5.645029 6.909831 3.002251 9.651657 6.642900 47 H 6.656204 7.875426 3.486580 10.576393 7.732212 48 H 6.074749 6.861074 4.184855 11.331598 6.938873 11 12 13 14 15 11 C 0.000000 12 C 2.522715 0.000000 13 C 3.345951 1.553555 0.000000 14 C 4.760581 2.549289 1.563839 0.000000 15 C 5.839110 3.921333 2.560261 1.535516 0.000000 16 C 5.442975 2.968025 2.521217 1.506478 2.487522 17 C 7.220676 4.774850 4.810234 3.917145 4.684009 18 C 6.668062 4.355194 4.256246 3.668898 4.359722 19 C 10.329548 8.891772 8.888960 8.909409 9.277232 20 C 7.372008 5.318643 5.261216 4.931409 5.495173 21 C 8.340578 6.338515 6.491887 6.137544 6.787165 22 C 9.211345 7.410090 7.553937 7.334019 7.902613 23 C 9.214779 7.603500 7.587678 7.528124 7.942647 24 C 8.347712 6.779787 6.569712 6.589214 6.879350 25 C 7.383603 5.594603 5.322161 5.229838 5.568249 26 C 3.218309 2.512408 1.526217 2.538096 3.003533 27 C 3.605547 3.567735 2.533145 3.629264 3.682349 28 C 4.237261 4.702510 3.806443 4.778972 4.685024 29 C 4.539698 5.064355 4.351014 5.133804 5.126200 30 C 4.232723 4.383405 3.849071 4.427623 4.658895 31 C 3.575771 3.107891 2.562997 3.125088 3.625091 32 H 3.131873 4.461633 5.200924 6.636302 7.615657 33 H 1.080477 2.854961 3.538744 4.813041 5.838128 34 H 4.374189 2.655154 1.924544 2.488235 3.076056 35 H 4.872967 2.750107 2.166483 1.092115 2.154508 36 H 8.144646 5.732851 5.869255 4.953818 5.683924 37 H 8.578746 6.487807 6.781100 6.303470 7.067110 38 H 10.039000 8.262388 8.510310 8.263407 8.883021 39 H 8.601282 7.243050 6.914441 7.064475 7.216437 40 H 6.851188 5.129151 4.619265 4.608393 4.789582 41 H 3.912384 3.807801 2.725391 3.871174 3.833187 42 H 5.363194 6.108932 5.433868 6.185460 6.094070 43 H 4.887647 5.066482 4.698355 5.102193 5.371928 44 H 2.733851 1.090371 2.190337 2.808001 4.226910 45 H 3.309071 1.090316 2.180517 2.761839 4.198601 46 H 6.023180 4.220465 2.781738 2.169498 1.092031 47 H 6.795344 4.715416 3.510910 2.171546 1.092350 48 H 5.800462 4.242394 2.824846 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734913 6.613675 5.702213 0.000000 20 C 3.596572 2.537513 1.474679 4.227615 0.000000 21 C 4.716938 3.034781 2.503548 3.719591 1.400245 22 C 5.972919 4.411633 3.775464 2.453551 2.420878 23 C 6.316451 5.202726 4.266778 1.435443 2.792172 24 C 5.538477 4.939343 3.764797 2.453808 2.421005 25 C 4.155862 3.756630 2.486850 3.720129 1.399856 26 C 3.866639 6.243138 5.748636 10.259117 6.749720 27 C 4.882233 7.240980 6.555129 10.498764 7.364318 28 C 6.137907 8.534834 7.909164 11.834642 8.745843 29 C 6.585732 8.991401 8.551432 12.880099 9.539437 30 C 5.874167 8.214071 7.955372 12.694343 9.080013 31 C 4.527761 6.848246 6.598237 11.451560 7.747397 32 H 6.811807 8.020804 7.118448 8.895257 7.198218 33 H 5.697799 7.609162 7.193372 11.234714 8.049601 34 H 2.453234 4.195548 3.175779 7.072216 3.772567 35 H 2.120047 4.267283 4.329109 9.790090 5.699088 36 H 3.489722 1.079778 2.208769 6.611386 2.940053 37 H 4.822890 2.753568 2.729219 4.584751 2.161129 38 H 6.859532 5.077145 4.648624 2.675347 3.403678 39 H 6.179924 5.875684 4.633383 2.675759 3.403976 40 H 3.778632 4.023010 2.686496 4.593628 2.150926 41 H 4.904164 7.143614 6.283711 9.740897 6.905843 42 H 7.650925 10.059211 9.629277 13.898769 10.611343 43 H 6.517748 8.773103 8.654862 13.586052 9.854576 44 H 3.356428 5.095774 4.951323 9.788064 6.059553 45 H 2.579357 3.930751 3.508935 8.030037 4.423306 46 H 2.771823 4.805878 4.202493 8.590660 5.102974 47 H 2.697439 4.501075 4.416734 9.468513 5.611712 48 H 3.440354 5.716492 5.412540 10.249810 6.538557 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426689 1.399138 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.005997 9.042604 8.998323 7.905040 6.702828 27 C 8.679139 9.581453 9.338054 8.132273 7.057056 28 C 10.062338 10.964762 10.698590 9.472670 8.421859 29 C 10.818465 11.820575 11.681279 10.510828 9.378520 30 C 10.293851 11.396499 11.419789 10.343440 9.121517 31 C 8.937344 10.064421 10.147880 9.122157 7.867836 32 H 7.956398 8.389971 8.114223 7.365398 6.877168 33 H 9.046788 10.005090 10.067360 9.182554 8.135144 34 H 5.091937 5.978569 5.818518 4.709426 3.527067 35 H 6.793375 8.061472 8.385743 7.534708 6.162455 36 H 2.942625 4.261968 5.272389 5.281479 4.281287 37 H 1.084400 2.133406 3.385694 3.873385 3.401967 38 H 2.146858 1.083863 2.157564 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395675 3.872704 3.390759 2.142451 1.083569 41 H 8.239354 9.026741 8.651403 7.392879 6.419499 42 H 11.896470 12.887437 12.720140 11.530045 10.419661 43 H 11.021408 12.176228 12.282878 11.252870 9.998210 44 H 6.996877 8.149222 8.469585 7.717655 6.493487 45 H 5.341636 6.429117 6.724700 6.024314 4.851536 46 H 6.461709 7.448864 7.319256 6.159587 4.928101 47 H 6.817035 7.974608 8.117508 7.145023 5.828656 48 H 7.844171 8.946321 8.938187 7.824799 6.542708 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443014 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384308 32 H 5.560195 5.493297 6.270973 7.038452 7.091819 33 H 3.049535 3.542889 3.917698 3.899497 3.446029 34 H 3.196782 3.609134 4.993479 5.876980 5.634950 35 H 2.758418 4.040123 4.998658 5.055697 4.099467 36 H 7.296784 8.316169 9.604989 10.031185 9.209374 37 H 8.304629 9.118477 10.487291 11.129035 10.480093 38 H 10.013925 10.597586 11.981773 12.807453 12.337656 39 H 8.132131 8.174935 9.462290 10.593255 10.567486 40 H 5.898408 6.137844 7.480919 8.486484 8.320501 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147681 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752548 3.992748 4.928283 4.987527 4.058878 45 H 3.461353 4.469158 5.690074 6.121619 5.430935 46 H 3.332390 3.678430 4.770694 5.476149 5.248316 47 H 4.010198 4.743022 5.666767 5.989983 5.425555 48 H 2.668765 3.205890 3.956699 4.270961 3.875649 31 32 33 34 35 31 C 0.000000 32 H 6.400389 0.000000 33 H 2.984011 4.162694 0.000000 34 H 4.434794 5.024612 4.939217 0.000000 35 H 2.823825 7.125648 4.718244 3.491065 0.000000 36 H 7.845898 8.834829 8.538029 5.235769 5.212358 37 H 9.101431 8.414159 9.218502 5.622411 6.806252 38 H 10.990944 9.136421 10.836860 6.999289 8.928247 39 H 9.422665 7.413298 9.462665 4.996029 8.072215 40 H 7.124827 6.524286 7.562868 2.752510 5.623862 41 H 3.367017 5.155052 4.125697 3.169520 4.522619 42 H 3.386795 7.796962 4.661503 6.930391 6.062987 43 H 2.135598 7.884408 3.962103 6.556523 4.572162 44 H 2.821546 5.160971 2.696462 3.633614 2.562779 45 H 4.113804 4.605193 3.796820 2.539769 3.070238 46 H 4.258954 7.389618 6.179861 2.648063 3.061399 47 H 4.432710 8.586353 6.758257 3.889289 2.512528 48 H 3.076790 7.833457 5.640690 3.743056 2.474027 36 37 38 39 40 36 H 0.000000 37 H 2.336599 0.000000 38 H 4.726904 2.457403 0.000000 39 H 6.291844 4.957326 4.303442 0.000000 40 H 4.747468 4.298084 4.956549 2.472127 0.000000 41 H 8.219350 8.790201 10.065185 7.333050 5.455582 42 H 11.095111 12.212106 13.878820 11.571709 9.507923 43 H 9.719355 11.123950 13.085616 11.529314 9.238720 44 H 5.985872 7.000237 8.945424 8.242350 6.075924 45 H 4.836276 5.447285 7.241132 6.598886 4.561222 46 H 5.816740 6.899191 8.475810 6.380845 4.040752 47 H 5.393044 7.007449 8.908438 7.556042 5.157845 48 H 6.714309 8.125864 9.936825 8.085850 5.700284 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518510 0.000000 44 H 4.475552 5.984473 4.538683 0.000000 45 H 4.538520 7.176785 6.087471 1.771965 0.000000 46 H 3.518048 6.436031 6.082749 4.762086 4.411236 47 H 4.911900 6.909443 6.005983 4.907009 4.852957 48 H 3.563901 5.172200 4.573845 4.424169 4.756208 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319167 0.0729738 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4786154264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4361592954 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000046 -0.000015 0.000020 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2365 1276. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3666 3576. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001928 0.000001413 2 9 0.000000245 0.000001912 0.000001317 3 9 -0.000001587 -0.000000496 -0.000000678 4 8 -0.000000457 -0.000000182 -0.000000524 5 7 0.000001361 -0.000000601 0.000000128 6 7 0.000001845 -0.000001383 -0.000000483 7 7 0.000002030 -0.000001331 -0.000000531 8 7 -0.000000363 0.000000251 0.000000007 9 7 0.000000027 -0.000003133 -0.000001853 10 6 0.000001957 -0.000001790 -0.000000377 11 6 0.000001679 -0.000000469 -0.000000009 12 6 0.000001506 0.000000563 0.000000368 13 6 0.000000056 0.000000447 0.000000410 14 6 -0.000000742 0.000001077 0.000000418 15 6 -0.000001735 0.000001360 0.000000493 16 6 -0.000000055 0.000001143 0.000000828 17 6 0.000000161 0.000001187 0.000000818 18 6 0.000000018 0.000000575 0.000000378 19 6 -0.000000187 -0.000002498 -0.000001823 20 6 -0.000000246 -0.000000277 -0.000000178 21 6 0.000000431 -0.000000199 -0.000000279 22 6 0.000000440 -0.000001170 -0.000000461 23 6 -0.000000051 -0.000001820 -0.000000812 24 6 -0.000000623 -0.000001632 -0.000001489 25 6 -0.000000512 -0.000001125 -0.000000784 26 6 -0.000000312 0.000000702 0.000000215 27 6 -0.000000916 0.000000037 -0.000000196 28 6 -0.000000969 -0.000000056 -0.000000228 29 6 -0.000001012 0.000000807 0.000000355 30 6 -0.000000239 0.000001408 0.000000587 31 6 0.000000171 0.000001057 0.000000772 32 1 0.000002283 -0.000002464 -0.000000994 33 1 0.000001741 0.000000036 0.000000352 34 1 -0.000000403 -0.000000417 -0.000000116 35 1 -0.000000268 0.000001641 0.000001067 36 1 0.000000419 0.000001342 0.000001052 37 1 0.000000918 0.000000125 0.000000284 38 1 0.000000884 -0.000001116 -0.000000545 39 1 -0.000001015 -0.000002230 -0.000001629 40 1 -0.000000997 -0.000000903 -0.000000843 41 1 -0.000001111 -0.000000595 -0.000000583 42 1 -0.000000934 0.000000815 0.000000286 43 1 -0.000000105 0.000001916 0.000001225 44 1 0.000001380 0.000000814 0.000000831 45 1 0.000001154 0.000000339 0.000000441 46 1 -0.000001990 0.000000832 0.000000046 47 1 -0.000001961 0.000001993 0.000000768 48 1 -0.000001872 0.000001578 0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003133 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000432 RMS 0.000000086 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 DE= -1.18D-09 DEPred=-9.92D-10 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00062 0.00176 0.00238 0.00524 0.00611 Eigenvalues --- 0.00784 0.00884 0.00994 0.01169 0.01364 Eigenvalues --- 0.01624 0.01713 0.01813 0.01860 0.01952 Eigenvalues --- 0.02041 0.02090 0.02109 0.02143 0.02156 Eigenvalues --- 0.02197 0.02216 0.02224 0.02263 0.02304 Eigenvalues --- 0.02415 0.02479 0.02500 0.02742 0.02830 Eigenvalues --- 0.02891 0.03103 0.03516 0.04179 0.04253 Eigenvalues --- 0.04622 0.04862 0.05067 0.05386 0.05430 Eigenvalues --- 0.05570 0.05947 0.06609 0.06727 0.07049 Eigenvalues --- 0.07970 0.08075 0.08422 0.09270 0.11649 Eigenvalues --- 0.11909 0.12982 0.13411 0.14421 0.14521 Eigenvalues --- 0.14912 0.15154 0.15395 0.15489 0.15703 Eigenvalues --- 0.15883 0.15944 0.16045 0.16121 0.17346 Eigenvalues --- 0.17716 0.18111 0.18849 0.19744 0.19975 Eigenvalues --- 0.20726 0.21180 0.21802 0.21960 0.22486 Eigenvalues --- 0.22653 0.22843 0.23090 0.23554 0.24122 Eigenvalues --- 0.24560 0.25185 0.25871 0.26459 0.27093 Eigenvalues --- 0.27975 0.28374 0.29165 0.30136 0.31217 Eigenvalues --- 0.31480 0.32032 0.33158 0.33886 0.34310 Eigenvalues --- 0.34463 0.34610 0.34864 0.34995 0.35150 Eigenvalues --- 0.35296 0.35373 0.35458 0.35556 0.35562 Eigenvalues --- 0.35680 0.35814 0.36017 0.36363 0.36939 Eigenvalues --- 0.37641 0.38192 0.39373 0.39904 0.41203 Eigenvalues --- 0.42796 0.43124 0.43874 0.44283 0.44518 Eigenvalues --- 0.45406 0.46034 0.46522 0.47045 0.47500 Eigenvalues --- 0.47814 0.48493 0.49481 0.49607 0.50602 Eigenvalues --- 0.51875 0.53323 0.54367 0.55204 0.60317 Eigenvalues --- 0.63453 0.65725 1.25128 En-DIIS/RFO-DIIS IScMMF= 0 using points: 140 139 138 137 136 RFO step: Lambda=-4.45601440D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.45861 0.01302 0.46990 0.05964 -0.00118 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 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 -0.00001 -0.00001 2.73564 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00001 0.00001 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 -0.00001 -0.00001 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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0.00000 -0.00001 -0.00001 3.10869 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13918 0.00000 0.00000 0.00001 0.00001 3.13919 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 -0.00001 -0.00001 0.00060 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 -0.00001 3.14020 D117 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13177 0.00000 0.00000 0.00001 0.00001 3.13178 D122 0.00072 0.00000 0.00000 0.00001 0.00001 0.00073 D123 -0.00873 0.00000 0.00000 0.00001 0.00001 -0.00872 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.120435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927643 6.677172 2 9 0 -2.007184 10.812282 2.835657 3 9 0 2.411859 9.469674 -0.000259 4 8 0 1.072981 8.393469 4.471033 5 7 0 1.117276 11.169563 5.084520 6 7 0 2.151567 10.906402 5.915092 7 7 0 2.699971 12.550452 4.462617 8 7 0 -0.511367 7.358180 6.486194 9 7 0 3.789801 4.281994 11.978652 10 6 0 3.071492 11.759025 5.503622 11 6 0 1.464410 12.145022 4.227301 12 6 0 -0.104922 10.396122 5.145242 13 6 0 -0.064514 9.169018 4.193341 14 6 0 -1.365191 8.319382 4.372092 15 6 0 -1.373684 7.104165 3.433485 16 6 0 -1.499357 7.859261 5.800296 17 6 0 -2.209249 7.235676 8.040502 18 6 0 -0.890929 7.007129 7.765306 19 6 0 2.997871 4.744353 11.268486 20 6 0 0.109710 6.429042 8.681393 21 6 0 -0.108367 6.398550 10.064216 22 6 0 0.832852 5.843721 10.916370 23 6 0 2.017540 5.316273 10.389655 24 6 0 2.251307 5.349010 9.010572 25 6 0 1.300629 5.902659 8.167355 26 6 0 0.062358 9.652422 2.751270 27 6 0 1.187880 9.325572 1.997017 28 6 0 1.313111 9.799840 0.701458 29 6 0 0.352741 10.600412 0.105755 30 6 0 -0.775794 10.932656 0.846847 31 6 0 -0.899413 10.457765 2.141260 32 1 0 4.042468 11.816303 5.974928 33 1 0 0.795169 12.524371 3.468590 34 1 0 0.904877 7.946734 5.320354 35 1 0 -2.219822 8.956933 4.135768 36 1 0 -2.757757 7.022062 8.945726 37 1 0 -1.011542 6.825693 10.485814 38 1 0 0.658274 5.825580 11.985926 39 1 0 3.170035 4.940521 8.605494 40 1 0 1.475452 5.924326 7.098202 41 1 0 1.961237 8.705595 2.430009 42 1 0 0.485224 10.953989 -0.909464 43 1 0 -1.559158 11.555916 0.432584 44 1 0 -0.946189 11.045201 4.900555 45 1 0 -0.210439 10.061412 6.177533 46 1 0 -0.494446 6.482338 3.614605 47 1 0 -2.270236 6.502729 3.599907 48 1 0 -1.364993 7.426570 2.389911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904081 0.000000 3 F 8.727963 5.419683 0.000000 4 O 4.649238 4.244117 4.789912 0.000000 5 N 5.471756 3.866172 5.515483 2.843418 0.000000 6 N 5.993271 5.175615 6.092891 3.092489 1.352354 7 N 7.660508 5.274992 5.430605 4.464043 2.190558 8 N 2.553186 5.243539 7.421437 2.764571 4.375362 9 N 9.348875 12.642945 13.126503 8.980518 10.104952 10 C 7.268668 5.814406 5.997412 4.048117 2.083765 11 C 6.607250 3.970495 5.091897 3.779784 1.344191 12 C 4.096414 3.020923 5.802471 2.419221 1.447640 13 C 4.035575 2.884023 4.879457 1.404451 2.488575 14 C 2.848909 2.997889 5.891242 2.441303 3.846262 15 C 3.717724 3.809049 5.631746 2.953808 5.045618 16 C 1.733278 4.215129 7.178961 2.944358 4.279859 17 C 1.718020 6.318493 9.539351 4.985442 5.939618 18 C 2.539617 6.326663 8.790708 4.078127 5.342785 19 C 8.191631 11.531823 12.233425 7.951517 9.113801 20 C 3.986087 7.607014 9.482427 4.744892 6.035331 21 C 4.704330 8.679782 10.820213 6.054667 7.004437 22 C 6.078643 9.902037 11.610926 6.935507 7.902908 23 C 6.760642 10.171893 11.196274 6.737315 7.950844 24 C 6.292519 9.279637 9.909628 5.591476 7.111873 25 C 4.975498 7.966996 8.981556 4.463043 6.105551 26 C 5.265183 2.373900 3.622771 2.358793 2.976344 27 C 6.429382 3.622438 2.346914 2.646274 3.596938 28 C 7.599736 4.074826 1.344866 4.030538 4.596273 29 C 7.843501 3.614761 2.351547 4.944187 5.069176 30 C 6.923752 2.342259 3.608191 4.795848 4.647334 31 C 5.599883 1.354632 4.065335 3.685036 3.638196 32 H 8.069151 6.889221 6.623323 4.774447 3.125356 33 H 6.765675 3.344404 4.896711 4.259862 2.133188 34 H 4.127223 4.781755 5.735788 0.974257 3.238418 35 H 2.848827 2.275483 6.230737 3.357446 4.114861 36 H 2.453916 7.229251 10.618210 6.047991 6.864878 37 H 4.432361 8.683841 11.343194 6.555971 7.250865 38 H 6.777359 10.756360 12.650024 7.952337 8.740608 39 H 7.114989 9.724824 9.754334 5.780507 7.443926 40 H 4.914946 7.361396 7.989649 3.627764 5.629894 41 H 6.571686 4.511213 2.587099 2.247709 3.718849 42 H 8.877676 4.500901 2.596491 5.987609 6.031070 43 H 7.363074 2.555089 4.506522 5.765266 5.380807 44 H 4.130927 2.333187 6.146279 3.360539 2.075378 45 H 3.541848 3.867846 6.737337 2.709491 2.045849 46 H 4.208383 4.652264 5.517067 2.615860 5.169950 47 H 3.467301 4.384692 6.609537 3.938383 5.954716 48 H 4.613215 3.474788 4.914448 3.348085 5.237611 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472947 6.431737 0.000000 9 N 9.128711 11.227018 7.624308 0.000000 10 C 1.320051 1.359440 5.759319 9.917055 0.000000 11 C 2.203407 1.321499 5.649791 11.283532 2.088230 12 C 2.438195 3.602019 3.345510 9.962275 3.474989 13 C 3.300598 4.375955 2.955670 9.967438 4.273115 14 C 4.630455 5.868194 2.474338 10.036643 5.726750 15 C 5.748285 6.878650 3.182317 10.375264 6.761123 16 C 4.756837 6.436693 1.302944 8.885050 6.015716 17 C 6.083446 8.071465 2.305144 7.760275 7.401532 18 C 5.280569 7.384495 1.379650 6.862061 6.587603 19 C 8.206455 10.360684 6.482064 1.159856 9.079906 20 C 5.645207 7.872686 2.463318 5.387467 6.875980 21 C 6.530181 8.781263 3.726332 4.831209 7.723032 22 C 7.237578 9.493014 4.871034 3.508701 8.324673 23 C 7.161649 9.377038 5.079544 2.595295 8.154335 24 C 6.362119 8.529125 4.247543 3.509271 7.352530 25 C 5.552858 7.737984 2.868479 4.832031 6.672964 26 C 3.993373 4.276014 4.420674 11.308400 4.590001 27 C 4.333477 4.331911 5.187559 11.482191 4.665401 28 C 5.395319 4.861643 6.538623 12.796708 5.476412 29 C 6.089154 5.319247 7.208934 13.881695 6.153939 30 C 5.852969 5.269915 6.681993 13.747475 6.096725 31 C 4.873558 4.766928 5.351304 12.526099 5.363473 32 H 2.099287 2.151362 6.393251 9.637135 1.080834 33 H 3.231565 2.148730 6.123928 12.219892 3.147818 34 H 3.266127 5.015207 1.926480 8.129333 4.388778 35 H 5.106414 6.101194 3.316524 10.930757 6.141722 36 H 6.955164 8.969290 3.347916 7.718622 8.262387 37 H 6.895574 9.100940 4.065794 5.634879 8.113641 38 H 8.056035 10.295271 5.827862 3.491300 9.113158 39 H 6.623237 8.677295 4.887661 3.492273 7.491549 40 H 5.165072 7.235420 2.525458 5.645553 6.255697 41 H 4.126206 4.411366 4.937806 10.681221 4.472493 42 H 7.025206 6.026031 8.283645 14.884195 6.961647 43 H 6.652011 5.947306 7.440769 14.657183 6.870197 44 H 3.262613 3.968886 4.037009 10.875203 4.124924 45 H 2.522292 4.196039 2.737387 9.113538 3.755944 46 H 5.644996 6.909808 3.002234 9.651610 6.642871 47 H 6.656182 7.875416 3.486555 10.576345 7.732195 48 H 6.074728 6.861065 4.184840 11.331558 6.938859 11 12 13 14 15 11 C 0.000000 12 C 2.522710 0.000000 13 C 3.345947 1.553555 0.000000 14 C 4.760581 2.549292 1.563840 0.000000 15 C 5.839106 3.921333 2.560259 1.535515 0.000000 16 C 5.442975 2.968031 2.521219 1.506479 2.487521 17 C 7.220661 4.774845 4.810234 3.917152 4.684023 18 C 6.668062 4.355206 4.256250 3.668901 4.359718 19 C 10.329554 8.891790 8.888956 8.909399 9.277200 20 C 7.372013 5.318661 5.261220 4.931409 5.495160 21 C 8.340573 6.338526 6.491887 6.137547 6.787158 22 C 9.211347 7.410108 7.553939 7.334021 7.902600 23 C 9.214791 7.603524 7.587681 7.528121 7.942623 24 C 8.347734 6.779818 6.569719 6.589208 6.879319 25 C 7.383626 5.594635 5.322171 5.229834 5.568221 26 C 3.218303 2.512404 1.526219 2.538101 3.003539 27 C 3.605542 3.567734 2.533147 3.629266 3.682350 28 C 4.237256 4.702508 3.806446 4.778976 4.685030 29 C 4.539688 5.064347 4.351016 5.133811 5.126214 30 C 4.232708 4.383393 3.849072 4.427634 4.658918 31 C 3.575760 3.107881 2.562998 3.125099 3.625109 32 H 3.131875 4.461629 5.200910 6.636288 7.615634 33 H 1.080477 2.854955 3.538744 4.813046 5.838133 34 H 4.374181 2.655157 1.924540 2.488227 3.076042 35 H 4.872972 2.750110 2.166482 1.092114 2.154507 36 H 8.144627 5.732844 5.869254 4.953827 5.683942 37 H 8.578729 6.487807 6.781096 6.303473 7.067110 38 H 10.038997 8.262402 8.510310 8.263409 8.883010 39 H 8.601311 7.243084 6.914448 7.064465 7.216399 40 H 6.851223 5.129190 4.619279 4.608386 4.789545 41 H 3.912384 3.807805 2.725393 3.871172 3.833176 42 H 5.363181 6.108923 5.433870 6.185468 6.094086 43 H 4.887626 5.066465 4.698355 5.102205 5.371955 44 H 2.733837 1.090370 2.190335 2.808012 4.226916 45 H 3.309071 1.090316 2.180523 2.761837 4.198601 46 H 6.023164 4.220461 2.781732 2.169496 1.092031 47 H 6.795342 4.715417 3.510908 2.171543 1.092349 48 H 5.800458 4.242389 2.824842 2.173972 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431322 0.000000 18 C 2.226562 1.365992 0.000000 19 C 7.734908 6.613673 5.702209 0.000000 20 C 3.596574 2.537514 1.474679 4.227611 0.000000 21 C 4.716942 3.034783 2.503550 3.719589 1.400246 22 C 5.972923 4.411637 3.775466 2.453549 2.420879 23 C 6.316452 5.202728 4.266778 1.435439 2.792172 24 C 5.538476 4.939343 3.764797 2.453801 2.421004 25 C 4.155860 3.756630 2.486850 3.720123 1.399857 26 C 3.866645 6.243143 5.748643 10.259110 6.749724 27 C 4.882237 7.240984 6.555134 10.498750 7.364320 28 C 6.137913 8.534842 7.909171 11.834629 8.745846 29 C 6.585740 8.991409 8.551439 12.880088 9.539442 30 C 5.874177 8.214081 7.955382 12.694337 9.080020 31 C 4.527770 6.848254 6.598247 11.451556 7.747405 32 H 6.811791 8.020767 7.118428 8.895246 7.198202 33 H 5.697803 7.609152 7.193376 11.234720 8.049609 34 H 2.453230 4.195544 3.175779 7.072209 3.772568 35 H 2.120049 4.267292 4.329115 9.790087 5.699093 36 H 3.489728 1.079779 2.208769 6.611386 2.940053 37 H 4.822894 2.753569 2.729218 4.584751 2.161128 38 H 6.859537 5.077148 4.648625 2.675348 3.403678 39 H 6.179919 5.875683 4.633380 2.675752 3.403974 40 H 3.778627 4.023008 2.686494 4.593622 2.150926 41 H 4.904164 7.143616 6.283712 9.740879 6.905841 42 H 7.650933 10.059220 9.629285 13.898756 10.611347 43 H 6.517758 8.773113 8.654872 13.586047 9.854583 44 H 3.356448 5.095790 4.951352 9.788097 6.059587 45 H 2.579358 3.930735 3.508951 8.030079 4.423339 46 H 2.771825 4.805896 4.202491 8.590621 5.102959 47 H 2.697433 4.501090 4.416724 9.468471 5.611691 48 H 3.440349 5.716501 5.412535 10.249778 6.538544 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407636 1.399684 0.000000 24 C 2.789221 2.426689 1.399138 0.000000 25 C 2.414386 2.789153 2.407577 1.386121 0.000000 26 C 8.005999 9.042606 8.998325 7.905044 6.702836 27 C 8.679137 9.581450 9.338050 8.132274 7.057061 28 C 10.062337 10.964760 10.698586 9.472670 8.421864 29 C 10.818466 11.820575 11.681278 10.510830 9.378526 30 C 10.293856 11.396504 11.419792 10.343445 9.121526 31 C 8.937350 10.064427 10.147885 9.122163 7.867845 32 H 7.956366 8.389948 8.114218 7.365411 6.877180 33 H 9.046787 10.005095 10.067373 9.182576 8.135167 34 H 5.091932 5.978566 5.818519 4.709433 3.527078 35 H 6.793384 8.061481 8.385746 7.534707 6.162455 36 H 2.942628 4.261971 5.272391 5.281480 4.281287 37 H 1.084399 2.133409 3.385695 3.873385 3.401967 38 H 2.146858 1.083862 2.157563 3.408460 3.872989 39 H 3.873194 3.408569 2.157004 1.083981 2.147640 40 H 3.395675 3.872705 3.390760 2.142452 1.083569 41 H 8.239347 9.026732 8.651395 7.392876 6.419501 42 H 11.896471 12.887437 12.720138 11.530045 10.419666 43 H 11.021414 12.176233 12.282882 11.252876 9.998219 44 H 6.996908 8.149259 8.469624 7.717695 6.493529 45 H 5.341656 6.429149 6.724746 6.024370 4.851592 46 H 6.461700 7.448848 7.319227 6.159550 4.928068 47 H 6.817025 7.974589 8.117474 7.144978 5.828614 48 H 7.844163 8.946308 8.938164 7.824770 6.542683 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405794 1.385311 0.000000 29 C 2.825200 2.428898 1.384950 0.000000 30 C 2.443016 2.785970 2.380743 1.390394 0.000000 31 C 1.394881 2.378961 2.720507 2.394059 1.384308 32 H 5.560182 5.493285 6.270965 7.038442 7.091805 33 H 3.049533 3.542889 3.917698 3.899490 3.446015 34 H 3.196780 3.609134 4.993481 5.876980 5.634948 35 H 2.758420 4.040121 4.998659 5.055700 4.099475 36 H 7.296788 8.316174 9.604997 10.031194 9.209384 37 H 8.304627 9.118472 10.487287 11.129034 10.480096 38 H 10.013925 10.597581 11.981768 12.807452 12.337660 39 H 8.132134 8.174935 9.462290 10.593255 10.567490 40 H 5.898419 6.137854 7.480929 8.486493 8.320512 41 H 2.146027 1.081635 2.146003 3.402902 3.867498 42 H 3.908179 3.404864 2.147679 1.083161 2.162233 43 H 3.410119 3.868864 3.377281 2.162213 1.083386 44 H 2.752531 3.992731 4.928263 4.987500 4.058848 45 H 3.461353 4.469168 5.690081 6.121615 5.430921 46 H 3.332389 3.678422 4.770693 5.476156 5.248330 47 H 4.010205 4.743023 5.666774 5.990001 5.425583 48 H 2.668769 3.205890 3.956706 4.270977 3.875673 31 32 33 34 35 31 C 0.000000 32 H 6.400377 0.000000 33 H 2.984003 4.162696 0.000000 34 H 4.434791 5.024590 4.939213 0.000000 35 H 2.823834 7.125642 4.718253 3.491058 0.000000 36 H 7.845907 8.834786 8.538015 5.235764 5.212369 37 H 9.101434 8.414113 9.218490 5.622400 6.806263 38 H 10.990950 9.136390 10.836861 6.999283 8.928258 39 H 9.422670 7.413325 9.462692 4.996039 8.072210 40 H 7.124838 6.524317 7.562900 2.752533 5.623857 41 H 3.367015 5.155043 4.125702 3.169520 4.522613 42 H 3.386794 7.796949 4.661494 6.930390 6.062992 43 H 2.135597 7.884389 3.962083 6.556520 4.572172 44 H 2.821520 5.160966 2.696441 3.633617 2.562792 45 H 4.113791 4.605204 3.796812 2.539793 3.070227 46 H 4.258963 7.389581 6.179854 2.648045 3.061397 47 H 4.432732 8.586328 6.758264 3.889271 2.512529 48 H 3.076806 7.833437 5.640694 3.743043 2.474017 36 37 38 39 40 36 H 0.000000 37 H 2.336600 0.000000 38 H 4.726907 2.457406 0.000000 39 H 6.291843 4.957324 4.303440 0.000000 40 H 4.747465 4.298083 4.956549 2.472127 0.000000 41 H 8.219352 8.790190 10.065175 7.333047 5.455590 42 H 11.095122 12.212104 13.878818 11.571707 9.507931 43 H 9.719365 11.123953 13.085621 11.529318 9.238730 44 H 5.985887 7.000260 8.945459 8.242390 6.075966 45 H 4.836256 5.447287 7.241158 6.598949 4.561287 46 H 5.816763 6.899189 8.475796 6.380799 4.040708 47 H 5.393066 7.007448 8.908423 7.555987 5.157789 48 H 6.714322 8.125862 9.936814 8.085814 5.700251 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518513 0.000000 44 H 4.475542 5.984445 4.538648 0.000000 45 H 4.538540 7.176779 6.087448 1.771960 0.000000 46 H 3.518028 6.436040 6.082768 4.762086 4.411240 47 H 4.911888 6.909465 6.006019 4.907019 4.852952 48 H 3.563890 5.172220 4.573875 4.424163 4.756203 46 47 48 46 H 0.000000 47 H 1.775968 0.000000 48 H 1.774627 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319168 0.0729737 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4789291369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4364729913 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000015 0.000006 -0.000007 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3634 726. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 3634 726. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000132 0.000002965 0.000001139 2 9 0.000000864 0.000001995 0.000001067 3 9 -0.000002004 -0.000000176 -0.000000366 4 8 -0.000001269 -0.000001481 0.000001773 5 7 0.000003196 0.000000186 -0.000000584 6 7 0.000000167 0.000000393 0.000000302 7 7 0.000001898 -0.000000606 0.000000083 8 7 -0.000000213 0.000000229 0.000001930 9 7 -0.000002295 -0.000001836 -0.000003213 10 6 0.000003091 -0.000003279 -0.000001763 11 6 0.000002124 -0.000001178 0.000001827 12 6 -0.000000381 -0.000000520 0.000000484 13 6 -0.000000227 0.000000831 -0.000000783 14 6 -0.000000339 0.000001027 0.000001605 15 6 -0.000001082 0.000001743 0.000000615 16 6 -0.000000259 0.000000802 0.000001483 17 6 0.000000191 0.000000354 -0.000000053 18 6 0.000000934 0.000001463 -0.000001255 19 6 0.000004302 -0.000005210 0.000001322 20 6 -0.000000008 -0.000000523 0.000000042 21 6 0.000000900 -0.000001036 -0.000000758 22 6 -0.000000999 -0.000000158 -0.000001429 23 6 -0.000001435 -0.000000867 -0.000002068 24 6 -0.000000967 -0.000001416 -0.000002210 25 6 -0.000000983 -0.000000495 -0.000000645 26 6 -0.000000802 0.000000382 0.000000352 27 6 -0.000000221 -0.000000471 -0.000000936 28 6 -0.000000837 -0.000000853 0.000000864 29 6 0.000000122 0.000001179 -0.000000376 30 6 -0.000000496 0.000001254 0.000000824 31 6 -0.000001523 0.000001172 0.000001582 32 1 0.000002383 -0.000001951 -0.000001203 33 1 0.000001795 0.000000082 0.000000201 34 1 0.000000686 -0.000000280 -0.000001206 35 1 -0.000000932 0.000002053 0.000001045 36 1 0.000000538 0.000001581 0.000000431 37 1 0.000000957 0.000000132 0.000000677 38 1 0.000000926 -0.000001009 0.000000071 39 1 -0.000000489 -0.000002553 -0.000001744 40 1 -0.000000875 -0.000000938 -0.000000661 41 1 -0.000001198 -0.000000348 -0.000000834 42 1 -0.000001218 0.000000829 0.000000253 43 1 -0.000000244 0.000001862 0.000000973 44 1 0.000000854 0.000001050 0.000000676 45 1 0.000002130 0.000000022 0.000000310 46 1 -0.000002423 0.000000869 -0.000000068 47 1 -0.000002302 0.000001525 0.000000601 48 1 -0.000001906 0.000001203 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005210 RMS 0.000001384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003087 RMS 0.000000527 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 DE= 4.17D-10 DEPred=-2.12D-11 R=-1.97D+01 Trust test=-1.97D+01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00200 0.00292 0.00400 0.00407 0.00731 Eigenvalues --- 0.00776 0.00853 0.01076 0.01406 0.01481 Eigenvalues --- 0.01649 0.01778 0.01880 0.01904 0.02006 Eigenvalues --- 0.02047 0.02098 0.02121 0.02143 0.02178 Eigenvalues --- 0.02215 0.02233 0.02253 0.02290 0.02319 Eigenvalues --- 0.02422 0.02445 0.02547 0.02694 0.02763 Eigenvalues --- 0.02890 0.03482 0.03803 0.03938 0.04463 Eigenvalues --- 0.04881 0.04983 0.05353 0.05433 0.05552 Eigenvalues --- 0.05609 0.05858 0.06694 0.06782 0.07085 Eigenvalues --- 0.08137 0.08486 0.08761 0.09490 0.11710 Eigenvalues --- 0.12296 0.13648 0.14091 0.14371 0.14665 Eigenvalues --- 0.15029 0.15249 0.15423 0.15456 0.15814 Eigenvalues --- 0.15925 0.15971 0.16051 0.16419 0.17404 Eigenvalues --- 0.17682 0.17977 0.18928 0.20258 0.20782 Eigenvalues --- 0.21455 0.21964 0.22063 0.22517 0.22685 Eigenvalues --- 0.22783 0.22952 0.23380 0.23700 0.23992 Eigenvalues --- 0.24707 0.25177 0.25953 0.26932 0.27766 Eigenvalues --- 0.28222 0.29344 0.29676 0.30635 0.31240 Eigenvalues --- 0.32028 0.32923 0.33651 0.34203 0.34396 Eigenvalues --- 0.34497 0.34732 0.34902 0.35039 0.35208 Eigenvalues --- 0.35325 0.35411 0.35495 0.35543 0.35571 Eigenvalues --- 0.35714 0.35888 0.36057 0.36443 0.36716 Eigenvalues --- 0.37406 0.38218 0.39150 0.40491 0.41149 Eigenvalues --- 0.41822 0.42453 0.43881 0.44155 0.45055 Eigenvalues --- 0.45533 0.46174 0.46510 0.47294 0.47697 Eigenvalues --- 0.48754 0.48930 0.49264 0.49515 0.50252 Eigenvalues --- 0.50940 0.52912 0.53986 0.54411 0.60470 Eigenvalues --- 0.62809 0.67016 1.26628 En-DIIS/RFO-DIIS IScMMF= 0 using points: 141 140 139 138 137 RFO step: Lambda=-1.35758284D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.06158 0.65227 0.01871 0.22033 0.04711 Iteration 1 RMS(Cart)= 0.00001892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73564 0.00000 0.00001 0.00000 0.00001 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 -0.00001 0.00000 -0.00001 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00001 0.00000 0.00001 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00001 0.00000 0.00001 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 -0.00001 0.00000 -0.00001 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91788 0.00000 -0.00001 0.00000 -0.00001 1.91787 A20 1.89710 0.00000 0.00001 0.00000 0.00001 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 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3.07461 D32 -1.09229 0.00000 0.00001 0.00000 0.00001 -1.09227 D33 3.07657 0.00000 0.00002 0.00000 0.00002 3.07659 D34 -1.08446 0.00000 0.00002 0.00000 0.00002 -1.08444 D35 1.03185 0.00000 0.00002 0.00000 0.00002 1.03186 D36 -1.11147 0.00000 0.00003 0.00000 0.00003 -1.11144 D37 1.01069 0.00000 0.00002 0.00000 0.00003 1.01072 D38 3.12700 0.00000 0.00002 0.00000 0.00002 3.12702 D39 -1.04221 0.00000 0.00000 0.00000 -0.00001 -1.04222 D40 1.08957 0.00000 0.00000 0.00000 0.00000 1.08957 D41 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D42 3.12837 0.00000 0.00000 0.00000 0.00000 3.12837 D43 -1.02303 0.00000 0.00000 0.00000 0.00000 -1.02303 D44 1.04010 0.00000 0.00000 0.00000 0.00000 1.04009 D45 1.02381 0.00000 -0.00001 0.00000 -0.00001 1.02381 D46 -3.12759 0.00000 0.00000 0.00000 0.00000 -3.12759 D47 -1.06447 0.00000 -0.00001 0.00000 0.00000 -1.06447 D48 -0.02883 0.00000 -0.00001 0.00000 -0.00001 -0.02884 D49 -3.13851 0.00000 -0.00001 0.00000 -0.00001 -3.13852 D50 2.04342 0.00000 -0.00001 0.00000 -0.00001 2.04341 D51 -1.06626 0.00000 -0.00001 0.00000 -0.00001 -1.06627 D52 -2.13106 0.00000 -0.00001 0.00000 -0.00001 -2.13107 D53 1.04245 0.00000 -0.00001 0.00000 -0.00001 1.04244 D54 1.00700 0.00000 0.00001 0.00000 0.00001 1.00701 D55 3.10348 0.00000 0.00000 0.00000 0.00001 3.10349 D56 -1.08918 0.00000 0.00000 0.00000 0.00001 -1.08917 D57 -1.13159 0.00000 0.00001 0.00000 0.00001 -1.13158 D58 0.96489 0.00000 0.00000 0.00000 0.00001 0.96490 D59 3.05542 0.00000 0.00000 0.00000 0.00001 3.05543 D60 3.08496 0.00000 0.00001 0.00000 0.00001 3.08497 D61 -1.10174 0.00000 0.00001 0.00000 0.00001 -1.10174 D62 0.98878 0.00000 0.00001 0.00000 0.00001 0.98879 D63 2.36965 0.00000 0.00002 0.00000 0.00002 2.36967 D64 -0.78752 0.00000 0.00002 0.00000 0.00002 -0.78750 D65 -1.76461 0.00000 0.00002 0.00000 0.00002 -1.76459 D66 1.36141 0.00000 0.00002 0.00000 0.00002 1.36143 D67 0.30962 0.00000 0.00002 0.00000 0.00002 0.30964 D68 -2.84754 0.00000 0.00002 0.00000 0.00002 -2.84753 D69 -0.01465 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-3.11601 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13798 0.00000 0.00001 0.00000 0.00001 3.13799 D90 0.00041 0.00000 0.00001 0.00000 0.00001 0.00041 D91 0.00604 0.00000 0.00001 0.00000 0.00001 0.00605 D92 -3.13154 0.00000 0.00001 0.00000 0.00001 -3.13153 D93 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D96 3.14072 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13508 D99 3.13842 0.00000 -0.00001 0.00000 -0.00001 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10964 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02718 0.00000 0.00000 0.00000 0.00000 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02218 0.00000 0.00001 0.00000 0.00001 -0.02216 D106 3.10869 0.00000 0.00001 0.00000 0.00001 3.10870 D107 -3.13281 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13919 0.00000 -0.00001 0.00000 -0.00001 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00060 0.00000 0.00001 0.00000 0.00001 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14020 0.00000 0.00000 0.00000 0.00001 3.14021 D117 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13178 0.00000 -0.00001 0.00000 -0.00001 3.13177 D122 0.00073 0.00000 -0.00001 0.00000 -0.00001 0.00072 D123 -0.00872 0.00000 -0.00001 0.00000 -0.00001 -0.00873 D124 -3.13977 0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.748003D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927629 6.677163 2 9 0 -2.007182 10.812285 2.835666 3 9 0 2.411860 9.469682 -0.000254 4 8 0 1.072980 8.393456 4.471029 5 7 0 1.117290 11.169563 5.084519 6 7 0 2.151590 10.906403 5.915079 7 7 0 2.699976 12.550461 4.462607 8 7 0 -0.511362 7.358189 6.486197 9 7 0 3.789783 4.282006 11.978683 10 6 0 3.071513 11.759024 5.503598 11 6 0 1.464412 12.145030 4.227305 12 6 0 -0.104905 10.396115 5.145251 13 6 0 -0.064509 9.169017 4.193343 14 6 0 -1.365193 8.319390 4.372096 15 6 0 -1.373702 7.104179 3.433480 16 6 0 -1.499355 7.859265 5.800298 17 6 0 -2.209256 7.235648 8.040487 18 6 0 -0.890930 7.007122 7.765301 19 6 0 2.997867 4.744360 11.268499 20 6 0 0.109709 6.429039 8.681390 21 6 0 -0.108379 6.398533 10.064211 22 6 0 0.832840 5.843713 10.916368 23 6 0 2.017539 5.316281 10.389659 24 6 0 2.251316 5.349031 9.010578 25 6 0 1.300639 5.902678 8.167358 26 6 0 0.062357 9.652421 2.751273 27 6 0 1.187880 9.325572 1.997020 28 6 0 1.313109 9.799839 0.701461 29 6 0 0.352735 10.600405 0.105756 30 6 0 -0.775802 10.932645 0.846848 31 6 0 -0.899417 10.457761 2.141265 32 1 0 4.042495 11.816305 5.974891 33 1 0 0.795162 12.524385 3.468604 34 1 0 0.904885 7.946725 5.320352 35 1 0 -2.219821 8.956949 4.135782 36 1 0 -2.757768 7.022019 8.945704 37 1 0 -1.011562 6.825663 10.485807 38 1 0 0.658256 5.825566 11.985924 39 1 0 3.170053 4.940554 8.605503 40 1 0 1.475472 5.924357 7.098207 41 1 0 1.961240 8.705600 2.430011 42 1 0 0.485213 10.953980 -0.909464 43 1 0 -1.559170 11.555898 0.432582 44 1 0 -0.946181 11.045193 4.900584 45 1 0 -0.210395 10.061394 6.177541 46 1 0 -0.494474 6.482338 3.614596 47 1 0 -2.270263 6.502753 3.599899 48 1 0 -1.365007 7.426585 2.389906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904079 0.000000 3 F 8.727960 5.419683 0.000000 4 O 4.649238 4.244119 4.789909 0.000000 5 N 5.471776 3.866176 5.515471 2.843432 0.000000 6 N 5.993302 5.175619 6.092871 3.092505 1.352354 7 N 7.660528 5.274991 5.430593 4.464065 2.190559 8 N 2.553187 5.243533 7.421434 2.764565 4.375361 9 N 9.348876 12.642948 13.126522 8.980530 10.104957 10 C 7.268698 5.814407 5.997384 4.048133 2.083765 11 C 6.607263 3.970495 5.091896 3.779805 1.344189 12 C 4.096425 3.020934 5.802466 2.419222 1.447644 13 C 4.035578 2.884024 4.879453 1.404452 2.488580 14 C 2.848903 2.997882 5.891243 2.441303 3.846265 15 C 3.717708 3.809033 5.631751 2.953811 5.045624 16 C 1.733276 4.215124 7.178959 2.944355 4.279865 17 C 1.718019 6.318492 9.539347 4.985441 5.939642 18 C 2.539618 6.326657 8.790703 4.078124 5.342795 19 C 8.191634 11.531822 12.233432 7.951521 9.113803 20 C 3.986086 7.607008 9.482424 4.744889 6.035335 21 C 4.704327 8.679777 10.820213 6.054669 7.004450 22 C 6.078639 9.902030 11.610926 6.935507 7.902915 23 C 6.760641 10.171886 11.196273 6.737313 7.950841 24 C 6.292520 9.279628 9.909623 5.591467 7.111860 25 C 4.975499 7.966986 8.981549 4.463032 6.105538 26 C 5.265181 2.373900 3.622770 2.358794 2.976347 27 C 6.429379 3.622440 2.346912 2.646273 3.596935 28 C 7.599731 4.074827 1.344865 4.030535 4.596269 29 C 7.843494 3.614763 2.351546 4.944187 5.069178 30 C 6.923743 2.342259 3.608190 4.795848 4.647341 31 C 5.599877 1.354631 4.065336 3.685038 3.638202 32 H 8.069187 6.889222 6.623290 4.774464 3.125357 33 H 6.765681 3.344403 4.896723 4.259884 2.133187 34 H 4.127232 4.781761 5.735784 0.974256 3.238429 35 H 2.848820 2.275476 6.230743 3.357448 4.114860 36 H 2.453914 7.229251 10.618205 6.047990 6.864907 37 H 4.432359 8.683841 11.343198 6.555978 7.250889 38 H 6.777356 10.756354 12.650026 7.952339 8.740618 39 H 7.114992 9.724815 9.754328 5.780495 7.443905 40 H 4.914950 7.361385 7.989637 3.627742 5.629869 41 H 6.571686 4.511214 2.587097 2.247708 3.718841 42 H 8.877668 4.500901 2.596492 5.987609 6.031072 43 H 7.363065 2.555090 4.506521 5.765268 5.380819 44 H 4.130920 2.333208 6.146291 3.360541 2.075383 45 H 3.541880 3.867869 6.737321 2.709474 2.045846 46 H 4.208363 4.652254 5.517078 2.615868 5.169965 47 H 3.467280 4.384670 6.609542 3.938388 5.954723 48 H 4.613205 3.474774 4.914452 3.348088 5.237616 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472954 6.431741 0.000000 9 N 9.128724 11.227041 7.624314 0.000000 10 C 1.320052 1.359440 5.759326 9.917078 0.000000 11 C 2.203405 1.321499 5.649790 11.283544 2.088229 12 C 2.438197 3.602023 3.345495 9.962265 3.474992 13 C 3.300604 4.375963 2.955665 9.967445 4.273119 14 C 4.630464 5.868198 2.474340 10.036654 5.726756 15 C 5.748298 6.878658 3.182331 10.375294 6.761132 16 C 4.756851 6.436701 1.302944 8.885055 6.015728 17 C 6.083485 8.071495 2.305141 7.760274 7.401571 18 C 5.280591 7.384511 1.379647 6.862064 6.587626 19 C 8.206465 10.360701 6.482068 1.159855 9.079923 20 C 5.645223 7.872701 2.463315 5.387470 6.876001 21 C 6.530210 8.781290 3.726328 4.831207 7.723067 22 C 7.237598 9.493035 4.871030 3.508697 8.324701 23 C 7.161655 9.377048 5.079542 2.595298 8.154348 24 C 6.362110 8.529123 4.247542 3.509283 7.352526 25 C 5.552850 7.737981 2.868477 4.832041 6.672960 26 C 3.993374 4.276018 4.420668 11.308411 4.589999 27 C 4.333470 4.331913 5.187555 11.482206 4.665389 28 C 5.395308 4.861640 6.538617 12.796724 5.476396 29 C 6.089150 5.319248 7.208929 13.881709 6.153929 30 C 5.852972 5.269921 6.681984 13.747484 6.096725 31 C 4.873562 4.766933 5.351296 12.526107 5.363475 32 H 2.099290 2.151360 6.393265 9.637170 1.080834 33 H 3.231563 2.148729 6.123924 12.219902 3.147817 34 H 3.266140 5.015223 1.926480 8.129340 4.388790 35 H 5.106419 6.101192 3.316522 10.930761 6.141723 36 H 6.955208 8.969325 3.347913 7.718617 8.262434 37 H 6.895617 9.100976 4.065792 5.634872 8.113689 38 H 8.056060 10.295297 5.827858 3.491288 9.113192 39 H 6.623217 8.677284 4.887662 3.492290 7.491532 40 H 5.165047 7.235403 2.525459 5.645565 6.255674 41 H 4.126193 4.411364 4.937805 10.681240 4.472476 42 H 7.025203 6.026033 8.283639 14.884212 6.961639 43 H 6.652020 5.947317 7.440761 14.657192 6.870204 44 H 3.262614 3.968894 4.036982 10.875180 4.124930 45 H 2.522281 4.196035 2.737364 9.113506 3.755938 46 H 5.645019 6.909830 3.002248 9.651646 6.642892 47 H 6.656198 7.875424 3.486577 10.576384 7.732207 48 H 6.074738 6.861070 4.184852 11.331588 6.938863 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345954 1.553555 0.000000 14 C 4.760583 2.549290 1.563840 0.000000 15 C 5.839112 3.921332 2.560260 1.535516 0.000000 16 C 5.442978 2.968028 2.521217 1.506478 2.487523 17 C 7.220681 4.774855 4.810236 3.917146 4.684010 18 C 6.668069 4.355200 4.256248 3.668898 4.359720 19 C 10.329560 8.891777 8.888958 8.909406 9.277224 20 C 7.372018 5.318650 5.261216 4.931407 5.495169 21 C 8.340586 6.338520 6.491887 6.137544 6.787162 22 C 9.211355 7.410096 7.553936 7.334018 7.902608 23 C 9.214791 7.603506 7.587676 7.528121 7.942639 24 C 8.347726 6.779793 6.569710 6.589210 6.879340 25 C 7.383617 5.594610 5.322160 5.229834 5.568240 26 C 3.218311 2.512407 1.526217 2.538097 3.003533 27 C 3.605550 3.567733 2.533145 3.629266 3.682351 28 C 4.237262 4.702508 3.806443 4.778974 4.685026 29 C 4.539697 5.064353 4.351015 5.133806 5.126200 30 C 4.232721 4.383404 3.849071 4.427624 4.658895 31 C 3.575770 3.107891 2.562998 3.125089 3.625090 32 H 3.131873 4.461633 5.200916 6.636298 7.615647 33 H 1.080478 2.854960 3.538753 4.813046 5.838136 34 H 4.374196 2.655155 1.924545 2.488237 3.076057 35 H 4.872967 2.750108 2.166485 1.092115 2.154508 36 H 8.144651 5.732857 5.869257 4.953820 5.683925 37 H 8.578751 6.487812 6.781101 6.303471 7.067109 38 H 10.039008 8.262393 8.510310 8.263406 8.883017 39 H 8.601297 7.243055 6.914438 7.064469 7.216426 40 H 6.851203 5.129157 4.619263 4.608388 4.789571 41 H 3.912389 3.807798 2.725390 3.871176 3.833189 42 H 5.363192 6.108930 5.433868 6.185462 6.094071 43 H 4.887643 5.066482 4.698355 5.102194 5.371926 44 H 2.733845 1.090371 2.190336 2.808001 4.226908 45 H 3.309069 1.090316 2.180519 2.761841 4.198603 46 H 6.023183 4.220465 2.781737 2.169497 1.092031 47 H 6.795346 4.715417 3.510909 2.171546 1.092350 48 H 5.800463 4.242392 2.824844 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734911 6.613675 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227616 0.000000 21 C 4.716938 3.034782 2.503548 3.719592 1.400245 22 C 5.972918 4.411634 3.775464 2.453552 2.420878 23 C 6.316450 5.202727 4.266777 1.435443 2.792173 24 C 5.538475 4.939342 3.764796 2.453808 2.421005 25 C 4.155859 3.756629 2.486849 3.720129 1.399857 26 C 3.866640 6.243141 5.748638 10.259114 6.749720 27 C 4.882234 7.240981 6.555130 10.498756 7.364317 28 C 6.137908 8.534836 7.909165 11.834634 8.745841 29 C 6.585734 8.991404 8.551433 12.880094 9.539437 30 C 5.874169 8.214074 7.955374 12.694340 9.080013 31 C 4.527762 6.848249 6.598239 11.451558 7.747398 32 H 6.811809 8.020816 7.118460 8.895276 7.198234 33 H 5.697802 7.609164 7.193378 11.234725 8.049610 34 H 2.453236 4.195550 3.175780 7.072211 3.772566 35 H 2.120047 4.267284 4.329109 9.790089 5.699087 36 H 3.489722 1.079778 2.208768 6.611387 2.940053 37 H 4.822890 2.753570 2.729219 4.584752 2.161129 38 H 6.859532 5.077147 4.648624 2.675348 3.403678 39 H 6.179920 5.875684 4.633382 2.675759 3.403976 40 H 3.778628 4.023008 2.686495 4.593628 2.150926 41 H 4.904165 7.143615 6.283710 9.740887 6.905840 42 H 7.650927 10.059214 9.629278 13.898762 10.611342 43 H 6.517749 8.773107 8.654864 13.586050 9.854577 44 H 3.356430 5.095780 4.951330 9.788071 6.059560 45 H 2.579361 3.930757 3.508943 8.030047 4.423317 46 H 2.771824 4.805878 4.202491 8.590649 5.102968 47 H 2.697439 4.501075 4.416732 9.468504 5.611706 48 H 3.440354 5.716492 5.412538 10.249801 6.538552 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407578 1.386122 0.000000 26 C 8.005997 9.042603 8.998321 7.905036 6.702826 27 C 8.679137 9.581449 9.338048 8.132267 7.057052 28 C 10.062335 10.964758 10.698584 9.472663 8.421854 29 C 10.818464 11.820573 11.681275 10.510822 9.378517 30 C 10.293852 11.396499 11.419787 10.343436 9.121515 31 C 8.937345 10.064422 10.147879 9.122155 7.867835 32 H 7.956415 8.389990 8.114242 7.365415 6.877184 33 H 9.046794 10.005098 10.067371 9.182568 8.135158 34 H 5.091935 5.978566 5.818514 4.709422 3.527065 35 H 6.793376 8.061472 8.385742 7.534705 6.162452 36 H 2.942627 4.261969 5.272390 5.281479 4.281286 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395675 3.872704 3.390760 2.142451 1.083569 41 H 8.239349 9.026734 8.651395 7.392872 6.419494 42 H 11.896469 12.887435 12.720136 11.530039 10.419657 43 H 11.021410 12.176229 12.282877 11.252867 9.998208 44 H 6.996885 8.149231 8.469593 7.717661 6.493494 45 H 5.341644 6.429126 6.724710 6.024324 4.851547 46 H 6.461704 7.448858 7.319247 6.159576 4.928091 47 H 6.817032 7.974603 8.117499 7.145012 5.828645 48 H 7.844167 8.946316 8.938180 7.824789 6.542699 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384308 32 H 5.560180 5.493272 6.270945 7.038429 7.091803 33 H 3.049548 3.542907 3.917716 3.899510 3.446037 34 H 3.196782 3.609133 4.993479 5.876980 5.634950 35 H 2.758421 4.040126 4.998662 5.055700 4.099469 36 H 7.296787 8.316171 9.604992 10.031189 9.209378 37 H 8.304630 9.118476 10.487290 11.129036 10.480096 38 H 10.013924 10.597582 11.981768 12.807451 12.337657 39 H 8.132126 8.174928 9.462282 10.593248 10.567481 40 H 5.898405 6.137840 7.480914 8.486479 8.320497 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908179 3.404864 2.147681 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752545 3.992744 4.928279 4.987524 4.058876 45 H 3.461353 4.469157 5.690072 6.121619 5.430934 46 H 3.332389 3.678430 4.770694 5.476148 5.248314 47 H 4.010198 4.743024 5.666769 5.989984 5.425554 48 H 2.668764 3.205892 3.956701 4.270961 3.875647 31 32 33 34 35 31 C 0.000000 32 H 6.400377 0.000000 33 H 2.984018 4.162694 0.000000 34 H 4.434795 5.024605 4.939228 0.000000 35 H 2.823827 7.125646 4.718246 3.491068 0.000000 36 H 7.845902 8.834844 8.538030 5.235770 5.212360 37 H 9.101434 8.414176 9.218504 5.622409 6.806254 38 H 10.990945 9.136440 10.836865 6.999285 8.928248 39 H 9.422661 7.413314 9.462681 4.996025 8.072211 40 H 7.124824 6.524300 7.562883 2.752510 5.623857 41 H 3.367017 5.155024 4.125716 3.169518 4.522621 42 H 3.386795 7.796936 4.661515 6.930391 6.062990 43 H 2.135598 7.884393 3.962105 6.556523 4.572164 44 H 2.821544 5.160973 2.696452 3.633615 2.562780 45 H 4.113804 4.605198 3.796815 2.539773 3.070240 46 H 4.258952 7.389606 6.179871 2.648064 3.061398 47 H 4.432710 8.586345 6.758263 3.889290 2.512527 48 H 3.076787 7.833443 5.640698 3.743057 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.726907 2.457404 0.000000 39 H 6.291843 4.957326 4.303442 0.000000 40 H 4.747465 4.298084 4.956549 2.472128 0.000000 41 H 8.219351 8.790197 10.065178 7.333042 5.455578 42 H 11.095115 12.212107 13.878818 11.571701 9.507918 43 H 9.719359 11.123954 13.085618 11.529310 9.238716 44 H 5.985880 7.000244 8.945432 8.242355 6.075928 45 H 4.836283 5.447291 7.241140 6.598896 4.561233 46 H 5.816740 6.899188 8.475805 6.380832 4.040739 47 H 5.393045 7.007448 8.908435 7.556029 5.157832 48 H 6.714309 8.125863 9.936821 8.085838 5.700273 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475547 5.984470 4.538681 0.000000 45 H 4.538519 7.176783 6.087470 1.771965 0.000000 46 H 3.518049 6.436030 6.082747 4.762084 4.411239 47 H 4.911902 6.909444 6.005982 4.907008 4.852959 48 H 3.563904 5.172201 4.573843 4.424165 4.756209 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319167 0.0729738 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4786084645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4361523289 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000015 -0.000005 0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.30D-14 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3667 3479. Iteration 1 A^-1*A deviation from unit magnitude is 1.30D-14 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3667 3479. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000076 0.000001998 0.000001267 2 9 0.000000320 0.000001814 0.000001258 3 9 -0.000001672 -0.000000565 -0.000000675 4 8 -0.000000572 -0.000000183 -0.000000401 5 7 0.000001322 -0.000000474 0.000000036 6 7 0.000001622 -0.000001230 -0.000000304 7 7 0.000001978 -0.000001382 -0.000000355 8 7 -0.000000231 0.000000278 -0.000000125 9 7 0.000000105 -0.000003179 -0.000002022 10 6 0.000002108 -0.000001568 -0.000000627 11 6 0.000002038 -0.000000553 -0.000000027 12 6 0.000001335 0.000000389 0.000000339 13 6 -0.000000100 0.000000322 0.000000318 14 6 -0.000000589 0.000001147 0.000000654 15 6 -0.000001687 0.000001268 0.000000473 16 6 -0.000000344 0.000001058 0.000000623 17 6 0.000000145 0.000001399 0.000000745 18 6 -0.000000017 0.000000451 0.000000382 19 6 -0.000000535 -0.000002261 -0.000001785 20 6 0.000000000 -0.000000258 -0.000000096 21 6 0.000000578 -0.000000408 -0.000000030 22 6 0.000000722 -0.000001148 -0.000000729 23 6 -0.000000033 -0.000001809 -0.000000979 24 6 -0.000000692 -0.000001765 -0.000001036 25 6 -0.000000417 -0.000001143 -0.000000718 26 6 -0.000000410 0.000000641 0.000000241 27 6 -0.000000900 -0.000000012 -0.000000211 28 6 -0.000000976 0.000000078 -0.000000272 29 6 -0.000000865 0.000000737 0.000000410 30 6 -0.000000292 0.000001410 0.000000776 31 6 0.000000102 0.000001165 0.000000790 32 1 0.000002256 -0.000002401 -0.000000949 33 1 0.000001780 -0.000000104 0.000000380 34 1 -0.000000501 -0.000000404 -0.000000200 35 1 -0.000000205 0.000001777 0.000001057 36 1 0.000000410 0.000001494 0.000001069 37 1 0.000000884 0.000000210 0.000000298 38 1 0.000000854 -0.000001104 -0.000000544 39 1 -0.000001073 -0.000002260 -0.000001655 40 1 -0.000001026 -0.000000997 -0.000000863 41 1 -0.000001102 -0.000000610 -0.000000649 42 1 -0.000000949 0.000000826 0.000000260 43 1 -0.000000061 0.000001939 0.000001187 44 1 0.000001339 0.000000905 0.000000859 45 1 0.000001193 0.000000202 0.000000510 46 1 -0.000002033 0.000000835 0.000000056 47 1 -0.000001983 0.000001927 0.000000757 48 1 -0.000001901 0.000001545 0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003179 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000665 RMS 0.000000149 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 DE= -2.31D-10 DEPred=-1.75D-10 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00000 0.00008 0.00053 0.00177 0.00507 Eigenvalues --- 0.00655 0.00859 0.00920 0.01164 0.01329 Eigenvalues --- 0.01633 0.01676 0.01808 0.01890 0.01924 Eigenvalues --- 0.01975 0.02047 0.02074 0.02128 0.02141 Eigenvalues --- 0.02187 0.02206 0.02211 0.02253 0.02279 Eigenvalues --- 0.02350 0.02375 0.02550 0.02641 0.02759 Eigenvalues --- 0.02892 0.03269 0.03696 0.04373 0.04465 Eigenvalues --- 0.04687 0.04761 0.05214 0.05341 0.05495 Eigenvalues --- 0.05564 0.05722 0.05897 0.06479 0.07352 Eigenvalues --- 0.07415 0.08268 0.08810 0.09127 0.10859 Eigenvalues --- 0.11476 0.12991 0.13785 0.14328 0.14433 Eigenvalues --- 0.14782 0.14991 0.15344 0.15420 0.15562 Eigenvalues --- 0.15840 0.15975 0.16003 0.16102 0.17322 Eigenvalues --- 0.17534 0.17922 0.18142 0.19892 0.20607 Eigenvalues --- 0.21097 0.21690 0.22106 0.22385 0.22511 Eigenvalues --- 0.22825 0.22941 0.23677 0.23789 0.24583 Eigenvalues --- 0.25093 0.25200 0.26351 0.26980 0.27685 Eigenvalues --- 0.28580 0.29463 0.30434 0.30610 0.31525 Eigenvalues --- 0.31944 0.32752 0.33746 0.34063 0.34329 Eigenvalues --- 0.34518 0.34725 0.34809 0.34944 0.35256 Eigenvalues --- 0.35368 0.35463 0.35518 0.35546 0.35602 Eigenvalues --- 0.35766 0.35952 0.36173 0.36426 0.37122 Eigenvalues --- 0.38320 0.38727 0.39240 0.40350 0.41620 Eigenvalues --- 0.42723 0.43051 0.43755 0.45211 0.45593 Eigenvalues --- 0.45871 0.46409 0.46819 0.47872 0.48543 Eigenvalues --- 0.48609 0.49389 0.49894 0.51627 0.52190 Eigenvalues --- 0.53292 0.54460 0.55028 0.58353 0.61167 Eigenvalues --- 0.65116 0.68474 1.28450 Eigenvalue 1 is 1.57D-06 Eigenvector: D74 D73 D76 D75 D18 1 -0.29956 -0.29894 -0.29875 -0.29812 0.26983 D19 D17 D31 D15 D16 1 0.26187 0.22910 0.20231 0.19485 0.18689 Eigenvalue 2 is 8.05D-05 Eigenvector: D65 D15 D67 D63 D14 1 -0.27560 0.27025 -0.26256 -0.25127 0.25103 D16 D66 D68 D64 D74 1 0.24735 -0.24626 -0.23323 -0.22194 0.18701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 142 141 140 139 138 RFO step: Lambda=-1.18740292D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.42290 0.13850 0.93236 0.06320 -0.55696 Iteration 1 RMS(Cart)= 0.00017355 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00001 0.00001 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24658 R3 2.55988 0.00000 0.00000 -0.00001 -0.00001 2.55987 R4 2.54143 0.00000 0.00000 0.00002 0.00002 2.54144 R5 2.65403 0.00000 0.00000 0.00003 0.00003 2.65406 R6 1.84108 0.00000 0.00000 -0.00001 -0.00001 1.84106 R7 2.55558 0.00000 0.00000 0.00001 0.00001 2.55558 R8 2.54015 0.00000 0.00000 -0.00001 -0.00001 2.54014 R9 2.73565 0.00000 0.00000 0.00001 0.00001 2.73566 R10 2.49454 0.00000 0.00000 -0.00001 -0.00001 2.49453 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56898 R12 2.49727 0.00000 0.00000 0.00001 0.00001 2.49728 R13 2.46221 0.00000 0.00000 -0.00001 -0.00001 2.46220 R14 2.60716 0.00000 0.00000 -0.00002 -0.00001 2.60714 R15 2.19181 0.00000 0.00000 -0.00001 -0.00001 2.19180 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00001 0.00001 2.04182 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R20 2.06040 0.00000 0.00000 -0.00001 -0.00001 2.06039 R21 2.95523 0.00000 0.00000 -0.00001 -0.00001 2.95522 R22 2.88413 0.00000 0.00000 -0.00002 -0.00001 2.88412 R23 2.90171 0.00000 0.00000 -0.00002 -0.00002 2.90169 R24 2.84683 0.00000 0.00000 0.00001 0.00001 2.84684 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00001 0.00001 2.06365 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 -0.00001 -0.00001 2.58134 R30 2.04048 0.00000 0.00000 -0.00001 -0.00001 2.04048 R31 2.78674 0.00000 0.00000 -0.00002 -0.00002 2.78672 R32 2.71259 0.00000 0.00000 0.00004 0.00004 2.71263 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 -0.00002 -0.00002 2.64533 R35 2.61841 0.00000 0.00000 0.00001 0.00001 2.61842 R36 2.04922 0.00000 0.00000 -0.00001 -0.00001 2.04921 R37 2.64502 0.00000 0.00000 0.00001 0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00002 0.00002 2.61941 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00001 0.00001 2.63595 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00001 0.00001 2.62747 R49 2.04688 0.00000 0.00000 -0.00001 -0.00001 2.04687 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00001 0.00001 1.56333 A2 1.86067 0.00000 0.00000 0.00005 0.00005 1.86073 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 -0.00001 -0.00001 2.25556 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00001 0.00000 1.78572 A8 1.95768 0.00000 0.00000 0.00001 0.00001 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12276 0.00000 0.00000 0.00001 0.00001 2.12278 A11 2.15145 0.00000 0.00000 -0.00001 -0.00001 2.15144 A12 1.92894 0.00000 0.00000 -0.00001 -0.00001 1.92893 A13 2.14437 0.00000 0.00000 0.00003 0.00003 2.14439 A14 2.20985 0.00000 0.00000 -0.00002 -0.00002 2.20984 A15 1.95449 0.00000 0.00000 0.00001 0.00001 1.95451 A16 1.90068 0.00000 0.00000 -0.00003 -0.00003 1.90065 A17 1.86025 0.00000 0.00000 -0.00001 -0.00001 1.86024 A18 1.93132 0.00000 0.00000 -0.00001 -0.00001 1.93131 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89710 0.00000 0.00000 0.00002 0.00002 1.89713 A21 1.91356 0.00000 0.00000 0.00001 0.00001 1.91356 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91502 0.00000 0.00000 -0.00003 -0.00003 1.91499 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00000 0.00003 0.00003 1.92756 A27 1.94411 0.00000 0.00000 -0.00001 -0.00001 1.94410 A28 1.92663 0.00000 0.00000 -0.00001 -0.00001 1.92662 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91484 0.00000 0.00000 0.00001 0.00001 1.91485 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00001 0.00001 1.88995 A33 1.92283 0.00000 0.00000 0.00003 0.00003 1.92286 A34 1.92533 0.00000 0.00000 -0.00001 -0.00001 1.92532 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 -0.00001 -0.00001 1.89665 A38 1.89084 0.00000 0.00000 -0.00001 -0.00001 1.89083 A39 1.98477 0.00000 0.00000 -0.00001 -0.00001 1.98476 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 0.00000 0.00000 0.00001 0.00001 2.15198 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92594 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00000 0.00001 0.00001 2.24728 A45 1.99295 0.00000 0.00000 0.00001 0.00001 1.99296 A46 2.08175 0.00000 0.00000 -0.00002 -0.00002 2.08173 A47 2.20844 0.00000 0.00000 0.00001 0.00001 2.20845 A48 2.11337 0.00000 0.00000 0.00001 0.00001 2.11338 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07938 A51 2.10631 0.00000 0.00000 0.00001 0.00001 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 -0.00001 -0.00001 2.07644 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00001 0.00001 2.09924 A56 2.09597 0.00000 0.00000 -0.00002 -0.00002 2.09596 A57 2.09185 0.00000 0.00000 -0.00001 -0.00001 2.09184 A58 2.09287 0.00000 0.00000 0.00002 0.00002 2.09289 A59 2.09846 0.00000 0.00000 -0.00001 -0.00001 2.09844 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 -0.00001 -0.00001 2.09569 A62 2.09958 0.00000 0.00000 0.00001 0.00001 2.09959 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 -0.00001 -0.00001 2.08525 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00001 0.00001 2.04378 A69 2.09304 0.00000 0.00000 -0.00001 -0.00001 2.09303 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 -0.00001 -0.00001 2.06891 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00001 0.00001 2.13824 A75 2.06202 0.00000 0.00000 -0.00001 -0.00001 2.06201 A76 2.10253 0.00000 0.00000 0.00001 0.00001 2.10254 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 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0.30964 0.00000 0.00000 -0.00018 -0.00019 0.30945 D68 -2.84753 0.00000 0.00000 -0.00014 -0.00015 -2.84767 D69 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01464 D70 3.13764 0.00000 0.00000 0.00007 0.00007 3.13772 D71 3.10443 0.00000 0.00000 -0.00003 -0.00003 3.10440 D72 -0.02645 0.00000 0.00000 0.00003 0.00003 -0.02642 D73 2.83198 0.00000 -0.00001 0.00008 0.00007 2.83204 D74 -0.30741 0.00000 -0.00001 0.00009 0.00008 -0.30733 D75 -0.32082 0.00000 -0.00001 0.00001 0.00000 -0.32081 D76 2.82299 0.00000 -0.00001 0.00003 0.00002 2.82301 D77 3.13257 0.00000 0.00000 -0.00002 -0.00002 3.13255 D78 -0.02757 0.00000 0.00000 0.00001 0.00000 -0.02757 D79 -0.01122 0.00000 0.00000 -0.00004 -0.00004 -0.01126 D80 3.11182 0.00000 0.00000 -0.00001 -0.00001 3.11181 D81 -3.13621 0.00000 0.00000 0.00000 0.00001 -3.13620 D82 -0.00112 0.00000 0.00000 0.00004 0.00004 -0.00108 D83 0.00755 0.00000 0.00000 0.00002 0.00002 0.00757 D84 -3.14054 0.00000 0.00000 0.00005 0.00005 -3.14049 D85 0.00728 0.00000 0.00000 0.00002 0.00002 0.00730 D86 3.13920 0.00000 0.00000 -0.00003 -0.00003 3.13918 D87 -3.11601 0.00000 0.00000 0.00000 0.00000 -3.11602 D88 0.01591 0.00000 0.00000 -0.00005 -0.00005 0.01586 D89 3.13799 0.00000 0.00000 0.00001 0.00001 3.13801 D90 0.00041 0.00000 0.00000 0.00001 0.00001 0.00043 D91 0.00605 0.00000 0.00000 0.00006 0.00006 0.00611 D92 -3.13153 0.00000 0.00000 0.00006 0.00006 -3.13147 D93 3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14155 D94 0.00315 0.00000 0.00000 -0.00002 -0.00003 0.00312 D95 -0.00403 0.00000 0.00000 -0.00003 -0.00003 -0.00406 D96 3.14073 0.00000 0.00000 -0.00002 -0.00002 3.14070 D97 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D98 -3.13508 0.00000 0.00000 -0.00002 -0.00002 -3.13510 D99 3.13841 0.00000 0.00000 0.00001 0.00001 3.13842 D100 0.00334 0.00000 0.00000 -0.00003 -0.00002 0.00332 D101 -3.10964 0.00000 0.00000 0.00007 0.00007 -3.10957 D102 0.02718 0.00000 0.00000 0.00003 0.00003 0.02721 D103 0.00175 0.00000 0.00000 -0.00001 -0.00001 0.00174 D104 3.13857 0.00000 0.00000 -0.00004 -0.00004 3.13852 D105 -0.02216 0.00000 0.00000 -0.00002 -0.00002 -0.02218 D106 3.10870 0.00000 0.00000 -0.00004 -0.00004 3.10865 D107 -3.13280 0.00000 0.00000 0.00006 0.00006 -3.13273 D108 -0.00193 0.00000 0.00000 0.00004 0.00004 -0.00190 D109 3.13918 0.00000 0.00000 -0.00005 -0.00005 3.13913 D110 -0.00043 0.00000 0.00000 -0.00002 -0.00002 -0.00044 D111 0.00240 0.00000 0.00000 -0.00002 -0.00002 0.00238 D112 -3.13721 0.00000 0.00000 0.00002 0.00002 -3.13719 D113 -3.14043 0.00000 0.00000 0.00005 0.00005 -3.14038 D114 0.00061 0.00000 0.00000 0.00003 0.00003 0.00064 D115 -0.00083 0.00000 0.00000 0.00002 0.00002 -0.00081 D116 3.14021 0.00000 0.00000 -0.00001 0.00000 3.14020 D117 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14035 0.00000 0.00000 0.00003 0.00003 -3.14032 D120 0.00012 0.00000 0.00000 0.00001 0.00001 0.00014 D121 3.13177 0.00000 0.00000 -0.00006 -0.00006 3.13170 D122 0.00072 0.00000 0.00000 -0.00004 -0.00004 0.00068 D123 -0.00873 0.00000 0.00000 -0.00004 -0.00004 -0.00877 D124 -3.13978 0.00000 0.00000 -0.00002 -0.00002 -3.13980 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000840 0.000006 NO RMS Displacement 0.000174 0.000004 NO Predicted change in Energy=-7.536808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992826 7.927890 6.677283 2 9 0 -2.007256 10.812112 2.835504 3 9 0 2.412122 9.469883 -0.000083 4 8 0 1.072975 8.393501 4.471077 5 7 0 1.117134 11.169618 5.084521 6 7 0 2.151440 10.906369 5.915051 7 7 0 2.699845 12.550515 4.462688 8 7 0 -0.511372 7.358170 6.486217 9 7 0 3.789763 4.281656 11.978527 10 6 0 3.071369 11.759011 5.503639 11 6 0 1.464260 12.145135 4.227371 12 6 0 -0.105051 10.396141 5.145159 13 6 0 -0.064551 9.169009 4.193310 14 6 0 -1.365199 8.319348 4.372095 15 6 0 -1.373639 7.104094 3.433550 16 6 0 -1.499338 7.859301 5.800329 17 6 0 -2.209173 7.235968 8.040631 18 6 0 -0.890898 7.007270 7.765371 19 6 0 2.997859 4.744067 11.268372 20 6 0 0.109725 6.429100 8.681403 21 6 0 -0.108258 6.398656 10.064241 22 6 0 0.832947 5.843720 10.916347 23 6 0 2.017550 5.316127 10.389567 24 6 0 2.251236 5.348855 9.010468 25 6 0 1.300554 5.902604 8.167302 26 6 0 0.062348 9.652357 2.751233 27 6 0 1.187959 9.325608 1.997070 28 6 0 1.313249 9.799897 0.701526 29 6 0 0.352853 10.600369 0.105737 30 6 0 -0.775776 10.932506 0.846746 31 6 0 -0.899447 10.457632 2.141159 32 1 0 4.042355 11.816256 5.974928 33 1 0 0.795008 12.524600 3.468720 34 1 0 0.904932 7.946809 5.320423 35 1 0 -2.219858 8.956853 4.135736 36 1 0 -2.757654 7.022464 8.945892 37 1 0 -1.011354 6.825901 10.485898 38 1 0 0.658463 5.825641 11.985920 39 1 0 3.169905 4.940276 8.605341 40 1 0 1.475325 5.924281 7.098141 41 1 0 1.961353 8.705724 2.430132 42 1 0 0.485378 10.953970 -0.909466 43 1 0 -1.559167 11.555691 0.432423 44 1 0 -0.946301 11.045208 4.900364 45 1 0 -0.210630 10.061469 6.177450 46 1 0 -0.494413 6.482260 3.614723 47 1 0 -2.270203 6.502668 3.599960 48 1 0 -1.364906 7.426445 2.389961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904013 0.000000 3 F 8.728025 5.419689 0.000000 4 O 4.649181 4.244126 4.789904 0.000000 5 N 5.471514 3.866226 5.515368 2.843429 0.000000 6 N 5.992980 5.175639 6.092639 3.092354 1.352357 7 N 7.660261 5.275090 5.430414 4.464028 2.190554 8 N 2.553175 5.243576 7.421471 2.764572 4.375376 9 N 9.348890 12.643068 13.126412 8.980536 10.105162 10 C 7.268383 5.814464 5.997138 4.048015 2.083766 11 C 6.607029 3.970600 5.091835 3.779848 1.344186 12 C 4.096207 3.020914 5.802382 2.419236 1.447647 13 C 4.035504 2.884012 4.879444 1.404469 2.488588 14 C 2.848912 2.997869 5.891335 2.441309 3.846240 15 C 3.717823 3.809006 5.631943 2.953803 5.045606 16 C 1.733280 4.215123 7.179016 2.944330 4.279779 17 C 1.718018 6.318459 9.539383 4.985389 5.939403 18 C 2.539602 6.326663 8.790715 4.078089 5.342685 19 C 8.191651 11.531939 12.233336 7.951526 9.113992 20 C 3.986062 7.607032 9.482383 4.744847 6.035308 21 C 4.704335 8.679828 10.820136 6.054601 7.004375 22 C 6.078648 9.902105 11.610826 6.935452 7.902920 23 C 6.760638 10.171960 11.196169 6.737283 7.950950 24 C 6.292485 9.279661 9.909530 5.591443 7.111999 25 C 4.975445 7.966991 8.981494 4.463008 6.105622 26 C 5.265144 2.373898 3.622771 2.358803 2.976388 27 C 6.429383 3.622440 2.346915 2.646271 3.596907 28 C 7.599761 4.074825 1.344874 4.030533 4.596220 29 C 7.843528 3.614772 2.351550 4.944192 5.069168 30 C 6.923741 2.342263 3.608196 4.795852 4.647372 31 C 5.599844 1.354626 4.065347 3.685051 3.638255 32 H 8.068858 6.889273 6.622981 4.774310 3.125361 33 H 6.765523 3.344587 4.896830 4.260043 2.133203 34 H 4.127220 4.781801 5.735779 0.974249 3.238391 35 H 2.848808 2.275475 6.230845 3.357465 4.114856 36 H 2.453913 7.229203 10.618235 6.047928 6.864623 37 H 4.432399 8.683906 11.343131 6.555904 7.250739 38 H 6.777388 10.756443 12.649905 7.952270 8.740583 39 H 7.114948 9.724837 9.754224 5.780485 7.444107 40 H 4.914870 7.361341 7.989597 3.627727 5.629967 41 H 6.571698 4.511214 2.587098 2.247700 3.718771 42 H 8.877714 4.500905 2.596504 5.987613 6.031044 43 H 7.363056 2.555091 4.506528 5.765271 5.380860 44 H 4.130784 2.333154 6.146140 3.360553 2.075368 45 H 3.541555 3.867807 6.737263 2.709514 2.045836 46 H 4.208466 4.652257 5.517306 2.615892 5.169982 47 H 3.467471 4.384613 6.609754 3.938392 5.954695 48 H 4.613318 3.474746 4.914661 3.348060 5.237607 6 7 8 9 10 6 N 0.000000 7 N 2.261266 0.000000 8 N 4.472864 6.431721 0.000000 9 N 9.128892 11.227190 7.624315 0.000000 10 C 1.320049 1.359444 5.759244 9.917213 0.000000 11 C 2.203411 1.321506 5.649826 11.283736 2.088241 12 C 2.438200 3.602019 3.345564 9.962501 3.474992 13 C 3.300518 4.375960 2.955708 9.967526 4.273063 14 C 4.630349 5.868182 2.474347 10.036653 5.726675 15 C 5.748157 6.878655 3.182268 10.375139 6.761036 16 C 4.756676 6.436607 1.302940 8.885059 6.015574 17 C 6.083163 8.071217 2.305139 7.760298 7.401241 18 C 5.280386 7.384356 1.379640 6.862088 6.587415 19 C 8.206609 10.360829 6.482071 1.159852 9.080033 20 C 5.645107 7.872611 2.463285 5.387507 6.875862 21 C 6.530044 8.781127 3.726315 4.831227 7.722857 22 C 7.237527 9.492951 4.871017 3.508708 8.324578 23 C 7.161705 9.377088 5.079520 2.595316 8.154360 24 C 6.362195 8.529212 4.247493 3.509324 7.352589 25 C 5.552864 7.738017 2.868414 4.832088 6.672960 26 C 3.993319 4.276072 4.420696 11.308449 4.589983 27 C 4.333321 4.331870 5.187579 11.482174 4.665266 28 C 5.395153 4.861572 6.538648 12.796674 5.476258 29 C 6.089062 5.319254 7.208971 13.881702 6.153871 30 C 5.852946 5.270003 6.682022 13.747527 6.096744 31 C 4.873554 4.767028 5.351335 12.526180 5.363510 32 H 2.099295 2.151357 6.393151 9.637282 1.080835 33 H 3.231581 2.148732 6.124044 12.220127 3.147831 34 H 3.265939 5.015130 1.926522 8.129327 4.388611 35 H 5.106351 6.101212 3.316545 10.930800 6.141688 36 H 6.954849 8.968989 3.347907 7.718651 8.262052 37 H 6.895370 9.100729 4.065802 5.634878 8.113391 38 H 8.055944 10.295154 5.827855 3.491273 9.113011 39 H 6.623382 8.677457 4.887606 3.492334 7.491689 40 H 5.165078 7.235471 2.525362 5.645619 6.255707 41 H 4.125970 4.411244 4.937823 10.681167 4.472264 42 H 7.025101 6.026015 8.283683 14.884190 6.961562 43 H 6.652024 5.947428 7.440798 14.657257 6.870257 44 H 3.262646 3.968865 4.037120 10.875492 4.124940 45 H 2.522317 4.196025 2.737445 9.113829 3.755954 46 H 5.644890 6.909852 3.002163 9.651428 6.642809 47 H 6.656061 7.875413 3.486524 10.576222 7.732110 48 H 6.074605 6.861086 4.184794 11.331413 6.938780 11 12 13 14 15 11 C 0.000000 12 C 2.522707 0.000000 13 C 3.346004 1.553547 0.000000 14 C 4.760612 2.549249 1.563833 0.000000 15 C 5.839170 3.921287 2.560238 1.535506 0.000000 16 C 5.442929 2.967969 2.521203 1.506482 2.487525 17 C 7.220455 4.774702 4.810191 3.917163 4.684091 18 C 6.667973 4.355170 4.256241 3.668900 4.359711 19 C 10.329735 8.892003 8.889037 8.909408 9.277077 20 C 7.371988 5.318699 5.261221 4.931386 5.495083 21 C 8.340496 6.338553 6.491886 6.137546 6.787112 22 C 9.211339 7.410194 7.553957 7.334017 7.902519 23 C 9.214886 7.603669 7.587716 7.528100 7.942491 24 C 8.347860 6.779955 6.569738 6.589153 6.879142 25 C 7.383701 5.594725 5.322173 5.229769 5.568060 26 C 3.218428 2.512394 1.526210 2.538109 3.003541 27 C 3.605595 3.567686 2.533135 3.629314 3.682442 28 C 4.237278 4.702442 3.806430 4.779036 4.685155 29 C 4.539757 5.064303 4.351008 5.133865 5.126310 30 C 4.232830 4.383368 3.849059 4.427652 4.658941 31 C 3.575899 3.107871 2.562991 3.125101 3.625100 32 H 3.131883 4.461639 5.200841 6.636195 7.615514 33 H 1.080483 2.854977 3.538907 4.813182 5.838334 34 H 4.374191 2.655185 1.924592 2.488294 3.076092 35 H 4.873014 2.750071 2.166489 1.092117 2.154499 36 H 8.144369 5.732675 5.869199 4.953833 5.684019 37 H 8.578582 6.487795 6.781096 6.303505 7.067125 38 H 10.038944 8.262471 8.510325 8.263420 8.882956 39 H 8.601501 7.243248 6.914470 7.064393 7.216184 40 H 6.851311 5.129255 4.619256 4.608281 4.789340 41 H 3.912380 3.807744 2.725384 3.871234 3.833306 42 H 5.363224 6.108868 5.433859 6.185527 6.094200 43 H 4.887759 5.066448 4.698340 5.102211 5.371955 44 H 2.733781 1.090373 2.190326 2.807998 4.226883 45 H 3.309037 1.090310 2.180512 2.761760 4.198528 46 H 6.023279 4.220463 2.781756 2.169510 1.092034 47 H 6.795387 4.715363 3.510889 2.171532 1.092352 48 H 5.800542 4.242340 2.824805 2.173967 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431329 0.000000 18 C 2.226554 1.365987 0.000000 19 C 7.734918 6.613703 5.702240 0.000000 20 C 3.596546 2.537501 1.474667 4.227655 0.000000 21 C 4.716940 3.034787 2.503545 3.719619 1.400244 22 C 5.972918 4.411642 3.775465 2.453570 2.420887 23 C 6.316434 5.202737 4.266783 1.435464 2.792191 24 C 5.538424 4.939335 3.764787 2.453843 2.421009 25 C 4.155794 3.756606 2.486825 3.720173 1.399847 26 C 3.866640 6.243115 5.748630 10.259152 6.749707 27 C 4.882254 7.240976 6.555122 10.498728 7.364282 28 C 6.137944 8.534849 7.909168 11.834592 8.745809 29 C 6.585776 8.991425 8.551449 12.880092 9.539426 30 C 5.874191 8.214073 7.955382 12.694384 9.080012 31 C 4.527772 6.848231 6.598244 11.451630 7.747405 32 H 6.811633 8.020460 7.118217 8.895357 7.198058 33 H 5.697845 7.609014 7.193359 11.234937 8.049645 34 H 2.453260 4.195531 3.175769 7.072199 3.772530 35 H 2.120056 4.267290 4.329117 9.790129 5.699086 36 H 3.489731 1.079774 2.208764 6.611425 2.940050 37 H 4.822924 2.753589 2.729226 4.584767 2.161127 38 H 6.859549 5.077171 4.648635 2.675341 3.403691 39 H 6.179856 5.875676 4.633372 2.675787 3.403980 40 H 3.778524 4.022976 2.686462 4.593674 2.150913 41 H 4.904187 7.143611 6.283698 9.740819 6.905790 42 H 7.650975 10.059243 9.629297 13.898748 10.611330 43 H 6.517768 8.773104 8.654874 13.586114 9.854583 44 H 3.356455 5.095726 4.951391 9.788375 6.059694 45 H 2.579251 3.930531 3.508901 8.030358 4.423405 46 H 2.771821 4.805949 4.202466 8.590438 5.102848 47 H 2.697463 4.501224 4.416758 9.468353 5.611642 48 H 3.440356 5.716568 5.412525 10.249637 6.538462 21 22 23 24 25 21 C 0.000000 22 C 1.385607 0.000000 23 C 2.407647 1.399691 0.000000 24 C 2.789217 2.426687 1.399141 0.000000 25 C 2.414372 2.789152 2.407592 1.386133 0.000000 26 C 8.005983 9.042601 8.998325 7.905023 6.702806 27 C 8.679082 9.581391 9.337995 8.132211 7.057010 28 C 10.062283 10.964697 10.698522 9.472598 8.421809 29 C 10.818448 11.820554 11.681250 10.510780 9.378485 30 C 10.293861 11.396516 11.419799 10.343419 9.121491 31 C 8.937364 10.064456 10.147914 9.122160 7.867826 32 H 7.956158 8.389821 8.114219 7.365452 6.877155 33 H 9.046765 10.005135 10.067512 9.182749 8.135298 34 H 5.091869 5.978505 5.818473 4.709388 3.527040 35 H 6.793408 8.061507 8.385756 7.534676 6.162407 36 H 2.942641 4.261988 5.272414 5.281488 4.281278 37 H 1.084397 2.133404 3.385699 3.873378 3.401953 38 H 2.146872 1.083863 2.157560 3.408455 3.872989 39 H 3.873191 3.408567 2.157000 1.083982 2.147655 40 H 3.395661 3.872704 3.390773 2.142463 1.083568 41 H 8.239264 9.026639 8.651308 7.392795 6.419444 42 H 11.896449 12.887408 12.720101 11.529989 10.419622 43 H 11.021436 12.176267 12.282906 11.252859 9.998187 44 H 6.997026 8.149432 8.469836 7.717877 6.493659 45 H 5.341705 6.429276 6.724952 6.024575 4.851736 46 H 6.461609 7.448713 7.319040 6.159324 4.927869 47 H 6.817019 7.974539 8.117356 7.144809 5.828465 48 H 7.844112 8.946219 8.938017 7.824576 6.542511 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405789 1.385310 0.000000 29 C 2.825202 2.428902 1.384948 0.000000 30 C 2.443011 2.785969 2.380739 1.390400 0.000000 31 C 1.394885 2.378971 2.720511 2.394070 1.384307 32 H 5.560137 5.493110 6.270764 7.038339 7.091801 33 H 3.049813 3.543122 3.917900 3.899721 3.446284 34 H 3.196808 3.609136 4.993482 5.877000 5.634975 35 H 2.758449 4.040184 4.998737 5.055777 4.099516 36 H 7.296750 8.316157 9.604997 10.031202 9.209367 37 H 8.304622 9.118427 10.487248 11.129035 10.480122 38 H 10.013919 10.597512 11.981695 12.807427 12.337679 39 H 8.132109 8.174868 9.462207 10.593191 10.567450 40 H 5.898362 6.137795 7.480866 8.486428 8.320439 41 H 2.146029 1.081635 2.146004 3.402906 3.867498 42 H 3.908179 3.404870 2.147685 1.083158 2.162232 43 H 3.410113 3.868863 3.377278 2.162217 1.083386 44 H 2.752484 3.992644 4.928144 4.987397 4.058768 45 H 3.461337 4.469129 5.690023 6.121571 5.430884 46 H 3.332434 3.678560 4.770857 5.476282 5.248386 47 H 4.010196 4.743114 5.666901 5.990089 5.425584 48 H 2.668756 3.205980 3.956843 4.271085 3.875700 31 32 33 34 35 31 C 0.000000 32 H 6.400394 0.000000 33 H 2.984284 4.162702 0.000000 34 H 4.434832 5.024383 4.939338 0.000000 35 H 2.823856 7.125597 4.718384 3.491129 0.000000 36 H 7.845872 8.834432 8.537817 5.235740 5.212359 37 H 9.101465 8.413826 9.218400 5.622341 6.806320 38 H 10.990985 9.136204 10.836854 6.999211 8.928304 39 H 9.422657 7.413457 9.462926 4.996001 8.072161 40 H 7.124779 6.524310 7.563051 2.752499 5.623763 41 H 3.367025 5.154760 4.125874 3.169505 4.522685 42 H 3.386798 7.796826 4.661680 6.930408 6.063071 43 H 2.135590 7.884434 3.962325 6.556551 4.572199 44 H 2.821463 5.160997 2.696361 3.633674 2.562778 45 H 4.113764 4.605233 3.796780 2.539834 3.070142 46 H 4.258993 7.389476 6.180113 2.648110 3.061409 47 H 4.432698 8.586214 6.758432 3.889347 2.512491 48 H 3.076792 7.833320 5.640934 3.743068 2.474029 36 37 38 39 40 36 H 0.000000 37 H 2.336625 0.000000 38 H 4.726945 2.457412 0.000000 39 H 6.291854 4.957318 4.303432 0.000000 40 H 4.747452 4.298068 4.956549 2.472148 0.000000 41 H 8.219338 8.790113 10.065063 7.332966 5.455544 42 H 11.095137 12.212104 13.878786 11.571635 9.507867 43 H 9.719345 11.124000 13.085666 11.529285 9.238654 44 H 5.985797 7.000355 8.945627 8.242583 6.076050 45 H 4.836027 5.447273 7.241263 6.599187 4.561407 46 H 5.816824 6.899157 8.475684 6.380533 4.040472 47 H 5.393217 7.007519 8.908410 7.555771 5.157595 48 H 6.714401 8.125876 9.936752 8.085573 5.700033 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475453 5.984325 4.538579 0.000000 45 H 4.538496 7.176723 6.087412 1.771977 0.000000 46 H 3.518215 6.436184 6.082799 4.762097 4.411218 47 H 4.912028 6.909575 6.005989 4.906978 4.852871 48 H 3.564010 5.172349 4.573879 4.424116 4.756131 46 47 48 46 H 0.000000 47 H 1.775969 0.000000 48 H 1.774623 1.771165 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319195 0.0729733 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4841510409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4416949454 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000065 0.000073 -0.000088 Rot= 1.000000 -0.000003 0.000000 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3671 3670. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.85D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002954 0.000005553 0.000000258 2 9 -0.000002993 0.000001384 0.000000213 3 9 -0.000007383 -0.000000529 0.000001665 4 8 -0.000004569 0.000008486 -0.000011296 5 7 -0.000000569 -0.000007037 -0.000001236 6 7 -0.000003090 0.000000931 0.000002017 7 7 -0.000003871 0.000001031 0.000003004 8 7 0.000005436 0.000004715 -0.000003628 9 7 0.000003433 -0.000007689 0.000001820 10 6 0.000002832 -0.000000794 -0.000009867 11 6 0.000012321 0.000004129 -0.000000655 12 6 0.000007742 0.000009117 -0.000000630 13 6 0.000007351 -0.000006995 0.000010341 14 6 0.000000846 -0.000002231 0.000002362 15 6 -0.000004069 -0.000005777 -0.000000947 16 6 -0.000007277 0.000001055 0.000000410 17 6 -0.000003105 0.000001638 -0.000004051 18 6 0.000000644 -0.000003658 -0.000000679 19 6 -0.000012200 0.000010588 -0.000016179 20 6 0.000002214 0.000001137 0.000008235 21 6 0.000003184 -0.000005814 0.000005939 22 6 0.000004146 0.000001522 -0.000004069 23 6 0.000000948 -0.000004931 0.000003937 24 6 -0.000003878 -0.000002065 -0.000001907 25 6 0.000013034 -0.000005476 0.000002691 26 6 0.000001357 0.000004595 0.000000491 27 6 -0.000001686 0.000000610 -0.000000368 28 6 0.000007096 -0.000000806 -0.000004415 29 6 -0.000005889 0.000000865 0.000006109 30 6 0.000000190 0.000002341 -0.000001445 31 6 0.000007135 -0.000002299 0.000000876 32 1 0.000001731 -0.000003578 -0.000000638 33 1 0.000003270 -0.000004716 0.000002479 34 1 -0.000007409 -0.000000512 0.000002159 35 1 0.000001368 0.000001461 0.000001883 36 1 -0.000000840 0.000001279 0.000003263 37 1 -0.000000939 0.000001553 0.000000921 38 1 -0.000002064 -0.000002225 -0.000001373 39 1 -0.000001651 -0.000002166 -0.000003040 40 1 -0.000000416 -0.000002934 -0.000000589 41 1 -0.000002049 -0.000000402 -0.000001341 42 1 -0.000000312 0.000000622 -0.000001451 43 1 0.000000025 0.000002719 0.000000434 44 1 0.000000884 -0.000001332 0.000003657 45 1 -0.000001407 -0.000000996 0.000004279 46 1 -0.000003640 0.000003638 0.000001089 47 1 -0.000000869 0.000001722 0.000000238 48 1 -0.000002056 0.000002270 -0.000000966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016179 RMS 0.000004438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000015859 RMS 0.000002729 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 DE= 5.23D-09 DEPred=-7.54D-11 R=-6.94D+01 Trust test=-6.94D+01 RLast= 7.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00000 0.00042 0.00173 0.00444 0.00544 Eigenvalues --- 0.00705 0.00852 0.00931 0.01162 0.01408 Eigenvalues --- 0.01467 0.01798 0.01831 0.01881 0.01938 Eigenvalues --- 0.02046 0.02072 0.02098 0.02125 0.02142 Eigenvalues --- 0.02185 0.02198 0.02214 0.02273 0.02300 Eigenvalues --- 0.02316 0.02375 0.02423 0.02592 0.02755 Eigenvalues --- 0.02822 0.03356 0.03492 0.04296 0.04507 Eigenvalues --- 0.04669 0.04829 0.05137 0.05271 0.05388 Eigenvalues --- 0.05509 0.05648 0.05894 0.06417 0.06972 Eigenvalues --- 0.07367 0.08230 0.08437 0.09046 0.10413 Eigenvalues --- 0.11854 0.12942 0.13840 0.14275 0.14489 Eigenvalues --- 0.14868 0.15035 0.15321 0.15444 0.15524 Eigenvalues --- 0.15787 0.15974 0.15990 0.16014 0.17513 Eigenvalues --- 0.17600 0.17829 0.18628 0.19731 0.20634 Eigenvalues --- 0.21498 0.21734 0.22102 0.22296 0.22546 Eigenvalues --- 0.22690 0.22902 0.23698 0.23746 0.24124 Eigenvalues --- 0.24588 0.25094 0.26313 0.27082 0.27391 Eigenvalues --- 0.28450 0.28882 0.29420 0.30584 0.30773 Eigenvalues --- 0.31573 0.32644 0.33936 0.33956 0.34382 Eigenvalues --- 0.34481 0.34620 0.34812 0.35067 0.35153 Eigenvalues --- 0.35274 0.35363 0.35512 0.35548 0.35601 Eigenvalues --- 0.35693 0.35923 0.36295 0.36853 0.37012 Eigenvalues --- 0.38044 0.38813 0.39038 0.40708 0.41132 Eigenvalues --- 0.41785 0.42915 0.44208 0.44874 0.45506 Eigenvalues --- 0.45789 0.46267 0.46527 0.47439 0.47930 Eigenvalues --- 0.48137 0.49345 0.49922 0.50886 0.51082 Eigenvalues --- 0.52106 0.52846 0.54321 0.55883 0.60322 Eigenvalues --- 0.63809 0.67424 1.26898 Eigenvalue 1 is 1.88D-06 Eigenvector: D18 D19 D76 D75 D74 1 0.29177 0.28582 -0.26691 -0.26399 -0.25186 D73 D17 D15 D16 D14 1 -0.24894 0.24769 0.24089 0.23493 0.19680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 143 142 141 140 139 RFO step: Lambda=-3.40190406D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00993 0.65159 0.27851 0.00708 0.05290 Iteration 1 RMS(Cart)= 0.00015192 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 -0.00001 3.27542 R2 3.24658 0.00000 0.00000 0.00000 0.00000 3.24658 R3 2.55987 0.00000 0.00001 0.00000 0.00001 2.55988 R4 2.54144 -0.00001 -0.00002 0.00000 -0.00002 2.54143 R5 2.65406 -0.00002 -0.00003 0.00000 -0.00003 2.65403 R6 1.84106 0.00000 0.00001 0.00000 0.00001 1.84108 R7 2.55558 0.00000 -0.00001 0.00000 -0.00001 2.55558 R8 2.54014 0.00000 0.00001 -0.00001 0.00000 2.54015 R9 2.73566 0.00000 -0.00001 0.00000 -0.00001 2.73565 R10 2.49453 0.00000 0.00001 0.00000 0.00001 2.49454 R11 2.56898 0.00000 -0.00001 0.00000 0.00000 2.56897 R12 2.49728 -0.00001 -0.00001 0.00000 -0.00002 2.49727 R13 2.46220 0.00000 0.00001 0.00000 0.00001 2.46221 R14 2.60714 0.00000 0.00002 0.00000 0.00001 2.60715 R15 2.19180 0.00001 0.00001 0.00000 0.00001 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04182 0.00000 -0.00001 0.00000 -0.00001 2.04180 R18 2.93578 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00001 0.00000 0.00001 2.06040 R21 2.95522 0.00000 0.00001 0.00001 0.00002 2.95524 R22 2.88412 0.00000 0.00002 0.00000 0.00002 2.88413 R23 2.90169 0.00000 0.00002 0.00000 0.00002 2.90170 R24 2.84684 0.00000 -0.00001 0.00000 -0.00001 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06365 0.00000 -0.00001 0.00000 -0.00001 2.06364 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00001 2.06411 R29 2.58134 0.00001 0.00001 0.00000 0.00001 2.58135 R30 2.04048 0.00000 0.00001 0.00000 0.00001 2.04048 R31 2.78672 0.00001 0.00002 0.00000 0.00002 2.78674 R32 2.71263 -0.00002 -0.00004 0.00000 -0.00005 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64533 0.00001 0.00002 0.00000 0.00002 2.64535 R35 2.61842 -0.00001 -0.00001 0.00000 -0.00001 2.61841 R36 2.04921 0.00000 0.00001 0.00000 0.00001 2.04922 R37 2.64503 0.00000 -0.00001 0.00000 -0.00001 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61941 -0.00001 -0.00002 0.00000 -0.00003 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00001 2.63380 R44 2.63595 0.00000 -0.00001 0.00000 -0.00001 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00001 2.61718 R48 2.62747 0.00000 -0.00001 0.00000 -0.00001 2.62746 R49 2.04687 0.00000 0.00001 0.00000 0.00001 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 -0.00001 0.00000 -0.00001 1.56332 A2 1.86073 -0.00001 -0.00006 0.00000 -0.00006 1.86067 A3 1.91280 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11294 0.00000 0.00000 0.00001 0.00001 2.11295 A5 2.25556 0.00000 0.00001 -0.00001 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 -0.00001 0.00000 -0.00001 1.95768 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12278 0.00000 -0.00002 0.00000 -0.00001 2.12277 A11 2.15144 0.00000 0.00001 0.00000 0.00001 2.15145 A12 1.92893 0.00000 0.00001 0.00000 0.00001 1.92894 A13 2.14439 0.00000 -0.00003 0.00000 -0.00003 2.14437 A14 2.20984 0.00000 0.00002 0.00000 0.00002 2.20985 A15 1.95451 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90065 0.00000 0.00003 0.00000 0.00002 1.90068 A17 1.86024 0.00000 0.00001 0.00001 0.00002 1.86025 A18 1.93131 0.00000 0.00001 -0.00001 0.00000 1.93131 A19 1.91788 0.00000 0.00000 0.00001 0.00000 1.91788 A20 1.89713 0.00000 -0.00003 0.00000 -0.00003 1.89710 A21 1.91356 0.00000 -0.00001 0.00001 0.00000 1.91356 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91499 0.00000 0.00003 0.00000 0.00003 1.91502 A25 1.90809 0.00000 0.00000 -0.00001 -0.00001 1.90807 A26 1.92756 0.00000 -0.00003 0.00000 -0.00002 1.92754 A27 1.94410 0.00000 0.00001 0.00000 0.00001 1.94411 A28 1.92662 0.00000 0.00001 0.00000 0.00001 1.92663 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91485 0.00000 -0.00001 0.00001 0.00000 1.91485 A31 1.90223 0.00000 0.00000 -0.00001 -0.00001 1.90223 A32 1.88995 0.00000 -0.00001 0.00000 -0.00001 1.88994 A33 1.92286 0.00000 -0.00003 0.00001 -0.00002 1.92284 A34 1.92532 0.00000 0.00001 0.00000 0.00001 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89665 0.00000 0.00001 0.00000 0.00001 1.89666 A38 1.89083 0.00000 0.00001 0.00000 0.00000 1.89083 A39 1.98476 0.00000 0.00001 0.00000 0.00001 1.98477 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0.00007 -0.02885 D49 -3.13852 0.00000 0.00000 -0.00001 -0.00001 -3.13852 D50 2.04334 0.00000 0.00007 -0.00001 0.00006 2.04340 D51 -1.06626 0.00000 -0.00001 -0.00001 -0.00002 -1.06627 D52 -2.13117 0.00000 0.00010 -0.00002 0.00008 -2.13109 D53 1.04242 0.00000 0.00002 -0.00001 0.00000 1.04243 D54 1.00705 0.00000 -0.00004 0.00004 0.00000 1.00705 D55 3.10353 0.00000 -0.00005 0.00004 0.00000 3.10353 D56 -1.08914 0.00000 -0.00003 0.00004 0.00000 -1.08913 D57 -1.13152 0.00000 -0.00006 0.00004 -0.00002 -1.13155 D58 0.96496 0.00000 -0.00007 0.00004 -0.00003 0.96494 D59 3.05548 0.00000 -0.00005 0.00004 -0.00002 3.05546 D60 3.08502 0.00000 -0.00005 0.00004 -0.00001 3.08501 D61 -1.10168 0.00000 -0.00006 0.00004 -0.00001 -1.10169 D62 0.98883 0.00000 -0.00004 0.00004 0.00000 0.98883 D63 2.36949 0.00000 0.00017 -0.00001 0.00016 2.36965 D64 -0.78763 0.00000 0.00013 0.00000 0.00013 -0.78751 D65 -1.76478 0.00000 0.00018 0.00000 0.00018 -1.76460 D66 1.36128 0.00000 0.00014 0.00000 0.00015 1.36142 D67 0.30945 0.00000 0.00018 -0.00001 0.00017 0.30962 D68 -2.84767 0.00000 0.00014 0.00000 0.00013 -2.84754 D69 -0.01464 0.00000 -0.00001 -0.00001 -0.00002 -0.01467 D70 3.13772 0.00000 -0.00007 0.00000 -0.00007 3.13765 D71 3.10440 0.00000 0.00003 -0.00002 0.00002 3.10442 D72 -0.02642 0.00000 -0.00003 0.00000 -0.00003 -0.02645 D73 2.83204 0.00000 -0.00007 -0.00010 -0.00017 2.83187 D74 -0.30733 0.00000 -0.00008 -0.00011 -0.00019 -0.30752 D75 -0.32081 0.00000 0.00000 -0.00012 -0.00012 -0.32093 D76 2.82301 0.00000 -0.00002 -0.00012 -0.00014 2.82286 D77 3.13255 0.00000 0.00002 -0.00001 0.00002 3.13256 D78 -0.02757 0.00000 0.00000 -0.00001 -0.00001 -0.02758 D79 -0.01126 0.00000 0.00004 0.00000 0.00004 -0.01122 D80 3.11181 0.00000 0.00001 0.00000 0.00001 3.11183 D81 -3.13620 0.00000 -0.00001 0.00001 0.00001 -3.13620 D82 -0.00108 0.00000 -0.00004 0.00000 -0.00004 -0.00112 D83 0.00757 0.00000 -0.00002 0.00000 -0.00002 0.00755 D84 -3.14049 0.00000 -0.00005 -0.00001 -0.00006 -3.14055 D85 0.00730 0.00000 -0.00002 -0.00001 -0.00003 0.00727 D86 3.13918 0.00000 0.00003 0.00000 0.00003 3.13920 D87 -3.11602 0.00000 0.00000 0.00000 0.00000 -3.11602 D88 0.01586 0.00000 0.00005 0.00000 0.00005 0.01591 D89 3.13801 0.00000 -0.00001 0.00001 -0.00001 3.13800 D90 0.00043 0.00000 -0.00001 0.00000 -0.00001 0.00041 D91 0.00611 0.00000 -0.00006 0.00000 -0.00006 0.00605 D92 -3.13147 0.00000 -0.00006 0.00000 -0.00006 -3.13153 D93 3.14155 0.00000 0.00003 0.00000 0.00003 3.14158 D94 0.00312 0.00000 0.00003 0.00001 0.00003 0.00315 D95 -0.00406 0.00000 0.00003 0.00000 0.00003 -0.00402 D96 3.14070 0.00000 0.00002 0.00001 0.00003 3.14073 D97 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 D98 -3.13510 0.00000 0.00002 0.00001 0.00002 -3.13508 D99 3.13842 0.00000 -0.00001 -0.00001 -0.00002 3.13840 D100 0.00332 0.00000 0.00003 0.00000 0.00003 0.00334 D101 -3.10957 0.00000 -0.00007 0.00000 -0.00006 -3.10963 D102 0.02721 0.00000 -0.00003 0.00000 -0.00003 0.02719 D103 0.00174 0.00000 0.00001 0.00000 0.00001 0.00175 D104 3.13852 0.00000 0.00004 0.00000 0.00005 3.13857 D105 -0.02218 0.00000 0.00001 0.00000 0.00002 -0.02216 D106 3.10865 0.00000 0.00004 0.00000 0.00004 3.10869 D107 -3.13273 0.00000 -0.00006 0.00001 -0.00006 -3.13279 D108 -0.00190 0.00000 -0.00004 0.00000 -0.00004 -0.00194 D109 3.13913 0.00000 0.00005 -0.00001 0.00004 3.13917 D110 -0.00044 0.00000 0.00002 0.00000 0.00002 -0.00043 D111 0.00238 0.00000 0.00002 -0.00001 0.00001 0.00239 D112 -3.13719 0.00000 -0.00002 0.00000 -0.00002 -3.13721 D113 -3.14038 0.00000 -0.00005 0.00001 -0.00004 -3.14042 D114 0.00064 0.00000 -0.00003 0.00001 -0.00002 0.00062 D115 -0.00081 0.00000 -0.00002 0.00000 -0.00002 -0.00083 D116 3.14020 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00068 D118 3.14115 0.00000 0.00001 0.00000 0.00001 3.14116 D119 -3.14032 0.00000 -0.00003 0.00000 -0.00003 -3.14035 D120 0.00014 0.00000 -0.00001 0.00000 -0.00001 0.00012 D121 3.13170 0.00000 0.00007 -0.00001 0.00006 3.13176 D122 0.00068 0.00000 0.00004 0.00000 0.00004 0.00072 D123 -0.00877 0.00000 0.00004 -0.00001 0.00004 -0.00874 D124 -3.13980 0.00000 0.00002 0.00000 0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000861 0.000006 NO RMS Displacement 0.000152 0.000004 NO Predicted change in Energy=-5.239716D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992893 7.927626 6.677174 2 9 0 -2.007167 10.812255 2.835662 3 9 0 2.411931 9.469730 -0.000208 4 8 0 1.072998 8.393447 4.471050 5 7 0 1.117264 11.169597 5.084482 6 7 0 2.151624 10.906444 5.914971 7 7 0 2.699843 12.550605 4.462551 8 7 0 -0.511357 7.358169 6.486207 9 7 0 3.789746 4.281932 11.978684 10 6 0 3.071486 11.759122 5.503474 11 6 0 1.464284 12.145128 4.227304 12 6 0 -0.104903 10.396108 5.145254 13 6 0 -0.064493 9.169002 4.193356 14 6 0 -1.365179 8.319370 4.372104 15 6 0 -1.373684 7.104165 3.433481 16 6 0 -1.499348 7.859248 5.800306 17 6 0 -2.209252 7.235643 8.040497 18 6 0 -0.890927 7.007114 7.765313 19 6 0 2.997840 4.744290 11.268491 20 6 0 0.109708 6.429024 8.681402 21 6 0 -0.108322 6.398638 10.064234 22 6 0 0.832891 5.843803 10.916389 23 6 0 2.017520 5.316231 10.389661 24 6 0 2.251239 5.348858 9.010566 25 6 0 1.300572 5.902525 8.167352 26 6 0 0.062384 9.652413 2.751289 27 6 0 1.187922 9.325583 1.997047 28 6 0 1.313162 9.799861 0.701494 29 6 0 0.352785 10.600421 0.105782 30 6 0 -0.775765 10.932640 0.846861 31 6 0 -0.899391 10.457743 2.141272 32 1 0 4.042494 11.816424 5.974710 33 1 0 0.794967 12.524493 3.468670 34 1 0 0.904905 7.946726 5.320378 35 1 0 -2.219810 8.956923 4.135786 36 1 0 -2.757762 7.022008 8.945714 37 1 0 -1.011450 6.825873 10.485841 38 1 0 0.658352 5.825750 11.985953 39 1 0 3.169918 4.940265 8.605478 40 1 0 1.475354 5.924105 7.098190 41 1 0 1.961284 8.705618 2.430045 42 1 0 0.485272 10.954005 -0.909434 43 1 0 -1.559135 11.555888 0.432591 44 1 0 -0.946206 11.045153 4.900591 45 1 0 -0.210370 10.061403 6.177552 46 1 0 -0.494479 6.482300 3.614618 47 1 0 -2.270265 6.502761 3.599867 48 1 0 -1.364950 7.426577 2.389908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904075 0.000000 3 F 8.727979 5.419682 0.000000 4 O 4.649241 4.244119 4.789914 0.000000 5 N 5.471785 3.866129 5.515414 2.843461 0.000000 6 N 5.993360 5.175573 6.092721 3.092490 1.352354 7 N 7.660530 5.274900 5.430553 4.464153 2.190556 8 N 2.553188 5.243533 7.421448 2.764569 4.375412 9 N 9.348866 12.642950 13.126518 8.980526 10.105054 10 C 7.268743 5.814335 5.997237 4.048163 2.083765 11 C 6.607239 3.970415 5.091920 3.779898 1.344187 12 C 4.096421 3.020928 5.802449 2.419226 1.447644 13 C 4.035578 2.884024 4.879456 1.404452 2.488581 14 C 2.848905 2.997879 5.891265 2.441308 3.846272 15 C 3.717723 3.809018 5.631785 2.953819 5.045628 16 C 1.733277 4.215121 7.178978 2.944360 4.279891 17 C 1.718018 6.318490 9.539361 4.985442 5.939674 18 C 2.539617 6.326655 8.790715 4.078124 5.342841 19 C 8.191624 11.531821 12.233423 7.951514 9.113896 20 C 3.986085 7.607007 9.482430 4.744887 6.035399 21 C 4.704331 8.679740 10.820179 6.054625 7.004430 22 C 6.078642 9.902000 11.610891 6.935469 7.902916 23 C 6.760635 10.171887 11.196271 6.737309 7.950929 24 C 6.292510 9.279665 9.909665 5.591510 7.112035 25 C 4.975490 7.967026 8.981598 4.463085 6.105713 26 C 5.265185 2.373898 3.622772 2.358795 2.976309 27 C 6.429392 3.622439 2.346913 2.646276 3.596893 28 C 7.599745 4.074825 1.344866 4.030538 4.596210 29 C 7.843505 3.614760 2.351548 4.944189 5.069107 30 C 6.923749 2.342257 3.608190 4.795849 4.647272 31 C 5.599878 1.354630 4.065336 3.685037 3.638148 32 H 8.069255 6.889149 6.623092 4.774482 3.125358 33 H 6.765616 3.344311 4.896863 4.260001 2.133182 34 H 4.127237 4.781760 5.735792 0.974255 3.238463 35 H 2.848817 2.275477 6.230766 3.357453 4.114853 36 H 2.453916 7.229253 10.618219 6.047990 6.864942 37 H 4.432372 8.683774 11.343136 6.555907 7.250795 38 H 6.777360 10.756303 12.649968 7.952281 8.740572 39 H 7.114979 9.724878 9.754405 5.780574 7.444150 40 H 4.914934 7.361461 7.989737 3.627865 5.630137 41 H 6.571700 4.511214 2.587098 2.247711 3.718818 42 H 8.877681 4.500898 2.596493 5.987611 6.030997 43 H 7.363067 2.555088 4.506521 5.765268 5.380746 44 H 4.130877 2.333198 6.146289 3.360541 2.075382 45 H 3.541900 3.867879 6.737303 2.709476 2.045852 46 H 4.208359 4.652259 5.517148 2.615902 5.170007 47 H 3.467311 4.384629 6.609569 3.938408 5.954729 48 H 4.613231 3.474759 4.914464 3.348071 5.237587 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.473034 6.431826 0.000000 9 N 9.128867 11.227248 7.624305 0.000000 10 C 1.320052 1.359442 5.759420 9.917289 0.000000 11 C 2.203405 1.321498 5.649848 11.283684 2.088230 12 C 2.438200 3.602019 3.345510 9.962289 3.474993 13 C 3.300580 4.375986 2.955668 9.967444 4.273113 14 C 4.630475 5.868214 2.474339 10.036644 5.726770 15 C 5.748296 6.878686 3.182336 10.375283 6.761141 16 C 4.756905 6.436740 1.302945 8.885047 6.015783 17 C 6.083575 8.071538 2.305141 7.760264 7.401658 18 C 5.280687 7.384589 1.379647 6.862056 6.587732 19 C 8.206607 10.360896 6.482057 1.159855 9.080127 20 C 5.645339 7.872818 2.463314 5.387462 6.876140 21 C 6.530242 8.781306 3.726314 4.831200 7.723115 22 C 7.237650 9.493088 4.871018 3.508690 8.324780 23 C 7.161796 9.377226 5.079536 2.595295 8.154540 24 C 6.362342 8.529411 4.247547 3.509282 7.352822 25 C 5.553081 7.738247 2.868490 4.832036 6.673238 26 C 3.993295 4.275994 4.420673 11.308409 4.589929 27 C 4.333356 4.331903 5.187565 11.482203 4.665293 28 C 5.395172 4.861587 6.538627 12.796720 5.476260 29 C 6.089018 5.319148 7.208936 13.881708 6.153779 30 C 5.852865 5.269808 6.681989 13.747483 6.096594 31 C 4.873482 4.766853 5.351298 12.526105 5.363381 32 H 2.099291 2.151362 6.393374 9.637435 1.080835 33 H 3.231561 2.148728 6.123963 12.220019 3.147818 34 H 3.266156 5.015314 1.926488 8.129334 4.388845 35 H 5.106424 6.101173 3.316520 10.930753 6.141719 36 H 6.955308 8.969369 3.347911 7.718600 8.262530 37 H 6.895574 9.100893 4.065772 5.634865 8.113648 38 H 8.056063 10.295287 5.827841 3.491283 9.113214 39 H 6.623522 8.677677 4.887674 3.492293 7.491924 40 H 5.165371 7.235777 2.525487 5.645562 6.256052 41 H 4.126085 4.411403 4.937816 10.681235 4.472405 42 H 7.025061 6.025917 8.283648 14.884210 6.961473 43 H 6.651917 5.947179 7.440763 14.657191 6.870066 44 H 3.262630 3.968871 4.036970 10.875192 4.124932 45 H 2.522312 4.196033 2.737396 9.113526 3.755957 46 H 5.645045 6.909921 3.002242 9.651621 6.642947 47 H 6.656218 7.875444 3.486609 10.576408 7.732229 48 H 6.074688 6.861053 4.184850 11.331563 6.938818 11 12 13 14 15 11 C 0.000000 12 C 2.522708 0.000000 13 C 3.345988 1.553554 0.000000 14 C 4.760595 2.549294 1.563845 0.000000 15 C 5.839138 3.921334 2.560263 1.535515 0.000000 16 C 5.442997 2.968034 2.521220 1.506478 2.487530 17 C 7.220690 4.774857 4.810235 3.917146 4.684021 18 C 6.668112 4.355207 4.256246 3.668897 4.359730 19 C 10.329691 8.891799 8.888953 8.909393 9.277209 20 C 7.372090 5.318661 5.261215 4.931405 5.495175 21 C 8.340563 6.338465 6.491844 6.137528 6.787178 22 C 9.211363 7.410056 7.553901 7.334004 7.902619 23 C 9.214909 7.603528 7.587675 7.528113 7.942632 24 C 8.347945 6.779881 6.569751 6.589215 6.879320 25 C 7.383825 5.594705 5.322209 5.229844 5.568223 26 C 3.218319 2.512397 1.526218 2.538106 3.003539 27 C 3.605588 3.567721 2.533148 3.629282 3.682373 28 C 4.237270 4.702492 3.806445 4.778990 4.685048 29 C 4.539658 5.064336 4.351016 5.133819 5.126215 30 C 4.232652 4.383390 3.849072 4.427632 4.658898 31 C 3.575718 3.107880 2.562997 3.125093 3.625085 32 H 3.131875 4.461637 5.200904 6.636315 7.615656 33 H 1.080476 2.854947 3.538808 4.813054 5.838171 34 H 4.374277 2.655156 1.924544 2.488246 3.076078 35 H 4.872944 2.750111 2.166491 1.092115 2.154501 36 H 8.144656 5.732861 5.869257 4.953821 5.683936 37 H 8.578637 6.487701 6.781028 6.303446 7.067138 38 H 10.038959 8.262318 8.510253 8.263384 8.883034 39 H 8.601607 7.243192 6.914510 7.064482 7.216393 40 H 6.851514 5.129326 4.619366 4.608413 4.789535 41 H 3.912465 3.807789 2.725393 3.871194 3.833216 42 H 5.363145 6.108912 5.433870 6.185476 6.094087 43 H 4.887548 5.066466 4.698355 5.102199 5.371925 44 H 2.733811 1.090371 2.190329 2.807976 4.226882 45 H 3.309055 1.090316 2.180525 2.761866 4.198628 46 H 6.023269 4.220487 2.781762 2.169500 1.092030 47 H 6.795355 4.715418 3.510912 2.171543 1.092350 48 H 5.800458 4.242377 2.824829 2.173978 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365991 0.000000 19 C 7.734902 6.613667 5.702204 0.000000 20 C 3.596570 2.537512 1.474679 4.227607 0.000000 21 C 4.716928 3.034797 2.503547 3.719589 1.400244 22 C 5.972910 4.411644 3.775462 2.453550 2.420876 23 C 6.316444 5.202721 4.266772 1.435440 2.792167 24 C 5.538477 4.939329 3.764794 2.453801 2.421004 25 C 4.155865 3.756615 2.486849 3.720120 1.399859 26 C 3.866646 6.243143 5.748639 10.259108 6.749720 27 C 4.882248 7.240990 6.555136 10.498749 7.364320 28 C 6.137922 8.534846 7.909172 11.834626 8.745844 29 C 6.585744 8.991411 8.551438 12.880087 9.539439 30 C 5.874175 8.214078 7.955375 12.694335 9.080014 31 C 4.527764 6.848249 6.598238 11.451553 7.747397 32 H 6.811877 8.020933 7.118594 8.895533 7.198408 33 H 5.697799 7.609131 7.193390 11.234830 8.049652 34 H 2.453246 4.195552 3.175782 7.072200 3.772564 35 H 2.120044 4.267281 4.329106 9.790078 5.699084 36 H 3.489723 1.079778 2.208764 6.611373 2.940047 37 H 4.822877 2.753606 2.729220 4.584751 2.161130 38 H 6.859520 5.077162 4.648622 2.675353 3.403675 39 H 6.179927 5.875664 4.633379 2.675753 3.403976 40 H 3.778641 4.022983 2.686493 4.593619 2.150928 41 H 4.904180 7.143625 6.283718 9.740877 6.905844 42 H 7.650938 10.059222 9.629284 13.898756 10.611345 43 H 6.517752 8.773108 8.654864 13.586045 9.854576 44 H 3.356403 5.095750 4.951308 9.788081 6.059550 45 H 2.579392 3.930778 3.508964 8.030066 4.423335 46 H 2.771819 4.805869 4.202484 8.590619 5.102958 47 H 2.697463 4.501115 4.416774 9.468524 5.611748 48 H 3.440361 5.716508 5.412544 10.249773 6.538550 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399685 0.000000 24 C 2.789226 2.426693 1.399140 0.000000 25 C 2.414388 2.789154 2.407574 1.386119 0.000000 26 C 8.005958 9.042569 8.998320 7.905076 6.702873 27 C 8.679099 9.581415 9.338047 8.132309 7.057101 28 C 10.062298 10.964722 10.698581 9.472703 8.421901 29 C 10.818427 11.820539 11.681274 10.510862 9.378562 30 C 10.293814 11.396465 11.419786 10.343474 9.121557 31 C 8.937306 10.064388 10.147878 9.122191 7.867876 32 H 7.956500 8.390110 8.114483 7.365761 6.877501 33 H 9.046740 10.005078 10.067462 9.182760 8.135337 34 H 5.091893 5.978529 5.818509 4.709461 3.527119 35 H 6.793357 8.061456 8.385735 7.534713 6.162464 36 H 2.942654 4.261985 5.272378 5.281451 4.281257 37 H 1.084400 2.133408 3.385694 3.873390 3.401971 38 H 2.146857 1.083863 2.157567 3.408466 3.872991 39 H 3.873200 3.408575 2.157008 1.083982 2.147639 40 H 3.395677 3.872705 3.390757 2.142449 1.083569 41 H 8.239312 9.026699 8.651393 7.392914 6.419545 42 H 11.896433 12.887400 12.720135 11.530079 10.419702 43 H 11.021372 12.176195 12.282875 11.252904 9.998248 44 H 6.996811 8.149175 8.469599 7.717729 6.493563 45 H 5.341588 6.429084 6.724731 6.024415 4.851650 46 H 6.461707 7.448855 7.319225 6.159538 4.928055 47 H 6.817102 7.974666 8.117528 7.145009 5.828643 48 H 7.844173 8.946315 8.938161 7.824759 6.542675 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405795 1.385309 0.000000 29 C 2.825200 2.428898 1.384953 0.000000 30 C 2.443014 2.785969 2.380743 1.390393 0.000000 31 C 1.394879 2.378962 2.720508 2.394060 1.384309 32 H 5.560096 5.493148 6.270772 7.038248 7.091652 33 H 3.049617 3.543038 3.917833 3.899564 3.446024 34 H 3.196784 3.609138 4.993484 5.876984 5.634952 35 H 2.758432 4.040143 4.998680 5.055716 4.099482 36 H 7.296791 8.316180 9.605002 10.031198 9.209385 37 H 8.304561 9.118411 10.487224 11.128970 10.480029 38 H 10.013868 10.597525 11.981710 12.807393 12.337601 39 H 8.132197 8.175004 9.462356 10.593320 10.567549 40 H 5.898501 6.137942 7.481011 8.486570 8.320581 41 H 2.146029 1.081635 2.146001 3.402903 3.867498 42 H 3.908180 3.404865 2.147682 1.083161 2.162231 43 H 3.410117 3.868863 3.377281 2.162211 1.083387 44 H 2.752540 3.992742 4.928277 4.987519 4.058871 45 H 3.461351 4.469147 5.690059 6.121607 5.430929 46 H 3.332424 3.678488 4.770752 5.476195 5.248346 47 H 4.010192 4.743039 5.666780 5.989978 5.425532 48 H 2.668749 3.205888 3.956704 4.270963 3.875643 31 32 33 34 35 31 C 0.000000 32 H 6.400273 0.000000 33 H 2.984006 4.162695 0.000000 34 H 4.434794 5.024657 4.939318 0.000000 35 H 2.823836 7.125647 4.718207 3.491074 0.000000 36 H 7.845906 8.834974 8.537988 5.235770 5.212360 37 H 9.101365 8.414170 9.218356 5.622342 6.806225 38 H 10.990890 9.136501 10.836786 6.999230 8.928224 39 H 9.422727 7.413764 9.462965 4.996096 8.072228 40 H 7.124908 6.524711 7.563165 2.752640 5.623883 41 H 3.367016 5.154920 4.125876 3.169524 4.522638 42 H 3.386795 7.796732 4.661560 6.930395 6.063007 43 H 2.135598 7.884238 3.962041 6.556524 4.572173 44 H 2.821538 5.160980 2.696391 3.633604 2.562752 45 H 4.113804 4.605226 3.796783 2.539772 3.070266 46 H 4.258973 7.389658 6.179974 2.648100 3.061396 47 H 4.432683 8.586375 6.758263 3.889331 2.512502 48 H 3.076772 7.833391 5.640719 3.743054 2.474032 36 37 38 39 40 36 H 0.000000 37 H 2.336678 0.000000 38 H 4.726936 2.457401 0.000000 39 H 6.291805 4.957330 4.303448 0.000000 40 H 4.747421 4.298087 4.956551 2.472126 0.000000 41 H 8.219360 8.790133 10.065121 7.333120 5.455687 42 H 11.095125 12.212041 13.878760 11.571773 9.508007 43 H 9.719364 11.123886 13.085561 11.529375 9.238794 44 H 5.985854 7.000114 8.945342 8.242471 6.076062 45 H 4.836305 5.447176 7.241061 6.599032 4.561411 46 H 5.816727 6.899203 8.475808 6.380780 4.040680 47 H 5.393084 7.007543 8.908512 7.555999 5.157787 48 H 6.714328 8.125881 9.936825 8.085795 5.700234 41 42 43 44 45 41 H 0.000000 42 H 4.287887 0.000000 43 H 4.950476 2.518510 0.000000 44 H 4.475547 5.984465 4.538673 0.000000 45 H 4.538507 7.176770 6.087465 1.771962 0.000000 46 H 3.518114 6.436079 6.082770 4.762081 4.411273 47 H 4.911931 6.909440 6.005951 4.906969 4.852995 48 H 3.563900 5.172207 4.573839 4.424134 4.756218 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319168 0.0729732 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4767287780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4342726755 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000156 -0.000057 0.000058 Rot= 1.000000 0.000002 0.000002 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3275 3013. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 2953 902. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.85D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000206 0.000001945 0.000000481 2 9 -0.000000536 0.000001859 0.000001666 3 9 -0.000002317 -0.000000652 -0.000000449 4 8 -0.000000981 -0.000000010 -0.000000628 5 7 -0.000000472 -0.000000850 0.000002699 6 7 0.000002467 -0.000002790 -0.000001182 7 7 0.000003833 -0.000002630 -0.000000081 8 7 -0.000000760 0.000001225 -0.000000567 9 7 -0.000000643 -0.000003258 -0.000003270 10 6 0.000000389 0.000001031 -0.000001124 11 6 0.000003077 0.000000314 -0.000000443 12 6 0.000000871 -0.000000189 0.000000614 13 6 -0.000001771 0.000000396 0.000000114 14 6 0.000001053 0.000002661 -0.000000162 15 6 -0.000002059 0.000000913 0.000000318 16 6 0.000001041 0.000000114 0.000000924 17 6 0.000000371 0.000001534 0.000001932 18 6 0.000000611 -0.000000173 -0.000000560 19 6 0.000001788 -0.000002717 0.000002412 20 6 0.000000244 -0.000001044 -0.000000944 21 6 0.000000794 -0.000000431 -0.000000093 22 6 0.000000300 -0.000001387 -0.000000870 23 6 -0.000000269 -0.000001931 -0.000003003 24 6 -0.000000760 -0.000001797 -0.000000167 25 6 -0.000002716 -0.000000244 -0.000001208 26 6 0.000001157 -0.000001323 -0.000000008 27 6 -0.000001600 -0.000000154 0.000000611 28 6 -0.000001251 0.000001060 -0.000000741 29 6 0.000000864 -0.000000280 0.000000135 30 6 -0.000000939 0.000001222 0.000001251 31 6 -0.000000324 0.000002335 0.000000041 32 1 0.000001978 -0.000002562 -0.000001109 33 1 0.000001529 0.000000285 -0.000000366 34 1 -0.000000666 -0.000001032 -0.000000087 35 1 -0.000000086 0.000002717 0.000000819 36 1 0.000000215 0.000001822 0.000001319 37 1 0.000000850 0.000000309 -0.000000162 38 1 0.000001412 -0.000001346 -0.000000553 39 1 -0.000001030 -0.000001991 -0.000001200 40 1 -0.000001086 -0.000000374 -0.000001073 41 1 -0.000001143 -0.000000394 -0.000000645 42 1 -0.000000955 0.000000876 0.000000370 43 1 -0.000000207 0.000001935 0.000001158 44 1 0.000001723 0.000001568 0.000001052 45 1 0.000001623 -0.000000567 0.000000409 46 1 -0.000001475 0.000000799 0.000000227 47 1 -0.000002014 0.000001665 0.000000921 48 1 -0.000001922 0.000001540 0.000001220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003833 RMS 0.000001376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003132 RMS 0.000000538 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 DE= -4.78D-09 DEPred=-5.24D-09 R= 9.13D-01 Trust test= 9.13D-01 RLast= 7.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00009 0.00138 0.00222 0.00337 0.00499 Eigenvalues --- 0.00786 0.00841 0.00932 0.01120 0.01441 Eigenvalues --- 0.01500 0.01680 0.01829 0.01889 0.01921 Eigenvalues --- 0.02047 0.02070 0.02089 0.02122 0.02143 Eigenvalues --- 0.02178 0.02191 0.02222 0.02260 0.02315 Eigenvalues --- 0.02340 0.02412 0.02465 0.02607 0.02760 Eigenvalues --- 0.02788 0.03170 0.03372 0.04117 0.04393 Eigenvalues --- 0.04834 0.04897 0.05215 0.05319 0.05376 Eigenvalues --- 0.05560 0.05798 0.06085 0.06501 0.07108 Eigenvalues --- 0.07389 0.08184 0.08467 0.09280 0.11331 Eigenvalues --- 0.11980 0.13258 0.13811 0.14159 0.14603 Eigenvalues --- 0.14939 0.15299 0.15397 0.15530 0.15661 Eigenvalues --- 0.15811 0.15972 0.16029 0.16070 0.17387 Eigenvalues --- 0.17560 0.18024 0.18401 0.19896 0.20579 Eigenvalues --- 0.21626 0.21973 0.21977 0.22243 0.22437 Eigenvalues --- 0.22712 0.22803 0.23132 0.23639 0.23827 Eigenvalues --- 0.24500 0.24667 0.26107 0.26538 0.27328 Eigenvalues --- 0.28412 0.28769 0.29374 0.30306 0.30515 Eigenvalues --- 0.31291 0.32306 0.33564 0.34126 0.34365 Eigenvalues --- 0.34477 0.34652 0.34757 0.35020 0.35141 Eigenvalues --- 0.35202 0.35373 0.35469 0.35492 0.35592 Eigenvalues --- 0.35614 0.35870 0.36032 0.36496 0.36972 Eigenvalues --- 0.37737 0.38641 0.39186 0.40607 0.40911 Eigenvalues --- 0.41867 0.43374 0.43886 0.44132 0.45013 Eigenvalues --- 0.45335 0.46014 0.46667 0.47084 0.47670 Eigenvalues --- 0.48208 0.49032 0.49439 0.50091 0.50680 Eigenvalues --- 0.51268 0.52784 0.53927 0.54366 0.60500 Eigenvalues --- 0.62443 0.66606 1.26197 Eigenvalue 1 is 9.25D-05 Eigenvector: D73 D12 A84 A85 D31 1 0.26328 -0.23000 0.21813 -0.20532 -0.17820 D75 D66 D74 D34 D15 1 0.17698 0.16613 0.16022 -0.14999 -0.14896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 144 143 142 141 140 RFO step: Lambda=-1.56497365D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.08850 0.01349 0.40310 0.19291 0.30200 Iteration 1 RMS(Cart)= 0.00006703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27541 R2 3.24658 0.00000 0.00000 0.00001 0.00001 3.24660 R3 2.55988 0.00000 0.00000 0.00002 0.00002 2.55990 R4 2.54143 0.00000 0.00000 -0.00003 -0.00003 2.54140 R5 2.65403 0.00000 0.00000 -0.00004 -0.00004 2.65399 R6 1.84108 0.00000 0.00000 -0.00001 0.00000 1.84107 R7 2.55558 0.00000 0.00000 -0.00001 -0.00001 2.55556 R8 2.54015 0.00000 0.00000 0.00003 0.00003 2.54018 R9 2.73565 0.00000 0.00000 -0.00003 -0.00003 2.73562 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 -0.00001 -0.00002 2.56896 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00001 0.00001 2.46222 R14 2.60715 0.00000 0.00000 0.00000 0.00001 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00000 0.00002 0.00002 2.04182 R18 2.93579 0.00000 0.00000 0.00002 0.00002 2.93581 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95524 0.00000 -0.00001 -0.00002 -0.00003 2.95521 R22 2.88413 0.00000 0.00000 0.00002 0.00001 2.88415 R23 2.90170 0.00000 0.00000 0.00002 0.00002 2.90173 R24 2.84683 0.00000 0.00000 0.00001 0.00001 2.84684 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 -0.00001 -0.00001 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 -0.00002 -0.00002 2.58133 R30 2.04048 0.00000 0.00000 -0.00001 -0.00001 2.04048 R31 2.78674 0.00000 0.00000 -0.00002 -0.00002 2.78672 R32 2.71259 0.00000 0.00001 0.00001 0.00001 2.71260 R33 2.64608 0.00000 0.00000 -0.00001 0.00000 2.64607 R34 2.64535 0.00000 0.00000 -0.00001 -0.00001 2.64534 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00001 0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64399 0.00000 0.00000 0.00001 0.00001 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 -0.00001 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00001 0.00001 2.61787 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00001 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00001 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 -0.00001 -0.00001 1.56331 A2 1.86067 0.00000 0.00000 0.00002 0.00002 1.86069 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11295 0.00000 -0.00001 0.00002 0.00001 2.11296 A5 2.25557 0.00000 0.00001 -0.00001 0.00000 2.25556 A6 1.78836 0.00000 0.00000 0.00002 0.00002 1.78838 A7 1.78571 0.00000 0.00000 0.00001 0.00001 1.78573 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 -0.00001 -0.00001 2.00894 A10 2.12277 0.00000 0.00000 -0.00001 -0.00001 2.12276 A11 2.15145 0.00000 0.00000 0.00002 0.00002 2.15147 A12 1.92894 0.00000 0.00000 -0.00001 -0.00001 1.92893 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14436 A14 2.20985 0.00000 0.00000 0.00002 0.00002 2.20987 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 -0.00001 0.00003 0.00002 1.86027 A18 1.93131 0.00000 0.00001 -0.00002 -0.00001 1.93130 A19 1.91788 0.00000 -0.00001 -0.00001 -0.00002 1.91786 A20 1.89710 0.00000 0.00000 0.00000 0.00001 1.89710 A21 1.91356 0.00000 -0.00001 0.00001 0.00001 1.91357 A22 1.92945 0.00000 0.00000 0.00002 0.00002 1.92946 A23 1.86962 0.00000 0.00000 0.00001 0.00001 1.86963 A24 1.91502 0.00000 0.00000 -0.00001 -0.00001 1.91501 A25 1.90807 0.00000 0.00001 0.00000 0.00001 1.90809 A26 1.92754 0.00000 0.00000 -0.00004 -0.00004 1.92750 A27 1.94411 0.00000 0.00000 -0.00001 -0.00001 1.94410 A28 1.92663 0.00000 0.00000 -0.00001 -0.00001 1.92662 A29 1.88490 0.00000 0.00000 0.00000 -0.00001 1.88489 A30 1.91485 0.00000 -0.00001 0.00001 0.00000 1.91485 A31 1.90223 0.00000 0.00001 0.00001 0.00001 1.90224 A32 1.88994 0.00000 0.00000 0.00001 0.00002 1.88995 A33 1.92284 0.00000 0.00000 -0.00002 -0.00003 1.92281 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 -0.00001 -0.00001 1.92876 A36 1.89867 0.00000 0.00000 0.00001 0.00001 1.89869 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89083 0.00000 0.00000 0.00001 0.00002 1.89085 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00002 0.00002 2.14638 A41 2.15196 0.00000 0.00000 -0.00002 -0.00002 2.15194 A42 1.92595 0.00000 0.00000 0.00001 0.00001 1.92596 A43 2.10975 0.00000 0.00000 -0.00002 -0.00002 2.10973 A44 2.24727 0.00000 0.00001 0.00001 0.00001 2.24728 A45 1.99295 0.00000 0.00000 0.00000 -0.00001 1.99294 A46 2.08175 0.00000 0.00000 -0.00001 -0.00001 2.08174 A47 2.20844 0.00000 0.00000 0.00002 0.00002 2.20846 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00001 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00001 2.10631 A52 2.10028 0.00000 0.00000 -0.00001 -0.00001 2.10027 A53 2.07645 0.00000 0.00000 0.00001 0.00001 2.07646 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09922 0.00000 0.00000 0.00001 0.00001 2.09924 A56 2.09598 0.00000 0.00000 -0.00001 -0.00001 2.09596 A57 2.09185 0.00000 0.00000 0.00001 0.00001 2.09186 A58 2.09287 0.00000 0.00001 0.00000 0.00001 2.09287 A59 2.09846 0.00000 0.00000 -0.00001 -0.00001 2.09845 A60 2.08789 0.00000 0.00000 0.00000 0.00001 2.08790 A61 2.09570 0.00000 0.00000 -0.00001 -0.00001 2.09569 A62 2.09958 0.00000 0.00000 0.00001 0.00001 2.09959 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09158 A66 2.09923 0.00000 0.00000 -0.00001 -0.00001 2.09922 A67 2.13976 0.00000 0.00000 0.00001 0.00001 2.13977 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00001 0.00001 2.09304 A70 2.08883 0.00000 0.00000 -0.00001 -0.00001 2.08882 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A73 2.07603 0.00000 0.00000 0.00001 0.00001 2.07604 A74 2.13823 0.00000 0.00000 -0.00002 -0.00002 2.13821 A75 2.06202 0.00000 0.00000 0.00001 0.00001 2.06203 A76 2.10253 0.00000 0.00000 -0.00002 -0.00002 2.10251 A77 2.11864 0.00000 0.00000 0.00001 0.00000 2.11864 A78 2.08163 0.00000 0.00000 -0.00001 -0.00001 2.08162 A79 2.11829 0.00000 0.00000 0.00001 0.00001 2.11830 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05168 0.00000 0.00000 0.00000 0.00000 2.05168 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14147 0.00000 0.00002 -0.00010 -0.00009 3.14138 A85 3.14189 0.00000 0.00001 0.00010 0.00011 3.14201 D1 0.00025 0.00000 0.00000 0.00000 0.00001 0.00026 D2 3.12763 0.00000 0.00000 -0.00001 -0.00001 3.12762 D3 0.00808 0.00000 -0.00001 0.00000 -0.00001 0.00807 D4 -3.11307 0.00000 -0.00001 0.00001 0.00000 -3.11307 D5 1.26404 0.00000 0.00001 0.00001 0.00002 1.26406 D6 -0.84943 0.00000 0.00001 0.00000 0.00001 -0.84942 D7 -2.95045 0.00000 0.00002 0.00002 0.00004 -2.95040 D8 0.00507 0.00000 0.00002 -0.00002 0.00000 0.00507 D9 3.08666 0.00000 -0.00001 -0.00007 -0.00008 3.08657 D10 -0.00610 0.00000 -0.00001 0.00005 0.00004 -0.00605 D11 -3.14018 0.00000 -0.00001 -0.00001 -0.00002 -3.14020 D12 -3.08131 0.00000 0.00002 0.00011 0.00013 -3.08118 D13 0.06779 0.00000 0.00002 0.00005 0.00006 0.06785 D14 -1.58279 0.00000 -0.00005 0.00002 -0.00003 -1.58281 D15 2.55878 0.00000 -0.00006 0.00005 -0.00002 2.55876 D16 0.51506 0.00000 -0.00007 0.00003 -0.00004 0.51503 D17 1.48579 0.00000 -0.00008 -0.00004 -0.00012 1.48567 D18 -0.65582 0.00000 -0.00010 -0.00002 -0.00011 -0.65594 D19 -2.69954 0.00000 -0.00010 -0.00004 -0.00013 -2.69967 D20 -0.00260 0.00000 -0.00002 -0.00002 -0.00004 -0.00264 D21 3.13200 0.00000 0.00000 -0.00001 -0.00001 3.13199 D22 -0.00088 0.00000 0.00001 0.00005 0.00006 -0.00081 D23 -3.13535 0.00000 0.00000 0.00004 0.00004 -3.13531 D24 0.00414 0.00000 0.00000 -0.00006 -0.00006 0.00407 D25 3.13788 0.00000 0.00000 0.00001 0.00000 3.13788 D26 -0.00852 0.00000 0.00000 0.00000 0.00000 -0.00852 D27 -3.13585 0.00000 0.00000 0.00001 0.00001 -3.13584 D28 0.01516 0.00000 -0.00001 0.00000 -0.00001 0.01515 D29 -3.13631 0.00000 0.00000 0.00004 0.00004 -3.13627 D30 0.95250 0.00000 -0.00004 0.00005 0.00000 0.95250 D31 3.07465 0.00000 -0.00005 0.00007 0.00002 3.07468 D32 -1.09223 0.00000 -0.00005 0.00002 -0.00002 -1.09225 D33 3.07662 0.00000 -0.00004 0.00004 0.00000 3.07662 D34 -1.08440 0.00000 -0.00004 0.00006 0.00002 -1.08438 D35 1.03190 0.00000 -0.00004 0.00001 -0.00002 1.03188 D36 -1.11141 0.00000 -0.00003 0.00002 -0.00001 -1.11142 D37 1.01075 0.00000 -0.00003 0.00005 0.00001 1.01076 D38 3.12705 0.00000 -0.00003 0.00000 -0.00003 3.12702 D39 -1.04223 0.00000 0.00001 0.00004 0.00005 -1.04218 D40 1.08957 0.00000 0.00000 0.00003 0.00003 1.08960 D41 -3.13050 0.00000 0.00000 0.00004 0.00004 -3.13046 D42 3.12835 0.00000 0.00002 0.00001 0.00003 3.12838 D43 -1.02303 0.00000 0.00001 0.00001 0.00001 -1.02302 D44 1.04008 0.00000 0.00001 0.00002 0.00002 1.04011 D45 1.02380 0.00000 0.00001 0.00004 0.00004 1.02384 D46 -3.12759 0.00000 0.00000 0.00003 0.00003 -3.12756 D47 -1.06447 0.00000 0.00000 0.00004 0.00004 -1.06443 D48 -0.02885 0.00000 0.00001 0.00002 0.00003 -0.02882 D49 -3.13852 0.00000 0.00001 0.00001 0.00002 -3.13851 D50 2.04340 0.00000 0.00001 0.00004 0.00006 2.04345 D51 -1.06627 0.00000 0.00001 0.00003 0.00004 -1.06623 D52 -2.13109 0.00000 0.00002 0.00002 0.00003 -2.13106 D53 1.04243 0.00000 0.00001 0.00000 0.00002 1.04244 D54 1.00705 0.00000 -0.00004 -0.00002 -0.00006 1.00699 D55 3.10353 0.00000 -0.00004 -0.00002 -0.00006 3.10347 D56 -1.08913 0.00000 -0.00004 -0.00001 -0.00004 -1.08917 D57 -1.13155 0.00000 -0.00003 0.00000 -0.00004 -1.13158 D58 0.96494 0.00000 -0.00003 0.00000 -0.00004 0.96490 D59 3.05546 0.00000 -0.00003 0.00001 -0.00002 3.05544 D60 3.08501 0.00000 -0.00004 -0.00003 -0.00006 3.08494 D61 -1.10169 0.00000 -0.00004 -0.00003 -0.00006 -1.10176 D62 0.98883 0.00000 -0.00003 -0.00001 -0.00005 0.98878 D63 2.36965 0.00000 0.00001 -0.00005 -0.00005 2.36961 D64 -0.78751 0.00000 0.00000 -0.00007 -0.00006 -0.78757 D65 -1.76460 0.00000 0.00000 -0.00007 -0.00007 -1.76467 D66 1.36142 0.00000 0.00000 -0.00009 -0.00009 1.36134 D67 0.30962 0.00000 0.00001 -0.00005 -0.00004 0.30958 D68 -2.84754 0.00000 0.00001 -0.00007 -0.00006 -2.84760 D69 -0.01467 0.00000 0.00001 0.00000 0.00001 -0.01465 D70 3.13765 0.00000 0.00000 -0.00004 -0.00004 3.13761 D71 3.10442 0.00000 0.00001 -0.00001 0.00000 3.10442 D72 -0.02645 0.00000 0.00000 -0.00006 -0.00005 -0.02651 D73 2.83187 0.00000 0.00010 -0.00012 -0.00003 2.83184 D74 -0.30752 0.00000 0.00010 -0.00007 0.00003 -0.30749 D75 -0.32093 0.00000 0.00011 -0.00008 0.00003 -0.32090 D76 2.82286 0.00000 0.00012 -0.00003 0.00009 2.82295 D77 3.13256 0.00000 0.00001 0.00005 0.00006 3.13262 D78 -0.02758 0.00000 0.00001 0.00004 0.00005 -0.02753 D79 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D80 3.11183 0.00000 0.00000 -0.00001 -0.00001 3.11182 D81 -3.13620 0.00000 -0.00001 -0.00007 -0.00008 -3.13628 D82 -0.00112 0.00000 0.00000 -0.00002 -0.00002 -0.00113 D83 0.00755 0.00000 0.00000 -0.00002 -0.00003 0.00752 D84 -3.14055 0.00000 0.00001 0.00003 0.00004 -3.14051 D85 0.00727 0.00000 0.00001 0.00002 0.00002 0.00730 D86 3.13920 0.00000 0.00000 -0.00002 -0.00002 3.13919 D87 -3.11602 0.00000 0.00000 0.00003 0.00003 -3.11599 D88 0.01591 0.00000 0.00000 -0.00001 -0.00001 0.01590 D89 3.13800 0.00000 0.00000 -0.00003 -0.00004 3.13796 D90 0.00041 0.00000 0.00000 -0.00002 -0.00002 0.00040 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D92 -3.13153 0.00000 0.00000 0.00002 0.00002 -3.13151 D93 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D94 0.00315 0.00000 -0.00001 -0.00001 -0.00001 0.00314 D95 -0.00402 0.00000 0.00000 -0.00001 -0.00001 -0.00403 D96 3.14073 0.00000 -0.00001 -0.00002 -0.00003 3.14070 D97 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00001 D98 -3.13508 0.00000 -0.00001 -0.00003 -0.00004 -3.13512 D99 3.13840 0.00000 0.00001 0.00004 0.00005 3.13846 D100 0.00334 0.00000 0.00000 -0.00001 -0.00001 0.00333 D101 -3.10963 0.00000 0.00000 -0.00003 -0.00003 -3.10967 D102 0.02719 0.00000 0.00000 -0.00004 -0.00004 0.02714 D103 0.00175 0.00000 0.00000 -0.00002 -0.00002 0.00173 D104 3.13857 0.00000 0.00000 -0.00003 -0.00003 3.13854 D105 -0.02216 0.00000 0.00000 0.00005 0.00005 -0.02211 D106 3.10869 0.00000 0.00001 0.00006 0.00007 3.10876 D107 -3.13279 0.00000 -0.00001 0.00004 0.00004 -3.13275 D108 -0.00194 0.00000 0.00000 0.00005 0.00006 -0.00188 D109 3.13917 0.00000 0.00001 -0.00005 -0.00004 3.13913 D110 -0.00043 0.00000 0.00000 -0.00003 -0.00003 -0.00045 D111 0.00239 0.00000 0.00001 -0.00004 -0.00003 0.00235 D112 -3.13721 0.00000 0.00000 -0.00002 -0.00002 -3.13723 D113 -3.14042 0.00000 -0.00001 0.00006 0.00006 -3.14037 D114 0.00062 0.00000 -0.00001 0.00004 0.00003 0.00065 D115 -0.00083 0.00000 0.00000 0.00004 0.00004 -0.00079 D116 3.14021 0.00000 0.00000 0.00002 0.00002 3.14023 D117 0.00068 0.00000 0.00000 -0.00001 -0.00001 0.00068 D118 3.14116 0.00000 0.00000 -0.00003 -0.00003 3.14113 D119 -3.14035 0.00000 0.00000 0.00002 0.00002 -3.14033 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00001 -0.00003 -0.00002 3.13174 D122 0.00072 0.00000 0.00000 -0.00004 -0.00004 0.00068 D123 -0.00874 0.00000 0.00001 -0.00001 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 -0.00002 -0.00002 -3.13980 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-4.036538D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927713 6.677166 2 9 0 -2.007118 10.812369 2.835753 3 9 0 2.411878 9.469698 -0.000216 4 8 0 1.073004 8.393466 4.471074 5 7 0 1.117246 11.169601 5.084568 6 7 0 2.151590 10.906475 5.915073 7 7 0 2.699911 12.550473 4.462527 8 7 0 -0.511395 7.358128 6.486182 9 7 0 3.789761 4.282058 11.978713 10 6 0 3.071496 11.759086 5.503532 11 6 0 1.464319 12.145075 4.227318 12 6 0 -0.104900 10.396111 5.145315 13 6 0 -0.064469 9.169013 4.193392 14 6 0 -1.365157 8.319398 4.372092 15 6 0 -1.373613 7.104180 3.433467 16 6 0 -1.499366 7.859276 5.800295 17 6 0 -2.209277 7.235668 8.040477 18 6 0 -0.890976 7.007066 7.765286 19 6 0 2.997917 4.744418 11.268451 20 6 0 0.109654 6.428959 8.681354 21 6 0 -0.108354 6.398591 10.064187 22 6 0 0.832885 5.843800 10.916345 23 6 0 2.017541 5.316274 10.389619 24 6 0 2.251234 5.348892 9.010515 25 6 0 1.300523 5.902489 8.167301 26 6 0 0.062389 9.652435 2.751318 27 6 0 1.187900 9.325572 1.997055 28 6 0 1.313124 9.799817 0.701483 29 6 0 0.352719 10.600352 0.105777 30 6 0 -0.775803 10.932622 0.846882 31 6 0 -0.899380 10.457787 2.141319 32 1 0 4.042492 11.816377 5.974790 33 1 0 0.795020 12.524402 3.468635 34 1 0 0.904913 7.946708 5.320381 35 1 0 -2.219771 8.956963 4.135735 36 1 0 -2.757807 7.022053 8.945683 37 1 0 -1.011489 6.825819 10.485788 38 1 0 0.658376 5.825773 11.985916 39 1 0 3.169946 4.940362 8.605431 40 1 0 1.475308 5.924089 7.098141 41 1 0 1.961263 8.705610 2.430057 42 1 0 0.485186 10.953896 -0.909458 43 1 0 -1.559175 11.555874 0.432621 44 1 0 -0.946205 11.045146 4.900645 45 1 0 -0.210387 10.061369 6.177600 46 1 0 -0.494376 6.482366 3.614630 47 1 0 -2.270169 6.502743 3.599850 48 1 0 -1.364869 7.426596 2.389895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904026 0.000000 3 F 8.727933 5.419687 0.000000 4 O 4.649233 4.244116 4.789916 0.000000 5 N 5.471703 3.866062 5.515503 2.843459 0.000000 6 N 5.993298 5.175512 6.092842 3.092522 1.352346 7 N 7.660461 5.274800 5.430488 4.464034 2.190564 8 N 2.553191 5.243530 7.421430 2.764581 4.375422 9 N 9.348889 12.642882 13.126496 8.980483 10.104940 10 C 7.268684 5.814262 5.997302 4.048127 2.083774 11 C 6.607172 3.970319 5.091910 3.779829 1.344204 12 C 4.096354 3.020891 5.802491 2.419224 1.447625 13 C 4.035553 2.884040 4.879452 1.404431 2.488573 14 C 2.848920 2.997892 5.891202 2.441293 3.846245 15 C 3.717781 3.809102 5.631678 2.953781 5.045609 16 C 1.733274 4.215101 7.178942 2.944363 4.279857 17 C 1.718026 6.318450 9.539324 4.985429 5.939611 18 C 2.539625 6.326643 8.790701 4.078131 5.342837 19 C 8.191653 11.531730 12.233338 7.951425 9.113742 20 C 3.986088 7.606975 9.482404 4.744870 6.035379 21 C 4.704333 8.679689 10.820142 6.054589 7.004373 22 C 6.078650 9.901933 11.610843 6.935414 7.902825 23 C 6.760655 10.171815 11.196209 6.737242 7.950819 24 C 6.292520 9.279592 9.909597 5.591438 7.111937 25 C 4.975494 7.966983 8.981561 4.463051 6.105678 26 C 5.265146 2.373907 3.622765 2.358794 2.976336 27 C 6.429352 3.622446 2.346910 2.646279 3.596967 28 C 7.599699 4.074846 1.344850 4.030546 4.596315 29 C 7.843426 3.614768 2.351542 4.944186 5.069211 30 C 6.923671 2.342264 3.608190 4.795849 4.647341 31 C 5.599824 1.354640 4.065331 3.685034 3.638156 32 H 8.069190 6.889076 6.623179 4.774446 3.125360 33 H 6.765544 3.344185 4.896772 4.259905 2.133203 34 H 4.127250 4.781769 5.735782 0.974253 3.238477 35 H 2.848853 2.275457 6.230663 3.357432 4.114819 36 H 2.453906 7.229196 10.618179 6.047976 6.864867 37 H 4.432355 8.683714 11.343096 6.555868 7.250733 38 H 6.777375 10.756230 12.649914 7.952220 8.740461 39 H 7.114997 9.724795 9.754318 5.780484 7.444022 40 H 4.914940 7.361421 7.989693 3.627830 5.630105 41 H 6.571668 4.511215 2.587105 2.247708 3.718877 42 H 8.877599 4.500912 2.596479 5.987609 6.031118 43 H 7.362980 2.555092 4.506522 5.765266 5.380804 44 H 4.130786 2.333131 6.146316 3.360528 2.075367 45 H 3.541814 3.867840 6.737341 2.709469 2.045852 46 H 4.208419 4.652307 5.517026 2.615813 5.169934 47 H 3.467385 4.384736 6.609452 3.938359 5.954707 48 H 4.613275 3.474871 4.914338 3.348041 5.237581 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 4.473077 6.431805 0.000000 9 N 9.128758 11.227088 7.624306 0.000000 10 C 1.320053 1.359434 5.759440 9.917148 0.000000 11 C 2.203404 1.321498 5.649847 11.283564 2.088235 12 C 2.438185 3.602005 3.345520 9.962196 3.474984 13 C 3.300587 4.375899 2.955662 9.967379 4.273081 14 C 4.630472 5.868129 2.474334 10.036631 5.726735 15 C 5.748293 6.878566 3.182292 10.375260 6.761088 16 C 4.756898 6.436682 1.302950 8.885055 6.015760 17 C 6.083529 8.071493 2.305131 7.760281 7.401619 18 C 5.280709 7.384582 1.379650 6.862064 6.587747 19 C 8.206452 10.360690 6.482040 1.159856 9.079938 20 C 5.645349 7.872793 2.463298 5.387480 6.876141 21 C 6.530200 8.781264 3.726294 4.831192 7.723078 22 C 7.237567 9.492998 4.870998 3.508671 8.324694 23 C 7.161694 9.377082 5.079517 2.595301 8.154415 24 C 6.362265 8.529260 4.247518 3.509330 7.352711 25 C 5.553082 7.738174 2.868466 4.832076 6.673211 26 C 3.993335 4.275907 4.420666 11.308363 4.589922 27 C 4.333453 4.331825 5.187553 11.482169 4.665330 28 C 5.395298 4.861557 6.538613 12.796691 5.476338 29 C 6.089135 5.319167 7.208903 13.881667 6.153874 30 C 5.852937 5.269811 6.681963 13.747437 6.096650 31 C 4.873496 4.766784 5.351285 12.526052 5.363367 32 H 2.099285 2.151363 6.393387 9.637268 1.080833 33 H 3.231568 2.148746 6.123945 12.219907 3.147834 34 H 3.266204 5.015235 1.926512 8.129292 4.388833 35 H 5.106412 6.101096 3.316538 10.930760 6.141683 36 H 6.955250 8.969325 3.347903 7.718646 8.262485 37 H 6.895524 9.100870 4.065746 5.634851 8.113616 38 H 8.055951 10.295185 5.827825 3.491229 9.113104 39 H 6.623411 8.677464 4.887646 3.492358 7.491760 40 H 5.165383 7.235681 2.525460 5.645612 6.256020 41 H 4.126181 4.411292 4.937803 10.681201 4.472425 42 H 7.025196 6.025967 8.283611 14.884172 6.961592 43 H 6.651976 5.947199 7.440734 14.657140 6.870120 44 H 3.262611 3.968894 4.036966 10.875099 4.124937 45 H 2.522313 4.196064 2.737396 9.113425 3.755978 46 H 5.644990 6.909726 3.002176 9.651583 6.642828 47 H 6.656205 7.875337 3.486529 10.576367 7.732175 48 H 6.074696 6.860930 4.184815 11.331538 6.938771 11 12 13 14 15 11 C 0.000000 12 C 2.522705 0.000000 13 C 3.345935 1.553564 0.000000 14 C 4.760535 2.549285 1.563832 0.000000 15 C 5.839065 3.921335 2.560250 1.535527 0.000000 16 C 5.442954 2.968006 2.521206 1.506482 2.487541 17 C 7.220648 4.774805 4.810207 3.917150 4.684033 18 C 6.668116 4.355203 4.256238 3.668901 4.359705 19 C 10.329530 8.891675 8.888853 8.909358 9.277161 20 C 7.372078 5.318637 5.261181 4.931386 5.495118 21 C 8.340528 6.338413 6.491795 6.137508 6.787134 22 C 9.211289 7.409977 7.553833 7.333978 7.902573 23 C 9.214798 7.603434 7.587594 7.528082 7.942580 24 C 8.347832 6.779791 6.569664 6.589170 6.879245 25 C 7.383778 5.594663 5.322156 5.229810 5.568146 26 C 3.218266 2.512422 1.526226 2.538067 3.003504 27 C 3.605561 3.567762 2.533146 3.629226 3.682283 28 C 4.237288 4.702553 3.806455 4.778933 4.684949 29 C 4.539705 5.064392 4.351019 5.133740 5.126106 30 C 4.232674 4.383432 3.849083 4.427570 4.658838 31 C 3.575668 3.107892 2.563009 3.125060 3.625083 32 H 3.131881 4.461620 5.200869 6.636277 7.615597 33 H 1.080486 2.854949 3.538732 4.812967 5.838066 34 H 4.374243 2.655174 1.924535 2.488246 3.076033 35 H 4.872880 2.750105 2.166476 1.092117 2.154523 36 H 8.144609 5.732798 5.869223 4.953818 5.683948 37 H 8.578610 6.487645 6.780978 6.303423 7.067096 38 H 10.038872 8.262227 8.510182 8.263363 8.883000 39 H 8.601449 7.243081 6.914407 7.064432 7.216318 40 H 6.851453 5.129285 4.619309 4.608372 4.789447 41 H 3.912418 3.807814 2.725377 3.871140 3.833119 42 H 5.363215 6.108977 5.433875 6.185395 6.093968 43 H 4.887576 5.066503 4.698366 5.102142 5.371880 44 H 2.733832 1.090369 2.190329 2.807952 4.226879 45 H 3.309089 1.090318 2.180522 2.761850 4.198610 46 H 6.023134 4.220437 2.781700 2.169492 1.092030 47 H 6.795294 4.715418 3.510898 2.171552 1.092347 48 H 5.800386 4.242391 2.824830 2.173983 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431312 0.000000 18 C 2.226566 1.365982 0.000000 19 C 7.734897 6.613698 5.702212 0.000000 20 C 3.596562 2.537508 1.474669 4.227624 0.000000 21 C 4.716916 3.034794 2.503534 3.719604 1.400242 22 C 5.972898 4.411651 3.775454 2.453565 2.420880 23 C 6.316438 5.202742 4.266774 1.435445 2.792179 24 C 5.538461 4.939338 3.764787 2.453813 2.421003 25 C 4.155854 3.756614 2.486840 3.720135 1.399854 26 C 3.866621 6.243111 5.748632 10.259021 6.749694 27 C 4.882218 7.240957 6.555127 10.498662 7.364295 28 C 6.137889 8.534811 7.909161 11.834542 8.745820 29 C 6.585685 8.991351 8.551407 12.879997 9.539398 30 C 5.874120 8.214020 7.955349 12.694247 9.079976 31 C 4.527731 6.848208 6.598224 11.451464 7.747365 32 H 6.811849 8.020884 7.118600 8.895312 7.198401 33 H 5.697740 7.609090 7.193385 11.234680 8.049633 34 H 2.453267 4.195555 3.175800 7.072118 3.772551 35 H 2.120061 4.267315 4.329139 9.790068 5.699095 36 H 3.489711 1.079775 2.208760 6.611447 2.940063 37 H 4.822852 2.753582 2.729194 4.584771 2.161120 38 H 6.859512 5.077177 4.648619 2.675357 3.403683 39 H 6.179913 5.875682 4.633378 2.675754 3.403979 40 H 3.778629 4.022984 2.686488 4.593631 2.150922 41 H 4.904155 7.143595 6.283708 9.740785 6.905817 42 H 7.650876 10.059160 9.629251 13.898665 10.611303 43 H 6.517694 8.773044 8.654833 13.585957 9.854535 44 H 3.356356 5.095687 4.951294 9.787963 6.059520 45 H 2.579348 3.930707 3.508948 8.029940 4.423303 46 H 2.771826 4.805879 4.202446 8.590550 5.102881 47 H 2.697458 4.501117 4.416716 9.468467 5.611657 48 H 3.440368 5.716516 5.412524 10.249719 6.538498 21 22 23 24 25 21 C 0.000000 22 C 1.385604 0.000000 23 C 2.407643 1.399690 0.000000 24 C 2.789221 2.426693 1.399144 0.000000 25 C 2.414380 2.789153 2.407583 1.386120 0.000000 26 C 8.005917 9.042513 8.998253 7.905003 6.702832 27 C 8.679062 9.581362 9.337981 8.132237 7.057062 28 C 10.062264 10.964676 10.698520 9.472634 8.421862 29 C 10.818378 11.820479 11.681203 10.510782 9.378508 30 C 10.293767 11.396406 11.419717 10.343399 9.121508 31 C 8.937261 10.064328 10.147809 9.122118 7.867832 32 H 7.956450 8.390007 8.114338 7.365636 6.877469 33 H 9.046709 10.005012 10.067357 9.182643 8.135277 34 H 5.091864 5.978480 5.818444 4.709386 3.527080 35 H 6.793371 8.061462 8.385731 7.534689 6.162452 36 H 2.942679 4.262026 5.272436 5.281493 4.281279 37 H 1.084400 2.133415 3.385705 3.873385 3.401959 38 H 2.146867 1.083863 2.157564 3.408464 3.872991 39 H 3.873197 3.408574 2.157005 1.083984 2.147647 40 H 3.395668 3.872704 3.390763 2.142448 1.083567 41 H 8.239271 9.026643 8.651323 7.392839 6.419504 42 H 11.896385 12.887343 12.720064 11.529998 10.419647 43 H 11.021321 12.176133 12.282805 11.252827 9.998196 44 H 6.996759 8.149099 8.469510 7.717640 6.493517 45 H 5.341527 6.428997 6.724632 6.024319 4.851602 46 H 6.461642 7.448787 7.319150 6.159441 4.927954 47 H 6.817034 7.974601 8.117458 7.144911 5.828530 48 H 7.844131 8.946269 8.938106 7.824683 6.542602 26 27 28 29 30 26 C 0.000000 27 C 1.393745 0.000000 28 C 2.405802 1.385315 0.000000 29 C 2.825194 2.428893 1.384955 0.000000 30 C 2.443014 2.785971 2.380757 1.390396 0.000000 31 C 1.394879 2.378962 2.720519 2.394056 1.384307 32 H 5.560093 5.493193 6.270864 7.038355 7.091715 33 H 3.049506 3.542938 3.917771 3.899540 3.445988 34 H 3.196786 3.609133 4.993482 5.876975 5.634952 35 H 2.758359 4.040055 4.998583 5.055590 4.099369 36 H 7.296751 8.316143 9.604961 10.031128 9.209314 37 H 8.304517 9.118369 10.487188 11.128917 10.479975 38 H 10.013808 10.597468 11.981659 12.807331 12.337538 39 H 8.132109 8.174913 9.462267 10.593223 10.567459 40 H 5.898456 6.137896 7.480963 8.486507 8.320526 41 H 2.146021 1.081635 2.146006 3.402901 3.867499 42 H 3.908176 3.404859 2.147675 1.083164 2.162239 43 H 3.410118 3.868866 3.377295 2.162218 1.083387 44 H 2.752547 3.992765 4.928324 4.987565 4.058903 45 H 3.461365 4.469179 5.690110 6.121652 5.430961 46 H 3.332361 3.678372 4.770635 5.476078 5.248277 47 H 4.010161 4.742948 5.666676 5.989865 5.425476 48 H 2.668718 3.205787 3.956585 4.270835 3.875579 31 32 33 34 35 31 C 0.000000 32 H 6.400263 0.000000 33 H 2.983899 4.162714 0.000000 34 H 4.434797 5.024639 4.939264 0.000000 35 H 2.823756 7.125610 4.718115 3.491082 0.000000 36 H 7.845851 8.834921 8.537943 5.235773 5.212385 37 H 9.101314 8.414125 9.218338 5.622315 6.806239 38 H 10.990826 9.136368 10.836714 6.999179 8.928238 39 H 9.422640 7.413582 9.462802 4.996003 8.072194 40 H 7.124861 6.524677 7.563084 2.752593 5.623858 41 H 3.367012 5.154951 4.125765 3.169508 4.522561 42 H 3.386796 7.796869 4.661565 6.930385 6.062879 43 H 2.135597 7.884299 3.962027 6.556524 4.572065 44 H 2.821536 5.160977 2.696426 3.633613 2.562727 45 H 4.113809 4.605233 3.796824 2.539786 3.070269 46 H 4.258949 7.389533 6.179810 2.647997 3.061400 47 H 4.432691 8.586311 6.758178 3.889268 2.512550 48 H 3.076783 7.833340 5.640606 3.743017 2.474032 36 37 38 39 40 36 H 0.000000 37 H 2.336677 0.000000 38 H 4.726988 2.457423 0.000000 39 H 6.291858 4.957327 4.303442 0.000000 40 H 4.747441 4.298072 4.956550 2.472133 0.000000 41 H 8.219329 8.790089 10.065059 7.333025 5.455642 42 H 11.095053 12.211990 13.878700 11.571674 9.507941 43 H 9.719283 11.123828 13.085496 11.529285 9.238736 44 H 5.985775 7.000058 8.945256 8.242362 6.076014 45 H 4.836224 5.447112 7.240963 6.598918 4.561364 46 H 5.816744 6.899143 8.475753 6.380684 4.040566 47 H 5.393089 7.007481 8.908466 7.555907 5.157662 48 H 6.714334 8.125841 9.936789 8.085716 5.700151 41 42 43 44 45 41 H 0.000000 42 H 4.287884 0.000000 43 H 4.950478 2.518525 0.000000 44 H 4.475556 5.984522 4.538702 0.000000 45 H 4.538527 7.176826 6.087492 1.771966 0.000000 46 H 3.517980 6.435953 6.082718 4.762032 4.411204 47 H 4.911827 6.909312 6.005912 4.906972 4.852970 48 H 3.563797 5.172067 4.573797 4.424145 4.756214 46 47 48 46 H 0.000000 47 H 1.775971 0.000000 48 H 1.774628 1.771175 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319165 0.0729741 0.0655473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4843708688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4419144446 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000118 0.000015 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3246 386. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2783 373. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002695 0.000000757 0.000002736 2 9 0.000004321 -0.000000362 -0.000002627 3 9 0.000005620 -0.000004771 -0.000006676 4 8 0.000010283 -0.000004815 0.000000264 5 7 0.000012530 0.000018029 -0.000007873 6 7 0.000004298 -0.000006142 0.000005667 7 7 -0.000002908 0.000010854 -0.000000524 8 7 -0.000004675 0.000003565 -0.000003896 9 7 0.000002386 0.000000319 -0.000006338 10 6 -0.000002304 -0.000009037 -0.000001368 11 6 0.000000569 -0.000014019 -0.000001424 12 6 -0.000006965 -0.000007793 -0.000000466 13 6 -0.000010095 0.000013975 -0.000005749 14 6 -0.000003615 -0.000004073 0.000001294 15 6 -0.000000194 0.000007555 0.000005234 16 6 0.000005644 -0.000004224 -0.000000303 17 6 -0.000010883 0.000002404 0.000001490 18 6 0.000004644 0.000004012 -0.000009196 19 6 -0.000008889 -0.000007258 0.000005046 20 6 0.000002391 -0.000001152 0.000004027 21 6 0.000000130 -0.000002582 0.000003562 22 6 0.000005051 -0.000001380 -0.000000633 23 6 0.000000693 0.000002220 -0.000007956 24 6 0.000000624 -0.000003240 0.000003693 25 6 0.000003108 0.000000607 -0.000001832 26 6 0.000002824 0.000000366 0.000003834 27 6 0.000001331 0.000000078 -0.000002931 28 6 -0.000014297 0.000005045 0.000010088 29 6 0.000002512 0.000001414 -0.000002089 30 6 0.000002451 0.000001032 0.000000672 31 6 -0.000006343 0.000001425 0.000003872 32 1 0.000003537 -0.000001914 -0.000001885 33 1 0.000006776 -0.000001137 0.000004853 34 1 -0.000002164 -0.000001363 0.000001560 35 1 -0.000000117 0.000000265 0.000002189 36 1 0.000000240 0.000001129 0.000003891 37 1 0.000001549 -0.000000453 0.000001142 38 1 -0.000000198 -0.000001287 -0.000001408 39 1 -0.000002949 -0.000002117 -0.000002128 40 1 -0.000001425 -0.000001924 -0.000001835 41 1 -0.000000744 -0.000000813 -0.000000982 42 1 -0.000002284 0.000001059 0.000001770 43 1 0.000000155 0.000001676 0.000000739 44 1 0.000000579 0.000002062 0.000001621 45 1 0.000002572 0.000001368 -0.000000209 46 1 -0.000002626 -0.000000613 -0.000000735 47 1 -0.000003290 0.000000565 0.000000585 48 1 -0.000002544 0.000000687 0.000001232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018029 RMS 0.000004755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010826 RMS 0.000002340 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 DE= 4.12D-09 DEPred=-4.04D-10 R=-1.02D+01 Trust test=-1.02D+01 RLast= 5.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00134 0.00194 0.00291 0.00476 0.00523 Eigenvalues --- 0.00735 0.00876 0.00948 0.01317 0.01379 Eigenvalues --- 0.01540 0.01815 0.01875 0.01891 0.01954 Eigenvalues --- 0.02040 0.02090 0.02119 0.02143 0.02154 Eigenvalues --- 0.02190 0.02221 0.02243 0.02296 0.02337 Eigenvalues --- 0.02351 0.02422 0.02491 0.02641 0.02775 Eigenvalues --- 0.02826 0.03235 0.03902 0.04341 0.04670 Eigenvalues --- 0.04816 0.04961 0.05280 0.05375 0.05546 Eigenvalues --- 0.05622 0.05958 0.06340 0.06748 0.07263 Eigenvalues --- 0.07929 0.08171 0.08466 0.09358 0.11346 Eigenvalues --- 0.12138 0.13303 0.14136 0.14365 0.14867 Eigenvalues --- 0.14950 0.15313 0.15391 0.15553 0.15767 Eigenvalues --- 0.15833 0.15980 0.16028 0.16112 0.17440 Eigenvalues --- 0.17558 0.18074 0.18855 0.20256 0.20504 Eigenvalues --- 0.21253 0.21785 0.22012 0.22266 0.22423 Eigenvalues --- 0.22732 0.22759 0.23137 0.23764 0.23897 Eigenvalues --- 0.24519 0.25387 0.26358 0.26937 0.27451 Eigenvalues --- 0.28434 0.28873 0.29387 0.30165 0.30779 Eigenvalues --- 0.32015 0.32571 0.33898 0.34195 0.34384 Eigenvalues --- 0.34473 0.34686 0.34791 0.35043 0.35125 Eigenvalues --- 0.35335 0.35416 0.35476 0.35500 0.35587 Eigenvalues --- 0.35711 0.35908 0.36036 0.36478 0.36918 Eigenvalues --- 0.37693 0.38646 0.39169 0.40522 0.41055 Eigenvalues --- 0.42665 0.42896 0.43884 0.44169 0.44736 Eigenvalues --- 0.45356 0.46000 0.46678 0.46993 0.47694 Eigenvalues --- 0.48087 0.48852 0.49383 0.50022 0.50796 Eigenvalues --- 0.51176 0.52291 0.53913 0.54319 0.60457 Eigenvalues --- 0.62689 0.66928 1.26094 En-DIIS/RFO-DIIS IScMMF= 0 using points: 145 144 143 142 141 RFO step: Lambda=-3.08800640D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00998 0.09997 0.01458 0.45921 0.41626 Iteration 1 RMS(Cart)= 0.00008967 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 3.27541 0.00000 0.00001 0.00000 0.00000 3.27542 R2 3.24660 0.00000 -0.00001 0.00000 -0.00001 3.24659 R3 2.55990 -0.00001 -0.00002 0.00000 -0.00002 2.55988 R4 2.54140 0.00001 0.00003 0.00000 0.00003 2.54142 R5 2.65399 0.00001 0.00004 0.00000 0.00004 2.65403 R6 1.84107 0.00000 0.00001 0.00000 0.00001 1.84108 R7 2.55556 0.00000 0.00001 0.00000 0.00001 2.55558 R8 2.54018 -0.00001 -0.00003 0.00000 -0.00003 2.54015 R9 2.73562 0.00001 0.00003 0.00000 0.00003 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46222 -0.00001 -0.00001 0.00000 -0.00001 2.46221 R14 2.60716 0.00000 0.00000 0.00000 -0.00001 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04182 -0.00001 -0.00002 0.00000 -0.00002 2.04181 R18 2.93581 0.00000 -0.00002 0.00000 -0.00002 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95521 0.00001 0.00002 0.00000 0.00002 2.95523 R22 2.88415 0.00000 -0.00002 0.00000 -0.00002 2.88413 R23 2.90173 0.00000 -0.00002 0.00000 -0.00002 2.90171 R24 2.84684 0.00000 -0.00001 0.00000 -0.00001 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00001 0.00000 0.00001 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58133 0.00001 0.00002 0.00000 0.00002 2.58135 R30 2.04048 0.00000 0.00001 0.00000 0.00001 2.04049 R31 2.78672 0.00001 0.00002 0.00000 0.00002 2.78674 R32 2.71260 0.00000 -0.00001 0.00000 0.00000 2.71260 R33 2.64607 0.00000 0.00001 0.00000 0.00001 2.64608 R34 2.64534 0.00000 0.00001 0.00000 0.00001 2.64535 R35 2.61841 0.00000 0.00000 0.00000 -0.00001 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 -0.00001 0.00000 -0.00001 2.64502 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 -0.00001 0.00000 -0.00001 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61787 0.00000 -0.00001 0.00000 -0.00001 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 -0.00001 0.00000 -0.00001 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56331 0.00000 0.00001 0.00000 0.00001 1.56332 A2 1.86069 0.00000 -0.00002 0.00000 -0.00002 1.86067 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11296 0.00000 -0.00001 0.00000 -0.00002 2.11294 A5 2.25556 0.00000 0.00001 0.00000 0.00001 2.25557 A6 1.78838 -0.00001 -0.00002 0.00000 -0.00002 1.78836 A7 1.78573 0.00000 -0.00001 0.00000 -0.00001 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00894 0.00000 0.00001 0.00000 0.00001 2.00895 A10 2.12276 0.00000 0.00001 0.00000 0.00001 2.12276 A11 2.15147 0.00000 -0.00002 0.00000 -0.00002 2.15145 A12 1.92893 0.00000 0.00001 0.00000 0.00001 1.92894 A13 2.14436 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20987 0.00000 -0.00002 0.00000 -0.00002 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86027 0.00000 -0.00002 -0.00001 -0.00003 1.86024 A18 1.93130 0.00000 0.00002 0.00000 0.00002 1.93132 A19 1.91786 0.00000 0.00001 0.00000 0.00001 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91357 0.00000 -0.00001 0.00000 -0.00001 1.91356 A22 1.92946 0.00000 -0.00002 0.00000 -0.00002 1.92945 A23 1.86963 0.00000 -0.00001 0.00000 -0.00001 1.86962 A24 1.91501 0.00000 0.00001 0.00000 0.00001 1.91502 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90808 A26 1.92750 0.00000 0.00004 0.00000 0.00004 1.92753 A27 1.94410 0.00000 0.00001 0.00000 0.00001 1.94411 A28 1.92662 0.00000 0.00001 0.00000 0.00001 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00001 1.88490 A30 1.91485 0.00000 -0.00001 0.00000 0.00000 1.91484 A31 1.90224 0.00000 -0.00001 0.00000 -0.00001 1.90223 A32 1.88995 0.00000 -0.00001 0.00000 -0.00001 1.88994 A33 1.92281 0.00000 0.00002 0.00000 0.00002 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92876 0.00000 0.00000 0.00000 0.00001 1.92877 A36 1.89869 0.00000 -0.00001 0.00000 -0.00001 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89085 0.00000 -0.00001 0.00000 -0.00001 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14638 0.00000 -0.00002 0.00000 -0.00002 2.14636 A41 2.15194 0.00000 0.00002 0.00000 0.00002 2.15196 A42 1.92596 0.00000 -0.00001 0.00000 -0.00001 1.92595 A43 2.10973 0.00000 0.00002 0.00000 0.00002 2.10975 A44 2.24728 0.00000 -0.00001 0.00000 -0.00001 2.24727 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08174 0.00000 0.00001 0.00000 0.00001 2.08175 A47 2.20846 0.00000 -0.00002 0.00000 -0.00002 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10027 0.00000 0.00001 0.00000 0.00001 2.10028 A53 2.07646 0.00000 -0.00001 0.00000 -0.00001 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09924 0.00000 -0.00001 0.00000 -0.00001 2.09923 A56 2.09596 0.00000 0.00001 0.00000 0.00001 2.09597 A57 2.09186 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09845 0.00000 0.00001 0.00000 0.00001 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09569 0.00000 0.00001 0.00000 0.00001 2.09570 A62 2.09959 0.00000 -0.00001 0.00000 -0.00001 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09922 0.00000 0.00001 0.00000 0.00001 2.09923 A67 2.13977 0.00000 -0.00001 0.00000 -0.00001 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 -0.00001 0.00000 -0.00001 2.09304 A70 2.08882 0.00000 0.00001 0.00000 0.00001 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06893 0.00000 -0.00001 0.00000 -0.00001 2.06892 A73 2.07604 0.00000 -0.00001 0.00000 -0.00001 2.07603 A74 2.13821 0.00000 0.00002 0.00000 0.00002 2.13823 A75 2.06203 0.00000 -0.00001 0.00000 -0.00001 2.06202 A76 2.10251 0.00000 0.00002 0.00000 0.00002 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 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-0.02882 0.00000 -0.00002 0.00000 -0.00002 -0.02884 D49 -3.13851 0.00000 -0.00001 0.00000 -0.00001 -3.13851 D50 2.04345 0.00000 -0.00004 0.00000 -0.00004 2.04341 D51 -1.06623 0.00000 -0.00003 0.00000 -0.00003 -1.06626 D52 -2.13106 0.00000 -0.00001 0.00000 -0.00001 -2.13107 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00699 0.00000 0.00002 0.00000 0.00001 1.00700 D55 3.10347 0.00000 0.00002 0.00000 0.00001 3.10348 D56 -1.08917 0.00000 0.00000 0.00000 0.00000 -1.08917 D57 -1.13158 0.00000 0.00000 0.00000 0.00000 -1.13158 D58 0.96490 0.00000 0.00000 0.00000 0.00000 0.96490 D59 3.05544 0.00000 -0.00001 0.00000 -0.00001 3.05543 D60 3.08494 0.00000 0.00002 0.00000 0.00002 3.08497 D61 -1.10176 0.00000 0.00002 0.00000 0.00002 -1.10174 D62 0.98878 0.00000 0.00001 0.00000 0.00001 0.98879 D63 2.36961 0.00000 0.00004 -0.00002 0.00003 2.36964 D64 -0.78757 0.00000 0.00006 -0.00001 0.00005 -0.78752 D65 -1.76467 0.00000 0.00006 -0.00002 0.00004 -1.76463 D66 1.36134 0.00000 0.00008 -0.00001 0.00007 1.36141 D67 0.30958 0.00000 0.00004 -0.00002 0.00003 0.30961 D68 -2.84760 0.00000 0.00006 -0.00001 0.00005 -2.84755 D69 -0.01465 0.00000 0.00000 0.00000 0.00000 -0.01465 D70 3.13761 0.00000 0.00004 0.00000 0.00004 3.13765 D71 3.10442 0.00000 0.00001 0.00000 0.00001 3.10443 D72 -0.02651 0.00000 0.00005 0.00000 0.00005 -0.02645 D73 2.83184 0.00000 0.00012 0.00000 0.00012 2.83196 D74 -0.30749 0.00000 0.00007 0.00000 0.00007 -0.30742 D75 -0.32090 0.00000 0.00008 0.00000 0.00008 -0.32082 D76 2.82295 0.00000 0.00003 0.00000 0.00003 2.82298 D77 3.13262 0.00000 -0.00005 0.00000 -0.00005 3.13257 D78 -0.02753 0.00000 -0.00004 0.00000 -0.00004 -0.02757 D79 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D80 3.11182 0.00000 0.00001 0.00000 0.00001 3.11183 D81 -3.13628 0.00000 0.00007 0.00000 0.00007 -3.13621 D82 -0.00113 0.00000 0.00002 0.00000 0.00001 -0.00112 D83 0.00752 0.00000 0.00002 0.00000 0.00002 0.00755 D84 -3.14051 0.00000 -0.00003 0.00000 -0.00003 -3.14054 D85 0.00730 0.00000 -0.00001 0.00000 -0.00002 0.00728 D86 3.13919 0.00000 0.00002 0.00000 0.00002 3.13920 D87 -3.11599 0.00000 -0.00003 0.00000 -0.00003 -3.11601 D88 0.01590 0.00000 0.00001 0.00000 0.00001 0.01591 D89 3.13796 0.00000 0.00003 0.00000 0.00003 3.13799 D90 0.00040 0.00000 0.00001 0.00000 0.00002 0.00041 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D92 -3.13151 0.00000 -0.00002 0.00000 -0.00002 -3.13153 D93 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D94 0.00314 0.00000 0.00001 0.00000 0.00001 0.00315 D95 -0.00403 0.00000 0.00001 0.00000 0.00001 -0.00402 D96 3.14070 0.00000 0.00002 0.00000 0.00003 3.14073 D97 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 D98 -3.13512 0.00000 0.00003 0.00000 0.00003 -3.13509 D99 3.13846 0.00000 -0.00004 0.00000 -0.00004 3.13841 D100 0.00333 0.00000 0.00001 0.00000 0.00001 0.00334 D101 -3.10967 0.00000 0.00003 0.00001 0.00004 -3.10963 D102 0.02714 0.00000 0.00004 0.00000 0.00004 0.02718 D103 0.00173 0.00000 0.00002 0.00000 0.00002 0.00175 D104 3.13854 0.00000 0.00003 0.00000 0.00003 3.13857 D105 -0.02211 0.00000 -0.00006 0.00000 -0.00006 -0.02217 D106 3.10876 0.00000 -0.00007 -0.00001 -0.00007 3.10869 D107 -3.13275 0.00000 -0.00004 0.00000 -0.00005 -3.13280 D108 -0.00188 0.00000 -0.00005 -0.00001 -0.00006 -0.00194 D109 3.13913 0.00000 0.00005 0.00000 0.00005 3.13918 D110 -0.00045 0.00000 0.00003 0.00000 0.00003 -0.00042 D111 0.00235 0.00000 0.00004 0.00000 0.00004 0.00240 D112 -3.13723 0.00000 0.00002 0.00000 0.00003 -3.13720 D113 -3.14037 0.00000 -0.00006 0.00000 -0.00007 -3.14043 D114 0.00065 0.00000 -0.00004 0.00000 -0.00004 0.00061 D115 -0.00079 0.00000 -0.00004 0.00000 -0.00005 -0.00084 D116 3.14023 0.00000 -0.00002 0.00000 -0.00002 3.14021 D117 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D118 3.14113 0.00000 0.00003 0.00000 0.00003 3.14116 D119 -3.14033 0.00000 -0.00002 0.00000 -0.00002 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00001 0.00013 D121 3.13174 0.00000 0.00003 0.00000 0.00003 3.13177 D122 0.00068 0.00000 0.00004 0.00000 0.00004 0.00072 D123 -0.00874 0.00000 0.00001 0.00000 0.00001 -0.00873 D124 -3.13980 0.00000 0.00002 0.00000 0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000429 0.000006 NO RMS Displacement 0.000090 0.000004 NO Predicted change in Energy=-4.582088D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992895 7.927663 6.677173 2 9 0 -2.007196 10.812270 2.835650 3 9 0 2.411862 9.469689 -0.000254 4 8 0 1.072975 8.393465 4.471029 5 7 0 1.117275 11.169559 5.084531 6 7 0 2.151537 10.906417 5.915144 7 7 0 2.699992 12.550436 4.462654 8 7 0 -0.511367 7.358182 6.486188 9 7 0 3.789805 4.282002 11.978651 10 6 0 3.071482 11.759023 5.503682 11 6 0 1.464438 12.145004 4.227308 12 6 0 -0.104927 10.396120 5.145236 13 6 0 -0.064519 9.169015 4.193335 14 6 0 -1.365197 8.319378 4.372087 15 6 0 -1.373690 7.104161 3.433479 16 6 0 -1.499358 7.859264 5.800293 17 6 0 -2.209245 7.235687 8.040498 18 6 0 -0.890926 7.007135 7.765299 19 6 0 2.997880 4.744357 11.268478 20 6 0 0.109714 6.429046 8.681384 21 6 0 -0.108352 6.398570 10.064209 22 6 0 0.832868 5.843747 10.916361 23 6 0 2.017548 5.316279 10.389643 24 6 0 2.251303 5.348997 9.010557 25 6 0 1.300624 5.902648 8.167342 26 6 0 0.062350 9.652415 2.751265 27 6 0 1.187876 9.325571 1.997015 28 6 0 1.313109 9.799843 0.701458 29 6 0 0.352738 10.600412 0.105754 30 6 0 -0.775805 10.932645 0.846841 31 6 0 -0.899425 10.457753 2.141254 32 1 0 4.042442 11.816313 5.975017 33 1 0 0.795224 12.524340 3.468567 34 1 0 0.904879 7.946734 5.320352 35 1 0 -2.219831 8.956927 4.135766 36 1 0 -2.757751 7.022077 8.945724 37 1 0 -1.011518 6.825729 10.485813 38 1 0 0.658302 5.825625 11.985920 39 1 0 3.170024 4.940490 8.605475 40 1 0 1.475439 5.924303 7.098187 41 1 0 1.961235 8.705600 2.430009 42 1 0 0.485222 10.953993 -0.909464 43 1 0 -1.559172 11.555899 0.432574 44 1 0 -0.946194 11.045200 4.900546 45 1 0 -0.210445 10.061406 6.177525 46 1 0 -0.494456 6.482331 3.614602 47 1 0 -2.270245 6.502727 3.599897 48 1 0 -1.364993 7.426562 2.389902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904065 0.000000 3 F 8.727960 5.419682 0.000000 4 O 4.649230 4.244117 4.789911 0.000000 5 N 5.471736 3.866192 5.515483 2.843421 0.000000 6 N 5.993233 5.175636 6.092938 3.092522 1.352353 7 N 7.660488 5.275034 5.430615 4.464041 2.190558 8 N 2.553187 5.243534 7.421432 2.764564 4.375352 9 N 9.348878 12.642946 13.126500 8.980517 10.104937 10 C 7.268635 5.814439 5.997455 4.048134 2.083765 11 C 6.607240 3.970533 5.091876 3.779773 1.344190 12 C 4.096397 3.020926 5.802462 2.419222 1.447643 13 C 4.035566 2.884023 4.879453 1.404451 2.488583 14 C 2.848905 2.997884 5.891245 2.441303 3.846267 15 C 3.717732 3.809041 5.631754 2.953808 5.045626 16 C 1.733277 4.215122 7.178960 2.944352 4.279853 17 C 1.718020 6.318481 9.539345 4.985431 5.939598 18 C 2.539619 6.326654 8.790700 4.078116 5.342767 19 C 8.191636 11.531823 12.233417 7.951513 9.113786 20 C 3.986088 7.607008 9.482418 4.744882 6.035312 21 C 4.704330 8.679771 10.820198 6.054651 7.004405 22 C 6.078642 9.902024 11.610907 6.935490 7.902873 23 C 6.760642 10.171887 11.196261 6.737305 7.950823 24 C 6.292520 9.279636 9.909621 5.591472 7.111866 25 C 4.975499 7.966994 8.981551 4.463039 6.105545 26 C 5.265173 2.373900 3.622769 2.358794 2.976361 27 C 6.429375 3.622439 2.346912 2.646275 3.596948 28 C 7.599730 4.074827 1.344864 4.030537 4.596281 29 C 7.843494 3.614762 2.351545 4.944187 5.069188 30 C 6.923740 2.342259 3.608190 4.795848 4.647354 31 C 5.599869 1.354631 4.065335 3.685037 3.638218 32 H 8.069113 6.889256 6.623390 4.774474 3.125357 33 H 6.765681 3.344447 4.896645 4.259836 2.133188 34 H 4.127222 4.781759 5.735786 0.974256 3.238413 35 H 2.848819 2.275480 6.230744 3.357448 4.114872 36 H 2.453915 7.229238 10.618202 6.047979 6.864855 37 H 4.432363 8.683828 11.343177 6.555954 7.250825 38 H 6.777359 10.756345 12.650002 7.952317 8.740564 39 H 7.114992 9.724828 9.754333 5.780509 7.443931 40 H 4.914948 7.361399 7.989651 3.627768 5.629903 41 H 6.571681 4.511214 2.587098 2.247709 3.718850 42 H 8.877670 4.500901 2.596490 5.987609 6.031081 43 H 7.363062 2.555090 4.506521 5.765267 5.380830 44 H 4.130911 2.333190 6.146269 3.360540 2.075385 45 H 3.541827 3.867847 6.737328 2.709488 2.045844 46 H 4.208387 4.652259 5.517081 2.615862 5.169958 47 H 3.467318 4.384681 6.609544 3.938385 5.954725 48 H 4.613227 3.474785 4.914453 3.348086 5.237624 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472932 6.431719 0.000000 9 N 9.128686 11.226972 7.624311 0.000000 10 C 1.320052 1.359440 5.759299 9.917009 0.000000 11 C 2.203405 1.321498 5.649779 11.283503 2.088229 12 C 2.438194 3.602022 3.345506 9.962276 3.474991 13 C 3.300621 4.375964 2.955666 9.967440 4.273131 14 C 4.630466 5.868204 2.474337 10.036646 5.726760 15 C 5.748307 6.878662 3.182320 10.375270 6.761141 16 C 4.756824 6.436685 1.302943 8.885052 6.015703 17 C 6.083404 8.071439 2.305141 7.760277 7.401491 18 C 5.280535 7.384466 1.379647 6.862064 6.587566 19 C 8.206428 10.360639 6.482067 1.159855 9.079858 20 C 5.645173 7.872652 2.463316 5.387470 6.875938 21 C 6.530124 8.781211 3.726327 4.831209 7.722966 22 C 7.237519 9.492953 4.871029 3.508701 8.324601 23 C 7.161615 9.376990 5.079541 2.595298 8.154283 24 C 6.362110 8.529095 4.247542 3.509281 7.352503 25 C 5.552850 7.737960 2.868478 4.832038 6.672941 26 C 3.993414 4.276042 4.420668 11.308401 4.590041 27 C 4.333527 4.331932 5.187554 11.482190 4.665445 28 C 5.395367 4.861667 6.538617 12.796705 5.476460 29 C 6.089198 5.319283 7.208930 13.881694 6.153989 30 C 5.853009 5.269963 6.681987 13.747474 6.096776 31 C 4.873594 4.766972 5.351297 12.526099 5.363518 32 H 2.099290 2.151360 6.393231 9.637079 1.080834 33 H 3.231563 2.148728 6.123920 12.219868 3.147817 34 H 3.266137 5.015192 1.926478 8.129330 4.388773 35 H 5.106423 6.101214 3.316522 10.930760 6.141736 36 H 6.955114 8.969259 3.347913 7.718623 8.262340 37 H 6.895502 9.100880 4.065791 5.634875 8.113563 38 H 8.055962 10.295198 5.827857 3.491294 9.113071 39 H 6.623252 8.677279 4.887663 3.492285 7.491543 40 H 5.165090 7.235413 2.525461 5.645562 6.255698 41 H 4.126254 4.411368 4.937801 10.681220 4.472528 42 H 7.025250 6.026067 8.283641 14.884194 6.961699 43 H 6.652050 5.947363 7.440763 14.657183 6.870251 44 H 3.262608 3.968899 4.037008 10.875206 4.124929 45 H 2.522270 4.196033 2.737379 9.113538 3.755930 46 H 5.645024 6.909818 3.002233 9.651614 6.642892 47 H 6.656201 7.875429 3.486564 10.576358 7.732211 48 H 6.074760 6.861085 4.184843 11.331563 6.938887 11 12 13 14 15 11 C 0.000000 12 C 2.522715 0.000000 13 C 3.345949 1.553556 0.000000 14 C 4.760589 2.549293 1.563841 0.000000 15 C 5.839112 3.921335 2.560260 1.535516 0.000000 16 C 5.442971 2.968026 2.521215 1.506478 2.487525 17 C 7.220648 4.774833 4.810225 3.917147 4.684024 18 C 6.668044 4.355198 4.256242 3.668897 4.359719 19 C 10.329525 8.891790 8.888955 8.909401 9.277204 20 C 7.371991 5.318656 5.261214 4.931406 5.495160 21 C 8.340538 6.338511 6.491875 6.137541 6.787159 22 C 9.211306 7.410091 7.553925 7.334014 7.902599 23 C 9.214759 7.603518 7.587674 7.528117 7.942621 24 C 8.347714 6.779821 6.569718 6.589206 6.879315 25 C 7.383610 5.594639 5.322170 5.229832 5.568218 26 C 3.218315 2.512405 1.526218 2.538099 3.003535 27 C 3.605537 3.567732 2.533145 3.629266 3.682351 28 C 4.237251 4.702503 3.806443 4.778977 4.685032 29 C 4.539697 5.064343 4.351014 5.133811 5.126215 30 C 4.232736 4.383393 3.849070 4.427630 4.658911 31 C 3.575792 3.107883 2.562997 3.125093 3.625100 32 H 3.131873 4.461631 5.200933 6.636301 7.615660 33 H 1.080477 2.854962 3.538736 4.813052 5.838130 34 H 4.374165 2.655158 1.924544 2.488235 3.076052 35 H 4.872991 2.750114 2.166487 1.092115 2.154508 36 H 8.144612 5.732831 5.869245 4.953821 5.683943 37 H 8.578691 6.487786 6.781082 6.303469 7.067115 38 H 10.038947 8.262379 8.510294 8.263402 8.883012 39 H 8.601301 7.243097 6.914453 7.064466 7.216395 40 H 6.851218 5.129203 4.619285 4.608386 4.789540 41 H 3.912363 3.807800 2.725390 3.871174 3.833182 42 H 5.363189 6.108919 5.433868 6.185469 6.094088 43 H 4.887665 5.066468 4.698354 5.102201 5.371946 44 H 2.733855 1.090371 2.190335 2.808013 4.226917 45 H 3.309072 1.090316 2.180520 2.761833 4.198598 46 H 6.023166 4.220464 2.781734 2.169496 1.092030 47 H 6.795350 4.715420 3.510909 2.171546 1.092350 48 H 5.800468 4.242394 2.824844 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734911 6.613678 5.702213 0.000000 20 C 3.596571 2.537514 1.474679 4.227616 0.000000 21 C 4.716938 3.034785 2.503549 3.719592 1.400245 22 C 5.972917 4.411637 3.775464 2.453553 2.420878 23 C 6.316449 5.202728 4.266778 1.435444 2.792172 24 C 5.538474 4.939342 3.764796 2.453808 2.421005 25 C 4.155859 3.756629 2.486849 3.720129 1.399857 26 C 3.866639 6.243133 5.748634 10.259108 6.749717 27 C 4.882234 7.240976 6.555125 10.498746 7.364312 28 C 6.137910 8.534833 7.909162 11.834623 8.745836 29 C 6.585737 8.991401 8.551431 12.880084 9.539434 30 C 5.874171 8.214070 7.955372 12.694334 9.080012 31 C 4.527763 6.848242 6.598236 11.451554 7.747396 32 H 6.811778 8.020719 7.118386 8.895189 7.198154 33 H 5.697806 7.609155 7.193369 11.234698 8.049596 34 H 2.453232 4.195539 3.175772 7.072204 3.772559 35 H 2.120047 4.267285 4.329110 9.790089 5.699089 36 H 3.489723 1.079778 2.208769 6.611391 2.940054 37 H 4.822891 2.753576 2.729221 4.584752 2.161130 38 H 6.859531 5.077150 4.648625 2.675349 3.403678 39 H 6.179920 5.875684 4.633382 2.675759 3.403976 40 H 3.778627 4.023006 2.686494 4.593628 2.150926 41 H 4.904162 7.143608 6.283703 9.740873 6.905832 42 H 7.650931 10.059213 9.629277 13.898751 10.611339 43 H 6.517752 8.773103 8.654864 13.586046 9.854576 44 H 3.356445 5.095781 4.951347 9.788100 6.059585 45 H 2.579347 3.930720 3.508939 8.030078 4.423331 46 H 2.771825 4.805892 4.202486 8.590621 5.102954 47 H 2.697444 4.501099 4.416733 9.468482 5.611698 48 H 3.440356 5.716505 5.412537 10.249780 6.538543 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407636 1.399686 0.000000 24 C 2.789223 2.426690 1.399139 0.000000 25 C 2.414386 2.789153 2.407577 1.386121 0.000000 26 C 8.005986 9.042592 8.998316 7.905041 6.702833 27 C 8.679122 9.581433 9.338039 8.132268 7.057056 28 C 10.062322 10.964742 10.698574 9.472664 8.421858 29 C 10.818452 11.820559 11.681268 10.510824 9.378522 30 C 10.293843 11.396489 11.419783 10.343441 9.121522 31 C 8.937336 10.064413 10.147877 9.122160 7.867841 32 H 7.956288 8.389862 8.114158 7.365382 6.877157 33 H 9.046767 10.005068 10.067348 9.182558 8.135153 34 H 5.091918 5.978550 5.818508 4.709427 3.527074 35 H 6.793378 8.061473 8.385742 7.534706 6.162453 36 H 2.942632 4.261974 5.272393 5.281479 4.281285 37 H 1.084400 2.133406 3.385695 3.873386 3.401968 38 H 2.146858 1.083863 2.157565 3.408462 3.872990 39 H 3.873197 3.408572 2.157005 1.083982 2.147641 40 H 3.395675 3.872704 3.390760 2.142451 1.083569 41 H 8.239332 9.026715 8.651383 7.392870 6.419496 42 H 11.896458 12.887421 12.720127 11.530040 10.419662 43 H 11.021402 12.176220 12.282874 11.252873 9.998215 44 H 6.996897 8.149246 8.469621 7.717701 6.493534 45 H 5.341639 6.429131 6.724739 6.024373 4.851594 46 H 6.461696 7.448843 7.319222 6.159542 4.928061 47 H 6.817035 7.974598 8.117479 7.144979 5.828615 48 H 7.844164 8.946307 8.938161 7.824765 6.542678 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443014 2.785970 2.380744 1.390395 0.000000 31 C 1.394881 2.378963 2.720508 2.394060 1.384308 32 H 5.560231 5.493346 6.271031 7.038507 7.091866 33 H 3.049521 3.542847 3.917650 3.899462 3.446022 34 H 3.196782 3.609134 4.993480 5.876981 5.634950 35 H 2.758423 4.040126 4.998664 5.055704 4.099475 36 H 7.296778 8.316165 9.604988 10.031186 9.209373 37 H 8.304613 9.118456 10.487271 11.129019 10.480081 38 H 10.013908 10.597561 11.981747 12.807432 12.337642 39 H 8.132137 8.174936 9.462289 10.593256 10.567491 40 H 5.898422 6.137856 7.480929 8.486494 8.320512 41 H 2.146027 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162233 43 H 3.410118 3.868864 3.377282 2.162213 1.083387 44 H 2.752530 3.992727 4.928256 4.987493 4.058845 45 H 3.461351 4.469163 5.690074 6.121610 5.430919 46 H 3.332389 3.678429 4.770701 5.476161 5.248328 47 H 4.010201 4.743024 5.666776 5.990000 5.425573 48 H 2.668766 3.205890 3.956708 4.270979 3.875668 31 32 33 34 35 31 C 0.000000 32 H 6.400428 0.000000 33 H 2.984021 4.162694 0.000000 34 H 4.434793 5.024592 4.939191 0.000000 35 H 2.823832 7.125657 4.718277 3.491067 0.000000 36 H 7.845894 8.834728 8.538019 5.235758 5.212360 37 H 9.101419 8.414020 9.218472 5.622385 6.806257 38 H 10.990932 9.136285 10.836828 6.999264 8.928249 39 H 9.422672 7.413323 9.462678 4.996040 8.072212 40 H 7.124840 6.524323 7.562892 2.752538 5.623858 41 H 3.367016 5.155098 4.125647 3.169519 4.522619 42 H 3.386795 7.797018 4.661464 6.930391 6.062996 43 H 2.135598 7.884451 3.962109 6.556523 4.572171 44 H 2.821520 5.160969 2.696471 3.633621 2.562796 45 H 4.113791 4.605188 3.796823 2.539789 3.070226 46 H 4.258959 7.389611 6.179844 2.648055 3.061397 47 H 4.432721 8.586350 6.758267 3.889284 2.512528 48 H 3.076800 7.833474 5.640691 3.743052 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336612 0.000000 38 H 4.726913 2.457403 0.000000 39 H 6.291842 4.957327 4.303443 0.000000 40 H 4.747462 4.298085 4.956550 2.472128 0.000000 41 H 8.219344 8.790174 10.065154 7.333048 5.455594 42 H 11.095114 12.212089 13.878798 11.571708 9.507933 43 H 9.719354 11.123940 13.085604 11.529320 9.238731 44 H 5.985877 7.000244 8.945441 8.242404 6.075980 45 H 4.836239 5.447263 7.241134 6.598961 4.561299 46 H 5.816759 6.899189 8.475794 6.380791 4.040699 47 H 5.393074 7.007465 8.908437 7.555985 5.157787 48 H 6.714326 8.125867 9.936815 8.085807 5.700245 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518513 0.000000 44 H 4.475536 5.984437 4.538648 0.000000 45 H 4.538533 7.176773 6.087449 1.771964 0.000000 46 H 3.518040 6.436047 6.082764 4.762089 4.411237 47 H 4.911895 6.909464 6.006006 4.907021 4.852952 48 H 3.563894 5.172222 4.573867 4.424168 4.756204 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319162 0.0729739 0.0655468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4791387353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4366826209 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000016 -0.000020 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2932 913. DSYEVD-2 returned Info= 624 IAlg= 4 N= 554 NDim= 554 NE2= 708097 trying DSYEV. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000276 0.000001930 0.000001331 2 9 0.000000574 0.000001727 0.000001067 3 9 -0.000001023 -0.000000646 -0.000000948 4 8 -0.000000192 -0.000000268 -0.000000013 5 7 0.000001245 -0.000000266 -0.000000228 6 7 0.000002021 -0.000001523 -0.000000438 7 7 0.000002808 -0.000001314 -0.000000119 8 7 0.000000141 -0.000000004 0.000000135 9 7 0.000000043 -0.000003347 -0.000001383 10 6 0.000001892 -0.000001498 -0.000000763 11 6 0.000001513 -0.000000921 0.000000125 12 6 0.000000232 -0.000000183 0.000000500 13 6 -0.000000366 0.000001041 -0.000000171 14 6 -0.000000533 0.000001364 0.000000706 15 6 -0.000001534 0.000001578 0.000000680 16 6 -0.000000530 0.000001191 0.000000468 17 6 0.000000301 0.000000904 0.000000583 18 6 -0.000000305 0.000000752 0.000000810 19 6 -0.000000215 -0.000002202 -0.000002532 20 6 -0.000000056 -0.000000275 -0.000000256 21 6 0.000000205 -0.000000156 -0.000000731 22 6 0.000001112 -0.000001443 -0.000000364 23 6 -0.000000467 -0.000001597 -0.000000716 24 6 -0.000000353 -0.000001994 -0.000001007 25 6 -0.000000973 -0.000000766 -0.000000654 26 6 -0.000000356 0.000000428 0.000000650 27 6 -0.000000447 -0.000000055 -0.000000586 28 6 -0.000001743 0.000000210 0.000000353 29 6 -0.000000736 0.000000624 0.000000114 30 6 -0.000000175 0.000001353 0.000000516 31 6 -0.000000697 0.000001738 0.000000983 32 1 0.000002262 -0.000002424 -0.000001024 33 1 0.000001556 0.000000007 0.000000344 34 1 -0.000000356 -0.000000632 -0.000000268 35 1 -0.000000166 0.000002012 0.000001005 36 1 0.000000485 0.000001490 0.000000906 37 1 0.000000981 0.000000110 0.000000194 38 1 0.000000923 -0.000001139 -0.000000615 39 1 -0.000001096 -0.000002135 -0.000001578 40 1 -0.000001018 -0.000000940 -0.000000853 41 1 -0.000001025 -0.000000649 -0.000000673 42 1 -0.000001111 0.000000792 0.000000331 43 1 -0.000000024 0.000001872 0.000001174 44 1 0.000001516 0.000000922 0.000001006 45 1 0.000001432 0.000000220 0.000000518 46 1 -0.000002003 0.000000652 0.000000025 47 1 -0.000002071 0.000001900 0.000000783 48 1 -0.000001946 0.000001559 0.000000615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003347 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001064 RMS 0.000000182 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 DE= -4.58D-09 DEPred=-4.58D-09 R= 1.00D+00 Trust test= 1.00D+00 RLast= 4.91D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00184 0.00218 0.00377 0.00528 Eigenvalues --- 0.00818 0.00900 0.00976 0.01290 0.01474 Eigenvalues --- 0.01656 0.01708 0.01835 0.01895 0.01961 Eigenvalues --- 0.02001 0.02077 0.02101 0.02120 0.02151 Eigenvalues --- 0.02202 0.02218 0.02222 0.02282 0.02326 Eigenvalues --- 0.02357 0.02387 0.02439 0.02635 0.02705 Eigenvalues --- 0.02764 0.03128 0.03548 0.04111 0.04875 Eigenvalues --- 0.04952 0.05025 0.05297 0.05443 0.05585 Eigenvalues --- 0.05850 0.05923 0.06098 0.06843 0.07570 Eigenvalues --- 0.07904 0.08322 0.08907 0.09523 0.11434 Eigenvalues --- 0.12130 0.12841 0.13606 0.14365 0.14764 Eigenvalues --- 0.14986 0.15126 0.15348 0.15497 0.15840 Eigenvalues --- 0.15936 0.16000 0.16042 0.16279 0.17061 Eigenvalues --- 0.17884 0.18508 0.19239 0.20155 0.20849 Eigenvalues --- 0.20933 0.21699 0.22055 0.22462 0.22556 Eigenvalues --- 0.22707 0.23203 0.23356 0.23761 0.24442 Eigenvalues --- 0.24697 0.25153 0.26335 0.27275 0.28304 Eigenvalues --- 0.28474 0.29400 0.29971 0.30381 0.31241 Eigenvalues --- 0.32057 0.32889 0.33741 0.34155 0.34377 Eigenvalues --- 0.34531 0.34641 0.34860 0.34983 0.35179 Eigenvalues --- 0.35238 0.35447 0.35497 0.35573 0.35605 Eigenvalues --- 0.35838 0.35884 0.36363 0.36414 0.36707 Eigenvalues --- 0.37198 0.38692 0.39580 0.40236 0.41184 Eigenvalues --- 0.41681 0.43378 0.44067 0.44331 0.44603 Eigenvalues --- 0.45993 0.46176 0.46793 0.47360 0.48188 Eigenvalues --- 0.48626 0.48987 0.49621 0.50225 0.50797 Eigenvalues --- 0.51530 0.52337 0.54151 0.54826 0.60129 Eigenvalues --- 0.62807 0.67049 1.25585 Eigenvalue 1 is 1.57D-07 Eigenvector: D13 D52 D12 D14 D9 1 0.25043 0.22882 0.22367 0.20319 -0.20125 D50 D33 D65 D15 D34 1 0.19147 0.17684 -0.17438 0.17212 0.16868 En-DIIS/RFO-DIIS IScMMF= 0 using points: 146 145 144 143 142 RFO step: Lambda=-1.62806145D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.55583 0.00726 0.05285 0.00589 0.37817 Iteration 1 RMS(Cart)= 0.00002833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54142 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.252959D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992889 7.927677 6.677179 2 9 0 -2.007184 10.812270 2.835654 3 9 0 2.411877 9.469681 -0.000243 4 8 0 1.072984 8.393461 4.471036 5 7 0 1.117272 11.169575 5.084517 6 7 0 2.151567 10.906435 5.915090 7 7 0 2.699944 12.550492 4.462613 8 7 0 -0.511365 7.358177 6.486193 9 7 0 3.789785 4.281971 11.978657 10 6 0 3.071482 11.759066 5.503614 11 6 0 1.464389 12.145042 4.227302 12 6 0 -0.104916 10.396116 5.145247 13 6 0 -0.064509 9.169015 4.193343 14 6 0 -1.365189 8.319382 4.372094 15 6 0 -1.373687 7.104164 3.433487 16 6 0 -1.499354 7.859267 5.800299 17 6 0 -2.209245 7.235690 8.040502 18 6 0 -0.890927 7.007132 7.765304 19 6 0 2.997868 4.744331 11.268479 20 6 0 0.109709 6.429036 8.681388 21 6 0 -0.108357 6.398562 10.064213 22 6 0 0.832861 5.843733 10.916365 23 6 0 2.017537 5.316259 10.389645 24 6 0 2.251292 5.348975 9.010560 25 6 0 1.300615 5.902631 8.167345 26 6 0 0.062362 9.652416 2.751273 27 6 0 1.187889 9.325570 1.997025 28 6 0 1.313123 9.799838 0.701468 29 6 0 0.352751 10.600403 0.105759 30 6 0 -0.775792 10.932638 0.846845 31 6 0 -0.899413 10.457752 2.141260 32 1 0 4.042459 11.816364 5.974916 33 1 0 0.795141 12.524382 3.468592 34 1 0 0.904884 7.946722 5.320354 35 1 0 -2.219819 8.956936 4.135770 36 1 0 -2.757752 7.022083 8.945727 37 1 0 -1.011521 6.825726 10.485816 38 1 0 0.658296 5.825611 11.985924 39 1 0 3.170010 4.940463 8.605478 40 1 0 1.475430 5.924285 7.098191 41 1 0 1.961249 8.705600 2.430021 42 1 0 0.485234 10.953979 -0.909460 43 1 0 -1.559159 11.555889 0.432574 44 1 0 -0.946197 11.045186 4.900576 45 1 0 -0.210407 10.061397 6.177538 46 1 0 -0.494459 6.482327 3.614615 47 1 0 -2.270247 6.502737 3.599903 48 1 0 -1.364984 7.426563 2.389910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904061 0.000000 3 F 8.727958 5.419683 0.000000 4 O 4.649230 4.244119 4.789908 0.000000 5 N 5.471737 3.866171 5.515472 2.843436 0.000000 6 N 5.993264 5.175616 6.092880 3.092519 1.352354 7 N 7.660488 5.274985 5.430605 4.464076 2.190559 8 N 2.553187 5.243536 7.421432 2.764567 4.375375 9 N 9.348877 12.642949 13.126501 8.980520 10.104978 10 C 7.268659 5.814403 5.997400 4.048149 2.083766 11 C 6.607223 3.970489 5.091898 3.779810 1.344189 12 C 4.096388 3.020932 5.802465 2.419222 1.447644 13 C 4.035563 2.884024 4.879452 1.404452 2.488582 14 C 2.848905 2.997882 5.891244 2.441303 3.846266 15 C 3.717732 3.809038 5.631755 2.953809 5.045626 16 C 1.733276 4.215120 7.178959 2.944354 4.279861 17 C 1.718020 6.318480 9.539343 4.985433 5.939614 18 C 2.539618 6.326654 8.790699 4.078119 5.342791 19 C 8.191635 11.531824 12.233414 7.951513 9.113824 20 C 3.986087 7.607009 9.482417 4.744885 6.035344 21 C 4.704329 8.679771 10.820195 6.054652 7.004434 22 C 6.078641 9.902025 11.610905 6.935491 7.902906 23 C 6.760641 10.171888 11.196259 6.737306 7.950860 24 C 6.292519 9.279638 9.909621 5.591474 7.111906 25 C 4.975498 7.966996 8.981551 4.463043 6.105583 26 C 5.265171 2.373900 3.622769 2.358794 2.976346 27 C 6.429374 3.622440 2.346912 2.646273 3.596936 28 C 7.599728 4.074826 1.344865 4.030534 4.596266 29 C 7.843490 3.614763 2.351546 4.944185 5.069170 30 C 6.923736 2.342259 3.608190 4.795847 4.647332 31 C 5.599865 1.354631 4.065336 3.685037 3.638197 32 H 8.069150 6.889220 6.623310 4.774484 3.125358 33 H 6.765641 3.344393 4.896718 4.259882 2.133186 34 H 4.127223 4.781761 5.735782 0.974256 3.238442 35 H 2.848819 2.275474 6.230740 3.357448 4.114860 36 H 2.453915 7.229237 10.618201 6.047981 6.864870 37 H 4.432361 8.683827 11.343174 6.555954 7.250849 38 H 6.777359 10.756346 12.650000 7.952318 8.740596 39 H 7.114991 9.724830 9.754333 5.780512 7.443973 40 H 4.914947 7.361400 7.989651 3.627773 5.629940 41 H 6.571682 4.511214 2.587097 2.247707 3.718847 42 H 8.877666 4.500901 2.596492 5.987607 6.031063 43 H 7.363057 2.555091 4.506520 5.765267 5.380808 44 H 4.130875 2.333205 6.146292 3.360542 2.075383 45 H 3.541837 3.867869 6.737320 2.709474 2.045846 46 H 4.208383 4.652260 5.517089 2.615869 5.169970 47 H 3.467318 4.384673 6.609546 3.938388 5.954725 48 H 4.613227 3.474784 4.914453 3.348083 5.237618 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472975 6.431758 0.000000 9 N 9.128753 11.227070 7.624310 0.000000 10 C 1.320052 1.359440 5.759348 9.917112 0.000000 11 C 2.203404 1.321498 5.649802 11.283566 2.088229 12 C 2.438196 3.602023 3.345506 9.962277 3.474992 13 C 3.300611 4.375968 2.955668 9.967442 4.273128 14 C 4.630470 5.868202 2.474337 10.036645 5.726763 15 C 5.748307 6.878667 3.182316 10.375266 6.761144 16 C 4.756851 6.436699 1.302944 8.885052 6.015729 17 C 6.083455 8.071465 2.305141 7.760276 7.401541 18 C 5.280590 7.384508 1.379647 6.862063 6.587626 19 C 8.206493 10.360730 6.482065 1.159855 9.079956 20 C 5.645237 7.872713 2.463315 5.387470 6.876015 21 C 6.530191 8.781270 3.726326 4.831207 7.723046 22 C 7.237589 9.493025 4.871027 3.508698 8.324690 23 C 7.161682 9.377074 5.079539 2.595298 8.154378 24 C 6.362173 8.529183 4.247540 3.509282 7.352596 25 C 5.552912 7.738037 2.868477 4.832040 6.673026 26 C 3.993379 4.276023 4.420670 11.308403 4.590007 27 C 4.333479 4.331923 5.187555 11.482192 4.665404 28 C 5.395313 4.861645 6.538617 12.796707 5.476405 29 C 6.089147 5.319242 7.208929 13.881696 6.153928 30 C 5.852967 5.269912 6.681986 13.747477 6.096720 31 C 4.873560 4.766929 5.351298 12.526102 5.363474 32 H 2.099290 2.151360 6.393289 9.637211 1.080835 33 H 3.231562 2.148728 6.123932 12.219920 3.147817 34 H 3.266164 5.015242 1.926481 8.129333 4.388815 35 H 5.106422 6.101192 3.316524 10.930760 6.141726 36 H 6.955169 8.969285 3.347913 7.718621 8.262393 37 H 6.895568 9.100928 4.065789 5.634874 8.113637 38 H 8.056032 10.295268 5.827856 3.491290 9.113161 39 H 6.623310 8.677374 4.887661 3.492288 7.491636 40 H 5.165144 7.235490 2.525459 5.645564 6.255776 41 H 4.126209 4.411383 4.937803 10.681222 4.472499 42 H 7.025198 6.026024 8.283640 14.884197 6.961635 43 H 6.652012 5.947303 7.440764 14.657187 6.870194 44 H 3.262612 3.968892 4.036991 10.875194 4.124928 45 H 2.522279 4.196034 2.737378 9.113522 3.755936 46 H 5.645031 6.909844 3.002226 9.651607 6.642909 47 H 6.656207 7.875431 3.486562 10.576356 7.732218 48 H 6.074745 6.861078 4.184838 11.331556 6.938874 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345956 1.553555 0.000000 14 C 4.760583 2.549289 1.563840 0.000000 15 C 5.839115 3.921332 2.560261 1.535516 0.000000 16 C 5.442973 2.968021 2.521215 1.506478 2.487523 17 C 7.220652 4.774829 4.810225 3.917146 4.684020 18 C 6.668065 4.355195 4.256243 3.668896 4.359714 19 C 10.329582 8.891789 8.888955 8.909398 9.277198 20 C 7.372026 5.318654 5.261215 4.931404 5.495155 21 C 8.340569 6.338507 6.491875 6.137539 6.787154 22 C 9.211346 7.410089 7.553926 7.334013 7.902594 23 C 9.214810 7.603517 7.587675 7.528114 7.942615 24 C 8.347773 6.779822 6.569720 6.589205 6.879309 25 C 7.383662 5.594640 5.322172 5.229830 5.568212 26 C 3.218311 2.512406 1.526217 2.538098 3.003538 27 C 3.605552 3.567733 2.533145 3.629266 3.682355 28 C 4.237260 4.702506 3.806442 4.778975 4.685033 29 C 4.539687 5.064349 4.351014 5.133809 5.126212 30 C 4.232708 4.383400 3.849070 4.427627 4.658907 31 C 3.575762 3.107887 2.562997 3.125091 3.625098 32 H 3.131873 4.461634 5.200927 6.636307 7.615663 33 H 1.080477 2.854959 3.538750 4.813041 5.838134 34 H 4.374208 2.655163 1.924546 2.488233 3.076046 35 H 4.872965 2.750108 2.166484 1.092116 2.154508 36 H 8.144613 5.732825 5.869244 4.953820 5.683939 37 H 8.578709 6.487780 6.781080 6.303466 7.067109 38 H 10.038984 8.262376 8.510294 8.263400 8.883007 39 H 8.601367 7.243099 6.914455 7.064464 7.216389 40 H 6.851273 5.129206 4.619288 4.608384 4.789533 41 H 3.912397 3.807799 2.725390 3.871175 3.833189 42 H 5.363180 6.108926 5.433868 6.185465 6.094083 43 H 4.887627 5.066477 4.698354 5.102198 5.371940 44 H 2.733845 1.090371 2.190336 2.807998 4.226908 45 H 3.309069 1.090316 2.180519 2.761841 4.198602 46 H 6.023190 4.220465 2.781740 2.169497 1.092031 47 H 6.795347 4.715416 3.510910 2.171546 1.092350 48 H 5.800465 4.242393 2.824844 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734909 6.613677 5.702213 0.000000 20 C 3.596570 2.537513 1.474679 4.227615 0.000000 21 C 4.716937 3.034785 2.503549 3.719593 1.400245 22 C 5.972916 4.411637 3.775464 2.453553 2.420878 23 C 6.316448 5.202728 4.266777 1.435444 2.792172 24 C 5.538473 4.939341 3.764796 2.453807 2.421004 25 C 4.155858 3.756627 2.486848 3.720129 1.399856 26 C 3.866639 6.243132 5.748634 10.259108 6.749717 27 C 4.882234 7.240976 6.555125 10.498744 7.364312 28 C 6.137909 8.534832 7.909161 11.834621 8.745836 29 C 6.585735 8.991399 8.551430 12.880083 9.539433 30 C 5.874169 8.214068 7.955371 12.694334 9.080012 31 C 4.527761 6.848241 6.598236 11.451555 7.747397 32 H 6.811812 8.020786 7.118462 8.895315 7.198251 33 H 5.697794 7.609136 7.193372 11.234742 8.049615 34 H 2.453234 4.195542 3.175775 7.072205 3.772562 35 H 2.120048 4.267286 4.329111 9.790088 5.699090 36 H 3.489722 1.079778 2.208768 6.611391 2.940053 37 H 4.822889 2.753574 2.729219 4.584753 2.161129 38 H 6.859530 5.077151 4.648625 2.675349 3.403678 39 H 6.179919 5.875682 4.633381 2.675757 3.403975 40 H 3.778626 4.023004 2.686493 4.593628 2.150926 41 H 4.904164 7.143609 6.283705 9.740871 6.905833 42 H 7.650928 10.059210 9.629276 13.898750 10.611338 43 H 6.517750 8.773101 8.654863 13.586047 9.854577 44 H 3.356421 5.095751 4.951323 9.788085 6.059564 45 H 2.579354 3.930726 3.508938 8.030062 4.423323 46 H 2.771822 4.805885 4.202479 8.590612 5.102945 47 H 2.697443 4.501096 4.416730 9.468479 5.611695 48 H 3.440355 5.716502 5.412533 10.249772 6.538538 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426689 1.399138 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.005985 9.042591 8.998316 7.905042 6.702835 27 C 8.679121 9.581432 9.338038 8.132269 7.057058 28 C 10.062320 10.964741 10.698573 9.472664 8.421859 29 C 10.818451 11.820559 11.681267 10.510825 9.378522 30 C 10.293842 11.396488 11.419783 10.343441 9.121522 31 C 8.937336 10.064413 10.147877 9.122161 7.867843 32 H 7.956393 8.389979 8.114278 7.365496 6.877259 33 H 9.046778 10.005089 10.067386 9.182606 8.135193 34 H 5.091920 5.978552 5.818509 4.709429 3.527077 35 H 6.793377 8.061473 8.385742 7.534706 6.162453 36 H 2.942632 4.261974 5.272392 5.281478 4.281284 37 H 1.084400 2.133408 3.385695 3.873386 3.401967 38 H 2.146858 1.083863 2.157564 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147641 40 H 3.395675 3.872704 3.390760 2.142452 1.083569 41 H 8.239331 9.026714 8.651383 7.392872 6.419499 42 H 11.896456 12.887420 12.720127 11.530040 10.419662 43 H 11.021403 12.176221 12.282875 11.252874 9.998216 44 H 6.996873 8.149225 8.469605 7.717689 6.493521 45 H 5.341630 6.429119 6.724724 6.024358 4.851582 46 H 6.461687 7.448834 7.319213 6.159534 4.928051 47 H 6.817032 7.974596 8.117477 7.144977 5.828612 48 H 7.844158 8.946301 8.938154 7.824757 6.542671 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384950 0.000000 30 C 2.443014 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720508 2.394061 1.384308 32 H 5.560190 5.493290 6.270957 7.038430 7.091799 33 H 3.049541 3.542903 3.917707 3.899494 3.446018 34 H 3.196781 3.609131 4.993477 5.876978 5.634949 35 H 2.758419 4.040123 4.998660 5.055699 4.099469 36 H 7.296777 8.316165 9.604986 10.031184 9.209371 37 H 8.304610 9.118453 10.487268 11.129016 10.480079 38 H 10.013907 10.597559 11.981745 12.807432 12.337642 39 H 8.132139 8.174938 9.462290 10.593256 10.567492 40 H 5.898424 6.137858 7.480930 8.486494 8.320512 41 H 2.146027 1.081634 2.146001 3.402901 3.867497 42 H 3.908178 3.404864 2.147680 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752545 3.992745 4.928279 4.987521 4.058872 45 H 3.461352 4.469156 5.690071 6.121615 5.430931 46 H 3.332398 3.678440 4.770708 5.476165 5.248331 47 H 4.010201 4.743027 5.666775 5.989994 5.425565 48 H 2.668767 3.205892 3.956707 4.270974 3.875663 31 32 33 34 35 31 C 0.000000 32 H 6.400378 0.000000 33 H 2.984005 4.162694 0.000000 34 H 4.434794 5.024634 4.939234 0.000000 35 H 2.823826 7.125651 4.718239 3.491066 0.000000 36 H 7.845892 8.834801 8.537995 5.235761 5.212362 37 H 9.101417 8.414119 9.218467 5.622387 6.806256 38 H 10.990932 9.136405 10.836844 6.999266 8.928250 39 H 9.422674 7.413436 9.462738 4.996041 8.072211 40 H 7.124841 6.524414 7.562940 2.752540 5.623857 41 H 3.367017 5.155052 4.125716 3.169516 4.522618 42 H 3.386795 7.796935 4.661497 6.930389 6.062990 43 H 2.135598 7.884385 3.962085 6.556523 4.572165 44 H 2.821541 5.160970 2.696453 3.633620 2.562777 45 H 4.113802 4.605196 3.796816 2.539780 3.070242 46 H 4.258963 7.389627 6.179872 2.648049 3.061399 47 H 4.432716 8.586360 6.758259 3.889281 2.512527 48 H 3.076799 7.833457 5.640696 3.743043 2.474028 36 37 38 39 40 36 H 0.000000 37 H 2.336611 0.000000 38 H 4.726914 2.457405 0.000000 39 H 6.291841 4.957326 4.303441 0.000000 40 H 4.747460 4.298084 4.956549 2.472129 0.000000 41 H 8.219345 8.790172 10.065153 7.333050 5.455597 42 H 11.095111 12.212087 13.878798 11.571708 9.507933 43 H 9.719352 11.123939 13.085606 11.529322 9.238731 44 H 5.985845 7.000215 8.945418 8.242396 6.075970 45 H 4.836245 5.447257 7.241123 6.598944 4.561287 46 H 5.816751 6.899179 8.475785 6.380782 4.040690 47 H 5.393072 7.007461 8.908434 7.555982 5.157782 48 H 6.714324 8.125862 9.936809 8.085798 5.700236 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475550 5.984467 4.538676 0.000000 45 H 4.538519 7.176779 6.087467 1.771965 0.000000 46 H 3.518054 6.436049 6.082763 4.762085 4.411236 47 H 4.911902 6.909456 6.005994 4.907006 4.852959 48 H 3.563898 5.172216 4.573861 4.424168 4.756209 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319164 0.0729736 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4788456081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4363894682 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000002 0.000002 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3665 3343. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001656 0.000001313 2 9 0.000000392 0.000001954 0.000001270 3 9 -0.000001466 -0.000000458 -0.000000716 4 8 -0.000000463 -0.000000320 0.000000004 5 7 0.000001675 -0.000000760 0.000000393 6 7 0.000001595 -0.000001130 0.000000078 7 7 0.000002619 -0.000001368 -0.000000411 8 7 -0.000000262 0.000000498 -0.000000104 9 7 0.000000552 -0.000003397 -0.000001464 10 6 0.000001857 -0.000001771 -0.000000779 11 6 0.000001643 -0.000000562 -0.000000220 12 6 0.000001108 0.000000586 0.000000421 13 6 -0.000000105 0.000000355 0.000000306 14 6 -0.000000871 0.000001454 0.000000501 15 6 -0.000001804 0.000001329 0.000000535 16 6 0.000000037 0.000001079 0.000000562 17 6 0.000000155 0.000001304 0.000000827 18 6 -0.000000097 0.000000424 0.000000561 19 6 -0.000001278 -0.000001981 -0.000002408 20 6 -0.000000286 -0.000000192 -0.000000289 21 6 0.000000258 -0.000000429 -0.000000215 22 6 0.000000533 -0.000001137 -0.000000257 23 6 0.000000436 -0.000002024 -0.000000753 24 6 -0.000000548 -0.000001773 -0.000001378 25 6 -0.000000335 -0.000000934 -0.000000805 26 6 -0.000000356 0.000000596 0.000000224 27 6 -0.000000933 0.000000012 -0.000000173 28 6 -0.000000908 -0.000000141 -0.000000221 29 6 -0.000001059 0.000000813 0.000000271 30 6 -0.000000312 0.000001477 0.000000579 31 6 -0.000000102 0.000001127 0.000000738 32 1 0.000002158 -0.000002418 -0.000000954 33 1 0.000001649 0.000000045 0.000000052 34 1 -0.000000445 -0.000000300 -0.000000354 35 1 -0.000000149 0.000001587 0.000001140 36 1 0.000000435 0.000001485 0.000000954 37 1 0.000001065 0.000000066 0.000000313 38 1 0.000000846 -0.000001089 -0.000000589 39 1 -0.000001008 -0.000002154 -0.000001652 40 1 -0.000000986 -0.000000980 -0.000000764 41 1 -0.000001074 -0.000000627 -0.000000638 42 1 -0.000000978 0.000000833 0.000000262 43 1 -0.000000081 0.000001920 0.000001231 44 1 0.000001444 0.000000690 0.000000959 45 1 0.000001237 0.000000277 0.000000310 46 1 -0.000001940 0.000000774 0.000000036 47 1 -0.000001906 0.000002021 0.000000757 48 1 -0.000001909 0.000001582 0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003397 RMS 0.000001093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000870 RMS 0.000000174 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 DE= -7.09D-11 DEPred=-3.25D-11 R= 2.18D+00 Trust test= 2.18D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00004 0.00158 0.00292 0.00464 Eigenvalues --- 0.00481 0.00704 0.00887 0.01060 0.01153 Eigenvalues --- 0.01314 0.01523 0.01612 0.01791 0.01860 Eigenvalues --- 0.01976 0.02001 0.02039 0.02059 0.02142 Eigenvalues --- 0.02162 0.02198 0.02215 0.02241 0.02252 Eigenvalues --- 0.02310 0.02408 0.02467 0.02535 0.02699 Eigenvalues --- 0.02873 0.03099 0.03382 0.03873 0.04075 Eigenvalues --- 0.04260 0.04658 0.05213 0.05376 0.05460 Eigenvalues --- 0.05550 0.05844 0.05960 0.06329 0.06741 Eigenvalues --- 0.07191 0.07814 0.08450 0.09233 0.10971 Eigenvalues --- 0.11792 0.12305 0.12880 0.13823 0.14174 Eigenvalues --- 0.14836 0.14876 0.14951 0.15253 0.15387 Eigenvalues --- 0.15628 0.15926 0.15968 0.16089 0.16242 Eigenvalues --- 0.16785 0.17698 0.18119 0.18877 0.19937 Eigenvalues --- 0.20389 0.21185 0.21294 0.21740 0.22153 Eigenvalues --- 0.22571 0.22681 0.22874 0.23276 0.23626 Eigenvalues --- 0.24235 0.25003 0.25331 0.25999 0.26903 Eigenvalues --- 0.27258 0.27990 0.29339 0.29788 0.30035 Eigenvalues --- 0.31391 0.31976 0.32834 0.33193 0.33729 Eigenvalues --- 0.33976 0.34414 0.34622 0.34706 0.34992 Eigenvalues --- 0.35189 0.35243 0.35362 0.35468 0.35546 Eigenvalues --- 0.35586 0.35597 0.35943 0.36009 0.36300 Eigenvalues --- 0.36757 0.37275 0.38934 0.39575 0.39777 Eigenvalues --- 0.41363 0.42469 0.42845 0.44028 0.44357 Eigenvalues --- 0.45409 0.45808 0.46221 0.46841 0.47135 Eigenvalues --- 0.47773 0.48452 0.49331 0.49394 0.49636 Eigenvalues --- 0.50959 0.52612 0.53687 0.54410 0.59598 Eigenvalues --- 0.61837 0.67533 1.24724 Eigenvalue 1 is 4.77D-12 Eigenvector: D15 D16 D14 D18 D19 1 0.36528 0.35570 0.28210 0.24160 0.23202 D6 D7 D5 D17 D13 1 -0.22799 -0.20643 -0.16472 0.15842 0.14526 Eigenvalue 2 is 3.76D-05 Eigenvector: D50 D52 D48 D19 D55 1 -0.27229 -0.25178 -0.19640 0.17410 0.17244 D13 D58 D54 D12 D73 1 -0.16146 0.15528 0.15406 -0.15269 0.14082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 147 146 145 144 143 RFO step: Lambda=-1.94460665D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.49149 0.71264 -0.00830 -0.23604 0.04021 Iteration 1 RMS(Cart)= 0.00030559 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 -0.00001 -0.00001 3.27541 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00003 0.00003 2.55991 R4 2.54143 0.00000 0.00000 -0.00003 -0.00003 2.54140 R5 2.65403 0.00000 0.00000 0.00004 0.00004 2.65407 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84107 R7 2.55558 0.00000 0.00000 0.00002 0.00002 2.55560 R8 2.54015 0.00000 0.00000 0.00004 0.00004 2.54019 R9 2.73565 0.00000 0.00000 0.00004 0.00004 2.73569 R10 2.49454 0.00000 0.00000 0.00001 0.00001 2.49455 R11 2.56897 0.00000 0.00000 -0.00004 -0.00004 2.56893 R12 2.49727 0.00000 0.00000 -0.00002 -0.00002 2.49725 R13 2.46221 0.00000 0.00000 0.00002 0.00002 2.46223 R14 2.60715 0.00000 0.00000 -0.00002 -0.00002 2.60714 R15 2.19181 0.00000 0.00000 0.00002 0.00002 2.19182 R16 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04247 R17 2.04181 0.00000 0.00000 -0.00001 -0.00001 2.04180 R18 2.93579 0.00000 0.00000 0.00003 0.00003 2.93583 R19 2.06050 0.00000 0.00000 -0.00008 -0.00008 2.06042 R20 2.06040 0.00000 0.00000 0.00001 0.00001 2.06040 R21 2.95523 0.00000 0.00000 0.00001 0.00001 2.95524 R22 2.88413 0.00000 0.00000 0.00003 0.00003 2.88416 R23 2.90170 0.00000 0.00000 0.00002 0.00002 2.90172 R24 2.84683 0.00000 0.00000 0.00001 0.00001 2.84684 R25 2.06380 0.00000 0.00000 0.00001 0.00001 2.06381 R26 2.06364 0.00000 0.00000 0.00003 0.00003 2.06367 R27 2.06424 0.00000 0.00000 -0.00001 -0.00001 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00001 0.00001 2.58136 R30 2.04048 0.00000 0.00000 -0.00001 -0.00001 2.04047 R31 2.78674 0.00000 0.00000 -0.00003 -0.00003 2.78671 R32 2.71260 0.00000 0.00000 -0.00005 -0.00004 2.71255 R33 2.64608 0.00000 0.00000 0.00001 0.00001 2.64609 R34 2.64535 0.00000 0.00000 0.00001 0.00001 2.64536 R35 2.61841 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04922 0.00000 0.00000 -0.00002 -0.00002 2.04920 R37 2.64502 0.00000 0.00000 0.00001 0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00002 0.00002 2.64401 R40 2.61939 0.00000 0.00000 -0.00002 -0.00002 2.61937 R41 2.04843 0.00000 0.00000 0.00001 0.00001 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04764 R43 2.63380 0.00000 0.00000 0.00001 0.00001 2.63381 R44 2.63594 0.00000 0.00000 0.00006 0.00006 2.63600 R45 2.61786 0.00000 0.00000 -0.00002 -0.00001 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 -0.00002 -0.00002 2.62745 R49 2.04688 0.00000 0.00000 -0.00002 -0.00002 2.04686 R50 2.61596 0.00000 0.00000 0.00002 0.00002 2.61599 R51 2.04730 0.00000 0.00000 0.00001 0.00001 2.04731 A1 1.56332 0.00000 0.00000 0.00003 0.00003 1.56335 A2 1.86067 0.00000 0.00000 0.00002 0.00002 1.86070 A3 1.91279 0.00000 0.00000 0.00001 0.00001 1.91281 A4 2.11294 0.00000 0.00000 0.00001 0.00000 2.11294 A5 2.25557 0.00000 0.00000 -0.00003 -0.00003 2.25554 A6 1.78837 0.00000 0.00000 -0.00003 -0.00003 1.78834 A7 1.78571 0.00000 0.00000 0.00003 0.00003 1.78574 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00001 0.00002 2.00896 A10 2.12276 0.00000 0.00000 -0.00002 -0.00002 2.12275 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 -0.00003 -0.00003 1.92891 A13 2.14437 0.00000 0.00000 0.00002 0.00002 2.14439 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95450 0.00000 0.00000 -0.00009 -0.00009 1.95441 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00002 0.00002 1.86027 A18 1.93132 0.00000 0.00000 0.00004 0.00004 1.93136 A19 1.91787 0.00000 0.00000 -0.00002 -0.00002 1.91785 A20 1.89710 0.00000 0.00000 0.00004 0.00004 1.89715 A21 1.91356 0.00000 0.00000 0.00002 0.00002 1.91358 A22 1.92945 0.00000 0.00000 -0.00002 -0.00002 1.92943 A23 1.86962 0.00000 0.00000 0.00001 0.00001 1.86963 A24 1.91502 0.00000 0.00000 -0.00004 -0.00004 1.91498 A25 1.90809 0.00000 0.00000 0.00013 0.00013 1.90822 A26 1.92753 0.00000 0.00000 -0.00011 -0.00011 1.92743 A27 1.94411 0.00000 0.00000 -0.00003 -0.00003 1.94408 A28 1.92663 0.00000 0.00000 0.00000 -0.00001 1.92662 A29 1.88490 0.00000 0.00000 0.00003 0.00003 1.88492 A30 1.91484 0.00000 0.00000 0.00001 0.00001 1.91485 A31 1.90224 0.00000 0.00000 0.00005 0.00005 1.90229 A32 1.88994 0.00000 0.00000 -0.00005 -0.00005 1.88989 A33 1.92283 0.00000 0.00000 -0.00004 -0.00004 1.92279 A34 1.92533 0.00000 0.00000 0.00004 0.00004 1.92537 A35 1.92877 0.00000 0.00000 0.00005 0.00005 1.92881 A36 1.89867 0.00000 0.00000 -0.00002 -0.00002 1.89866 A37 1.89666 0.00000 0.00000 -0.00002 -0.00002 1.89664 A38 1.89084 0.00000 0.00000 -0.00001 -0.00001 1.89083 A39 1.98477 0.00000 0.00000 -0.00002 -0.00002 1.98475 A40 2.14636 0.00000 0.00000 0.00001 0.00001 2.14637 A41 2.15196 0.00000 0.00000 0.00001 0.00002 2.15198 A42 1.92595 0.00000 0.00000 -0.00004 -0.00004 1.92591 A43 2.10975 0.00000 0.00000 -0.00001 -0.00001 2.10974 A44 2.24727 0.00000 0.00000 0.00005 0.00005 2.24732 A45 1.99295 0.00000 0.00000 0.00003 0.00003 1.99298 A46 2.08175 0.00000 0.00000 -0.00002 -0.00002 2.08173 A47 2.20844 0.00000 0.00000 -0.00001 -0.00001 2.20843 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00001 0.00001 2.09044 A50 2.07939 0.00000 0.00000 -0.00001 -0.00001 2.07937 A51 2.10631 0.00000 0.00000 0.00001 0.00001 2.10632 A52 2.10028 0.00000 0.00000 0.00004 0.00004 2.10032 A53 2.07645 0.00000 0.00000 -0.00006 -0.00006 2.07640 A54 2.08795 0.00000 0.00000 -0.00001 -0.00001 2.08794 A55 2.09923 0.00000 0.00000 0.00001 0.00001 2.09924 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 -0.00003 -0.00003 2.09182 A58 2.09287 0.00000 0.00000 0.00003 0.00003 2.09290 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09845 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00001 0.00001 2.09571 A62 2.09958 0.00000 0.00000 -0.00001 -0.00001 2.09957 A63 2.10633 0.00000 0.00000 0.00001 0.00001 2.10634 A64 2.08525 0.00000 0.00000 0.00004 0.00004 2.08530 A65 2.09159 0.00000 0.00000 -0.00005 -0.00005 2.09154 A66 2.09923 0.00000 0.00000 0.00002 0.00002 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 -0.00002 -0.00002 2.04376 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 -0.00001 -0.00001 2.08882 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06891 A73 2.07603 0.00000 0.00000 -0.00001 -0.00001 2.07602 A74 2.13823 0.00000 0.00000 0.00001 0.00001 2.13825 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00004 0.00004 2.10256 A77 2.11864 0.00000 0.00000 -0.00004 -0.00004 2.11860 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00001 2.05169 A83 2.14768 0.00000 0.00000 -0.00001 -0.00001 2.14767 A84 3.14149 0.00000 0.00001 0.00012 0.00013 3.14161 A85 3.14191 0.00000 0.00000 -0.00011 -0.00012 3.14179 D1 0.00025 0.00000 0.00000 -0.00001 -0.00001 0.00024 D2 3.12763 0.00000 0.00001 0.00014 0.00014 3.12778 D3 0.00807 0.00000 0.00000 0.00004 0.00004 0.00811 D4 -3.11308 0.00000 0.00000 -0.00002 -0.00002 -3.11310 D5 1.26406 0.00000 0.00000 -0.00019 -0.00019 1.26388 D6 -0.84940 0.00000 0.00000 -0.00014 -0.00015 -0.84955 D7 -2.95042 0.00000 0.00000 -0.00001 -0.00001 -2.95043 D8 0.00509 0.00000 0.00000 0.00005 0.00005 0.00514 D9 3.08665 0.00000 0.00000 -0.00018 -0.00018 3.08647 D10 -0.00610 0.00000 0.00000 -0.00004 -0.00004 -0.00614 D11 -3.14019 0.00000 0.00000 -0.00003 -0.00003 -3.14022 D12 -3.08130 0.00000 0.00001 0.00021 0.00022 -3.08108 D13 0.06780 0.00000 0.00001 0.00022 0.00023 0.06803 D14 -1.58285 0.00000 -0.00002 0.00009 0.00007 -1.58278 D15 2.55870 0.00000 -0.00003 0.00010 0.00007 2.55877 D16 0.51498 0.00000 -0.00003 0.00003 0.00000 0.51499 D17 1.48570 0.00000 -0.00003 -0.00018 -0.00021 1.48549 D18 -0.65593 0.00000 -0.00003 -0.00018 -0.00021 -0.65614 D19 -2.69965 0.00000 -0.00003 -0.00024 -0.00028 -2.69993 D20 -0.00262 0.00000 0.00000 -0.00005 -0.00005 -0.00267 D21 3.13200 0.00000 0.00000 -0.00008 -0.00008 3.13191 D22 -0.00086 0.00000 0.00000 0.00003 0.00003 -0.00083 D23 -3.13535 0.00000 0.00000 0.00006 0.00006 -3.13529 D24 0.00414 0.00000 0.00000 0.00001 0.00001 0.00414 D25 3.13788 0.00000 0.00000 0.00000 0.00000 3.13787 D26 -0.00852 0.00000 0.00000 -0.00002 -0.00002 -0.00854 D27 -3.13585 0.00000 0.00000 -0.00017 -0.00018 -3.13603 D28 0.01515 0.00000 0.00000 0.00006 0.00006 0.01520 D29 -3.13631 0.00000 0.00000 0.00013 0.00013 -3.13618 D30 0.95246 0.00000 -0.00003 0.00007 0.00004 0.95250 D31 3.07461 0.00000 -0.00004 0.00004 0.00001 3.07462 D32 -1.09227 0.00000 -0.00003 -0.00003 -0.00006 -1.09233 D33 3.07659 0.00000 -0.00003 0.00005 0.00002 3.07661 D34 -1.08444 0.00000 -0.00003 0.00002 -0.00002 -1.08445 D35 1.03187 0.00000 -0.00003 -0.00006 -0.00009 1.03178 D36 -1.11143 0.00000 -0.00003 0.00012 0.00009 -1.11135 D37 1.01072 0.00000 -0.00003 0.00008 0.00005 1.01077 D38 3.12702 0.00000 -0.00003 0.00001 -0.00002 3.12701 D39 -1.04222 0.00000 0.00000 -0.00006 -0.00006 -1.04228 D40 1.08957 0.00000 0.00000 -0.00008 -0.00008 1.08949 D41 -3.13049 0.00000 0.00000 -0.00012 -0.00013 -3.13062 D42 3.12837 0.00000 0.00000 -0.00006 -0.00006 3.12832 D43 -1.02302 0.00000 0.00000 -0.00007 -0.00008 -1.02310 D44 1.04010 0.00000 0.00000 -0.00012 -0.00012 1.03998 D45 1.02381 0.00000 0.00000 -0.00013 -0.00013 1.02368 D46 -3.12759 0.00000 0.00000 -0.00015 -0.00015 -3.12774 D47 -1.06447 0.00000 0.00000 -0.00019 -0.00019 -1.06466 D48 -0.02884 0.00000 0.00000 0.00027 0.00027 -0.02857 D49 -3.13852 0.00000 0.00001 0.00005 0.00006 -3.13846 D50 2.04341 0.00000 0.00000 0.00038 0.00038 2.04379 D51 -1.06626 0.00000 0.00000 0.00016 0.00016 -1.06610 D52 -2.13107 0.00000 0.00000 0.00035 0.00035 -2.13072 D53 1.04244 0.00000 0.00001 0.00013 0.00013 1.04257 D54 1.00701 0.00000 -0.00001 -0.00019 -0.00020 1.00681 D55 3.10349 0.00000 -0.00001 -0.00022 -0.00023 3.10326 D56 -1.08917 0.00000 -0.00001 -0.00017 -0.00018 -1.08935 D57 -1.13158 0.00000 -0.00001 -0.00017 -0.00018 -1.13175 D58 0.96490 0.00000 -0.00001 -0.00019 -0.00020 0.96470 D59 3.05543 0.00000 -0.00001 -0.00015 -0.00015 3.05528 D60 3.08497 0.00000 -0.00001 -0.00015 -0.00015 3.08482 D61 -1.10173 0.00000 -0.00001 -0.00017 -0.00018 -1.10191 D62 0.98880 0.00000 -0.00001 -0.00012 -0.00013 0.98867 D63 2.36963 0.00000 -0.00001 0.00001 0.00000 2.36963 D64 -0.78753 0.00000 0.00000 0.00018 0.00017 -0.78735 D65 -1.76463 0.00000 -0.00001 -0.00003 -0.00004 -1.76467 D66 1.36140 0.00000 -0.00001 0.00014 0.00013 1.36153 D67 0.30960 0.00000 -0.00001 0.00001 0.00000 0.30961 D68 -2.84755 0.00000 -0.00001 0.00017 0.00017 -2.84738 D69 -0.01466 0.00000 0.00001 -0.00007 -0.00006 -0.01472 D70 3.13764 0.00000 0.00000 -0.00015 -0.00014 3.13750 D71 3.10443 0.00000 0.00000 0.00000 0.00000 3.10443 D72 -0.02645 0.00000 0.00000 -0.00008 -0.00008 -0.02653 D73 2.83196 0.00000 0.00003 -0.00021 -0.00018 2.83178 D74 -0.30742 0.00000 0.00003 -0.00010 -0.00008 -0.30750 D75 -0.32083 0.00000 0.00003 -0.00012 -0.00010 -0.32092 D76 2.82297 0.00000 0.00003 -0.00002 0.00001 2.82298 D77 3.13257 0.00000 0.00000 0.00008 0.00008 3.13265 D78 -0.02757 0.00000 0.00000 -0.00002 -0.00001 -0.02759 D79 -0.01122 0.00000 0.00000 -0.00003 -0.00003 -0.01124 D80 3.11183 0.00000 0.00000 -0.00012 -0.00012 3.11171 D81 -3.13621 0.00000 0.00000 0.00005 0.00005 -3.13617 D82 -0.00112 0.00000 0.00000 -0.00004 -0.00004 -0.00116 D83 0.00755 0.00000 0.00000 0.00015 0.00015 0.00769 D84 -3.14054 0.00000 0.00000 0.00006 0.00006 -3.14048 D85 0.00728 0.00000 0.00000 -0.00010 -0.00010 0.00718 D86 3.13920 0.00000 0.00000 -0.00004 -0.00004 3.13917 D87 -3.11601 0.00000 0.00000 -0.00001 -0.00001 -3.11602 D88 0.01591 0.00000 0.00000 0.00005 0.00005 0.01596 D89 3.13799 0.00000 0.00000 0.00013 0.00013 3.13812 D90 0.00041 0.00000 0.00000 0.00010 0.00010 0.00051 D91 0.00604 0.00000 0.00000 0.00007 0.00007 0.00612 D92 -3.13153 0.00000 0.00000 0.00004 0.00004 -3.13149 D93 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D94 0.00315 0.00000 0.00000 -0.00017 -0.00017 0.00298 D95 -0.00402 0.00000 0.00000 0.00002 0.00002 -0.00401 D96 3.14073 0.00000 0.00000 -0.00014 -0.00014 3.14058 D97 -0.00001 0.00000 0.00000 -0.00015 -0.00014 -0.00016 D98 -3.13509 0.00000 0.00000 -0.00006 -0.00006 -3.13514 D99 3.13841 0.00000 0.00000 0.00001 0.00002 3.13843 D100 0.00334 0.00000 0.00000 0.00011 0.00010 0.00344 D101 -3.10964 0.00000 0.00001 -0.00011 -0.00011 -3.10974 D102 0.02718 0.00000 0.00000 -0.00015 -0.00014 0.02704 D103 0.00175 0.00000 0.00000 0.00010 0.00010 0.00185 D104 3.13857 0.00000 0.00000 0.00006 0.00006 3.13863 D105 -0.02217 0.00000 0.00000 0.00010 0.00010 -0.02207 D106 3.10869 0.00000 -0.00001 0.00006 0.00006 3.10875 D107 -3.13280 0.00000 0.00000 -0.00011 -0.00011 -3.13291 D108 -0.00194 0.00000 0.00000 -0.00015 -0.00015 -0.00209 D109 3.13918 0.00000 0.00000 0.00001 0.00001 3.13919 D110 -0.00042 0.00000 0.00000 -0.00003 -0.00003 -0.00045 D111 0.00240 0.00000 0.00000 0.00005 0.00005 0.00245 D112 -3.13721 0.00000 0.00000 0.00001 0.00001 -3.13720 D113 -3.14043 0.00000 0.00000 -0.00003 -0.00003 -3.14047 D114 0.00061 0.00000 0.00000 -0.00010 -0.00010 0.00051 D115 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00083 D116 3.14021 0.00000 0.00000 -0.00006 -0.00006 3.14015 D117 0.00069 0.00000 0.00000 -0.00006 -0.00006 0.00063 D118 3.14116 0.00000 0.00000 -0.00005 -0.00005 3.14111 D119 -3.14035 0.00000 0.00000 0.00001 0.00001 -3.14034 D120 0.00013 0.00000 0.00000 0.00002 0.00002 0.00014 D121 3.13177 0.00000 0.00000 0.00010 0.00010 3.13186 D122 0.00072 0.00000 0.00000 0.00014 0.00014 0.00085 D123 -0.00873 0.00000 0.00000 0.00009 0.00009 -0.00864 D124 -3.13978 0.00000 0.00000 0.00013 0.00013 -3.13965 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001229 0.000006 NO RMS Displacement 0.000306 0.000004 NO Predicted change in Energy=-2.526216D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992978 7.927360 6.676990 2 9 0 -2.007015 10.812695 2.835822 3 9 0 2.411484 9.469031 -0.000444 4 8 0 1.072947 8.393450 4.471137 5 7 0 1.117229 11.169489 5.084904 6 7 0 2.151526 10.906160 5.915437 7 7 0 2.700104 12.550111 4.462920 8 7 0 -0.511434 7.358012 6.486033 9 7 0 3.790017 4.282605 11.978642 10 6 0 3.071544 11.758667 5.503913 11 6 0 1.464483 12.144884 4.227632 12 6 0 -0.105018 10.396073 5.145515 13 6 0 -0.064515 9.169086 4.193438 14 6 0 -1.365224 8.319451 4.371997 15 6 0 -1.373668 7.104395 3.433165 16 6 0 -1.499435 7.859084 5.800124 17 6 0 -2.209358 7.235343 8.040311 18 6 0 -0.891009 7.006922 7.765118 19 6 0 2.997959 4.744809 11.268506 20 6 0 0.109676 6.429004 8.681239 21 6 0 -0.108346 6.398699 10.064077 22 6 0 0.832961 5.844115 10.916297 23 6 0 2.017643 5.316612 10.389612 24 6 0 2.251361 5.349166 9.010503 25 6 0 1.300661 5.902704 8.167253 26 6 0 0.062381 9.652497 2.751357 27 6 0 1.187733 9.325334 1.996974 28 6 0 1.312919 9.799507 0.701385 29 6 0 0.352667 10.600260 0.105733 30 6 0 -0.775711 10.932803 0.846912 31 6 0 -0.899338 10.457966 2.141357 32 1 0 4.042521 11.815860 5.975217 33 1 0 0.795292 12.524326 3.468931 34 1 0 0.904842 7.946717 5.320454 35 1 0 -2.219858 8.957062 4.135812 36 1 0 -2.757896 7.021689 8.945500 37 1 0 -1.011489 6.825865 10.485692 38 1 0 0.658442 5.826157 11.985865 39 1 0 3.170141 4.940754 8.605444 40 1 0 1.475519 5.924255 7.098106 41 1 0 1.961008 8.705219 2.429916 42 1 0 0.485114 10.953811 -0.909488 43 1 0 -1.558958 11.556253 0.432700 44 1 0 -0.946230 11.045182 4.900892 45 1 0 -0.210543 10.061186 6.177751 46 1 0 -0.494317 6.482655 3.614126 47 1 0 -2.270107 6.502788 3.599549 48 1 0 -1.365089 7.426934 2.389631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904269 0.000000 3 F 8.727719 5.419684 0.000000 4 O 4.649169 4.244192 4.789947 0.000000 5 N 5.471741 3.866080 5.516105 2.843424 0.000000 6 N 5.993257 5.175541 6.093485 3.092417 1.352367 7 N 7.660490 5.274755 5.431203 4.463803 2.190541 8 N 2.553171 5.243628 7.421202 2.764453 4.375279 9 N 9.348838 12.642737 13.126228 8.980209 10.104285 10 C 7.268662 5.814236 5.998005 4.047926 2.083757 11 C 6.607256 3.970285 5.092507 3.779663 1.344208 12 C 4.096373 3.020902 5.802851 2.419274 1.447666 13 C 4.035569 2.884073 4.879465 1.404474 2.488543 14 C 2.848914 2.997998 5.890951 2.441308 3.846236 15 C 3.717773 3.809125 5.631035 2.953807 5.045572 16 C 1.733271 4.215275 7.178705 2.944300 4.279867 17 C 1.718020 6.318631 9.539145 4.985353 5.939539 18 C 2.539587 6.326716 8.790472 4.077977 5.342615 19 C 8.191579 11.531659 12.233211 7.951256 9.113209 20 C 3.986044 7.606972 9.482178 4.744670 6.034980 21 C 4.704282 8.679630 10.819938 6.054376 7.003902 22 C 6.078605 9.901834 11.610641 6.935185 7.902250 23 C 6.760613 10.171752 11.196024 6.737042 7.950273 24 C 6.292492 9.279580 9.909394 5.591259 7.111452 25 C 4.975485 7.966987 8.981308 4.462840 6.105207 26 C 5.265161 2.373940 3.622755 2.358832 2.976477 27 C 6.429248 3.622475 2.346890 2.646331 3.597386 28 C 7.599575 4.074842 1.344851 4.030585 4.596780 29 C 7.843415 3.614777 2.351527 4.944245 5.069588 30 C 6.923783 2.342285 3.608165 4.795921 4.647561 31 C 5.599934 1.354645 4.065323 3.685106 3.638307 32 H 8.069149 6.889052 6.623927 4.774255 3.125345 33 H 6.765703 3.344164 4.897292 4.259770 2.133213 34 H 4.127174 4.781855 5.735797 0.974254 3.238341 35 H 2.848787 2.275664 6.230574 3.357479 4.114822 36 H 2.453903 7.229364 10.617998 6.047893 6.864768 37 H 4.432358 8.683686 11.342933 6.555690 7.250312 38 H 6.777321 10.756092 12.649715 7.951977 8.739848 39 H 7.114969 9.724771 9.754084 5.780296 7.443506 40 H 4.915001 7.361519 7.989423 3.627665 5.629728 41 H 6.571505 4.511255 2.587080 2.247763 3.719348 42 H 8.877566 4.500885 2.596505 5.987664 6.031486 43 H 7.363181 2.555118 4.506498 5.765346 5.380944 44 H 4.130922 2.333202 6.146673 3.360572 2.075374 45 H 3.541807 3.867889 6.737638 2.709469 2.045881 46 H 4.208517 4.652232 5.516089 2.615707 5.169786 47 H 3.467361 4.384951 6.608770 3.938309 5.954698 48 H 4.613230 3.474843 4.913769 3.348259 5.237664 6 7 8 9 10 6 N 0.000000 7 N 2.261264 0.000000 8 N 4.472839 6.431551 0.000000 9 N 9.127902 11.226114 7.624261 0.000000 10 C 1.320058 1.359418 5.759171 9.916139 0.000000 11 C 2.203440 1.321487 5.649670 11.282805 2.088229 12 C 2.438229 3.602017 3.345441 9.961798 3.475005 13 C 3.300537 4.375736 2.955625 9.967172 4.272955 14 C 4.630421 5.868018 2.474363 10.036617 5.726635 15 C 5.748224 6.878360 3.182416 10.375515 6.760929 16 C 4.756836 6.436612 1.302954 8.885020 6.015675 17 C 6.083362 8.071388 2.305163 7.760258 7.401466 18 C 5.280379 7.384277 1.379638 6.862047 6.587409 19 C 8.205732 10.359896 6.482030 1.159863 9.079105 20 C 5.644797 7.872260 2.463283 5.387468 6.875563 21 C 6.529582 8.780673 3.726280 4.831216 7.722438 22 C 7.236817 9.492243 4.870988 3.508714 8.323886 23 C 7.160951 9.376297 5.079515 2.595284 8.153578 24 C 6.361571 8.528510 4.247523 3.509254 7.351910 25 C 5.552407 7.737476 2.868468 4.832008 6.672459 26 C 3.993445 4.275886 4.420603 11.308130 4.589944 27 C 4.333850 4.332129 5.187405 11.481929 4.665670 28 C 5.395765 4.862021 6.538449 12.796435 5.476801 29 C 6.089509 5.319536 7.208819 13.881430 6.154230 30 C 5.853150 5.269961 6.681965 13.747233 6.096809 31 C 4.873635 4.766834 5.351298 12.525865 5.363442 32 H 2.099283 2.151337 6.393109 9.636119 1.080831 33 H 3.231597 2.148718 6.123825 12.219228 3.147810 34 H 3.265965 5.014934 1.926392 8.129047 4.388533 35 H 5.106372 6.101067 3.316506 10.930651 6.141630 36 H 6.955057 8.969210 3.347937 7.718659 8.262315 37 H 6.894977 9.100368 4.065773 5.634849 8.113065 38 H 8.055174 10.294398 5.827808 3.491327 9.112268 39 H 6.622672 8.676620 4.887641 3.492259 7.490871 40 H 5.164792 7.235038 2.525525 5.645489 6.255327 41 H 4.126656 4.411639 4.937613 10.680962 4.472840 42 H 7.025581 6.026369 8.283514 14.883926 6.961977 43 H 6.652120 5.947271 7.440791 14.656952 6.870205 44 H 3.262624 3.968927 4.036947 10.874696 4.124948 45 H 2.522332 4.196100 2.737284 9.113003 3.756008 46 H 5.644813 6.909327 3.002398 9.651987 6.642512 47 H 6.656114 7.875184 3.486564 10.576554 7.732018 48 H 6.074776 6.860850 4.184971 11.331860 6.938759 11 12 13 14 15 11 C 0.000000 12 C 2.522734 0.000000 13 C 3.345800 1.553573 0.000000 14 C 4.760465 2.549276 1.563844 0.000000 15 C 5.838905 3.921321 2.560243 1.535525 0.000000 16 C 5.442943 2.968034 2.521219 1.506485 2.487542 17 C 7.220611 4.774757 4.810213 3.917190 4.684156 18 C 6.667894 4.355048 4.256166 3.668908 4.359849 19 C 10.328919 8.891359 8.888732 8.909392 9.277464 20 C 7.371662 5.318371 5.261060 4.931398 5.495338 21 C 8.340056 6.338081 6.491639 6.137492 6.787344 22 C 9.210687 7.409592 7.553657 7.333974 7.902834 23 C 9.214190 7.603103 7.587458 7.528115 7.942878 24 C 8.347265 6.779523 6.569565 6.589235 6.879562 25 C 7.383242 5.594390 5.322045 5.229873 5.568454 26 C 3.218272 2.512553 1.526233 2.538020 3.003319 27 C 3.605869 3.568052 2.533178 3.629067 3.681846 28 C 4.237710 4.702843 3.806466 4.778746 4.684442 29 C 4.540050 5.064639 4.351049 5.133639 5.125730 30 C 4.232833 4.383594 3.849121 4.427568 4.658644 31 C 3.575736 3.108012 2.563041 3.125068 3.624941 32 H 3.131867 4.461646 5.200759 6.636181 7.615447 33 H 1.080472 2.854988 3.538618 4.812934 5.837920 34 H 4.374022 2.655140 1.924579 2.488313 3.076195 35 H 4.872885 2.750054 2.166513 1.092121 2.154559 36 H 8.144562 5.732723 5.869217 4.953852 5.684080 37 H 8.578212 6.487339 6.780849 6.303427 7.067311 38 H 10.038237 8.261803 8.509980 8.263336 8.883245 39 H 8.600814 7.242809 6.914303 7.064503 7.216648 40 H 6.850984 5.129120 4.619278 4.608521 4.789822 41 H 3.912751 3.808140 2.725422 3.870958 3.832650 42 H 5.363564 6.109205 5.433892 6.185279 6.093579 43 H 4.887657 5.066614 4.698412 5.102203 5.371793 44 H 2.733891 1.090330 2.190354 2.808005 4.226905 45 H 3.309150 1.090319 2.180520 2.761825 4.198598 46 H 6.022801 4.220373 2.781590 2.169487 1.092047 47 H 6.795212 4.715431 3.510910 2.171579 1.092345 48 H 5.800326 4.242459 2.824943 2.174020 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431354 0.000000 18 C 2.226559 1.365998 0.000000 19 C 7.734886 6.613634 5.702188 0.000000 20 C 3.596552 2.537497 1.474665 4.227605 0.000000 21 C 4.716901 3.034774 2.503539 3.719560 1.400248 22 C 5.972889 4.411634 3.775463 2.453516 2.420893 23 C 6.316439 5.202719 4.266775 1.435421 2.792184 24 C 5.538474 4.939327 3.764788 2.453820 2.421008 25 C 4.155870 3.756630 2.486851 3.720122 1.399863 26 C 3.866598 6.243114 5.748550 10.258891 6.749567 27 C 4.882080 7.240871 6.554975 10.498544 7.364124 28 C 6.137729 8.534706 7.908992 11.834414 8.745636 29 C 6.585622 8.991338 8.551315 12.879882 9.539272 30 C 5.874167 8.214106 7.955339 12.694151 9.079911 31 C 4.527790 6.848292 6.598217 11.451372 7.747302 32 H 6.811756 8.020707 7.118240 8.894367 7.197780 33 H 5.697782 7.609125 7.193232 11.234144 8.049296 34 H 2.453225 4.195464 3.175638 7.071963 3.772348 35 H 2.120023 4.267264 4.329059 9.789995 5.699009 36 H 3.489749 1.079772 2.208797 6.611384 2.940081 37 H 4.822881 2.753625 2.729252 4.584677 2.161148 38 H 6.859491 5.077153 4.648624 2.675305 3.403693 39 H 6.179920 5.875672 4.633372 2.675806 3.403980 40 H 3.778714 4.023062 2.686547 4.593599 2.150955 41 H 4.903969 7.143460 6.283518 9.740677 6.905622 42 H 7.650794 10.059129 9.629145 13.898547 10.611167 43 H 6.517809 8.773199 8.654878 13.585872 9.854512 44 H 3.356468 5.095716 4.951200 9.787636 6.059295 45 H 2.579361 3.930621 3.508746 8.029579 4.422979 46 H 2.771896 4.806144 4.202732 8.591020 5.103265 47 H 2.697406 4.501188 4.416789 9.468680 5.611807 48 H 3.440387 5.716615 5.412673 10.250092 6.538740 21 22 23 24 25 21 C 0.000000 22 C 1.385605 0.000000 23 C 2.407636 1.399689 0.000000 24 C 2.789221 2.426703 1.399151 0.000000 25 C 2.414385 2.789161 2.407581 1.386112 0.000000 26 C 8.005763 9.042335 8.998105 7.904886 6.702703 27 C 8.678892 9.581183 9.337825 8.132085 7.056875 28 C 10.062082 10.964484 10.698351 9.472468 8.421663 29 C 10.818238 11.820317 11.681063 10.510659 9.378370 30 C 10.293668 11.396275 11.419613 10.343326 9.121437 31 C 8.937159 10.064197 10.147710 9.122056 7.867771 32 H 7.955759 8.389117 8.113399 7.364737 6.876644 33 H 9.046316 10.004494 10.066832 9.182161 8.134833 34 H 5.091647 5.978257 5.818259 4.709230 3.526886 35 H 6.793235 8.061335 8.385661 7.534675 6.162440 36 H 2.942694 4.262038 5.272430 5.281497 4.281317 37 H 1.084388 2.133365 3.385663 3.873372 3.401973 38 H 2.146867 1.083861 2.157565 3.408473 3.872997 39 H 3.873202 3.408595 2.157030 1.083988 2.147631 40 H 3.395690 3.872711 3.390743 2.142410 1.083566 41 H 8.239095 9.026465 8.651164 7.392667 6.419282 42 H 11.896233 12.887171 12.719918 11.529870 10.419502 43 H 11.021255 12.176025 12.282723 11.252785 9.998167 44 H 6.996452 8.148724 8.469185 7.717389 6.493282 45 H 5.341141 6.428562 6.724253 6.024002 4.851271 46 H 6.462035 7.449235 7.319618 6.159905 4.928413 47 H 6.817196 7.974815 8.117682 7.145134 5.828756 48 H 7.844348 8.946551 8.938458 7.825074 6.542966 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405793 1.385302 0.000000 29 C 2.825216 2.428902 1.384951 0.000000 30 C 2.443049 2.785985 2.380738 1.390384 0.000000 31 C 1.394913 2.378985 2.720509 2.394061 1.384320 32 H 5.560120 5.493537 6.271340 7.038718 7.091873 33 H 3.049503 3.543193 3.918148 3.899878 3.446154 34 H 3.196825 3.609174 4.993512 5.877032 5.635029 35 H 2.758434 4.040040 4.998551 5.055642 4.099509 36 H 7.296748 8.316055 9.604855 10.031114 9.209397 37 H 8.304396 9.118238 10.487044 11.128815 10.479915 38 H 10.013607 10.597279 11.981458 12.807150 12.337378 39 H 8.131976 8.174739 9.462077 10.593075 10.567365 40 H 5.898388 6.137728 7.480779 8.486407 8.320518 41 H 2.146030 1.081635 2.145997 3.402905 3.867513 42 H 3.908184 3.404869 2.147694 1.083150 2.162189 43 H 3.410160 3.868884 3.377281 2.162207 1.083391 44 H 2.752702 3.993046 4.928622 4.987849 4.059121 45 H 3.461458 4.469402 5.690343 6.121863 5.431112 46 H 3.331995 3.677676 4.769871 5.475479 5.247902 47 H 4.010062 4.742538 5.666197 5.989572 5.425428 48 H 2.668642 3.205465 3.956135 4.270465 3.875367 31 32 33 34 35 31 C 0.000000 32 H 6.400338 0.000000 33 H 2.983968 4.162679 0.000000 34 H 4.434873 5.024342 4.939094 0.000000 35 H 2.823886 7.125554 4.718181 3.491121 0.000000 36 H 7.845929 8.834722 8.537972 5.235674 5.212318 37 H 9.101245 8.413528 9.218018 5.622127 6.806110 38 H 10.990663 9.135448 10.836160 6.998942 8.928074 39 H 9.422564 7.412571 9.462253 4.995853 8.072201 40 H 7.124875 6.523909 7.562709 2.752466 5.623959 41 H 3.367041 5.155380 4.126018 3.169547 4.522515 42 H 3.386772 7.797271 4.661896 6.930437 6.062914 43 H 2.135612 7.884380 3.962115 6.556615 4.572266 44 H 2.821711 5.160984 2.696531 3.633591 2.562756 45 H 4.113921 4.605264 3.796902 2.539690 3.070171 46 H 4.258661 7.389230 6.179480 2.648146 3.061428 47 H 4.432693 8.586140 6.758155 3.889312 2.512681 48 H 3.076641 7.833348 5.640527 3.743325 2.474080 36 37 38 39 40 36 H 0.000000 37 H 2.336766 0.000000 38 H 4.726995 2.457357 0.000000 39 H 6.291864 4.957319 4.303466 0.000000 40 H 4.747529 4.298122 4.956554 2.472061 0.000000 41 H 8.219195 8.789951 10.064882 7.332827 5.455407 42 H 11.095020 12.211875 13.878508 11.571523 9.507833 43 H 9.719438 11.123801 13.085353 11.529221 9.238782 44 H 5.985773 6.999778 8.944833 8.242102 6.075896 45 H 4.836113 5.446758 7.240497 6.598602 4.561147 46 H 5.817035 6.899542 8.476194 6.381141 4.041062 47 H 5.393180 7.007672 8.908677 7.556138 5.157937 48 H 6.714428 8.126040 9.937045 8.086144 5.700600 41 42 43 44 45 41 H 0.000000 42 H 4.287895 0.000000 43 H 4.950497 2.518459 0.000000 44 H 4.475844 5.984781 4.538873 0.000000 45 H 4.538783 7.177024 6.087615 1.771962 0.000000 46 H 3.517210 6.435340 6.082461 4.762001 4.411189 47 H 4.911321 6.908998 6.006012 4.907086 4.852951 48 H 3.563503 5.171682 4.573668 4.424206 4.756271 46 47 48 46 H 0.000000 47 H 1.775964 0.000000 48 H 1.774625 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319099 0.0729774 0.0655497 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4920793740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4496228114 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000080 -0.000135 0.000126 Rot= 1.000000 0.000004 0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3661 3473. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3661 3473. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728020 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009203 0.000001153 -0.000002711 2 9 0.000012088 -0.000001047 -0.000002947 3 9 0.000009903 -0.000002541 -0.000006544 4 8 -0.000006461 0.000021380 -0.000013090 5 7 -0.000004971 -0.000004181 -0.000006078 6 7 -0.000010026 0.000014503 -0.000012036 7 7 0.000010455 0.000019054 -0.000010952 8 7 -0.000007910 0.000006932 -0.000004836 9 7 -0.000018049 0.000001170 -0.000009384 10 6 0.000005638 -0.000014867 0.000013889 11 6 -0.000003943 -0.000020561 0.000020125 12 6 0.000049577 -0.000017625 -0.000010906 13 6 -0.000008684 -0.000012874 0.000003001 14 6 -0.000005421 -0.000012174 0.000003915 15 6 0.000007824 -0.000006266 0.000004952 16 6 0.000008331 0.000002605 0.000010441 17 6 0.000008278 0.000008967 -0.000015604 18 6 -0.000005059 -0.000002971 0.000007365 19 6 0.000036824 -0.000008510 0.000008006 20 6 0.000010638 -0.000001399 0.000008355 21 6 0.000010439 0.000001448 0.000003067 22 6 0.000001290 -0.000010082 -0.000013374 23 6 -0.000017672 0.000000645 -0.000007842 24 6 0.000011927 0.000005644 0.000012772 25 6 -0.000008522 -0.000009575 -0.000002056 26 6 -0.000015495 0.000014416 -0.000006167 27 6 -0.000004577 0.000005632 0.000014990 28 6 -0.000008422 0.000000176 -0.000006231 29 6 0.000002167 0.000004175 0.000006968 30 6 -0.000011886 -0.000002197 0.000016880 31 6 0.000013560 -0.000002698 0.000013490 32 1 0.000006216 -0.000003742 -0.000001805 33 1 -0.000001006 0.000000292 -0.000001030 34 1 -0.000005984 -0.000001656 0.000000794 35 1 0.000003308 0.000000311 -0.000004881 36 1 0.000001755 -0.000000604 0.000005355 37 1 -0.000009561 0.000003175 -0.000002886 38 1 -0.000000296 -0.000001188 0.000000194 39 1 -0.000006788 -0.000005545 0.000001710 40 1 -0.000005752 0.000001995 -0.000003455 41 1 -0.000001415 -0.000000611 -0.000001172 42 1 0.000003408 -0.000000423 -0.000007962 43 1 0.000000627 -0.000002086 0.000001999 44 1 -0.000019425 0.000014520 -0.000006212 45 1 0.000001471 0.000003586 -0.000002140 46 1 -0.000010470 0.000006151 -0.000001445 47 1 -0.000006194 0.000002557 0.000002999 48 1 -0.000002534 0.000004935 0.000002480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049577 RMS 0.000009945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000031268 RMS 0.000005905 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 DE= 2.53D-08 DEPred=-2.53D-10 R=-1.00D+02 Trust test=-1.00D+02 RLast= 1.40D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00119 0.00281 0.00349 0.00475 Eigenvalues --- 0.00632 0.00750 0.00933 0.01098 0.01292 Eigenvalues --- 0.01512 0.01591 0.01626 0.01795 0.01869 Eigenvalues --- 0.01984 0.02019 0.02070 0.02132 0.02149 Eigenvalues --- 0.02179 0.02216 0.02220 0.02237 0.02264 Eigenvalues --- 0.02370 0.02416 0.02471 0.02544 0.02680 Eigenvalues --- 0.02866 0.03187 0.03415 0.03755 0.04158 Eigenvalues --- 0.04614 0.04756 0.05109 0.05371 0.05465 Eigenvalues --- 0.05571 0.05827 0.05881 0.06445 0.07028 Eigenvalues --- 0.07375 0.07773 0.08420 0.09168 0.11381 Eigenvalues --- 0.11686 0.12238 0.13146 0.13794 0.14376 Eigenvalues --- 0.14818 0.14878 0.15213 0.15291 0.15455 Eigenvalues --- 0.15789 0.15924 0.15971 0.16088 0.16370 Eigenvalues --- 0.17061 0.17876 0.18072 0.19090 0.20258 Eigenvalues --- 0.20494 0.21167 0.21692 0.21782 0.22282 Eigenvalues --- 0.22517 0.22617 0.22943 0.23450 0.23655 Eigenvalues --- 0.24650 0.25053 0.25309 0.26008 0.26881 Eigenvalues --- 0.27498 0.28125 0.29165 0.29853 0.30575 Eigenvalues --- 0.31526 0.32034 0.33169 0.33295 0.33904 Eigenvalues --- 0.34392 0.34526 0.34621 0.34743 0.35144 Eigenvalues --- 0.35197 0.35268 0.35364 0.35535 0.35581 Eigenvalues --- 0.35583 0.35608 0.35979 0.36109 0.36300 Eigenvalues --- 0.36812 0.37425 0.38723 0.39342 0.40810 Eigenvalues --- 0.41144 0.42286 0.42878 0.43953 0.44026 Eigenvalues --- 0.45344 0.45742 0.46187 0.46692 0.47165 Eigenvalues --- 0.47894 0.48861 0.49288 0.49440 0.49738 Eigenvalues --- 0.50772 0.52761 0.53660 0.54275 0.59539 Eigenvalues --- 0.61689 0.67526 1.25364 Eigenvalue 1 is 3.43D-11 Eigenvector: D15 D16 D18 D14 D19 1 0.35679 0.34894 0.27612 0.26965 0.26827 D6 D7 D17 D5 D36 1 -0.21765 -0.21161 0.18898 -0.15155 -0.12892 En-DIIS/RFO-DIIS IScMMF= 0 using points: 148 147 146 145 144 RFO step: Lambda=-1.64622274D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00484 0.56114 0.70383 -0.01150 -0.25830 Iteration 1 RMS(Cart)= 0.00029734 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27541 0.00000 0.00001 -0.00001 0.00000 3.27541 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55991 -0.00001 -0.00002 0.00000 -0.00002 2.55988 R4 2.54140 0.00001 0.00003 0.00000 0.00003 2.54143 R5 2.65407 -0.00002 -0.00004 0.00000 -0.00004 2.65403 R6 1.84107 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55560 -0.00001 -0.00002 0.00000 -0.00003 2.55558 R8 2.54019 -0.00001 -0.00003 0.00000 -0.00004 2.54015 R9 2.73569 -0.00001 -0.00004 0.00001 -0.00004 2.73566 R10 2.49455 0.00000 -0.00001 0.00000 -0.00001 2.49454 R11 2.56893 0.00001 0.00004 0.00000 0.00004 2.56897 R12 2.49725 0.00001 0.00002 0.00000 0.00003 2.49727 R13 2.46223 0.00000 -0.00002 0.00000 -0.00002 2.46221 R14 2.60714 0.00000 0.00002 0.00000 0.00001 2.60715 R15 2.19182 -0.00002 -0.00002 0.00000 -0.00002 2.19181 R16 2.04247 0.00000 0.00001 0.00000 0.00001 2.04248 R17 2.04180 0.00000 0.00001 0.00000 0.00001 2.04181 R18 2.93583 -0.00001 -0.00003 -0.00001 -0.00004 2.93579 R19 2.06042 0.00003 0.00008 0.00000 0.00008 2.06050 R20 2.06040 0.00000 -0.00001 0.00000 -0.00001 2.06040 R21 2.95524 0.00001 -0.00001 -0.00001 -0.00002 2.95522 R22 2.88416 -0.00002 -0.00003 0.00000 -0.00003 2.88413 R23 2.90172 -0.00001 -0.00002 0.00000 -0.00001 2.90171 R24 2.84684 0.00000 -0.00001 0.00000 -0.00001 2.84683 R25 2.06381 0.00000 -0.00001 0.00000 -0.00001 2.06380 R26 2.06367 -0.00001 -0.00003 0.00000 -0.00003 2.06364 R27 2.06423 0.00000 0.00001 0.00000 0.00001 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 -0.00001 0.00000 -0.00001 2.58135 R30 2.04047 0.00000 0.00001 0.00000 0.00001 2.04048 R31 2.78671 0.00001 0.00003 0.00000 0.00003 2.78674 R32 2.71255 0.00001 0.00005 0.00000 0.00005 2.71260 R33 2.64609 -0.00001 -0.00001 0.00000 -0.00001 2.64608 R34 2.64536 0.00000 -0.00001 0.00000 -0.00001 2.64534 R35 2.61841 0.00000 -0.00001 0.00000 0.00000 2.61841 R36 2.04920 0.00001 0.00002 0.00000 0.00002 2.04922 R37 2.64503 0.00000 -0.00001 -0.00001 -0.00001 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 -0.00001 -0.00002 0.00000 -0.00003 2.64399 R40 2.61937 0.00001 0.00002 0.00000 0.00002 2.61939 R41 2.04844 0.00000 -0.00001 0.00000 -0.00001 2.04843 R42 2.04764 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 -0.00001 -0.00001 0.00000 -0.00001 2.63380 R44 2.63600 -0.00003 -0.00006 0.00000 -0.00006 2.63594 R45 2.61784 0.00001 0.00001 0.00000 0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 -0.00001 2.61717 R48 2.62745 0.00001 0.00002 0.00000 0.00002 2.62746 R49 2.04686 0.00001 0.00002 0.00000 0.00002 2.04688 R50 2.61599 -0.00001 -0.00002 0.00000 -0.00002 2.61596 R51 2.04731 0.00000 -0.00001 0.00000 -0.00001 2.04730 A1 1.56335 -0.00001 -0.00003 0.00000 -0.00003 1.56332 A2 1.86070 -0.00001 -0.00003 0.00001 -0.00001 1.86069 A3 1.91281 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11294 0.00000 -0.00001 -0.00001 -0.00001 2.11293 A5 2.25554 0.00001 0.00003 0.00001 0.00004 2.25558 A6 1.78834 0.00001 0.00003 0.00000 0.00003 1.78836 A7 1.78574 -0.00001 -0.00003 0.00000 -0.00003 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00896 -0.00001 -0.00001 0.00000 -0.00001 2.00895 A10 2.12275 0.00000 0.00002 0.00000 0.00002 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92891 0.00001 0.00003 0.00000 0.00003 1.92894 A13 2.14439 -0.00001 -0.00002 0.00000 -0.00002 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95441 0.00002 0.00009 -0.00001 0.00008 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86027 -0.00001 -0.00002 -0.00001 -0.00004 1.86023 A18 1.93136 -0.00001 -0.00004 0.00002 -0.00002 1.93134 A19 1.91785 0.00000 0.00002 0.00000 0.00002 1.91787 A20 1.89715 0.00000 -0.00004 0.00001 -0.00004 1.89711 A21 1.91358 0.00000 -0.00002 -0.00001 -0.00003 1.91355 A22 1.92943 0.00000 0.00002 0.00001 0.00003 1.92946 A23 1.86963 0.00000 -0.00001 0.00000 -0.00001 1.86962 A24 1.91498 0.00000 0.00004 -0.00001 0.00003 1.91501 A25 1.90822 -0.00001 -0.00013 0.00001 -0.00012 1.90810 A26 1.92743 0.00001 0.00011 0.00000 0.00010 1.92753 A27 1.94408 0.00001 0.00003 0.00001 0.00004 1.94412 A28 1.92662 0.00000 0.00001 0.00001 0.00001 1.92664 A29 1.88492 0.00000 -0.00003 -0.00001 -0.00004 1.88489 A30 1.91485 -0.00001 -0.00001 -0.00001 -0.00002 1.91483 A31 1.90229 0.00000 -0.00005 0.00000 -0.00005 1.90224 A32 1.88989 0.00000 0.00005 0.00000 0.00005 1.88994 A33 1.92279 0.00000 0.00004 0.00000 0.00004 1.92283 A34 1.92537 0.00000 -0.00004 0.00000 -0.00004 1.92533 A35 1.92881 -0.00001 -0.00005 0.00001 -0.00004 1.92878 A36 1.89866 0.00000 0.00002 -0.00001 0.00001 1.89867 A37 1.89664 0.00000 0.00002 0.00000 0.00002 1.89666 A38 1.89083 0.00000 0.00001 -0.00001 0.00000 1.89083 A39 1.98475 0.00000 0.00002 0.00000 0.00002 1.98477 A40 2.14637 -0.00001 -0.00001 0.00000 -0.00001 2.14636 A41 2.15198 0.00000 -0.00002 0.00000 -0.00001 2.15196 A42 1.92591 0.00001 0.00004 0.00000 0.00004 1.92595 A43 2.10974 0.00000 0.00001 0.00000 0.00001 2.10975 A44 2.24732 -0.00001 -0.00005 0.00000 -0.00005 2.24727 A45 1.99298 -0.00001 -0.00003 0.00000 -0.00004 1.99294 A46 2.08173 0.00001 0.00002 0.00000 0.00002 2.08175 A47 2.20843 0.00000 0.00001 0.00000 0.00001 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09044 0.00000 -0.00001 0.00000 -0.00001 2.09043 A50 2.07937 0.00000 0.00001 0.00000 0.00001 2.07939 A51 2.10632 0.00000 -0.00001 0.00000 -0.00001 2.10631 A52 2.10032 -0.00001 -0.00004 0.00000 -0.00004 2.10028 A53 2.07640 0.00001 0.00006 0.00000 0.00006 2.07646 A54 2.08794 0.00000 0.00001 0.00000 0.00001 2.08795 A55 2.09924 0.00000 -0.00001 0.00000 -0.00001 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09182 0.00001 0.00003 0.00000 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0.00754 D84 -3.14048 0.00000 -0.00006 0.00000 -0.00006 -3.14054 D85 0.00718 0.00000 0.00010 0.00000 0.00010 0.00728 D86 3.13917 0.00000 0.00004 0.00000 0.00004 3.13920 D87 -3.11602 0.00000 0.00001 0.00000 0.00000 -3.11602 D88 0.01596 0.00000 -0.00005 0.00000 -0.00005 0.01591 D89 3.13812 0.00000 -0.00013 -0.00002 -0.00015 3.13797 D90 0.00051 0.00000 -0.00010 -0.00001 -0.00011 0.00040 D91 0.00612 0.00000 -0.00007 -0.00002 -0.00009 0.00602 D92 -3.13149 0.00000 -0.00004 -0.00001 -0.00005 -3.13154 D93 3.14158 0.00000 0.00001 0.00002 0.00003 -3.14158 D94 0.00298 0.00000 0.00017 0.00002 0.00019 0.00317 D95 -0.00401 0.00000 -0.00002 0.00001 -0.00001 -0.00401 D96 3.14058 0.00000 0.00014 0.00001 0.00015 3.14073 D97 -0.00016 0.00000 0.00014 0.00000 0.00014 -0.00002 D98 -3.13514 0.00000 0.00006 -0.00001 0.00005 -3.13509 D99 3.13843 0.00000 -0.00002 0.00000 -0.00002 3.13841 D100 0.00344 0.00000 -0.00010 0.00000 -0.00011 0.00334 D101 -3.10974 0.00000 0.00011 -0.00001 0.00010 -3.10964 D102 0.02704 0.00000 0.00014 -0.00001 0.00014 0.02717 D103 0.00185 0.00000 -0.00010 -0.00001 -0.00011 0.00174 D104 3.13863 0.00000 -0.00006 -0.00001 -0.00007 3.13856 D105 -0.02207 0.00000 -0.00010 0.00000 -0.00010 -0.02217 D106 3.10875 0.00000 -0.00006 0.00002 -0.00004 3.10871 D107 -3.13291 0.00000 0.00011 0.00001 0.00012 -3.13280 D108 -0.00209 0.00000 0.00015 0.00002 0.00017 -0.00192 D109 3.13919 0.00000 -0.00001 0.00000 -0.00001 3.13919 D110 -0.00045 0.00000 0.00003 -0.00001 0.00002 -0.00043 D111 0.00245 0.00000 -0.00005 0.00000 -0.00004 0.00240 D112 -3.13720 0.00000 -0.00001 -0.00001 -0.00001 -3.13721 D113 -3.14047 0.00000 0.00003 0.00001 0.00004 -3.14043 D114 0.00051 0.00000 0.00010 0.00000 0.00010 0.00061 D115 -0.00083 0.00000 -0.00001 0.00002 0.00001 -0.00082 D116 3.14015 0.00000 0.00006 0.00001 0.00007 3.14022 D117 0.00063 0.00000 0.00006 -0.00001 0.00005 0.00068 D118 3.14111 0.00000 0.00005 0.00000 0.00005 3.14116 D119 -3.14034 0.00000 -0.00001 0.00000 -0.00002 -3.14035 D120 0.00014 0.00000 -0.00002 0.00000 -0.00002 0.00012 D121 3.13186 0.00000 -0.00009 0.00000 -0.00009 3.13177 D122 0.00085 0.00000 -0.00013 -0.00001 -0.00015 0.00071 D123 -0.00864 0.00000 -0.00009 0.00000 -0.00009 -0.00873 D124 -3.13965 0.00000 -0.00013 -0.00001 -0.00014 -3.13979 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001138 0.000006 NO RMS Displacement 0.000297 0.000004 NO Predicted change in Energy=-2.548844D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992888 7.927680 6.677179 2 9 0 -2.007188 10.812288 2.835630 3 9 0 2.411860 9.469633 -0.000253 4 8 0 1.072980 8.393500 4.471047 5 7 0 1.117266 11.169580 5.084541 6 7 0 2.151489 10.906484 5.915216 7 7 0 2.700006 12.550434 4.462670 8 7 0 -0.511363 7.358202 6.486189 9 7 0 3.789819 4.282007 11.978646 10 6 0 3.071447 11.759076 5.503754 11 6 0 1.464462 12.144982 4.227286 12 6 0 -0.104939 10.396138 5.145244 13 6 0 -0.064520 9.169040 4.193339 14 6 0 -1.365196 8.319411 4.372096 15 6 0 -1.373709 7.104190 3.433489 16 6 0 -1.499356 7.859285 5.800297 17 6 0 -2.209237 7.235689 8.040496 18 6 0 -0.890917 7.007143 7.765297 19 6 0 2.997899 4.744340 11.268455 20 6 0 0.109723 6.429045 8.681377 21 6 0 -0.108346 6.398549 10.064199 22 6 0 0.832874 5.843712 10.916346 23 6 0 2.017552 5.316253 10.389625 24 6 0 2.251305 5.348982 9.010540 25 6 0 1.300629 5.902648 8.167330 26 6 0 0.062352 9.652422 2.751265 27 6 0 1.187879 9.325564 1.997019 28 6 0 1.313108 9.799808 0.701454 29 6 0 0.352736 10.600355 0.105728 30 6 0 -0.775800 10.932611 0.846812 31 6 0 -0.899417 10.457756 2.141240 32 1 0 4.042389 11.816389 5.975125 33 1 0 0.795287 12.524269 3.468487 34 1 0 0.904877 7.946737 5.320352 35 1 0 -2.219823 8.956976 4.135782 36 1 0 -2.757740 7.022082 8.945723 37 1 0 -1.011516 6.825699 10.485805 38 1 0 0.658305 5.825573 11.985905 39 1 0 3.170024 4.940476 8.605454 40 1 0 1.475449 5.924318 7.098177 41 1 0 1.961243 8.705605 2.430021 42 1 0 0.485208 10.953905 -0.909501 43 1 0 -1.559169 11.555853 0.432529 44 1 0 -0.946208 11.045224 4.900578 45 1 0 -0.210431 10.061409 6.177532 46 1 0 -0.494470 6.482360 3.614594 47 1 0 -2.270256 6.502749 3.599932 48 1 0 -1.365041 7.426578 2.389909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904087 0.000000 3 F 8.727945 5.419681 0.000000 4 O 4.649224 4.244121 4.789905 0.000000 5 N 5.471725 3.866196 5.515517 2.843406 0.000000 6 N 5.993202 5.175647 6.093037 3.092554 1.352353 7 N 7.660479 5.275043 5.430658 4.464010 2.190558 8 N 2.553184 5.243547 7.421409 2.764558 4.375346 9 N 9.348882 12.642967 13.126472 8.980514 10.104944 10 C 7.268609 5.814450 5.997558 4.048142 2.083764 11 C 6.607237 3.970533 5.091870 3.779722 1.344188 12 C 4.096383 3.020935 5.802485 2.419213 1.447647 13 C 4.035563 2.884024 4.879450 1.404454 2.488577 14 C 2.848901 2.997886 5.891231 2.441307 3.846252 15 C 3.717714 3.809032 5.631735 2.953834 5.045624 16 C 1.733273 4.215136 7.178943 2.944351 4.279844 17 C 1.718021 6.318507 9.539324 4.985423 5.939595 18 C 2.539620 6.326674 8.790675 4.078107 5.342764 19 C 8.191642 11.531844 12.233381 7.951505 9.113796 20 C 3.986089 7.607029 9.482390 4.744873 6.035316 21 C 4.704331 8.679799 10.820176 6.054644 7.004417 22 C 6.078644 9.902054 11.610885 6.935485 7.902892 23 C 6.760644 10.171911 11.196232 6.737301 7.950840 24 C 6.292521 9.279655 9.909588 5.591470 7.111883 25 C 4.975499 7.967010 8.981517 4.463035 6.105554 26 C 5.265171 2.373901 3.622768 2.358793 2.976372 27 C 6.429369 3.622440 2.346909 2.646273 3.596968 28 C 7.599720 4.074823 1.344867 4.030533 4.596312 29 C 7.843491 3.614764 2.351544 4.944186 5.069232 30 C 6.923746 2.342261 3.608186 4.795847 4.647387 31 C 5.599879 1.354632 4.065334 3.685038 3.638231 32 H 8.069080 6.889269 6.623521 4.774496 3.125356 33 H 6.765693 3.344436 4.896556 4.259753 2.133186 34 H 4.127216 4.781773 5.735770 0.974256 3.238431 35 H 2.848820 2.275477 6.230738 3.357448 4.114841 36 H 2.453915 7.229262 10.618181 6.047969 6.864848 37 H 4.432362 8.683861 11.343161 6.555946 7.250839 38 H 6.777362 10.756380 12.649985 7.952314 8.740588 39 H 7.114992 9.724843 9.754295 5.780509 7.443949 40 H 4.914950 7.361408 7.989608 3.627762 5.629903 41 H 6.571676 4.511217 2.587089 2.247712 3.718864 42 H 8.877662 4.500899 2.596494 5.987607 6.031132 43 H 7.363072 2.555093 4.506516 5.765268 5.380866 44 H 4.130895 2.333227 6.146320 3.360544 2.075387 45 H 3.541824 3.867876 6.737332 2.709457 2.045837 46 H 4.208380 4.652245 5.517035 2.615887 5.169958 47 H 3.467286 4.384689 6.609535 3.938402 5.954719 48 H 4.613206 3.474774 4.914462 3.348137 5.237648 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472929 6.431702 0.000000 9 N 9.128691 11.226953 7.624318 0.000000 10 C 1.320052 1.359438 5.759288 9.916998 0.000000 11 C 2.203405 1.321501 5.649760 11.283494 2.088228 12 C 2.438191 3.602029 3.345500 9.962285 3.474990 13 C 3.300646 4.375953 2.955666 9.967448 4.273144 14 C 4.630468 5.868187 2.474336 10.036653 5.726757 15 C 5.748341 6.878658 3.182316 10.375280 6.761167 16 C 4.756816 6.436673 1.302944 8.885060 6.015692 17 C 6.083378 8.071432 2.305137 7.760279 7.401467 18 C 5.280520 7.384452 1.379645 6.862067 6.587547 19 C 8.206436 10.360625 6.482072 1.159854 9.079851 20 C 5.645167 7.872639 2.463317 5.387473 6.875924 21 C 6.530114 8.781210 3.726327 4.831206 7.722952 22 C 7.237521 9.492957 4.871031 3.508693 8.324595 23 C 7.161631 9.376988 5.079545 2.595301 8.154287 24 C 6.362140 8.529089 4.247546 3.509290 7.352516 25 C 5.552869 7.737947 2.868482 4.832046 6.672944 26 C 3.993464 4.276050 4.420662 11.308401 4.590081 27 C 4.333604 4.331945 5.187541 11.482179 4.665512 28 C 5.395454 4.861705 6.538600 12.796690 5.476548 29 C 6.089284 5.319345 7.208919 13.881688 6.154082 30 C 5.853070 5.270010 6.681983 13.747478 6.096841 31 C 4.873631 4.766989 5.351299 12.526108 5.363553 32 H 2.099290 2.151356 6.393222 9.637062 1.080835 33 H 3.231563 2.148730 6.123897 12.219858 3.147815 34 H 3.266192 5.015190 1.926469 8.129331 4.388803 35 H 5.106401 6.101189 3.316523 10.930766 6.141714 36 H 6.955076 8.969249 3.347909 7.718624 8.262305 37 H 6.895483 9.100886 4.065789 5.634870 8.113546 38 H 8.055961 10.295210 5.827860 3.491278 9.113067 39 H 6.623295 8.677271 4.887668 3.492299 7.491566 40 H 5.165114 7.235389 2.525466 5.645571 6.255701 41 H 4.126335 4.411365 4.937791 10.681205 4.472591 42 H 7.025347 6.026148 8.283626 14.884186 6.961808 43 H 6.652106 5.947419 7.440764 14.657193 6.870315 44 H 3.262586 3.968916 4.037002 10.875206 4.124920 45 H 2.522226 4.196026 2.737364 9.113529 3.755898 46 H 5.645071 6.909807 3.002239 9.651635 6.642923 47 H 6.656219 7.875425 3.486543 10.576344 7.732225 48 H 6.074827 6.861111 4.184848 11.331584 6.938948 11 12 13 14 15 11 C 0.000000 12 C 2.522721 0.000000 13 C 3.345918 1.553552 0.000000 14 C 4.760559 2.549274 1.563835 0.000000 15 C 5.839085 3.921327 2.560265 1.535519 0.000000 16 C 5.442957 2.968016 2.521215 1.506477 2.487516 17 C 7.220651 4.774829 4.810226 3.917144 4.684006 18 C 6.668037 4.355195 4.256244 3.668896 4.359709 19 C 10.329520 8.891801 8.888962 8.909405 9.277205 20 C 7.371986 5.318660 5.261218 4.931406 5.495154 21 C 8.340550 6.338521 6.491883 6.137542 6.787149 22 C 9.211321 7.410108 7.553936 7.334017 7.902592 23 C 9.214764 7.603534 7.587684 7.528120 7.942618 24 C 8.347710 6.779837 6.569727 6.589210 6.879315 25 C 7.383599 5.594648 5.322176 5.229835 5.568217 26 C 3.218293 2.512417 1.526215 2.538091 3.003529 27 C 3.605511 3.567749 2.533146 3.629260 3.682347 28 C 4.237244 4.702524 3.806440 4.778964 4.685014 29 C 4.539719 5.064375 4.351015 5.133799 5.126186 30 C 4.232756 4.383421 3.849071 4.427621 4.658884 31 C 3.575786 3.107899 2.562997 3.125090 3.625089 32 H 3.131872 4.461630 5.200954 6.636304 7.615698 33 H 1.080477 2.854972 3.538677 4.813006 5.838067 34 H 4.374151 2.655176 1.924556 2.488233 3.076051 35 H 4.872957 2.750079 2.166475 1.092117 2.154516 36 H 8.144615 5.732822 5.869243 4.953817 5.683926 37 H 8.578712 6.487797 6.781089 6.303467 7.067100 38 H 10.038974 8.262400 8.510307 8.263405 8.883004 39 H 8.601291 7.243113 6.914462 7.064470 7.216397 40 H 6.851190 5.129206 4.619287 4.608389 4.789544 41 H 3.912322 3.807814 2.725396 3.871175 3.833195 42 H 5.363224 6.108953 5.433868 6.185452 6.094050 43 H 4.887698 5.066498 4.698355 5.102193 5.371914 44 H 2.733884 1.090371 2.190348 2.808007 4.226921 45 H 3.309079 1.090316 2.180512 2.761818 4.198587 46 H 6.023130 4.220460 2.781736 2.169500 1.092031 47 H 6.795328 4.715408 3.510914 2.171551 1.092351 48 H 5.800464 4.242407 2.824870 2.173987 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431316 0.000000 18 C 2.226560 1.365992 0.000000 19 C 7.734917 6.613683 5.702218 0.000000 20 C 3.596574 2.537514 1.474680 4.227619 0.000000 21 C 4.716940 3.034785 2.503549 3.719597 1.400244 22 C 5.972922 4.411638 3.775465 2.453555 2.420878 23 C 6.316453 5.202728 4.266778 1.435447 2.792173 24 C 5.538479 4.939340 3.764796 2.453808 2.421004 25 C 4.155863 3.756627 2.486849 3.720131 1.399856 26 C 3.866635 6.243131 5.748629 10.259105 6.749713 27 C 4.882226 7.240967 6.555113 10.498729 7.364298 28 C 6.137897 8.534820 7.909145 11.834601 8.745818 29 C 6.585729 8.991398 8.551424 12.880073 9.539426 30 C 5.874170 8.214077 7.955374 12.694335 9.080014 31 C 4.527767 6.848253 6.598244 11.451561 7.747404 32 H 6.811768 8.020686 7.118362 8.895177 7.198135 33 H 5.697789 7.609173 7.193368 11.234692 8.049595 34 H 2.453229 4.195531 3.175763 7.072200 3.772552 35 H 2.120049 4.267287 4.329113 9.790094 5.699092 36 H 3.489720 1.079778 2.208768 6.611397 2.940054 37 H 4.822890 2.753572 2.729218 4.584758 2.161127 38 H 6.859536 5.077152 4.648627 2.675350 3.403679 39 H 6.179924 5.875681 4.633381 2.675756 3.403975 40 H 3.778632 4.023005 2.686494 4.593628 2.150925 41 H 4.904158 7.143598 6.283690 9.740851 6.905816 42 H 7.650918 10.059205 9.629266 13.898738 10.611328 43 H 6.517754 8.773116 8.654872 13.586054 9.854585 44 H 3.356438 5.095772 4.951340 9.788104 6.059583 45 H 2.579338 3.930720 3.508932 8.030075 4.423326 46 H 2.771826 4.805886 4.202488 8.590631 5.102958 47 H 2.697422 4.501060 4.416702 9.468458 5.611667 48 H 3.440352 5.716489 5.412533 10.249791 6.538545 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407636 1.399683 0.000000 24 C 2.789219 2.426686 1.399138 0.000000 25 C 2.414382 2.789150 2.407577 1.386122 0.000000 26 C 8.005988 9.042595 8.998317 7.905039 6.702828 27 C 8.679114 9.581426 9.338028 8.132254 7.057040 28 C 10.062310 10.964732 10.698558 9.472644 8.421836 29 C 10.818453 11.820561 11.681262 10.510812 9.378507 30 C 10.293855 11.396501 11.419788 10.343439 9.121517 31 C 8.937351 10.064429 10.147887 9.122166 7.867845 32 H 7.956263 8.389847 8.114157 7.365398 6.877162 33 H 9.046791 10.005092 10.067352 9.182543 8.135132 34 H 5.091915 5.978549 5.818506 4.709425 3.527067 35 H 6.793380 8.061477 8.385747 7.534711 6.162458 36 H 2.942630 4.261974 5.272392 5.281477 4.281284 37 H 1.084400 2.133410 3.385695 3.873384 3.401964 38 H 2.146860 1.083863 2.157561 3.408458 3.872988 39 H 3.873193 3.408567 2.157004 1.083982 2.147642 40 H 3.395673 3.872702 3.390759 2.142451 1.083569 41 H 8.239320 9.026703 8.651368 7.392854 6.419478 42 H 11.896456 12.887420 12.720119 11.530025 10.419644 43 H 11.021422 12.176241 12.282886 11.252877 9.998216 44 H 6.996899 8.149254 8.469629 7.717711 6.493539 45 H 5.341643 6.429138 6.724741 6.024372 4.851587 46 H 6.461697 7.448845 7.319228 6.159550 4.928068 47 H 6.816998 7.974564 8.117450 7.144954 5.828591 48 H 7.844161 8.946308 8.938168 7.824776 6.542687 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825202 2.428897 1.384948 0.000000 30 C 2.443015 2.785967 2.380737 1.390393 0.000000 31 C 1.394881 2.378963 2.720504 2.394062 1.384309 32 H 5.560281 5.493430 6.271139 7.038616 7.091940 33 H 3.049444 3.542747 3.917562 3.899416 3.445993 34 H 3.196783 3.609127 4.993470 5.876977 5.634952 35 H 2.758415 4.040123 4.998657 5.055699 4.099470 36 H 7.296775 8.316155 9.604975 10.031182 9.209380 37 H 8.304617 9.118451 10.487264 11.129026 10.480099 38 H 10.013916 10.597558 11.981742 12.807440 12.337661 39 H 8.132133 8.174920 9.462265 10.593238 10.567485 40 H 5.898411 6.137832 7.480898 8.486469 8.320498 41 H 2.146031 1.081634 2.145997 3.402898 3.867495 42 H 3.908180 3.404864 2.147681 1.083160 2.162228 43 H 3.410119 3.868861 3.377275 2.162211 1.083387 44 H 2.752570 3.992770 4.928307 4.987560 4.058908 45 H 3.461357 4.469164 5.690082 6.121636 5.430949 46 H 3.332368 3.678404 4.770658 5.476110 5.248285 47 H 4.010204 4.743028 5.666769 5.989985 5.425564 48 H 2.668784 3.205918 3.956713 4.270960 3.875645 31 32 33 34 35 31 C 0.000000 32 H 6.400470 0.000000 33 H 2.983971 4.162692 0.000000 34 H 4.434800 5.024632 4.939152 0.000000 35 H 2.823829 7.125639 4.718236 3.491065 0.000000 36 H 7.845904 8.834681 8.538043 5.235749 5.212361 37 H 9.101438 8.413987 9.218513 5.622383 6.806257 38 H 10.990953 9.136267 10.836868 6.999266 8.928255 39 H 9.422674 7.413355 9.462649 4.996037 8.072217 40 H 7.124835 6.524334 7.562845 2.752525 5.623863 41 H 3.367017 5.155183 4.125537 3.169512 4.522623 42 H 3.386793 7.797146 4.661434 6.930386 6.062986 43 H 2.135599 7.884523 3.962111 6.556527 4.572167 44 H 2.821569 5.160954 2.696528 3.633642 2.562770 45 H 4.113812 4.605149 3.796850 2.539785 3.070207 46 H 4.258935 7.389659 6.179764 2.648052 3.061405 47 H 4.432726 8.586373 6.758220 3.889269 2.512550 48 H 3.076797 7.833551 5.640638 3.743072 2.474034 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726913 2.457408 0.000000 39 H 6.291841 4.957324 4.303438 0.000000 40 H 4.747463 4.298082 4.956547 2.472127 0.000000 41 H 8.219333 8.790165 10.065145 7.333029 5.455569 42 H 11.095106 12.212095 13.878805 11.571686 9.507903 43 H 9.719368 11.123966 13.085633 11.529318 9.238720 44 H 5.985861 7.000244 8.945451 8.242416 6.075982 45 H 4.836236 5.447272 7.241147 6.598957 4.561283 46 H 5.816754 6.899185 8.475795 6.380800 4.040710 47 H 5.393036 7.007422 8.908400 7.555964 5.157772 48 H 6.714308 8.125858 9.936815 8.085822 5.700259 41 42 43 44 45 41 H 0.000000 42 H 4.287883 0.000000 43 H 4.950474 2.518504 0.000000 44 H 4.475572 5.984505 4.538713 0.000000 45 H 4.538525 7.176802 6.087488 1.771969 0.000000 46 H 3.518033 6.435986 6.082717 4.762095 4.411227 47 H 4.911909 6.909440 6.005993 4.907022 4.852934 48 H 3.563943 5.172191 4.573832 4.424193 4.756212 46 47 48 46 H 0.000000 47 H 1.775964 0.000000 48 H 1.774625 1.771166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319151 0.0729738 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4787762727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4363201436 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000084 0.000139 -0.000125 Rot= 1.000000 -0.000004 0.000000 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2932 2792. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2803 2684. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000854 0.000001152 0.000002542 2 9 0.000001251 0.000001961 0.000000784 3 9 -0.000001913 -0.000000093 -0.000000375 4 8 -0.000000478 -0.000000392 -0.000001768 5 7 -0.000000420 -0.000001844 0.000001192 6 7 0.000002521 -0.000000762 -0.000000848 7 7 0.000000189 -0.000001790 -0.000001224 8 7 0.000001432 -0.000000559 -0.000001252 9 7 0.000001877 -0.000004450 -0.000001185 10 6 0.000003799 -0.000002176 -0.000000085 11 6 0.000003518 0.000000149 -0.000000290 12 6 0.000004281 0.000002711 0.000000437 13 6 0.000001174 -0.000001323 0.000002575 14 6 -0.000003024 -0.000000955 -0.000001331 15 6 -0.000001918 0.000001068 0.000000641 16 6 0.000001129 0.000002368 0.000001708 17 6 -0.000000291 0.000002247 0.000000921 18 6 -0.000001072 0.000000628 0.000000763 19 6 -0.000004599 -0.000000451 -0.000002855 20 6 -0.000000829 -0.000000644 -0.000000727 21 6 0.000000303 -0.000000722 0.000000662 22 6 -0.000001472 -0.000000195 0.000000813 23 6 0.000003304 -0.000003206 -0.000000968 24 6 -0.000000113 -0.000001308 -0.000002565 25 6 0.000000517 -0.000001083 -0.000001099 26 6 0.000001105 0.000002580 -0.000000597 27 6 -0.000001941 -0.000000220 0.000001964 28 6 0.000002165 -0.000002134 -0.000002352 29 6 -0.000002388 0.000002156 0.000000733 30 6 -0.000001904 0.000001974 0.000001633 31 6 -0.000001346 0.000000169 0.000000675 32 1 0.000002092 -0.000002347 -0.000000559 33 1 0.000001214 0.000000549 0.000000513 34 1 -0.000001631 0.000000730 -0.000000108 35 1 0.000000235 0.000000164 0.000001107 36 1 0.000000117 0.000000985 0.000001135 37 1 0.000001369 0.000000056 0.000000550 38 1 0.000000789 -0.000000744 -0.000000772 39 1 -0.000001011 -0.000001985 -0.000001696 40 1 -0.000001166 -0.000001220 -0.000000918 41 1 -0.000001420 -0.000000849 -0.000000436 42 1 -0.000000368 0.000000950 -0.000000561 43 1 -0.000000067 0.000001892 0.000001413 44 1 0.000000856 -0.000000084 0.000000171 45 1 0.000000397 0.000000652 -0.000000057 46 1 -0.000002013 0.000001278 0.000000195 47 1 -0.000001733 0.000002740 0.000000950 48 1 -0.000001659 0.000002379 0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004599 RMS 0.000001590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002885 RMS 0.000000673 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 DE= -2.49D-08 DEPred=-2.55D-08 R= 9.76D-01 Trust test= 9.76D-01 RLast= 1.36D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00138 0.00296 0.00379 0.00520 Eigenvalues --- 0.00604 0.00828 0.00863 0.01103 0.01344 Eigenvalues --- 0.01458 0.01616 0.01692 0.01874 0.01887 Eigenvalues --- 0.02017 0.02041 0.02102 0.02122 0.02149 Eigenvalues --- 0.02162 0.02222 0.02230 0.02246 0.02286 Eigenvalues --- 0.02337 0.02415 0.02488 0.02538 0.02655 Eigenvalues --- 0.02823 0.03102 0.03406 0.03905 0.04255 Eigenvalues --- 0.04616 0.04782 0.04809 0.05333 0.05388 Eigenvalues --- 0.05542 0.05790 0.06207 0.06443 0.07155 Eigenvalues --- 0.07388 0.07879 0.08273 0.09072 0.11240 Eigenvalues --- 0.12082 0.13016 0.13597 0.14014 0.14582 Eigenvalues --- 0.14839 0.15097 0.15286 0.15370 0.15649 Eigenvalues --- 0.15839 0.15931 0.15992 0.16099 0.16889 Eigenvalues --- 0.17395 0.17748 0.18553 0.19996 0.20186 Eigenvalues --- 0.20658 0.21148 0.21521 0.22007 0.22140 Eigenvalues --- 0.22645 0.22887 0.23084 0.23404 0.23641 Eigenvalues --- 0.24651 0.25208 0.25590 0.26333 0.27132 Eigenvalues --- 0.27358 0.28584 0.29431 0.29848 0.30394 Eigenvalues --- 0.31837 0.32505 0.33142 0.34042 0.34145 Eigenvalues --- 0.34478 0.34636 0.34695 0.34803 0.35158 Eigenvalues --- 0.35177 0.35276 0.35467 0.35516 0.35567 Eigenvalues --- 0.35701 0.35839 0.35909 0.36051 0.36791 Eigenvalues --- 0.37064 0.37892 0.38713 0.39291 0.41132 Eigenvalues --- 0.41444 0.41996 0.42640 0.43442 0.43924 Eigenvalues --- 0.45539 0.45623 0.46069 0.46512 0.47231 Eigenvalues --- 0.48178 0.48570 0.48977 0.49231 0.50002 Eigenvalues --- 0.50569 0.51964 0.53666 0.53829 0.59665 Eigenvalues --- 0.61115 0.66401 1.26910 Eigenvalue 1 is 5.60D-11 Eigenvector: D52 D17 D63 D65 D19 1 0.21782 0.21265 0.19987 0.19773 0.18483 D53 D48 D67 D81 D50 1 0.17859 0.17854 0.17635 -0.17029 0.16822 En-DIIS/RFO-DIIS IScMMF= 0 using points: 149 148 147 146 145 RFO step: Lambda=-2.46784727D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.13675 0.00569 0.41428 0.42445 0.01882 Iteration 1 RMS(Cart)= 0.00008569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27541 0.00000 0.00001 0.00000 0.00001 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 -0.00001 -0.00001 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00001 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84107 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73566 0.00000 -0.00001 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49453 R11 2.56897 0.00000 0.00000 0.00000 0.00001 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00001 -0.00001 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00001 0.00001 0.00002 2.95524 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 -0.00001 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 -0.00001 0.00000 0.00000 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 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-3.13979 0.00000 0.00001 0.00000 0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000440 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-4.059407D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992942 7.927576 6.677136 2 9 0 -2.007151 10.812346 2.835692 3 9 0 2.411827 9.469617 -0.000269 4 8 0 1.072956 8.393441 4.471031 5 7 0 1.117303 11.169516 5.084561 6 7 0 2.151567 10.906333 5.915158 7 7 0 2.700048 12.550370 4.462694 8 7 0 -0.511396 7.358166 6.486173 9 7 0 3.789907 4.282240 11.978662 10 6 0 3.071526 11.758927 5.503705 11 6 0 1.464476 12.144977 4.227362 12 6 0 -0.104915 10.396098 5.145264 13 6 0 -0.064529 9.169012 4.193344 14 6 0 -1.365221 8.319389 4.372080 15 6 0 -1.373732 7.104197 3.433441 16 6 0 -1.499390 7.859242 5.800276 17 6 0 -2.209291 7.235592 8.040456 18 6 0 -0.890962 7.007086 7.765273 19 6 0 2.997951 4.744526 11.268479 20 6 0 0.109691 6.429029 8.681366 21 6 0 -0.108386 6.398538 10.064189 22 6 0 0.832863 5.843769 10.916350 23 6 0 2.017578 5.316374 10.389638 24 6 0 2.251337 5.349095 9.010553 25 6 0 1.300629 5.902690 8.167332 26 6 0 0.062349 9.652422 2.751278 27 6 0 1.187857 9.325541 1.997013 28 6 0 1.313091 9.799811 0.701458 29 6 0 0.352738 10.600411 0.105764 30 6 0 -0.775781 10.932685 0.846867 31 6 0 -0.899403 10.457796 2.141281 32 1 0 4.042496 11.816177 5.975024 33 1 0 0.795258 12.524349 3.468643 34 1 0 0.904847 7.946688 5.320338 35 1 0 -2.219845 8.956955 4.135767 36 1 0 -2.757798 7.021951 8.945672 37 1 0 -1.011579 6.825644 10.485785 38 1 0 0.658292 5.825641 11.985908 39 1 0 3.170083 4.940640 8.605478 40 1 0 1.475447 5.924351 7.098179 41 1 0 1.961199 8.705538 2.429994 42 1 0 0.485220 10.953986 -0.909456 43 1 0 -1.559130 11.555968 0.432612 44 1 0 -0.946174 11.045199 4.900602 45 1 0 -0.210425 10.061365 6.177548 46 1 0 -0.494517 6.482334 3.614544 47 1 0 -2.270304 6.502782 3.599840 48 1 0 -1.365029 7.426629 2.389875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904119 0.000000 3 F 8.727952 5.419683 0.000000 4 O 4.649243 4.244113 4.789911 0.000000 5 N 5.471799 3.866160 5.515518 2.843409 0.000000 6 N 5.993295 5.175605 6.092960 3.092496 1.352354 7 N 7.660556 5.274997 5.430667 4.464029 2.190561 8 N 2.553187 5.243535 7.421414 2.764555 4.375336 9 N 9.348887 12.642867 13.126415 8.980441 10.104752 10 C 7.268698 5.814402 5.997488 4.048110 2.083765 11 C 6.607302 3.970497 5.091943 3.779773 1.344189 12 C 4.096454 3.020909 5.802488 2.419216 1.447645 13 C 4.035591 2.884016 4.879456 1.404455 2.488575 14 C 2.848908 2.997899 5.891227 2.441308 3.846268 15 C 3.717707 3.809054 5.631699 2.953816 5.045619 16 C 1.733278 4.215140 7.178944 2.944354 4.279864 17 C 1.718020 6.318513 9.539331 4.985434 5.939638 18 C 2.539619 6.326662 8.790683 4.078110 5.342768 19 C 8.191644 11.531755 12.233343 7.951445 9.113626 20 C 3.986090 7.606997 9.482394 4.744862 6.035272 21 C 4.704333 8.679757 10.820180 6.054636 7.004373 22 C 6.078648 9.901993 11.610877 6.935460 7.902800 23 C 6.760647 10.171836 11.196205 6.737251 7.950698 24 C 6.292524 9.279588 9.909559 5.591411 7.111733 25 C 4.975500 7.966965 8.981505 4.462994 6.105452 26 C 5.265194 2.373896 3.622771 2.358794 2.976358 27 C 6.429381 3.622437 2.346912 2.646276 3.596967 28 C 7.599732 4.074824 1.344867 4.030536 4.596304 29 C 7.843504 3.614761 2.351549 4.944187 5.069206 30 C 6.923765 2.342259 3.608192 4.795847 4.647354 31 C 5.599902 1.354629 4.065338 3.685037 3.638206 32 H 8.069175 6.889218 6.623409 4.774441 3.125357 33 H 6.765738 3.344410 4.896736 4.259848 2.133185 34 H 4.127230 4.781757 5.735779 0.974254 3.238417 35 H 2.848834 2.275502 6.230730 3.357452 4.114874 36 H 2.453916 7.229276 10.618190 6.047981 6.864903 37 H 4.432365 8.683829 11.343175 6.555955 7.250834 38 H 6.777367 10.756313 12.649975 7.952290 8.740497 39 H 7.114996 9.724768 9.754253 5.780435 7.443766 40 H 4.914946 7.361371 7.989598 3.627714 5.629803 41 H 6.571679 4.511213 2.587094 2.247713 3.718881 42 H 8.877677 4.500901 2.596495 5.987609 6.031104 43 H 7.363093 2.555091 4.506522 5.765266 5.380824 44 H 4.130969 2.333184 6.146313 3.360542 2.075388 45 H 3.541899 3.867842 6.737342 2.709472 2.045844 46 H 4.208363 4.652277 5.517025 2.615887 5.169969 47 H 3.467274 4.384691 6.609481 3.938395 5.954719 48 H 4.613205 3.474789 4.914390 3.348090 5.237605 6 7 8 9 10 6 N 0.000000 7 N 2.261269 0.000000 8 N 4.472910 6.431704 0.000000 9 N 9.128464 11.226733 7.624301 0.000000 10 C 1.320051 1.359441 5.759277 9.916754 0.000000 11 C 2.203404 1.321500 5.649766 11.283303 2.088227 12 C 2.438194 3.602028 3.345488 9.962140 3.474991 13 C 3.300607 4.375958 2.955659 9.967366 4.273118 14 C 4.630461 5.868204 2.474339 10.036633 5.726755 15 C 5.748295 6.878651 3.182341 10.375327 6.761126 16 C 4.756832 6.436698 1.302944 8.885047 6.015710 17 C 6.083446 8.071484 2.305139 7.760292 7.401533 18 C 5.280534 7.384468 1.379647 6.862067 6.587564 19 C 8.206234 10.360436 6.482058 1.159855 9.079640 20 C 5.645124 7.872608 2.463315 5.387472 6.875887 21 C 6.530089 8.781178 3.726326 4.831212 7.722929 22 C 7.237434 9.492868 4.871026 3.508702 8.324508 23 C 7.161464 9.376839 5.079534 2.595300 8.154118 24 C 6.361943 8.528934 4.247535 3.509281 7.352323 25 C 5.552732 7.737852 2.868474 4.832039 6.672818 26 C 3.993402 4.276038 4.420660 11.308323 4.590028 27 C 4.333532 4.331954 5.187541 11.482110 4.665454 28 C 5.395378 4.861699 6.538602 12.796622 5.476477 29 C 6.089206 5.319308 7.208918 13.881611 6.154001 30 C 5.853002 5.269962 6.681980 13.747392 6.096768 31 C 4.873577 4.766956 5.351293 12.526020 5.363498 32 H 2.099289 2.151360 6.393205 9.636788 1.080835 33 H 3.231561 2.148731 6.123910 12.219686 3.147816 34 H 3.266132 5.015195 1.926466 8.129270 4.388768 35 H 5.106422 6.101218 3.316524 10.930740 6.141734 36 H 6.955165 8.969314 3.347910 7.718645 8.262391 37 H 6.895517 9.100895 4.065792 5.634878 8.113579 38 H 8.055887 10.295120 5.827855 3.491296 9.112988 39 H 6.623042 8.677072 4.887655 3.492284 7.491312 40 H 5.164961 7.235299 2.525455 5.645562 6.255565 41 H 4.126271 4.411406 4.937786 10.681142 4.472551 42 H 7.025264 6.026101 8.283628 14.884110 6.961719 43 H 6.652038 5.947352 7.440759 14.657101 6.870236 44 H 3.262608 3.968909 4.036989 10.875064 4.124931 45 H 2.522266 4.196036 2.737356 9.113390 3.755926 46 H 5.645028 6.909823 3.002268 9.651692 6.642892 47 H 6.656193 7.875420 3.486597 10.576466 7.732200 48 H 6.074736 6.861061 4.184858 11.331610 6.938859 11 12 13 14 15 11 C 0.000000 12 C 2.522719 0.000000 13 C 3.345950 1.553551 0.000000 14 C 4.760594 2.549295 1.563844 0.000000 15 C 5.839110 3.921333 2.560260 1.535515 0.000000 16 C 5.442985 2.968036 2.521221 1.506479 2.487527 17 C 7.220686 4.774864 4.810238 3.917148 4.684016 18 C 6.668045 4.355194 4.256242 3.668899 4.359732 19 C 10.329353 8.891670 8.888891 8.909390 9.277256 20 C 7.371951 5.318619 5.261198 4.931407 5.495190 21 C 8.340504 6.338479 6.491862 6.137541 6.787184 22 C 9.211227 7.410030 7.553897 7.334012 7.902636 23 C 9.214629 7.603422 7.587624 7.528109 7.942667 24 C 8.347579 6.779721 6.569665 6.589201 6.879366 25 C 7.383519 5.594566 5.322133 5.229831 5.568263 26 C 3.218325 2.512410 1.526217 2.538097 3.003520 27 C 3.605578 3.567750 2.533149 3.629255 3.682314 28 C 4.237301 4.702523 3.806444 4.778962 4.684986 29 C 4.539737 5.064361 4.351014 5.133799 5.126173 30 C 4.232747 4.383401 3.849069 4.427627 4.658887 31 C 3.575785 3.107883 2.562995 3.125098 3.625092 32 H 3.131872 4.461631 5.200915 6.636291 7.615638 33 H 1.080478 2.854965 3.538744 4.813061 5.838134 34 H 4.374176 2.655161 1.924547 2.488234 3.076052 35 H 4.872996 2.750117 2.166488 1.092115 2.154502 36 H 8.144658 5.732867 5.869259 4.953823 5.683933 37 H 8.578695 6.487784 6.781083 6.303469 7.067128 38 H 10.038873 8.262322 8.510267 8.263399 8.883046 39 H 8.601132 7.242977 6.914388 7.064459 7.216453 40 H 6.851124 5.129127 4.619244 4.608386 4.789589 41 H 3.912418 3.807823 2.725397 3.871161 3.833141 42 H 5.363236 6.108939 5.433868 6.185455 6.094041 43 H 4.887664 5.066472 4.698351 5.102202 5.371929 44 H 2.733862 1.090371 2.190340 2.808020 4.226921 45 H 3.309072 1.090315 2.180514 2.761838 4.198601 46 H 6.023182 4.220479 2.781751 2.169506 1.092031 47 H 6.795346 4.715417 3.510908 2.171541 1.092350 48 H 5.800454 4.242382 2.824837 2.173973 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.226560 1.365991 0.000000 19 C 7.734906 6.613691 5.702216 0.000000 20 C 3.596572 2.537515 1.474680 4.227617 0.000000 21 C 4.716938 3.034791 2.503551 3.719596 1.400245 22 C 5.972918 4.411647 3.775468 2.453556 2.420880 23 C 6.316445 5.202737 4.266778 1.435445 2.792172 24 C 5.538472 4.939348 3.764797 2.453806 2.421006 25 C 4.155859 3.756629 2.486848 3.720128 1.399857 26 C 3.866641 6.243142 5.748631 10.259040 6.749700 27 C 4.882226 7.240974 6.555116 10.498676 7.364292 28 C 6.137899 8.534828 7.909150 11.834550 8.745815 29 C 6.585730 8.991403 8.551424 12.880013 9.539415 30 C 5.874174 8.214083 7.955371 12.694264 9.079997 31 C 4.527771 6.848260 6.598239 11.451487 7.747383 32 H 6.811782 8.020761 7.118382 8.894941 7.198098 33 H 5.697819 7.609188 7.193369 11.234542 8.049560 34 H 2.453231 4.195539 3.175765 7.072149 3.772542 35 H 2.120051 4.267294 4.329115 9.790073 5.699089 36 H 3.489723 1.079778 2.208765 6.611410 2.940052 37 H 4.822892 2.753580 2.729223 4.584757 2.161128 38 H 6.859531 5.077163 4.648630 2.675353 3.403680 39 H 6.179917 5.875688 4.633382 2.675755 3.403978 40 H 3.778626 4.023000 2.686489 4.593627 2.150924 41 H 4.904151 7.143599 6.283690 9.740805 6.905812 42 H 7.650922 10.059213 9.629269 13.898680 10.611321 43 H 6.517758 8.773121 8.654866 13.585976 9.854564 44 H 3.356454 5.095807 4.951338 9.787975 6.059542 45 H 2.579362 3.930762 3.508935 8.029946 4.423285 46 H 2.771835 4.805886 4.202509 8.590694 5.102998 47 H 2.697445 4.501089 4.416757 9.468579 5.611749 48 H 3.440355 5.716497 5.412547 10.249823 6.538568 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407637 1.399686 0.000000 24 C 2.789224 2.426692 1.399139 0.000000 25 C 2.414385 2.789153 2.407576 1.386122 0.000000 26 C 8.005972 9.042562 8.998265 7.904987 6.702796 27 C 8.679108 9.581405 9.337987 8.132210 7.057015 28 C 10.062305 10.964712 10.698520 9.472605 8.421816 29 C 10.818438 11.820529 11.681215 10.510769 9.378484 30 C 10.293829 11.396459 11.419731 10.343388 9.121487 31 C 8.937324 10.064384 10.147826 9.122110 7.867809 32 H 7.956250 8.389762 8.113972 7.365178 6.877018 33 H 9.046732 10.004994 10.067231 9.182440 8.135075 34 H 5.091908 5.978527 5.818463 4.709374 3.527031 35 H 6.793375 8.061467 8.385730 7.534697 6.162450 36 H 2.942637 4.261986 5.272404 5.281486 4.281284 37 H 1.084399 2.133408 3.385695 3.873387 3.401967 38 H 2.146860 1.083863 2.157565 3.408464 3.872990 39 H 3.873198 3.408573 2.157005 1.083981 2.147642 40 H 3.395673 3.872704 3.390759 2.142452 1.083568 41 H 8.239318 9.026688 8.651332 7.392810 6.419451 42 H 11.896443 12.887391 12.720075 11.529985 10.419624 43 H 11.021390 12.176190 12.282823 11.252822 9.998184 44 H 6.996855 8.149176 8.469520 7.717602 6.493462 45 H 5.341601 6.429060 6.724629 6.024258 4.851506 46 H 6.461736 7.448897 7.319288 6.159614 4.928125 47 H 6.817079 7.974663 8.117564 7.145071 5.828693 48 H 7.844184 8.946337 8.938200 7.824809 6.542716 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405793 1.385309 0.000000 29 C 2.825199 2.428897 1.384951 0.000000 30 C 2.443013 2.785969 2.380743 1.390394 0.000000 31 C 1.394880 2.378964 2.720509 2.394061 1.384308 32 H 5.560211 5.493342 6.271036 7.038510 7.091851 33 H 3.049546 3.542909 3.917725 3.899527 3.446050 34 H 3.196780 3.609130 4.993474 5.876977 5.634947 35 H 2.758423 4.040119 4.998652 5.055695 4.099474 36 H 7.296790 8.316164 9.604984 10.031191 9.209391 37 H 8.304613 9.118457 10.487270 11.129019 10.480082 38 H 10.013880 10.597535 11.981720 12.807404 12.337613 39 H 8.132070 8.174862 9.462214 10.593185 10.567425 40 H 5.898382 6.137808 7.480881 8.486452 8.320477 41 H 2.146030 1.081635 2.146000 3.402901 3.867497 42 H 3.908178 3.404864 2.147681 1.083161 2.162232 43 H 3.410117 3.868863 3.377280 2.162211 1.083386 44 H 2.752552 3.992761 4.928294 4.987532 4.058874 45 H 3.461353 4.469172 5.690085 6.121624 5.430928 46 H 3.332384 3.678398 4.770657 5.476124 5.248311 47 H 4.010183 4.742984 5.666722 5.989948 5.425541 48 H 2.668741 3.205844 3.956650 4.270922 3.875631 31 32 33 34 35 31 C 0.000000 32 H 6.400403 0.000000 33 H 2.984025 4.162693 0.000000 34 H 4.434793 5.024580 4.939207 0.000000 35 H 2.823839 7.125653 4.718283 3.491067 0.000000 36 H 7.845916 8.834782 8.538059 5.235757 5.212372 37 H 9.101421 8.414040 9.218470 5.622390 6.806256 38 H 10.990903 9.136197 10.836755 6.999246 8.928242 39 H 9.422609 7.413056 9.462532 4.995974 8.072200 40 H 7.124807 6.524173 7.562815 2.752480 5.623856 41 H 3.367018 5.155106 4.125716 3.169515 4.522610 42 H 3.386795 7.797028 4.661535 6.930387 6.062985 43 H 2.135597 7.884432 3.962119 6.556521 4.572174 44 H 2.821539 5.160972 2.696475 3.633625 2.562805 45 H 4.113793 4.605184 3.796821 2.539783 3.070237 46 H 4.258959 7.389603 6.179866 2.648072 3.061401 47 H 4.432708 8.586333 6.758265 3.889288 2.512515 48 H 3.076781 7.833439 5.640685 3.743049 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336614 0.000000 38 H 4.726930 2.457406 0.000000 39 H 6.291849 4.957327 4.303444 0.000000 40 H 4.747455 4.298082 4.956549 2.472130 0.000000 41 H 8.219335 8.790176 10.065131 7.332970 5.455539 42 H 11.095117 12.212090 13.878771 11.571637 9.507891 43 H 9.719379 11.123942 13.085575 11.529257 9.238699 44 H 5.985909 7.000228 8.945371 8.242289 6.075910 45 H 4.836287 5.447261 7.241069 6.598826 4.561207 46 H 5.816748 6.899215 8.475844 6.380872 4.040769 47 H 5.393061 7.007486 8.908498 7.556091 5.157869 48 H 6.714317 8.125877 9.936843 8.085858 5.700287 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950476 2.518510 0.000000 44 H 4.475572 5.984478 4.538671 0.000000 45 H 4.538544 7.176790 6.087457 1.771961 0.000000 46 H 3.518001 6.436003 6.082751 4.762108 4.411253 47 H 4.911852 6.909405 6.005980 4.907021 4.852957 48 H 3.563848 5.172162 4.573839 4.424166 4.756197 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774627 1.771167 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319136 0.0729750 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4809778001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4385216813 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000077 -0.000039 0.000041 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2266 859. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000857 0.000002092 0.000001243 2 9 -0.000001109 0.000002305 0.000001701 3 9 -0.000002825 0.000000103 -0.000000179 4 8 -0.000001195 0.000000505 -0.000002605 5 7 0.000000524 0.000000385 0.000002324 6 7 0.000001804 -0.000001612 -0.000000614 7 7 -0.000000434 -0.000001490 0.000001989 8 7 -0.000000244 0.000001340 -0.000000593 9 7 -0.000000194 -0.000003386 -0.000002002 10 6 0.000004183 -0.000001920 -0.000001858 11 6 0.000002337 -0.000001264 -0.000002544 12 6 0.000001411 0.000001992 0.000000550 13 6 0.000000188 -0.000002449 0.000000231 14 6 0.000001470 0.000001884 0.000000531 15 6 -0.000002803 0.000000580 0.000000155 16 6 -0.000000256 0.000000162 0.000000847 17 6 -0.000000405 0.000001200 0.000001246 18 6 0.000000321 0.000000280 0.000000504 19 6 -0.000001401 -0.000001614 -0.000002127 20 6 0.000000135 -0.000000817 -0.000000631 21 6 0.000001449 -0.000000781 0.000000271 22 6 0.000000612 -0.000000698 -0.000001899 23 6 0.000000773 -0.000002657 -0.000000106 24 6 -0.000001718 -0.000001169 -0.000001057 25 6 -0.000000390 -0.000000794 -0.000000273 26 6 0.000000994 0.000000889 -0.000000032 27 6 -0.000001841 -0.000000365 0.000001447 28 6 -0.000000166 -0.000000502 -0.000001642 29 6 0.000000111 0.000000937 0.000000122 30 6 -0.000000696 0.000001527 0.000000669 31 6 0.000001059 0.000000672 0.000000460 32 1 0.000002060 -0.000002215 -0.000000775 33 1 0.000002071 -0.000000024 0.000000252 34 1 -0.000000888 -0.000000504 0.000001257 35 1 -0.000000297 0.000002216 0.000001550 36 1 0.000000003 0.000001530 0.000001009 37 1 0.000000588 0.000000403 0.000000552 38 1 0.000000853 -0.000001207 -0.000000692 39 1 -0.000000913 -0.000002244 -0.000001730 40 1 -0.000000656 -0.000000972 -0.000001284 41 1 -0.000001279 -0.000000286 -0.000000523 42 1 -0.000001022 0.000000775 0.000000394 43 1 -0.000000469 0.000002021 0.000000918 44 1 0.000001720 0.000000686 0.000000293 45 1 0.000001397 -0.000000041 0.000001054 46 1 -0.000002016 0.000001645 0.000000548 47 1 -0.000001916 0.000001644 0.000000655 48 1 -0.000001788 0.000001236 0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004183 RMS 0.000001351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001587 RMS 0.000000489 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 DE= -1.33D-10 DEPred=-4.06D-10 R= 3.27D-01 Trust test= 3.27D-01 RLast= 2.90D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00159 0.00334 0.00531 0.00635 Eigenvalues --- 0.00729 0.00869 0.00891 0.01279 0.01496 Eigenvalues --- 0.01538 0.01691 0.01778 0.01860 0.01906 Eigenvalues --- 0.01975 0.02076 0.02109 0.02152 0.02157 Eigenvalues --- 0.02205 0.02214 0.02232 0.02243 0.02289 Eigenvalues --- 0.02344 0.02437 0.02506 0.02583 0.02693 Eigenvalues --- 0.02824 0.03364 0.03464 0.03737 0.04369 Eigenvalues --- 0.04702 0.04931 0.05142 0.05375 0.05522 Eigenvalues --- 0.05786 0.05872 0.06151 0.06499 0.07522 Eigenvalues --- 0.07797 0.08008 0.08544 0.09371 0.11228 Eigenvalues --- 0.12249 0.13631 0.13873 0.14214 0.14618 Eigenvalues --- 0.14849 0.15116 0.15181 0.15427 0.15694 Eigenvalues --- 0.15735 0.15938 0.16000 0.16084 0.16863 Eigenvalues --- 0.17397 0.17716 0.18779 0.19597 0.20375 Eigenvalues --- 0.20696 0.21519 0.21950 0.22030 0.22494 Eigenvalues --- 0.22718 0.22987 0.23205 0.23453 0.23649 Eigenvalues --- 0.24543 0.25266 0.25671 0.26692 0.27451 Eigenvalues --- 0.28436 0.29034 0.29927 0.30119 0.30812 Eigenvalues --- 0.31618 0.32366 0.33781 0.34107 0.34258 Eigenvalues --- 0.34483 0.34658 0.34686 0.34803 0.35190 Eigenvalues --- 0.35263 0.35408 0.35500 0.35538 0.35637 Eigenvalues --- 0.35791 0.35860 0.35993 0.36125 0.36621 Eigenvalues --- 0.37530 0.38108 0.38984 0.39733 0.41532 Eigenvalues --- 0.41887 0.42385 0.43073 0.43575 0.44098 Eigenvalues --- 0.45655 0.45906 0.46519 0.47236 0.47612 Eigenvalues --- 0.48412 0.48973 0.49252 0.49374 0.50301 Eigenvalues --- 0.51239 0.52385 0.53728 0.54397 0.60145 Eigenvalues --- 0.61498 0.66354 1.27203 Eigenvalue 1 is 1.98D-09 Eigenvector: D36 D38 D33 D37 D35 1 0.28229 0.27085 0.27018 0.26701 0.25874 D34 D30 D32 D31 D14 1 0.25490 0.24429 0.23285 0.22901 0.21206 En-DIIS/RFO-DIIS IScMMF= 0 using points: 150 149 148 147 146 RFO step: Lambda=-1.29324773D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.09103 0.08569 0.00497 0.38916 0.42916 Iteration 1 RMS(Cart)= 0.00006809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84107 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49453 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00001 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95524 0.00000 -0.00001 0.00000 -0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64534 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86068 0.00000 0.00000 0.00000 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-3.11601 0.00000 0.00000 0.00000 0.00000 -3.11601 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13797 0.00000 0.00001 0.00000 0.00002 3.13799 D90 0.00040 0.00000 0.00001 0.00000 0.00001 0.00041 D91 0.00604 0.00000 0.00001 0.00000 0.00001 0.00605 D92 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 -3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14158 D94 0.00316 0.00000 -0.00001 0.00000 -0.00001 0.00315 D95 -0.00401 0.00000 -0.00001 0.00000 -0.00001 -0.00403 D96 3.14073 0.00000 -0.00001 0.00000 -0.00001 3.14073 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13509 0.00000 0.00000 0.00000 0.00001 -3.13508 D99 3.13842 0.00000 -0.00001 0.00000 -0.00001 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10964 0.00000 0.00001 0.00000 0.00001 -3.10964 D102 0.02718 0.00000 0.00000 0.00000 0.00000 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00001 0.00176 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02217 0.00000 -0.00001 0.00000 0.00000 -0.02217 D106 3.10870 0.00000 -0.00001 0.00000 -0.00001 3.10869 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 -0.00001 -0.00194 D109 3.13918 0.00000 0.00000 -0.00001 -0.00001 3.13918 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00239 0.00000 0.00000 -0.00001 0.00000 0.00239 D112 -3.13722 0.00000 0.00001 0.00000 0.00001 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00001 0.00061 D115 -0.00083 0.00000 -0.00001 0.00000 -0.00001 -0.00084 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D118 3.14116 0.00000 0.00001 0.00000 0.00001 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000466 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.282482D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992897 7.927637 6.677168 2 9 0 -2.007193 10.812277 2.835655 3 9 0 2.411858 9.469680 -0.000256 4 8 0 1.072980 8.393472 4.471034 5 7 0 1.117282 11.169565 5.084525 6 7 0 2.151561 10.906421 5.915116 7 7 0 2.699991 12.550437 4.462615 8 7 0 -0.511359 7.358193 6.486195 9 7 0 3.789781 4.281993 11.978678 10 6 0 3.071499 11.759025 5.503637 11 6 0 1.464430 12.145008 4.227293 12 6 0 -0.104917 10.396122 5.145247 13 6 0 -0.064514 9.169023 4.193341 14 6 0 -1.365193 8.319391 4.372095 15 6 0 -1.373697 7.104178 3.433482 16 6 0 -1.499353 7.859267 5.800298 17 6 0 -2.209249 7.235654 8.040489 18 6 0 -0.890924 7.007128 7.765300 19 6 0 2.997869 4.744353 11.268493 20 6 0 0.109715 6.429045 8.681388 21 6 0 -0.108368 6.398545 10.064209 22 6 0 0.832849 5.843719 10.916365 23 6 0 2.017543 5.316278 10.389653 24 6 0 2.251316 5.349022 9.010572 25 6 0 1.300639 5.902674 8.167353 26 6 0 0.062353 9.652424 2.751270 27 6 0 1.187875 9.325572 1.997016 28 6 0 1.313105 9.799837 0.701457 29 6 0 0.352733 10.600405 0.105752 30 6 0 -0.775806 10.932643 0.846842 31 6 0 -0.899423 10.457758 2.141257 32 1 0 4.042469 11.816311 5.974951 33 1 0 0.795200 12.524346 3.468567 34 1 0 0.904883 7.946736 5.320353 35 1 0 -2.219823 8.956947 4.135777 36 1 0 -2.757760 7.022027 8.945707 37 1 0 -1.011546 6.825683 10.485807 38 1 0 0.658268 5.825576 11.985921 39 1 0 3.170048 4.940536 8.605495 40 1 0 1.475468 5.924347 7.098201 41 1 0 1.961235 8.705600 2.430010 42 1 0 0.485214 10.953980 -0.909468 43 1 0 -1.559173 11.555896 0.432574 44 1 0 -0.946192 11.045200 4.900578 45 1 0 -0.210411 10.061400 6.177536 46 1 0 -0.494466 6.482342 3.614596 47 1 0 -2.270254 6.502748 3.599905 48 1 0 -1.365008 7.426584 2.389908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904078 0.000000 3 F 8.727958 5.419683 0.000000 4 O 4.649235 4.244119 4.789911 0.000000 5 N 5.471762 3.866188 5.515481 2.843418 0.000000 6 N 5.993272 5.175632 6.092914 3.092510 1.352354 7 N 7.660516 5.275015 5.430590 4.464034 2.190559 8 N 2.553187 5.243535 7.421430 2.764563 4.375353 9 N 9.348874 12.642958 13.126523 8.980533 10.104961 10 C 7.268673 5.814427 5.997421 4.048122 2.083766 11 C 6.607258 3.970516 5.091873 3.779770 1.344189 12 C 4.096416 3.020936 5.802470 2.419218 1.447643 13 C 4.035575 2.884025 4.879454 1.404452 2.488577 14 C 2.848903 2.997881 5.891242 2.441304 3.846262 15 C 3.717712 3.809030 5.631748 2.953815 5.045621 16 C 1.733276 4.215125 7.178957 2.944354 4.279858 17 C 1.718019 6.318494 9.539344 4.985437 5.939629 18 C 2.539617 6.326659 8.790699 4.078120 5.342783 19 C 8.191632 11.531830 12.233431 7.951523 9.113804 20 C 3.986085 7.607011 9.482419 4.744885 6.035325 21 C 4.704325 8.679779 10.820207 6.054662 7.004435 22 C 6.078637 9.902034 11.610921 6.935503 7.902904 23 C 6.760639 10.171892 11.196269 6.737312 7.950839 24 C 6.292519 9.279636 9.909622 5.591471 7.111863 25 C 4.975498 7.966992 8.981547 4.463035 6.105539 26 C 5.265179 2.373900 3.622770 2.358795 2.976352 27 C 6.429377 3.622439 2.346913 2.646275 3.596943 28 C 7.599731 4.074827 1.344865 4.030538 4.596280 29 C 7.843496 3.614763 2.351547 4.944188 5.069187 30 C 6.923746 2.342259 3.608190 4.795849 4.647351 31 C 5.599877 1.354631 4.065337 3.685039 3.638212 32 H 8.069155 6.889244 6.623343 4.774459 3.125358 33 H 6.765688 3.344423 4.896662 4.259838 2.133187 34 H 4.127226 4.781761 5.735784 0.974256 3.238419 35 H 2.848823 2.275473 6.230741 3.357448 4.114860 36 H 2.453913 7.229253 10.618202 6.047986 6.864893 37 H 4.432357 8.683840 11.343189 6.555968 7.250867 38 H 6.777354 10.756358 12.650020 7.952333 8.740605 39 H 7.114991 9.724825 9.754330 5.780504 7.443916 40 H 4.914949 7.361392 7.989638 3.627752 5.629877 41 H 6.571682 4.511214 2.587097 2.247710 3.718848 42 H 8.877671 4.500901 2.596492 5.987610 6.031080 43 H 7.363069 2.555091 4.506521 5.765268 5.380828 44 H 4.130916 2.333213 6.146295 3.360540 2.075386 45 H 3.541864 3.867869 6.737325 2.709470 2.045843 46 H 4.208370 4.652250 5.517070 2.615873 5.169960 47 H 3.467285 4.384669 6.609540 3.938390 5.954719 48 H 4.613207 3.474767 4.914452 3.348096 5.237617 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472940 6.431722 0.000000 9 N 9.128723 11.227021 7.624315 0.000000 10 C 1.320052 1.359440 5.759307 9.917061 0.000000 11 C 2.203404 1.321499 5.649777 11.283537 2.088230 12 C 2.438195 3.602023 3.345497 9.962279 3.474991 13 C 3.300613 4.375952 2.955665 9.967453 4.273120 14 C 4.630463 5.868191 2.474339 10.036655 5.726753 15 C 5.748304 6.878647 3.182327 10.375288 6.761132 16 C 4.756837 6.436689 1.302944 8.885055 6.015714 17 C 6.083453 8.071477 2.305142 7.760271 7.401541 18 C 5.280566 7.384489 1.379647 6.862063 6.587598 19 C 8.206458 10.360678 6.482069 1.159855 9.079902 20 C 5.645200 7.872676 2.463315 5.387470 6.875970 21 C 6.530176 8.781259 3.726327 4.831205 7.723026 22 C 7.237571 9.493007 4.871030 3.508695 8.324664 23 C 7.161644 9.377024 5.079542 2.595298 8.154323 24 C 6.362112 8.529103 4.247543 3.509285 7.352512 25 C 5.552848 7.737961 2.868478 4.832041 6.672944 26 C 3.993397 4.276017 4.420668 11.308417 4.590016 27 C 4.333506 4.331908 5.187553 11.482210 4.665417 28 C 5.395348 4.861642 6.538615 12.796727 5.476431 29 C 6.089182 5.319257 7.208928 13.881714 6.153961 30 C 5.852996 5.269937 6.681985 13.747490 6.096753 31 C 4.873583 4.766948 5.351297 12.526114 5.363498 32 H 2.099290 2.151360 6.393242 9.637143 1.080835 33 H 3.231563 2.148730 6.123913 12.219897 3.147818 34 H 3.266142 5.015197 1.926476 8.129345 4.388778 35 H 5.106417 6.101194 3.316524 10.930765 6.141724 36 H 6.955173 8.969308 3.347914 7.718613 8.262401 37 H 6.895570 9.100943 4.065791 5.634870 8.113640 38 H 8.056027 10.295267 5.827858 3.491285 9.113150 39 H 6.623234 8.677269 4.887663 3.492293 7.491530 40 H 5.165061 7.235389 2.525460 5.645566 6.255672 41 H 4.126233 4.411351 4.937800 10.681242 4.472502 42 H 7.025234 6.026043 8.283639 14.884215 6.961672 43 H 6.652039 5.947337 7.440763 14.657199 6.870230 44 H 3.262609 3.968905 4.036989 10.875197 4.124932 45 H 2.522268 4.196035 2.737365 9.113524 3.755930 46 H 5.645026 6.909810 3.002246 9.651640 6.642888 47 H 6.656198 7.875414 3.486569 10.576370 7.732203 48 H 6.074752 6.861064 4.184849 11.331585 6.938872 11 12 13 14 15 11 C 0.000000 12 C 2.522715 0.000000 13 C 3.345939 1.553554 0.000000 14 C 4.760575 2.549288 1.563840 0.000000 15 C 5.839098 3.921331 2.560260 1.535516 0.000000 16 C 5.442970 2.968026 2.521217 1.506478 2.487521 17 C 7.220674 4.774850 4.810234 3.917146 4.684010 18 C 6.668057 4.355199 4.256247 3.668897 4.359717 19 C 10.329550 8.891789 8.888963 8.909406 9.277217 20 C 7.372004 5.318652 5.261217 4.931407 5.495164 21 C 8.340570 6.338519 6.491885 6.137542 6.787158 22 C 9.211341 7.410099 7.553936 7.334017 7.902603 23 C 9.214779 7.603515 7.587680 7.528121 7.942632 24 C 8.347716 6.779807 6.569717 6.589211 6.879333 25 C 7.383606 5.594622 5.322166 5.229835 5.568233 26 C 3.218298 2.512408 1.526218 2.538097 3.003533 27 C 3.605528 3.567737 2.533146 3.629264 3.682347 28 C 4.237245 4.702512 3.806444 4.778973 4.685024 29 C 4.539688 5.064355 4.351015 5.133807 5.126202 30 C 4.232722 4.383405 3.849071 4.427626 4.658898 31 C 3.575774 3.107892 2.562998 3.125090 3.625090 32 H 3.131874 4.461632 5.200921 6.636295 7.615650 33 H 1.080478 2.854962 3.538728 4.813035 5.838113 34 H 4.374170 2.655156 1.924545 2.488235 3.076055 35 H 4.872969 2.750106 2.166483 1.092116 2.154507 36 H 8.144646 5.732852 5.869255 4.953820 5.683925 37 H 8.578734 6.487804 6.781095 6.303468 7.067107 38 H 10.038994 8.262394 8.510309 8.263405 8.883012 39 H 8.601290 7.243074 6.914448 7.064471 7.216417 40 H 6.851194 5.129174 4.619273 4.608389 4.789562 41 H 3.912361 3.807803 2.725391 3.871173 3.833182 42 H 5.363182 6.108931 5.433869 6.185464 6.094074 43 H 4.887650 5.066481 4.698355 5.102197 5.371931 44 H 2.733860 1.090371 2.190338 2.808005 4.226912 45 H 3.309073 1.090316 2.180517 2.761835 4.198598 46 H 6.023160 4.220464 2.781737 2.169498 1.092030 47 H 6.795335 4.715414 3.510909 2.171544 1.092350 48 H 5.800450 4.242391 2.824845 2.173976 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734912 6.613673 5.702212 0.000000 20 C 3.596571 2.537512 1.474679 4.227615 0.000000 21 C 4.716937 3.034781 2.503548 3.719591 1.400245 22 C 5.972918 4.411633 3.775463 2.453551 2.420878 23 C 6.316450 5.202725 4.266777 1.435443 2.792172 24 C 5.538476 4.939340 3.764796 2.453808 2.421005 25 C 4.155860 3.756627 2.486849 3.720130 1.399856 26 C 3.866640 6.243140 5.748637 10.259118 6.749720 27 C 4.882233 7.240979 6.555127 10.498758 7.364314 28 C 6.137908 8.534835 7.909162 11.834636 8.745838 29 C 6.585735 8.991404 8.551432 12.880096 9.539436 30 C 5.874171 8.214076 7.955374 12.694344 9.080014 31 C 4.527764 6.848250 6.598240 11.451564 7.747400 32 H 6.811791 8.020776 7.118424 8.895244 7.198194 33 H 5.697798 7.609169 7.193374 11.234718 8.049602 34 H 2.453233 4.195545 3.175776 7.072214 3.772563 35 H 2.120049 4.267288 4.329112 9.790092 5.699090 36 H 3.489722 1.079778 2.208768 6.611384 2.940052 37 H 4.822889 2.753570 2.729218 4.584751 2.161129 38 H 6.859531 5.077145 4.648624 2.675346 3.403678 39 H 6.179922 5.875682 4.633382 2.675760 3.403976 40 H 3.778628 4.023006 2.686494 4.593629 2.150925 41 H 4.904161 7.143610 6.283705 9.740887 6.905835 42 H 7.650928 10.059215 9.629278 13.898764 10.611341 43 H 6.517753 8.773110 8.654867 13.586055 9.854579 44 H 3.356434 5.095782 4.951334 9.788086 6.059567 45 H 2.579354 3.930748 3.508941 8.030061 4.423320 46 H 2.771825 4.805881 4.202490 8.590643 5.102965 47 H 2.697435 4.501073 4.416726 9.468491 5.611698 48 H 3.440352 5.716491 5.412536 10.249797 6.538549 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399138 0.000000 25 C 2.414384 2.789152 2.407577 1.386122 0.000000 26 C 8.005995 9.042603 8.998323 7.905041 6.702830 27 C 8.679132 9.581447 9.338048 8.132269 7.057053 28 C 10.062331 10.964755 10.698583 9.472665 8.421855 29 C 10.818461 11.820572 11.681276 10.510825 9.378519 30 C 10.293852 11.396500 11.419790 10.343441 9.121519 31 C 8.937346 10.064424 10.147884 9.122161 7.867840 32 H 7.956360 8.389939 8.114207 7.365395 6.877163 33 H 9.046788 10.005093 10.067363 9.182557 8.135146 34 H 5.091929 5.978563 5.818515 4.709427 3.527070 35 H 6.793378 8.061475 8.385745 7.534709 6.162455 36 H 2.942627 4.261968 5.272388 5.281477 4.281284 37 H 1.084400 2.133407 3.385695 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395674 3.872704 3.390759 2.142452 1.083569 41 H 8.239342 9.026729 8.651393 7.392872 6.419493 42 H 11.896467 12.887433 12.720136 11.530041 10.419659 43 H 11.021411 12.176231 12.282881 11.252873 9.998213 44 H 6.996888 8.149238 8.469606 7.717678 6.493508 45 H 5.341642 6.429130 6.724722 6.024342 4.851561 46 H 6.461703 7.448854 7.319241 6.159568 4.928084 47 H 6.817026 7.974594 8.117487 7.144998 5.828632 48 H 7.844164 8.946313 8.938175 7.824785 6.542695 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405794 1.385310 0.000000 29 C 2.825200 2.428897 1.384950 0.000000 30 C 2.443014 2.785969 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384308 32 H 5.560203 5.493310 6.270992 7.038471 7.091837 33 H 3.049511 3.542853 3.917661 3.899468 3.446015 34 H 3.196783 3.609133 4.993479 5.876980 5.634950 35 H 2.758419 4.040123 4.998660 5.055700 4.099470 36 H 7.296786 8.316169 9.604990 10.031190 9.209380 37 H 8.304625 9.118469 10.487283 11.129031 10.480093 38 H 10.013923 10.597578 11.981765 12.807449 12.337657 39 H 8.132134 8.174933 9.462286 10.593253 10.567488 40 H 5.898412 6.137844 7.480917 8.486483 8.320502 41 H 2.146028 1.081634 2.146001 3.402901 3.867497 42 H 3.908179 3.404864 2.147680 1.083161 2.162232 43 H 3.410118 3.868863 3.377281 2.162212 1.083387 44 H 2.752547 3.992748 4.928283 4.987525 4.058877 45 H 3.461353 4.469160 5.690076 6.121619 5.430934 46 H 3.332386 3.678423 4.770688 5.476146 5.248314 47 H 4.010199 4.743021 5.666768 5.989988 5.425560 48 H 2.668764 3.205890 3.956701 4.270965 3.875650 31 32 33 34 35 31 C 0.000000 32 H 6.400404 0.000000 33 H 2.984005 4.162695 0.000000 34 H 4.434795 5.024595 4.939196 0.000000 35 H 2.823827 7.125646 4.718248 3.491066 0.000000 36 H 7.845904 8.834799 8.538039 5.235765 5.212363 37 H 9.101432 8.414111 9.218501 5.622400 6.806255 38 H 10.990947 9.136382 10.836862 6.999280 8.928251 39 H 9.422669 7.413309 9.462669 4.996034 8.072215 40 H 7.124831 6.524296 7.562870 2.752520 5.623860 41 H 3.367017 5.155062 4.125658 3.169518 4.522617 42 H 3.386795 7.796981 4.661472 6.930391 6.062991 43 H 2.135597 7.884425 3.962098 6.556524 4.572166 44 H 2.821547 5.160972 2.696475 3.633617 2.562783 45 H 4.113804 4.605187 3.796824 2.539773 3.070233 46 H 4.258950 7.389607 6.179836 2.648062 3.061399 47 H 4.432712 8.586342 6.758247 3.889285 2.512527 48 H 3.076786 7.833457 5.640672 3.743057 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.726906 2.457404 0.000000 39 H 6.291840 4.957326 4.303442 0.000000 40 H 4.747462 4.298083 4.956549 2.472128 0.000000 41 H 8.219346 8.790187 10.065173 7.333045 5.455580 42 H 11.095117 12.212102 13.878816 11.571705 9.507922 43 H 9.719363 11.123952 13.085620 11.529317 9.238722 44 H 5.985881 7.000242 8.945437 8.242376 6.075946 45 H 4.836274 5.447282 7.241142 6.598919 4.561252 46 H 5.816744 6.899188 8.475802 6.380822 4.040730 47 H 5.393043 7.007445 8.908427 7.556012 5.157815 48 H 6.714308 8.125861 9.936818 8.085833 5.700267 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475553 5.984470 4.538680 0.000000 45 H 4.538524 7.176783 6.087468 1.771965 0.000000 46 H 3.518038 6.436030 6.082748 4.762088 4.411236 47 H 4.911895 6.909451 6.005991 4.907011 4.852951 48 H 3.563900 5.172207 4.573847 4.424167 4.756204 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319168 0.0729738 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4790879338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4366317714 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000067 0.000026 -0.000034 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2954 903. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 2251 205. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.95D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000200 0.000001803 0.000000831 2 9 0.000000399 0.000002088 0.000001320 3 9 -0.000001786 -0.000000567 -0.000000731 4 8 -0.000000278 -0.000000466 -0.000001113 5 7 0.000001919 -0.000000118 0.000000134 6 7 0.000001877 -0.000001473 0.000000048 7 7 0.000001846 -0.000001236 -0.000000371 8 7 -0.000000748 0.000000412 0.000000031 9 7 -0.000000023 -0.000002899 -0.000001992 10 6 0.000001616 -0.000001922 -0.000001065 11 6 0.000001840 -0.000000193 0.000000021 12 6 0.000001067 0.000000612 0.000000377 13 6 -0.000000422 0.000000342 0.000000421 14 6 -0.000000464 0.000001249 0.000000575 15 6 -0.000002034 0.000001426 0.000000215 16 6 -0.000000055 0.000001416 0.000000970 17 6 0.000000067 0.000001494 0.000000860 18 6 0.000000385 0.000000288 0.000000196 19 6 -0.000000187 -0.000002791 -0.000001776 20 6 -0.000000201 -0.000000428 -0.000000023 21 6 0.000000394 -0.000000613 -0.000000017 22 6 0.000000611 -0.000000909 -0.000000778 23 6 -0.000000127 -0.000001663 -0.000000616 24 6 -0.000000897 -0.000001631 -0.000001393 25 6 -0.000000167 -0.000001157 -0.000000817 26 6 -0.000000150 0.000000005 0.000000042 27 6 -0.000000867 0.000000044 -0.000000171 28 6 -0.000000780 0.000000053 0.000000435 29 6 -0.000000856 0.000000771 -0.000000012 30 6 -0.000000260 0.000001473 0.000000506 31 6 -0.000000037 0.000001205 0.000001236 32 1 0.000002193 -0.000002348 -0.000001016 33 1 0.000002012 -0.000000020 0.000000483 34 1 -0.000000573 -0.000000488 0.000000124 35 1 -0.000000195 0.000001567 0.000001356 36 1 0.000000463 0.000001450 0.000001098 37 1 0.000000899 0.000000143 0.000000318 38 1 0.000000892 -0.000001132 -0.000000501 39 1 -0.000000892 -0.000002205 -0.000001672 40 1 -0.000000948 -0.000000954 -0.000000819 41 1 -0.000001136 -0.000000511 -0.000000630 42 1 -0.000001040 0.000000797 0.000000316 43 1 -0.000000229 0.000001977 0.000001120 44 1 0.000001623 0.000000822 0.000000728 45 1 0.000001131 0.000000279 0.000000529 46 1 -0.000001886 0.000000804 0.000000135 47 1 -0.000001945 0.000001847 0.000000646 48 1 -0.000001851 0.000001357 0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002899 RMS 0.000001098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000651 RMS 0.000000156 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 DE= -3.30D-10 DEPred=-2.28D-10 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00202 0.00331 0.00435 0.00693 Eigenvalues --- 0.00759 0.00849 0.00949 0.01184 0.01507 Eigenvalues --- 0.01565 0.01779 0.01807 0.01884 0.01943 Eigenvalues --- 0.02018 0.02060 0.02112 0.02140 0.02155 Eigenvalues --- 0.02182 0.02214 0.02243 0.02262 0.02324 Eigenvalues --- 0.02375 0.02447 0.02479 0.02619 0.02677 Eigenvalues --- 0.02932 0.03465 0.03746 0.04292 0.04497 Eigenvalues --- 0.04804 0.04881 0.05116 0.05405 0.05517 Eigenvalues --- 0.05641 0.05949 0.06371 0.07099 0.07655 Eigenvalues --- 0.08128 0.08401 0.08699 0.09307 0.11831 Eigenvalues --- 0.11991 0.12495 0.13756 0.14168 0.14390 Eigenvalues --- 0.15049 0.15238 0.15389 0.15555 0.15757 Eigenvalues --- 0.15907 0.15944 0.16066 0.16167 0.16657 Eigenvalues --- 0.17812 0.18190 0.18482 0.20572 0.20909 Eigenvalues --- 0.21237 0.21573 0.21731 0.22137 0.22257 Eigenvalues --- 0.22564 0.22697 0.23199 0.23710 0.23802 Eigenvalues --- 0.24564 0.25269 0.25925 0.26926 0.28061 Eigenvalues --- 0.28854 0.29428 0.29520 0.30364 0.30871 Eigenvalues --- 0.32265 0.32432 0.33934 0.34035 0.34469 Eigenvalues --- 0.34498 0.34608 0.34752 0.34829 0.35222 Eigenvalues --- 0.35385 0.35453 0.35504 0.35542 0.35648 Eigenvalues --- 0.35864 0.36009 0.36153 0.36319 0.36859 Eigenvalues --- 0.37244 0.38055 0.38868 0.40741 0.41095 Eigenvalues --- 0.41684 0.42658 0.43134 0.44025 0.44295 Eigenvalues --- 0.45547 0.45985 0.46500 0.46646 0.47486 Eigenvalues --- 0.48398 0.48964 0.49304 0.50315 0.50576 Eigenvalues --- 0.50754 0.53214 0.53760 0.54761 0.59215 Eigenvalues --- 0.60796 0.66528 1.26416 Eigenvalue 1 is 1.72D-08 Eigenvector: D56 D55 D54 D74 D59 1 0.22184 0.20521 0.20517 0.19531 0.18347 D67 D62 D13 D58 D57 1 0.17470 0.16975 -0.16721 0.16685 0.16681 En-DIIS/RFO-DIIS IScMMF= 0 using points: 151 150 149 148 147 RFO step: Lambda=-1.70738979D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.18239 0.04272 0.09654 0.00518 0.67316 Iteration 1 RMS(Cart)= 0.00003119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 -0.00001 -0.00001 1.86067 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 -0.00001 -0.00001 2.25557 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00001 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86024 0.00000 0.00000 0.00000 0.00000 1.86024 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86963 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00000 -0.00001 -0.00001 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00001 0.00000 1.92664 A29 1.88489 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92284 0.00000 0.00000 0.00000 -0.00001 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89868 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 0.00000 0.00000 0.00000 0.00000 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00001 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00001 0.00001 2.09186 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09845 A60 2.08790 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0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14149 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14191 0.00000 0.00000 -0.00001 -0.00001 3.14190 D1 0.00025 0.00000 0.00000 -0.00001 0.00000 0.00024 D2 3.12763 0.00000 0.00001 -0.00002 -0.00001 3.12761 D3 0.00807 0.00000 0.00000 0.00001 0.00001 0.00808 D4 -3.11308 0.00000 0.00000 0.00001 0.00000 -3.11307 D5 1.26406 0.00000 0.00000 -0.00002 -0.00001 1.26405 D6 -0.84940 0.00000 0.00000 -0.00002 -0.00002 -0.84942 D7 -2.95042 0.00000 0.00001 -0.00001 -0.00001 -2.95043 D8 0.00509 0.00000 0.00000 0.00001 0.00001 0.00510 D9 3.08664 0.00000 0.00001 0.00002 0.00002 3.08666 D10 -0.00610 0.00000 0.00000 -0.00001 -0.00001 -0.00611 D11 -3.14019 0.00000 0.00000 -0.00001 -0.00001 -3.14021 D12 -3.08129 0.00000 -0.00001 -0.00002 -0.00003 -3.08131 D13 0.06781 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D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13799 0.00000 0.00000 -0.00002 -0.00002 3.13797 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 -0.00001 -0.00002 0.00603 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14158 0.00000 0.00001 0.00002 0.00002 -3.14158 D94 0.00315 0.00000 0.00000 0.00001 0.00001 0.00316 D95 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14073 0.00000 0.00000 -0.00001 -0.00001 3.14072 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13509 D99 3.13841 0.00000 0.00000 0.00001 0.00001 3.13843 D100 0.00334 0.00000 0.00000 0.00001 0.00001 0.00335 D101 -3.10964 0.00000 0.00000 0.00001 0.00001 -3.10963 D102 0.02718 0.00000 0.00000 0.00001 0.00001 0.02719 D103 0.00176 0.00000 0.00000 0.00001 0.00000 0.00176 D104 3.13857 0.00000 0.00000 0.00001 0.00000 3.13858 D105 -0.02217 0.00000 0.00000 -0.00001 -0.00001 -0.02218 D106 3.10869 0.00000 0.00000 -0.00001 -0.00001 3.10868 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00001 -0.00001 0.00000 -0.00194 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00239 0.00000 0.00000 0.00000 0.00001 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 -0.00001 -3.14044 D114 0.00061 0.00000 0.00000 0.00000 -0.00001 0.00061 D115 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00001 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.826913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992908 7.927637 6.677159 2 9 0 -2.007178 10.812288 2.835684 3 9 0 2.411832 9.469658 -0.000276 4 8 0 1.072986 8.393451 4.471030 5 7 0 1.117312 11.169551 5.084514 6 7 0 2.151602 10.906410 5.915094 7 7 0 2.699994 12.550455 4.462607 8 7 0 -0.511371 7.358192 6.486200 9 7 0 3.789826 4.282076 11.978674 10 6 0 3.071521 11.759036 5.503616 11 6 0 1.464439 12.145006 4.227288 12 6 0 -0.104887 10.396112 5.145250 13 6 0 -0.064501 9.169014 4.193344 14 6 0 -1.365188 8.319397 4.372098 15 6 0 -1.373707 7.104184 3.433486 16 6 0 -1.499358 7.859273 5.800300 17 6 0 -2.209273 7.235635 8.040479 18 6 0 -0.890945 7.007116 7.765302 19 6 0 2.997888 4.744397 11.268492 20 6 0 0.109693 6.429029 8.681389 21 6 0 -0.108403 6.398497 10.064206 22 6 0 0.832823 5.843685 10.916363 23 6 0 2.017537 5.316285 10.389658 24 6 0 2.251318 5.349058 9.010576 25 6 0 1.300635 5.902696 8.167357 26 6 0 0.062356 9.652412 2.751272 27 6 0 1.187868 9.325552 1.997008 28 6 0 1.313093 9.799826 0.701453 29 6 0 0.352725 10.600410 0.105760 30 6 0 -0.775806 10.932655 0.846860 31 6 0 -0.899418 10.457760 2.141275 32 1 0 4.042490 11.816340 5.974931 33 1 0 0.795205 12.524337 3.468562 34 1 0 0.904887 7.946726 5.320358 35 1 0 -2.219807 8.956968 4.135779 36 1 0 -2.757792 7.021995 8.945689 37 1 0 -1.011596 6.825604 10.485803 38 1 0 0.658235 5.825522 11.985918 39 1 0 3.170070 4.940613 8.605504 40 1 0 1.475475 5.924394 7.098207 41 1 0 1.961223 8.705568 2.429991 42 1 0 0.485202 10.953990 -0.909459 43 1 0 -1.559171 11.555921 0.432605 44 1 0 -0.946160 11.045194 4.900588 45 1 0 -0.210370 10.061391 6.177541 46 1 0 -0.494495 6.482326 3.614623 47 1 0 -2.270284 6.502779 3.599889 48 1 0 -1.364982 7.426588 2.389911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904060 0.000000 3 F 8.727954 5.419684 0.000000 4 O 4.649245 4.244118 4.789917 0.000000 5 N 5.471785 3.866176 5.515480 2.843424 0.000000 6 N 5.993314 5.175623 6.092913 3.092523 1.352354 7 N 7.660536 5.274994 5.430624 4.464068 2.190558 8 N 2.553186 5.243518 7.421440 2.764572 4.375362 9 N 9.348886 12.642911 13.126505 8.980498 10.104904 10 C 7.268708 5.814411 5.997439 4.048153 2.083763 11 C 6.607269 3.970494 5.091890 3.779790 1.344189 12 C 4.096435 3.020928 5.802467 2.419216 1.447642 13 C 4.035581 2.884022 4.879453 1.404451 2.488577 14 C 2.848904 2.997870 5.891234 2.441303 3.846261 15 C 3.717701 3.809027 5.631739 2.953813 5.045620 16 C 1.733276 4.215107 7.178957 2.944360 4.279867 17 C 1.718019 6.318479 9.539350 4.985451 5.939663 18 C 2.539619 6.326645 8.790713 4.078133 5.342807 19 C 8.191642 11.531793 12.233425 7.951499 9.113768 20 C 3.986088 7.606994 9.482435 4.744893 6.035342 21 C 4.704331 8.679771 10.820232 6.054679 7.004475 22 C 6.078646 9.902020 11.610942 6.935511 7.902927 23 C 6.760648 10.171867 11.196280 6.737305 7.950828 24 C 6.292520 9.279599 9.909620 5.591446 7.111826 25 C 4.975499 7.966960 8.981548 4.463016 6.105513 26 C 5.265176 2.373902 3.622768 2.358797 2.976351 27 C 6.429375 3.622441 2.346912 2.646280 3.596944 28 C 7.599723 4.074827 1.344865 4.030540 4.596271 29 C 7.843485 3.614764 2.351545 4.944191 5.069173 30 C 6.923732 2.342261 3.608190 4.795852 4.647336 31 C 5.599863 1.354631 4.065336 3.685039 3.638201 32 H 8.069199 6.889229 6.623373 4.774500 3.125355 33 H 6.765688 3.344397 4.896671 4.259850 2.133190 34 H 4.127236 4.781754 5.735795 0.974257 3.238417 35 H 2.848827 2.275450 6.230721 3.357444 4.114850 36 H 2.453914 7.229240 10.618209 6.048001 6.864935 37 H 4.432363 8.683844 11.343224 6.555998 7.250934 38 H 6.777363 10.756349 12.650046 7.952346 8.740639 39 H 7.114993 9.724776 9.754313 5.780460 7.443846 40 H 4.914948 7.361351 7.989626 3.627713 5.629824 41 H 6.571684 4.511215 2.587098 2.247715 3.718857 42 H 8.877659 4.500903 2.596489 5.987613 6.031065 43 H 7.363050 2.555091 4.506522 5.765270 5.380809 44 H 4.130925 2.333202 6.146291 3.360537 2.075383 45 H 3.541898 3.867864 6.737322 2.709466 2.045841 46 H 4.208339 4.652261 5.517099 2.615881 5.169970 47 H 3.467276 4.384644 6.609521 3.938398 5.954720 48 H 4.613208 3.474780 4.914412 3.348069 5.237599 6 7 8 9 10 6 N 0.000000 7 N 2.261269 0.000000 8 N 4.472968 6.431749 0.000000 9 N 9.128668 11.226980 7.624307 0.000000 10 C 1.320051 1.359440 5.759342 9.917019 0.000000 11 C 2.203407 1.321499 5.649787 11.283487 2.088229 12 C 2.438197 3.602020 3.345495 9.962224 3.474990 13 C 3.300618 4.375966 2.955665 9.967415 4.273132 14 C 4.630473 5.868197 2.474337 10.036639 5.726764 15 C 5.748313 6.878662 3.182327 10.375288 6.761149 16 C 4.756862 6.436705 1.302943 8.885050 6.015739 17 C 6.083509 8.071517 2.305141 7.760289 7.401595 18 C 5.280611 7.384527 1.379649 6.862067 6.587647 19 C 8.206429 10.360664 6.482064 1.159855 9.079889 20 C 5.645238 7.872714 2.463314 5.387474 6.876019 21 C 6.530239 8.781320 3.726329 4.831212 7.723100 22 C 7.237614 9.493053 4.871030 3.508702 8.324721 23 C 7.161646 9.377040 5.079541 2.595298 8.154343 24 C 6.362083 8.529094 4.247534 3.509283 7.352504 25 C 5.552835 7.737963 2.868471 4.832041 6.672950 26 C 3.993398 4.276032 4.420667 11.308381 4.590026 27 C 4.333508 4.331940 5.187559 11.482182 4.665436 28 C 5.395339 4.861660 6.538620 12.796699 5.476436 29 C 6.089168 5.319254 7.208929 13.881682 6.153952 30 C 5.852983 5.269923 6.681981 13.747454 6.096737 31 C 4.873574 4.766940 5.351288 12.526073 5.363489 32 H 2.099289 2.151359 6.393289 9.637111 1.080835 33 H 3.231566 2.148727 6.123915 12.219846 3.147816 34 H 3.266150 5.015223 1.926486 8.129312 4.388802 35 H 5.106418 6.101180 3.316521 10.930750 6.141719 36 H 6.955238 8.969354 3.347913 7.718644 8.262464 37 H 6.895663 9.101028 4.065796 5.634879 8.113740 38 H 8.056082 10.295324 5.827860 3.491295 9.113219 39 H 6.623164 8.677226 4.887652 3.492284 7.491482 40 H 5.165016 7.235366 2.525448 5.645563 6.255648 41 H 4.126245 4.411402 4.937811 10.681218 4.472539 42 H 7.025217 6.026034 8.283640 14.884184 6.961657 43 H 6.652021 5.947310 7.440754 14.657159 6.870205 44 H 3.262609 3.968889 4.036978 10.875138 4.124921 45 H 2.522270 4.196028 2.737364 9.113463 3.755926 46 H 5.645044 6.909850 3.002230 9.651625 6.642924 47 H 6.656217 7.875426 3.486589 10.576413 7.732225 48 H 6.074738 6.861057 4.184843 11.331565 6.938863 11 12 13 14 15 11 C 0.000000 12 C 2.522710 0.000000 13 C 3.345944 1.553553 0.000000 14 C 4.760571 2.549288 1.563837 0.000000 15 C 5.839099 3.921330 2.560259 1.535516 0.000000 16 C 5.442974 2.968029 2.521219 1.506478 2.487520 17 C 7.220700 4.774873 4.810244 3.917146 4.683997 18 C 6.668080 4.355210 4.256253 3.668899 4.359714 19 C 10.329523 8.891749 8.888936 8.909395 9.277218 20 C 7.372024 5.318653 5.261217 4.931404 5.495161 21 C 8.340612 6.338538 6.491896 6.137545 6.787152 22 C 9.211369 7.410104 7.553939 7.334018 7.902600 23 C 9.214778 7.603495 7.587667 7.528116 7.942634 24 C 8.347690 6.779764 6.569688 6.589196 6.879332 25 C 7.383590 5.594588 5.322143 5.229823 5.568233 26 C 3.218305 2.512407 1.526217 2.538088 3.003524 27 C 3.605546 3.567736 2.533146 3.629256 3.682337 28 C 4.237250 4.702505 3.806441 4.778963 4.685016 29 C 4.539679 5.064346 4.351013 5.133798 5.126199 30 C 4.232704 4.383396 3.849070 4.427617 4.658895 31 C 3.575761 3.107885 2.562995 3.125078 3.625084 32 H 3.131873 4.461632 5.200939 6.636315 7.615678 33 H 1.080478 2.854958 3.538728 4.813023 5.838104 34 H 4.374180 2.655145 1.924542 2.488237 3.076061 35 H 4.872948 2.750101 2.166476 1.092116 2.154509 36 H 8.144678 5.732880 5.869266 4.953820 5.683910 37 H 8.578799 6.487847 6.781120 6.303477 7.067100 38 H 10.039032 8.262408 8.510316 8.263407 8.883009 39 H 8.601233 7.243008 6.914403 7.064451 7.216420 40 H 6.851154 5.129118 4.619233 4.608370 4.789564 41 H 3.912391 3.807805 2.725391 3.871165 3.833170 42 H 5.363170 6.108922 5.433867 6.185456 6.094072 43 H 4.887623 5.066470 4.698353 5.102188 5.371931 44 H 2.733845 1.090370 2.190335 2.807998 4.226907 45 H 3.309066 1.090316 2.180516 2.761842 4.198603 46 H 6.023183 4.220467 2.781745 2.169495 1.092031 47 H 6.795330 4.715415 3.510908 2.171545 1.092350 48 H 5.800435 4.242382 2.824831 2.173976 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226560 1.365992 0.000000 19 C 7.734909 6.613688 5.702216 0.000000 20 C 3.596570 2.537515 1.474678 4.227619 0.000000 21 C 4.716940 3.034787 2.503548 3.719596 1.400244 22 C 5.972920 4.411643 3.775465 2.453556 2.420880 23 C 6.316450 5.202736 4.266780 1.435443 2.792176 24 C 5.538468 4.939346 3.764795 2.453807 2.421004 25 C 4.155853 3.756632 2.486848 3.720130 1.399856 26 C 3.866636 6.243142 5.748641 10.259094 6.749720 27 C 4.882232 7.240985 6.555137 10.498742 7.364323 28 C 6.137904 8.534837 7.909170 11.834620 8.745846 29 C 6.585729 8.991402 8.551436 12.880077 9.539439 30 C 5.874161 8.214069 7.955372 12.694319 9.080011 31 C 4.527751 6.848242 6.598234 11.451534 7.747391 32 H 6.811826 8.020842 7.118487 8.895244 7.198259 33 H 5.697793 7.609184 7.193386 11.234687 8.049613 34 H 2.453241 4.195558 3.175788 7.072190 3.772568 35 H 2.120049 4.267291 4.329114 9.790081 5.699088 36 H 3.489722 1.079778 2.208768 6.611409 2.940057 37 H 4.822895 2.753573 2.729218 4.584757 2.161127 38 H 6.859535 5.077156 4.648626 2.675352 3.403679 39 H 6.179911 5.875688 4.633380 2.675753 3.403975 40 H 3.778618 4.023008 2.686493 4.593628 2.150925 41 H 4.904164 7.143621 6.283721 9.740876 6.905850 42 H 7.650922 10.059212 9.629281 13.898746 10.611344 43 H 6.517740 8.773098 8.654860 13.586026 9.854570 44 H 3.356427 5.095793 4.951334 9.788042 6.059559 45 H 2.579366 3.930783 3.508955 8.030015 4.423319 46 H 2.771808 4.805844 4.202465 8.590627 5.102941 47 H 2.697445 4.501071 4.416741 9.468528 5.611717 48 H 3.440352 5.716485 5.412531 10.249780 6.538538 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407638 1.399684 0.000000 24 C 2.789219 2.426687 1.399140 0.000000 25 C 2.414382 2.789152 2.407581 1.386121 0.000000 26 C 8.006006 9.042607 8.998314 7.905017 6.702811 27 C 8.679150 9.581459 9.338048 8.132254 7.057043 28 C 10.062347 10.964767 10.698583 9.472652 8.421847 29 C 10.818473 11.820578 11.681272 10.510809 9.378507 30 C 10.293856 11.396499 11.419779 10.343418 9.121500 31 C 8.937347 10.064419 10.147867 9.122131 7.867815 32 H 7.956451 8.390014 8.114244 7.365404 6.877186 33 H 9.046819 10.005112 10.067356 9.182527 8.135125 34 H 5.091941 5.978566 5.818506 4.709402 3.527050 35 H 6.793382 8.061476 8.385740 7.534694 6.162443 36 H 2.942634 4.261982 5.272405 5.281488 4.281292 37 H 1.084400 2.133408 3.385695 3.873383 3.401965 38 H 2.146860 1.083862 2.157561 3.408459 3.872988 39 H 3.873193 3.408568 2.157004 1.083981 2.147641 40 H 3.395672 3.872703 3.390763 2.142451 1.083569 41 H 8.239367 9.026748 8.651399 7.392862 6.419489 42 H 11.896478 12.887441 12.720133 11.530027 10.419649 43 H 11.021410 12.176225 12.282865 11.252847 9.998191 44 H 6.996898 8.149235 8.469579 7.717631 6.493470 45 H 5.341663 6.429132 6.724695 6.024291 4.851520 46 H 6.461673 7.448829 7.319225 6.159554 4.928068 47 H 6.817038 7.974615 8.117520 7.145033 5.828665 48 H 7.844155 8.946302 8.938163 7.824766 6.542679 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405791 1.385309 0.000000 29 C 2.825199 2.428898 1.384952 0.000000 30 C 2.443015 2.785971 2.380744 1.390395 0.000000 31 C 1.394881 2.378964 2.720508 2.394061 1.384310 32 H 5.560219 5.493339 6.271006 7.038468 7.091826 33 H 3.049512 3.542864 3.917660 3.899452 3.445990 34 H 3.196783 3.609140 4.993485 5.876985 5.634952 35 H 2.758400 4.040105 4.998638 5.055677 4.099447 36 H 7.296789 8.316176 9.604992 10.031187 9.209373 37 H 8.304648 9.118499 10.487310 11.129053 10.480109 38 H 10.013932 10.597596 11.981781 12.807460 12.337661 39 H 8.132094 8.174902 9.462258 10.593223 10.567452 40 H 5.898378 6.137819 7.480896 8.486461 8.320474 41 H 2.146027 1.081634 2.146000 3.402902 3.867499 42 H 3.908178 3.404864 2.147681 1.083161 2.162233 43 H 3.410119 3.868866 3.377283 2.162215 1.083387 44 H 2.752546 3.992747 4.928276 4.987516 4.058867 45 H 3.461353 4.469159 5.690070 6.121612 5.430927 46 H 3.332402 3.678445 4.770717 5.476177 5.248340 47 H 4.010181 4.743004 5.666748 5.989966 5.425535 48 H 2.668739 3.205851 3.956669 4.270949 3.875647 31 32 33 34 35 31 C 0.000000 32 H 6.400400 0.000000 33 H 2.983987 4.162693 0.000000 34 H 4.434792 5.024633 4.939200 0.000000 35 H 2.823801 7.125648 4.718219 3.491064 0.000000 36 H 7.845896 8.834874 8.538060 5.235778 5.212368 37 H 9.101444 8.414226 9.218555 5.622423 6.806268 38 H 10.990946 9.136468 10.836892 6.999288 8.928256 39 H 9.422627 7.413275 9.462611 4.995993 8.072194 40 H 7.124795 6.524289 7.562826 2.752480 5.623841 41 H 3.367017 5.155112 4.125679 3.169528 4.522602 42 H 3.386796 7.796972 4.661455 6.930396 6.062969 43 H 2.135599 7.884403 3.962064 6.556523 4.572144 44 H 2.821538 5.160961 2.696463 3.633605 2.562771 45 H 4.113798 4.605184 3.796820 2.539758 3.070240 46 H 4.258967 7.389656 6.179851 2.648070 3.061398 47 H 4.432686 8.586378 6.758227 3.889307 2.512523 48 H 3.076780 7.833457 5.640650 3.743042 2.474034 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726921 2.457406 0.000000 39 H 6.291854 4.957323 4.303438 0.000000 40 H 4.747469 4.298081 4.956548 2.472128 0.000000 41 H 8.219358 8.790223 10.065197 7.333018 5.455559 42 H 11.095113 12.212123 13.878827 11.571677 9.507902 43 H 9.719351 11.123961 13.085618 11.529279 9.238692 44 H 5.985898 7.000274 8.945443 8.242309 6.075890 45 H 4.836314 5.447330 7.241154 6.598844 4.561189 46 H 5.816702 6.899156 8.475775 6.380816 4.040722 47 H 5.393036 7.007448 8.908444 7.556057 5.157855 48 H 6.714301 8.125855 9.936808 8.085812 5.700249 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950478 2.518514 0.000000 44 H 4.475554 5.984460 4.538667 0.000000 45 H 4.538525 7.176776 6.087460 1.771965 0.000000 46 H 3.518055 6.436063 6.082774 4.762087 4.411234 47 H 4.911883 6.909428 6.005965 4.907001 4.852964 48 H 3.563851 5.172193 4.573854 4.424163 4.756202 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771170 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319157 0.0729740 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4788916479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4364354890 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000017 -0.000012 0.000018 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3091 1623. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3288 3003. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000529 0.000001181 0.000001081 2 9 0.000000938 0.000002041 0.000000903 3 9 -0.000001538 -0.000000457 -0.000000391 4 8 -0.000000446 -0.000001467 0.000001034 5 7 0.000001229 -0.000000347 -0.000001291 6 7 0.000000554 0.000000213 -0.000000644 7 7 0.000002406 -0.000002121 -0.000000440 8 7 0.000000462 0.000000264 0.000001157 9 7 -0.000000651 -0.000003093 -0.000002522 10 6 0.000003316 -0.000001034 -0.000000117 11 6 0.000002698 -0.000000091 0.000000753 12 6 0.000001195 -0.000000368 0.000001222 13 6 -0.000000467 -0.000000194 -0.000000531 14 6 -0.000001766 0.000001685 0.000001267 15 6 -0.000001384 0.000001218 0.000000722 16 6 -0.000000249 0.000001383 0.000000643 17 6 0.000000384 0.000001910 0.000001551 18 6 -0.000000278 0.000000216 -0.000002029 19 6 -0.000000388 -0.000002590 -0.000000812 20 6 0.000000235 -0.000000458 -0.000000160 21 6 0.000000846 -0.000000779 0.000001464 22 6 -0.000000554 -0.000000758 -0.000000521 23 6 0.000000643 -0.000001006 -0.000003632 24 6 0.000000228 -0.000001719 -0.000000308 25 6 -0.000000336 -0.000001295 -0.000000862 26 6 -0.000000525 0.000001276 0.000001203 27 6 -0.000000863 0.000000108 0.000000254 28 6 -0.000001328 0.000000419 -0.000002012 29 6 -0.000000738 0.000000380 0.000000884 30 6 -0.000000502 0.000001038 0.000001763 31 6 0.000000158 0.000002090 -0.000000595 32 1 0.000002448 -0.000002789 -0.000001358 33 1 0.000001272 0.000000008 0.000000877 34 1 0.000000068 -0.000000091 -0.000001660 35 1 -0.000000538 0.000000931 0.000001425 36 1 0.000000391 0.000001723 0.000001059 37 1 0.000001020 0.000000094 0.000000482 38 1 0.000000504 -0.000000967 -0.000000250 39 1 -0.000001176 -0.000002556 -0.000001911 40 1 -0.000000816 -0.000001038 -0.000000735 41 1 -0.000000719 -0.000000700 -0.000000427 42 1 -0.000001066 0.000000818 0.000000329 43 1 0.000000197 0.000001629 0.000001146 44 1 0.000001012 0.000001178 0.000000899 45 1 0.000000744 0.000000134 0.000000242 46 1 -0.000002082 0.000000611 -0.000000162 47 1 -0.000001875 0.000001962 0.000000728 48 1 -0.000002138 0.000001407 0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001640 RMS 0.000000470 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 DE= 1.07D-10 DEPred=-6.83D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00207 0.00333 0.00524 0.00559 Eigenvalues --- 0.00805 0.00880 0.00970 0.01470 0.01498 Eigenvalues --- 0.01618 0.01823 0.01840 0.01877 0.01978 Eigenvalues --- 0.02048 0.02056 0.02120 0.02145 0.02175 Eigenvalues --- 0.02188 0.02227 0.02249 0.02268 0.02322 Eigenvalues --- 0.02360 0.02429 0.02528 0.02634 0.02775 Eigenvalues --- 0.02871 0.03393 0.03789 0.04351 0.04546 Eigenvalues --- 0.04851 0.05133 0.05238 0.05437 0.05506 Eigenvalues --- 0.05713 0.05944 0.06075 0.06774 0.07399 Eigenvalues --- 0.08121 0.08133 0.08448 0.09199 0.11917 Eigenvalues --- 0.12256 0.13166 0.13737 0.14120 0.14513 Eigenvalues --- 0.14792 0.15161 0.15301 0.15480 0.15726 Eigenvalues --- 0.15876 0.15951 0.15969 0.16238 0.16563 Eigenvalues --- 0.17665 0.18166 0.18519 0.20353 0.20394 Eigenvalues --- 0.21123 0.21461 0.21681 0.21944 0.22350 Eigenvalues --- 0.22737 0.22798 0.23260 0.23766 0.23971 Eigenvalues --- 0.24580 0.25195 0.26037 0.26870 0.27320 Eigenvalues --- 0.28545 0.29110 0.29813 0.30297 0.30732 Eigenvalues --- 0.31757 0.32115 0.33853 0.34205 0.34375 Eigenvalues --- 0.34461 0.34617 0.34752 0.34882 0.35222 Eigenvalues --- 0.35341 0.35431 0.35507 0.35532 0.35598 Eigenvalues --- 0.35846 0.35921 0.36012 0.36225 0.36605 Eigenvalues --- 0.38108 0.38377 0.38490 0.40394 0.41247 Eigenvalues --- 0.41864 0.42514 0.43269 0.43935 0.44560 Eigenvalues --- 0.45829 0.46125 0.46526 0.46960 0.47752 Eigenvalues --- 0.48292 0.49159 0.49233 0.49607 0.50527 Eigenvalues --- 0.50805 0.52865 0.53635 0.54991 0.59512 Eigenvalues --- 0.60963 0.66713 1.27292 Eigenvalue 1 is 4.62D-07 Eigenvector: D36 D38 D33 D35 D37 1 0.25392 0.24964 0.22485 0.22058 0.21445 D30 D32 D5 D7 D34 1 0.20174 0.19747 -0.18776 -0.18712 0.18538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 152 151 150 149 148 RFO step: Lambda=-1.15207935D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.15798 0.65041 0.18756 0.00321 0.00084 Iteration 1 RMS(Cart)= 0.00004244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27541 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00001 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00001 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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-3.13977 0.00000 0.00000 -0.00001 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.967187D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927620 6.677151 2 9 0 -2.007183 10.812294 2.835675 3 9 0 2.411831 9.469671 -0.000279 4 8 0 1.072975 8.393444 4.471013 5 7 0 1.117302 11.169533 5.084550 6 7 0 2.151562 10.906379 5.915164 7 7 0 2.700028 12.550407 4.462688 8 7 0 -0.511374 7.358182 6.486182 9 7 0 3.789826 4.282088 11.978664 10 6 0 3.071510 11.758986 5.503712 11 6 0 1.464471 12.144984 4.227337 12 6 0 -0.104910 10.396106 5.145246 13 6 0 -0.064516 9.169007 4.193334 14 6 0 -1.365200 8.319382 4.372082 15 6 0 -1.373710 7.104174 3.433462 16 6 0 -1.499368 7.859256 5.800283 17 6 0 -2.209265 7.235641 8.040476 18 6 0 -0.890939 7.007117 7.765288 19 6 0 2.997898 4.744429 11.268485 20 6 0 0.109705 6.429042 8.681377 21 6 0 -0.108370 6.398562 10.064201 22 6 0 0.832859 5.843758 10.916358 23 6 0 2.017557 5.316327 10.389645 24 6 0 2.251321 5.349052 9.010561 25 6 0 1.300631 5.902674 8.167340 26 6 0 0.062349 9.652418 2.751266 27 6 0 1.187864 9.325563 1.997004 28 6 0 1.313088 9.799837 0.701448 29 6 0 0.352718 10.600415 0.105753 30 6 0 -0.775811 10.932661 0.846853 31 6 0 -0.899422 10.457768 2.141266 32 1 0 4.042469 11.816269 5.975051 33 1 0 0.795262 12.524330 3.468598 34 1 0 0.904873 7.946697 5.320328 35 1 0 -2.219826 8.956943 4.135769 36 1 0 -2.757774 7.022016 8.945696 37 1 0 -1.011549 6.825699 10.485798 38 1 0 0.658284 5.825628 11.985915 39 1 0 3.170057 4.940574 8.605485 40 1 0 1.475453 5.924335 7.098187 41 1 0 1.961221 8.705580 2.429987 42 1 0 0.485192 10.953992 -0.909467 43 1 0 -1.559177 11.555923 0.432595 44 1 0 -0.946166 11.045200 4.900559 45 1 0 -0.210436 10.061388 6.177533 46 1 0 -0.494476 6.482338 3.614568 47 1 0 -2.270264 6.502740 3.599885 48 1 0 -1.365025 7.426583 2.389888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904074 0.000000 3 F 8.727956 5.419682 0.000000 4 O 4.649243 4.244118 4.789911 0.000000 5 N 5.471766 3.866195 5.515508 2.843424 0.000000 6 N 5.993265 5.175641 6.092974 3.092533 1.352354 7 N 7.660519 5.275040 5.430660 4.464046 2.190559 8 N 2.553184 5.243523 7.421434 2.764568 4.375335 9 N 9.348874 12.642909 13.126498 8.980498 10.104854 10 C 7.268667 5.814445 5.997504 4.048146 2.083766 11 C 6.607268 3.970537 5.091908 3.779775 1.344189 12 C 4.096426 3.020923 5.802473 2.419227 1.447645 13 C 4.035577 2.884022 4.879455 1.404453 2.488587 14 C 2.848905 2.997883 5.891237 2.441305 3.846269 15 C 3.717713 3.809041 5.631738 2.953811 5.045630 16 C 1.733274 4.215117 7.178958 2.944362 4.279856 17 C 1.718019 6.318484 9.539348 4.985446 5.939617 18 C 2.539616 6.326647 8.790705 4.078126 5.342761 19 C 8.191632 11.531787 12.233415 7.951495 9.113707 20 C 3.986086 7.606993 9.482424 4.744885 6.035285 21 C 4.704328 8.679753 10.820207 6.054658 7.004381 22 C 6.078640 9.902001 11.610915 6.935490 7.902833 23 C 6.760639 10.171856 11.196261 6.737292 7.950756 24 C 6.292518 9.279606 9.909617 5.591451 7.111791 25 C 4.975496 7.966973 8.981550 4.463026 6.105490 26 C 5.265179 2.373899 3.622770 2.358794 2.976370 27 C 6.429378 3.622439 2.346913 2.646274 3.596963 28 C 7.599727 4.074825 1.344866 4.030536 4.596301 29 C 7.843490 3.614762 2.351546 4.944187 5.069212 30 C 6.923740 2.342259 3.608190 4.795849 4.647372 31 C 5.599874 1.354631 4.065335 3.685038 3.638229 32 H 8.069145 6.889262 6.623449 4.774490 3.125358 33 H 6.765708 3.344451 4.896667 4.259833 2.133187 34 H 4.127232 4.781759 5.735786 0.974258 3.238424 35 H 2.848822 2.275475 6.230733 3.357448 4.114871 36 H 2.453916 7.229243 10.618206 6.047995 6.864879 37 H 4.432360 8.683814 11.343189 6.555968 7.250820 38 H 6.777357 10.756321 12.650013 7.952321 8.740530 39 H 7.114989 9.724793 9.754322 5.780477 7.443837 40 H 4.914946 7.361379 7.989645 3.627744 5.629840 41 H 6.571685 4.511214 2.587098 2.247709 3.718867 42 H 8.877663 4.500900 2.596492 5.987609 6.031108 43 H 7.363060 2.555091 4.506520 5.765268 5.380848 44 H 4.130950 2.333184 6.146271 3.360543 2.075383 45 H 3.541856 3.867838 6.737342 2.709500 2.045846 46 H 4.208376 4.652255 5.517055 2.615861 5.169959 47 H 3.467285 4.384687 6.609529 3.938385 5.954729 48 H 4.613206 3.474785 4.914443 3.348096 5.237636 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472917 6.431705 0.000000 9 N 9.128591 11.226871 7.624306 0.000000 10 C 1.320052 1.359440 5.759287 9.916904 0.000000 11 C 2.203405 1.321499 5.649762 11.283415 2.088229 12 C 2.438199 3.602024 3.345490 9.962218 3.474994 13 C 3.300630 4.375970 2.955659 9.967411 4.273142 14 C 4.630472 5.868208 2.474336 10.036639 5.726767 15 C 5.748317 6.878670 3.182333 10.375295 6.761153 16 C 4.756831 6.436691 1.302944 8.885049 6.015711 17 C 6.083427 8.071460 2.305142 7.760276 7.401514 18 C 5.280531 7.384462 1.379648 6.862061 6.587563 19 C 8.206337 10.360545 6.482061 1.159855 9.079760 20 C 5.645145 7.872624 2.463316 5.387467 6.875911 21 C 6.530100 8.781187 3.726326 4.831207 7.722943 22 C 7.237475 9.492909 4.871027 3.508698 8.324555 23 C 7.161538 9.376914 5.079537 2.595297 8.154203 24 C 6.362022 8.529010 4.247538 3.509279 7.352412 25 C 5.552787 7.737901 2.868477 4.832037 6.672880 26 C 3.993430 4.276056 4.420664 11.308377 4.590059 27 C 4.333552 4.331957 5.187554 11.482177 4.665477 28 C 5.395397 4.861704 6.538616 12.796695 5.476500 29 C 6.089229 5.319324 7.208926 13.881678 6.154029 30 C 5.853031 5.269992 6.681980 13.747450 6.096805 31 C 4.873608 4.766988 5.351290 12.526071 5.363536 32 H 2.099289 2.151360 6.393221 9.636964 1.080834 33 H 3.231563 2.148728 6.123903 12.219786 3.147816 34 H 3.266157 5.015204 1.926479 8.129314 4.388792 35 H 5.106425 6.101215 3.316517 10.930745 6.141739 36 H 6.955140 8.969285 3.347914 7.718625 8.262366 37 H 6.895500 9.100876 4.065790 5.634874 8.113562 38 H 8.055925 10.295160 5.827855 3.491293 9.113033 39 H 6.623140 8.677168 4.887658 3.492285 7.491425 40 H 5.165019 7.235348 2.525461 5.645561 6.255629 41 H 4.126282 4.411394 4.937806 10.681213 4.472563 42 H 7.025286 6.026117 8.283636 14.884181 6.961747 43 H 6.652071 5.947392 7.440755 14.657156 6.870278 44 H 3.262609 3.968893 4.036997 10.875149 4.124926 45 H 2.522278 4.196036 2.737361 9.113480 3.755935 46 H 5.645033 6.909821 3.002259 9.651655 6.642902 47 H 6.656207 7.875437 3.486572 10.576385 7.732220 48 H 6.074779 6.861103 4.184857 11.331592 6.938910 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345952 1.553557 0.000000 14 C 4.760590 2.549293 1.563839 0.000000 15 C 5.839116 3.921336 2.560260 1.535517 0.000000 16 C 5.442974 2.968029 2.521217 1.506477 2.487526 17 C 7.220666 4.774851 4.810235 3.917148 4.684017 18 C 6.668038 4.355193 4.256243 3.668897 4.359726 19 C 10.329442 8.891734 8.888928 8.909393 9.277227 20 C 7.371964 5.318635 5.261207 4.931405 5.495175 21 C 8.340514 6.338492 6.491870 6.137539 6.787170 22 C 9.211264 7.410062 7.553914 7.334011 7.902615 23 C 9.214690 7.603469 7.587651 7.528110 7.942643 24 C 8.347638 6.779767 6.569691 6.589201 6.879342 25 C 7.383556 5.594598 5.322151 5.229829 5.568241 26 C 3.218326 2.512407 1.526218 2.538095 3.003532 27 C 3.605556 3.567738 2.533147 3.629261 3.682342 28 C 4.237278 4.702510 3.806443 4.778968 4.685017 29 C 4.539729 5.064352 4.351015 5.133802 5.126198 30 C 4.232761 4.383398 3.849071 4.427624 4.658899 31 C 3.575805 3.107884 2.562997 3.125090 3.625095 32 H 3.131873 4.461635 5.200946 6.636310 7.615676 33 H 1.080477 2.854959 3.538735 4.813051 5.838130 34 H 4.374173 2.655169 1.924545 2.488232 3.076045 35 H 4.872990 2.750110 2.166483 1.092115 2.154508 36 H 8.144634 5.732852 5.869255 4.953823 5.683935 37 H 8.578683 6.487781 6.781082 6.303466 7.067118 38 H 10.038911 8.262354 8.510285 8.263398 8.883025 39 H 8.601204 7.243030 6.914418 7.064459 7.216426 40 H 6.851158 5.129158 4.619261 4.608384 4.789568 41 H 3.912381 3.807809 2.725393 3.871170 3.833175 42 H 5.363227 6.108929 5.433869 6.185458 6.094067 43 H 4.887690 5.066473 4.698355 5.102194 5.371934 44 H 2.733848 1.090370 2.190336 2.808017 4.226920 45 H 3.309071 1.090316 2.180523 2.761832 4.198601 46 H 6.023165 4.220464 2.781731 2.169498 1.092031 47 H 6.795355 4.715421 3.510910 2.171547 1.092350 48 H 5.800481 4.242400 2.824852 2.173979 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431319 0.000000 18 C 2.226560 1.365992 0.000000 19 C 7.734907 6.613677 5.702210 0.000000 20 C 3.596572 2.537514 1.474679 4.227612 0.000000 21 C 4.716937 3.034786 2.503548 3.719591 1.400245 22 C 5.972917 4.411638 3.775463 2.453551 2.420877 23 C 6.316446 5.202729 4.266775 1.435442 2.792170 24 C 5.538473 4.939343 3.764796 2.453806 2.421004 25 C 4.155859 3.756629 2.486849 3.720127 1.399858 26 C 3.866639 6.243139 5.748634 10.259085 6.749712 27 C 4.882234 7.240982 6.555129 10.498732 7.364313 28 C 6.137906 8.534835 7.909164 11.834611 8.745837 29 C 6.585731 8.991401 8.551430 12.880068 9.539431 30 C 5.874166 8.214071 7.955369 12.694310 9.080005 31 C 4.527759 6.848245 6.598233 11.451527 7.747388 32 H 6.811788 8.020742 7.118385 8.895083 7.198127 33 H 5.697806 7.609171 7.193362 11.234621 8.049570 34 H 2.453238 4.195552 3.175780 7.072188 3.772561 35 H 2.120044 4.267286 4.329108 9.790075 5.699084 36 H 3.489725 1.079778 2.208768 6.611392 2.940054 37 H 4.822889 2.753575 2.729219 4.584751 2.161130 38 H 6.859530 5.077151 4.648623 2.675348 3.403677 39 H 6.179918 5.875684 4.633381 2.675759 3.403975 40 H 3.778629 4.023006 2.686495 4.593627 2.150928 41 H 4.904165 7.143617 6.283712 9.740866 6.905840 42 H 7.650923 10.059211 9.629275 13.898737 10.611337 43 H 6.517745 8.773102 8.654858 13.586019 9.854567 44 H 3.356453 5.095806 4.951347 9.788046 6.059568 45 H 2.579350 3.930740 3.508934 8.030022 4.423309 46 H 2.771834 4.805895 4.202506 8.590661 5.102983 47 H 2.697437 4.501079 4.416732 9.468507 5.611707 48 H 3.440356 5.716498 5.412545 10.249807 6.538560 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789224 2.426691 1.399139 0.000000 25 C 2.414388 2.789154 2.407577 1.386121 0.000000 26 C 8.005982 9.042583 8.998298 7.905020 6.702819 27 C 8.679126 9.581434 9.338030 8.132255 7.057049 28 C 10.062324 10.964742 10.698566 9.472652 8.421852 29 C 10.818450 11.820554 11.681255 10.510810 9.378513 30 C 10.293835 11.396477 11.419764 10.343421 9.121509 31 C 8.937327 10.064398 10.147854 9.122137 7.867826 32 H 7.956265 8.389815 8.114072 7.365285 6.877094 33 H 9.046743 10.005028 10.067284 9.182488 8.135103 34 H 5.091926 5.978552 5.818495 4.709406 3.527057 35 H 6.793370 8.061464 8.385730 7.534696 6.162447 36 H 2.942633 4.261976 5.272395 5.281482 4.281286 37 H 1.084400 2.133408 3.385695 3.873388 3.401970 38 H 2.146857 1.083862 2.157565 3.408463 3.872991 39 H 3.873198 3.408573 2.157006 1.083981 2.147640 40 H 3.395678 3.872706 3.390760 2.142451 1.083569 41 H 8.239343 9.026723 8.651380 7.392862 6.419493 42 H 11.896456 12.887417 12.720116 11.530028 10.419654 43 H 11.021391 12.176204 12.282851 11.252851 9.998201 44 H 6.996881 8.149219 8.469576 7.717652 6.493499 45 H 5.341619 6.429100 6.724690 6.024318 4.851552 46 H 6.461723 7.448875 7.319260 6.159585 4.928099 47 H 6.817039 7.974610 8.117502 7.145009 5.828638 48 H 7.844176 8.946325 8.938186 7.824795 6.542704 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405792 1.385310 0.000000 29 C 2.825200 2.428898 1.384950 0.000000 30 C 2.443015 2.785970 2.380742 1.390394 0.000000 31 C 1.394881 2.378963 2.720506 2.394060 1.384308 32 H 5.560252 5.493382 6.271078 7.038553 7.091897 33 H 3.049525 3.542857 3.917668 3.899490 3.446045 34 H 3.196782 3.609133 4.993479 5.876980 5.634950 35 H 2.758415 4.040118 4.998652 5.055691 4.099464 36 H 7.296785 8.316172 9.604991 10.031186 9.209375 37 H 8.304613 9.118463 10.487276 11.129019 10.480075 38 H 10.013901 10.597564 11.981749 12.807428 12.337630 39 H 8.132109 8.174915 9.462271 10.593235 10.567466 40 H 5.898405 6.137844 7.480919 8.486483 8.320498 41 H 2.146028 1.081635 2.146001 3.402902 3.867498 42 H 3.908179 3.404865 2.147681 1.083161 2.162232 43 H 3.410119 3.868865 3.377280 2.162212 1.083387 44 H 2.752527 3.992727 4.928255 4.987494 4.058844 45 H 3.461354 4.469173 5.690083 6.121618 5.430922 46 H 3.332379 3.678412 4.770677 5.476138 5.248311 47 H 4.010200 4.743017 5.666763 5.989987 5.425567 48 H 2.668770 3.205890 3.956698 4.270964 3.875657 31 32 33 34 35 31 C 0.000000 32 H 6.400447 0.000000 33 H 2.984031 4.162693 0.000000 34 H 4.434794 5.024615 4.939195 0.000000 35 H 2.823824 7.125661 4.718275 3.491064 0.000000 36 H 7.845899 8.834755 8.538039 5.235772 5.212363 37 H 9.101413 8.414020 9.218463 5.622401 6.806248 38 H 10.990918 9.136245 10.836792 6.999270 8.928239 39 H 9.422643 7.413195 9.462589 4.996006 8.072200 40 H 7.124823 6.524254 7.562837 2.752506 5.623853 41 H 3.367017 5.155140 4.125654 3.169519 4.522613 42 H 3.386794 7.797072 4.661498 6.930391 6.062981 43 H 2.135598 7.884481 3.962134 6.556523 4.572161 44 H 2.821516 5.160966 2.696462 3.633631 2.562797 45 H 4.113790 4.605194 3.796820 2.539810 3.070219 46 H 4.258949 7.389626 6.179838 2.648046 3.061398 47 H 4.432722 8.586362 6.758271 3.889272 2.512534 48 H 3.076798 7.833501 5.640699 3.743053 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336612 0.000000 38 H 4.726915 2.457404 0.000000 39 H 6.291845 4.957328 4.303444 0.000000 40 H 4.747463 4.298087 4.956551 2.472127 0.000000 41 H 8.219353 8.790189 10.065165 7.333030 5.455583 42 H 11.095112 12.212089 13.878796 11.571690 9.507922 43 H 9.719354 11.123930 13.085589 11.529294 9.238716 44 H 5.985905 7.000241 8.945416 8.242343 6.075942 45 H 4.836262 5.447258 7.241108 6.598895 4.561253 46 H 5.816760 6.899208 8.475823 6.380837 4.040741 47 H 5.393052 7.007458 8.908444 7.556023 5.157816 48 H 6.714317 8.125871 9.936830 8.085843 5.700276 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518510 0.000000 44 H 4.475539 5.984439 4.538648 0.000000 45 H 4.538547 7.176783 6.087450 1.771962 0.000000 46 H 3.518023 6.436019 6.082747 4.762091 4.411243 47 H 4.911887 6.909446 6.005999 4.907028 4.852951 48 H 3.563896 5.172201 4.573854 4.424172 4.756210 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319152 0.0729743 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4789969003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4365408388 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000036 0.000007 -0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 3661 3511. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 3661 3511. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001628 0.000002253 0.000001342 2 9 0.000000193 0.000002011 0.000001113 3 9 -0.000002068 -0.000000267 -0.000000234 4 8 -0.000001863 -0.000000582 0.000001744 5 7 0.000000747 -0.000000978 0.000000136 6 7 0.000001239 -0.000001246 -0.000000669 7 7 0.000001832 -0.000000764 0.000000086 8 7 -0.000000346 0.000000042 0.000000641 9 7 -0.000000144 -0.000002936 -0.000001747 10 6 0.000001967 -0.000002274 -0.000000769 11 6 0.000002757 -0.000001082 -0.000000105 12 6 0.000001717 -0.000000183 0.000000468 13 6 0.000000918 0.000001039 0.000000021 14 6 -0.000001230 0.000001332 0.000000363 15 6 -0.000001304 0.000001221 0.000000776 16 6 0.000001619 0.000000145 0.000001464 17 6 0.000000755 0.000001465 0.000000546 18 6 0.000000469 0.000000352 -0.000000574 19 6 0.000000374 -0.000002935 -0.000001736 20 6 0.000000075 0.000000096 -0.000000451 21 6 0.000000592 -0.000000920 -0.000001171 22 6 0.000000651 -0.000000772 -0.000000666 23 6 -0.000000397 -0.000001954 -0.000000828 24 6 -0.000000733 -0.000002025 -0.000001051 25 6 -0.000001130 0.000000086 -0.000000419 26 6 0.000000107 0.000000664 0.000000222 27 6 -0.000001047 -0.000000023 -0.000000002 28 6 -0.000000219 -0.000000553 -0.000000969 29 6 -0.000000550 0.000000709 0.000000240 30 6 -0.000000750 0.000001327 0.000000823 31 6 -0.000000277 0.000001351 0.000001124 32 1 0.000002363 -0.000002513 -0.000001123 33 1 0.000001245 0.000000169 0.000000023 34 1 -0.000000007 0.000000679 -0.000001399 35 1 -0.000000592 0.000002100 0.000000724 36 1 0.000000294 0.000001437 0.000000768 37 1 0.000000968 0.000000050 0.000000280 38 1 0.000001119 -0.000001200 -0.000000512 39 1 -0.000000981 -0.000002304 -0.000001433 40 1 -0.000001162 -0.000001012 -0.000000519 41 1 -0.000001174 -0.000000447 -0.000000696 42 1 -0.000000846 0.000000921 0.000000189 43 1 -0.000000119 0.000001943 0.000001200 44 1 0.000001025 0.000000979 0.000000783 45 1 0.000001716 -0.000000044 0.000000433 46 1 -0.000002177 0.000000868 0.000000085 47 1 -0.000002138 0.000002033 0.000000843 48 1 -0.000001861 0.000001743 0.000000634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002936 RMS 0.000001181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001760 RMS 0.000000357 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 DE= 7.46D-11 DEPred=-1.97D-10 R=-3.79D-01 Trust test=-3.79D-01 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00005 0.00210 0.00372 0.00493 0.00628 Eigenvalues --- 0.00818 0.00917 0.00964 0.01056 0.01527 Eigenvalues --- 0.01614 0.01731 0.01861 0.01937 0.01948 Eigenvalues --- 0.02005 0.02093 0.02117 0.02151 0.02191 Eigenvalues --- 0.02205 0.02223 0.02251 0.02302 0.02355 Eigenvalues --- 0.02375 0.02401 0.02553 0.02646 0.02842 Eigenvalues --- 0.02897 0.03384 0.03678 0.04443 0.04842 Eigenvalues --- 0.04945 0.05114 0.05317 0.05448 0.05590 Eigenvalues --- 0.05670 0.05888 0.06606 0.06722 0.07309 Eigenvalues --- 0.07911 0.08351 0.08711 0.08936 0.11953 Eigenvalues --- 0.12280 0.13514 0.14025 0.14328 0.14708 Eigenvalues --- 0.14884 0.15206 0.15367 0.15497 0.15780 Eigenvalues --- 0.15880 0.15962 0.16021 0.16102 0.17294 Eigenvalues --- 0.17616 0.18429 0.19155 0.19867 0.20858 Eigenvalues --- 0.20990 0.21708 0.21877 0.22238 0.22447 Eigenvalues --- 0.22813 0.23077 0.23311 0.23477 0.23955 Eigenvalues --- 0.24390 0.25248 0.26255 0.27189 0.27961 Eigenvalues --- 0.28668 0.29302 0.29962 0.30601 0.31267 Eigenvalues --- 0.32088 0.32284 0.33970 0.34221 0.34346 Eigenvalues --- 0.34452 0.34522 0.34688 0.34842 0.35235 Eigenvalues --- 0.35394 0.35461 0.35503 0.35569 0.35622 Eigenvalues --- 0.35906 0.36000 0.36059 0.36483 0.36749 Eigenvalues --- 0.37949 0.38481 0.38682 0.40715 0.41408 Eigenvalues --- 0.41932 0.42371 0.43198 0.44141 0.44723 Eigenvalues --- 0.45920 0.46051 0.46399 0.46994 0.47812 Eigenvalues --- 0.48642 0.48889 0.49607 0.49728 0.50546 Eigenvalues --- 0.51185 0.53273 0.53637 0.54986 0.59475 Eigenvalues --- 0.61045 0.67098 1.27151 Eigenvalue 1 is 5.21D-05 Eigenvector: D76 D67 D74 D65 D77 1 -0.26388 0.19103 -0.18938 0.18933 -0.18088 D85 D75 D63 D16 D31 1 0.18066 -0.17572 0.17229 0.14870 0.14495 En-DIIS/RFO-DIIS IScMMF= 0 using points: 153 152 151 150 149 RFO step: Lambda=-6.97490603D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.21690 0.05448 0.68415 0.72411 -0.24585 Iteration 1 RMS(Cart)= 0.00018386 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27541 0.00000 0.00001 0.00000 0.00001 3.27542 R2 3.24659 0.00000 0.00000 0.00003 0.00003 3.24662 R3 2.55988 0.00000 0.00000 -0.00001 -0.00002 2.55986 R4 2.54143 0.00000 0.00000 -0.00003 -0.00003 2.54140 R5 2.65403 0.00000 0.00000 -0.00002 -0.00002 2.65401 R6 1.84108 0.00000 -0.00001 0.00000 -0.00001 1.84107 R7 2.55558 0.00000 0.00000 -0.00002 -0.00002 2.55556 R8 2.54015 0.00000 0.00000 0.00001 0.00001 2.54016 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 -0.00002 -0.00002 2.56895 R12 2.49727 0.00000 0.00000 -0.00002 -0.00002 2.49725 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 -0.00001 -0.00002 2.60714 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00000 0.00001 0.00001 2.04182 R18 2.93580 0.00000 -0.00001 0.00001 0.00000 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00001 2.06051 R20 2.06040 0.00000 0.00000 0.00001 0.00001 2.06041 R21 2.95523 0.00000 0.00001 0.00003 0.00003 2.95526 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90171 0.00000 0.00000 0.00000 -0.00001 2.90170 R24 2.84683 0.00000 0.00000 0.00002 0.00002 2.84685 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 -0.00001 -0.00001 2.06363 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00001 0.00001 2.06411 R29 2.58135 0.00000 0.00000 0.00003 0.00002 2.58138 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00002 0.00002 2.78676 R32 2.71259 0.00000 0.00000 -0.00003 -0.00002 2.71257 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 -0.00002 -0.00002 2.64533 R35 2.61841 0.00000 0.00000 -0.00002 -0.00002 2.61839 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 -0.00001 -0.00001 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 -0.00002 -0.00002 2.64397 R40 2.61939 0.00000 0.00000 0.00001 0.00001 2.61940 R41 2.04843 0.00000 0.00000 0.00001 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 -0.00003 -0.00003 2.63377 R44 2.63594 0.00000 0.00000 0.00002 0.00002 2.63596 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 -0.00002 -0.00002 2.04397 R47 2.61718 0.00000 0.00000 0.00003 0.00003 2.61721 R48 2.62746 0.00000 0.00000 0.00005 0.00005 2.62752 R49 2.04688 0.00000 0.00000 0.00001 0.00002 2.04689 R50 2.61596 0.00000 0.00000 0.00001 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00001 0.00001 2.04732 A1 1.56332 0.00000 0.00000 -0.00003 -0.00003 1.56329 A2 1.86067 0.00000 0.00000 -0.00001 -0.00001 1.86066 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11294 0.00000 -0.00001 -0.00003 -0.00003 2.11291 A5 2.25557 0.00000 0.00001 0.00004 0.00004 2.25561 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 -0.00001 1.95767 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00001 0.00001 2.12277 A11 2.15145 0.00000 0.00000 -0.00001 -0.00001 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 -0.00001 0.00003 0.00002 1.95452 A16 1.90068 0.00000 0.00001 0.00002 0.00002 1.90070 A17 1.86025 0.00000 0.00000 -0.00002 -0.00002 1.86023 A18 1.93132 0.00000 0.00001 -0.00004 -0.00003 1.93129 A19 1.91788 0.00000 0.00000 -0.00005 -0.00006 1.91782 A20 1.89710 0.00000 0.00000 0.00006 0.00006 1.89716 A21 1.91356 0.00000 -0.00001 -0.00002 -0.00003 1.91353 A22 1.92945 0.00000 0.00000 -0.00003 -0.00003 1.92942 A23 1.86962 0.00000 0.00000 0.00004 0.00004 1.86966 A24 1.91502 0.00000 0.00000 0.00002 0.00002 1.91504 A25 1.90808 0.00000 0.00001 -0.00004 -0.00004 1.90805 A26 1.92753 0.00000 0.00000 0.00004 0.00004 1.92757 A27 1.94411 0.00000 0.00000 -0.00001 -0.00001 1.94410 A28 1.92663 0.00000 0.00000 -0.00001 -0.00002 1.92662 A29 1.88490 0.00000 0.00000 0.00003 0.00004 1.88493 A30 1.91484 0.00000 0.00000 0.00001 0.00001 1.91485 A31 1.90223 0.00000 -0.00001 0.00001 0.00001 1.90224 A32 1.88994 0.00000 0.00001 -0.00003 -0.00002 1.88992 A33 1.92283 0.00000 0.00001 -0.00005 -0.00004 1.92280 A34 1.92533 0.00000 -0.00001 0.00000 -0.00001 1.92532 A35 1.92877 0.00000 -0.00001 0.00003 0.00002 1.92879 A36 1.89867 0.00000 0.00000 0.00001 0.00001 1.89868 A37 1.89666 0.00000 0.00000 0.00000 0.00001 1.89667 A38 1.89084 0.00000 0.00000 0.00001 0.00001 1.89084 A39 1.98477 0.00000 0.00000 0.00003 0.00003 1.98480 A40 2.14636 0.00000 0.00000 -0.00004 -0.00004 2.14632 A41 2.15196 0.00000 0.00000 0.00001 0.00001 2.15197 A42 1.92595 0.00000 0.00000 0.00002 0.00002 1.92597 A43 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 A44 2.24727 0.00000 0.00000 0.00002 0.00002 2.24729 A45 1.99295 0.00000 0.00000 -0.00001 -0.00001 1.99293 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00002 0.00002 2.20846 A48 2.11337 0.00000 0.00000 0.00001 0.00002 2.11338 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 -0.00001 -0.00001 2.07938 A51 2.10631 0.00000 0.00000 0.00000 0.00001 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10027 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00001 0.00001 2.08796 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 -0.00001 -0.00001 2.09596 A57 2.09185 0.00000 0.00000 0.00004 0.00004 2.09189 A58 2.09287 0.00000 0.00000 -0.00002 -0.00002 2.09285 A59 2.09846 0.00000 0.00000 -0.00002 -0.00002 2.09844 A60 2.08790 0.00000 0.00000 0.00001 0.00001 2.08791 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 -0.00001 -0.00001 2.09957 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00001 0.00001 2.08526 A65 2.09159 0.00000 0.00000 -0.00001 -0.00001 2.09158 A66 2.09923 0.00000 0.00000 -0.00001 -0.00001 2.09922 A67 2.13976 0.00000 0.00000 -0.00002 -0.00002 2.13974 A68 2.04378 0.00000 0.00000 0.00003 0.00003 2.04380 A69 2.09304 0.00000 0.00000 0.00001 0.00001 2.09304 A70 2.08883 0.00000 0.00000 0.00002 0.00002 2.08885 A71 2.10131 0.00000 0.00000 -0.00003 -0.00003 2.10128 A72 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A73 2.07603 0.00000 0.00000 0.00000 0.00001 2.07604 A74 2.13823 0.00000 0.00000 -0.00001 -0.00002 2.13822 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00001 0.00000 2.10253 A77 2.11864 0.00000 0.00000 -0.00001 -0.00001 2.11863 A78 2.08163 0.00000 0.00000 -0.00001 0.00000 2.08162 A79 2.11829 0.00000 0.00000 -0.00002 -0.00002 2.11827 A80 2.08327 0.00000 0.00000 0.00003 0.00003 2.08329 A81 2.08377 0.00000 0.00000 0.00003 0.00003 2.08380 A82 2.05169 0.00000 0.00000 -0.00001 -0.00001 2.05168 A83 2.14768 0.00000 0.00000 -0.00002 -0.00002 2.14766 A84 3.14149 0.00000 0.00000 0.00003 0.00003 3.14152 A85 3.14191 0.00000 -0.00001 0.00005 0.00004 3.14195 D1 0.00025 0.00000 0.00000 0.00003 0.00004 0.00029 D2 3.12763 0.00000 0.00000 0.00012 0.00012 3.12775 D3 0.00807 0.00000 0.00000 -0.00004 -0.00004 0.00803 D4 -3.11308 0.00000 0.00000 -0.00001 -0.00001 -3.11309 D5 1.26407 0.00000 -0.00001 0.00007 0.00006 1.26413 D6 -0.84940 0.00000 -0.00001 0.00008 0.00007 -0.84933 D7 -2.95041 0.00000 -0.00001 0.00003 0.00002 -2.95039 D8 0.00509 0.00000 0.00000 0.00002 0.00002 0.00511 D9 3.08666 0.00000 -0.00002 0.00005 0.00003 3.08669 D10 -0.00610 0.00000 0.00001 -0.00006 -0.00005 -0.00615 D11 -3.14019 0.00000 0.00001 0.00002 0.00003 -3.14016 D12 -3.08130 0.00000 0.00002 -0.00008 -0.00006 -3.08136 D13 0.06779 0.00000 0.00002 0.00000 0.00003 0.06782 D14 -1.58288 0.00000 0.00003 -0.00010 -0.00007 -1.58295 D15 2.55868 0.00000 0.00002 -0.00009 -0.00006 2.55862 D16 0.51496 0.00000 0.00002 -0.00016 -0.00014 0.51482 D17 1.48569 0.00000 0.00002 -0.00008 -0.00006 1.48562 D18 -0.65594 0.00000 0.00001 -0.00006 -0.00005 -0.65600 D19 -2.69966 0.00000 0.00000 -0.00014 -0.00013 -2.69979 D20 -0.00262 0.00000 0.00000 0.00002 0.00002 -0.00260 D21 3.13199 0.00000 0.00001 -0.00007 -0.00006 3.13194 D22 -0.00086 0.00000 0.00000 -0.00005 -0.00005 -0.00091 D23 -3.13535 0.00000 -0.00001 0.00003 0.00003 -3.13532 D24 0.00413 0.00000 -0.00001 0.00007 0.00006 0.00419 D25 3.13788 0.00000 -0.00001 -0.00002 -0.00003 3.13785 D26 -0.00852 0.00000 -0.00001 -0.00001 -0.00002 -0.00854 D27 -3.13585 0.00000 0.00000 -0.00011 -0.00011 -3.13595 D28 0.01515 0.00000 0.00001 -0.00002 -0.00001 0.01514 D29 -3.13630 0.00000 0.00001 0.00004 0.00005 -3.13625 D30 0.95242 0.00000 0.00003 -0.00011 -0.00008 0.95234 D31 3.07458 0.00000 0.00002 -0.00014 -0.00012 3.07445 D32 -1.09231 0.00000 0.00003 -0.00011 -0.00009 -1.09240 D33 3.07656 0.00000 0.00003 -0.00009 -0.00006 3.07650 D34 -1.08447 0.00000 0.00003 -0.00013 -0.00010 -1.08457 D35 1.03183 0.00000 0.00003 -0.00010 -0.00007 1.03176 D36 -1.11148 0.00000 0.00003 -0.00007 -0.00004 -1.11151 D37 1.01068 0.00000 0.00003 -0.00011 -0.00008 1.01060 D38 3.12698 0.00000 0.00003 -0.00008 -0.00004 3.12694 D39 -1.04222 0.00000 -0.00001 -0.00009 -0.00010 -1.04231 D40 1.08958 0.00000 -0.00001 -0.00010 -0.00011 1.08947 D41 -3.13049 0.00000 0.00000 -0.00012 -0.00012 -3.13061 D42 3.12837 0.00000 0.00000 -0.00006 -0.00006 3.12831 D43 -1.02302 0.00000 0.00000 -0.00006 -0.00007 -1.02309 D44 1.04009 0.00000 0.00001 -0.00009 -0.00008 1.04001 D45 1.02381 0.00000 -0.00001 -0.00004 -0.00005 1.02376 D46 -3.12758 0.00000 -0.00001 -0.00005 -0.00006 -3.12764 D47 -1.06447 0.00000 0.00000 -0.00007 -0.00007 -1.06454 D48 -0.02883 0.00000 0.00001 0.00007 0.00008 -0.02875 D49 -3.13851 0.00000 0.00001 0.00010 0.00011 -3.13840 D50 2.04342 0.00000 0.00001 0.00004 0.00004 2.04346 D51 -1.06626 0.00000 0.00000 0.00007 0.00007 -1.06619 D52 -2.13106 0.00000 0.00002 0.00006 0.00007 -2.13099 D53 1.04244 0.00000 0.00001 0.00009 0.00010 1.04254 D54 1.00699 0.00000 0.00003 0.00005 0.00008 1.00707 D55 3.10347 0.00000 0.00003 0.00003 0.00006 3.10354 D56 -1.08918 0.00000 0.00002 0.00006 0.00008 -1.08910 D57 -1.13160 0.00000 0.00003 0.00007 0.00010 -1.13150 D58 0.96488 0.00000 0.00003 0.00005 0.00009 0.96497 D59 3.05541 0.00000 0.00002 0.00008 0.00011 3.05552 D60 3.08496 0.00000 0.00002 0.00010 0.00012 3.08508 D61 -1.10175 0.00000 0.00003 0.00008 0.00010 -1.10165 D62 0.98878 0.00000 0.00002 0.00011 0.00012 0.98890 D63 2.36967 0.00000 0.00002 -0.00018 -0.00016 2.36950 D64 -0.78750 0.00000 0.00001 -0.00008 -0.00007 -0.78756 D65 -1.76459 0.00000 0.00001 -0.00019 -0.00018 -1.76477 D66 1.36143 0.00000 0.00000 -0.00009 -0.00009 1.36134 D67 0.30964 0.00000 0.00001 -0.00019 -0.00018 0.30946 D68 -2.84752 0.00000 0.00000 -0.00009 -0.00009 -2.84761 D69 -0.01466 0.00000 0.00000 0.00004 0.00004 -0.01462 D70 3.13764 0.00000 -0.00001 -0.00002 -0.00003 3.13761 D71 3.10444 0.00000 -0.00001 0.00001 0.00000 3.10444 D72 -0.02645 0.00000 -0.00001 -0.00006 -0.00007 -0.02652 D73 2.83196 0.00000 0.00001 0.00011 0.00012 2.83207 D74 -0.30742 0.00000 0.00000 0.00019 0.00020 -0.30722 D75 -0.32083 0.00000 0.00001 0.00018 0.00019 -0.32064 D76 2.82298 0.00000 0.00001 0.00026 0.00027 2.82325 D77 3.13258 0.00000 0.00001 0.00017 0.00018 3.13276 D78 -0.02756 0.00000 0.00000 0.00006 0.00007 -0.02750 D79 -0.01122 0.00000 0.00001 0.00009 0.00010 -0.01112 D80 3.11183 0.00000 0.00000 -0.00002 -0.00002 3.11181 D81 -3.13623 0.00000 0.00000 -0.00002 -0.00002 -3.13625 D82 -0.00112 0.00000 -0.00001 -0.00009 -0.00010 -0.00122 D83 0.00754 0.00000 0.00000 0.00006 0.00006 0.00760 D84 -3.14054 0.00000 -0.00001 -0.00001 -0.00002 -3.14056 D85 0.00729 0.00000 -0.00001 -0.00018 -0.00019 0.00710 D86 3.13921 0.00000 -0.00001 -0.00009 -0.00010 3.13911 D87 -3.11601 0.00000 0.00000 -0.00007 -0.00008 -3.11608 D88 0.01591 0.00000 -0.00001 0.00002 0.00001 0.01593 D89 3.13799 0.00000 0.00000 0.00014 0.00014 3.13813 D90 0.00040 0.00000 0.00000 0.00013 0.00013 0.00053 D91 0.00605 0.00000 0.00000 0.00005 0.00005 0.00610 D92 -3.13154 0.00000 0.00000 0.00004 0.00004 -3.13149 D93 3.14158 0.00000 0.00001 0.00000 0.00001 -3.14159 D94 0.00315 0.00000 0.00001 -0.00004 -0.00003 0.00312 D95 -0.00403 0.00000 0.00001 0.00002 0.00002 -0.00400 D96 3.14073 0.00000 0.00000 -0.00003 -0.00002 3.14070 D97 -0.00001 0.00000 -0.00001 -0.00011 -0.00012 -0.00013 D98 -3.13509 0.00000 0.00000 -0.00004 -0.00004 -3.13513 D99 3.13842 0.00000 0.00000 -0.00007 -0.00007 3.13835 D100 0.00334 0.00000 0.00001 0.00000 0.00001 0.00335 D101 -3.10964 0.00000 0.00000 -0.00005 -0.00005 -3.10969 D102 0.02718 0.00000 0.00000 -0.00003 -0.00003 0.02716 D103 0.00175 0.00000 0.00001 -0.00008 -0.00008 0.00167 D104 3.13857 0.00000 0.00001 -0.00006 -0.00005 3.13852 D105 -0.02217 0.00000 0.00000 0.00011 0.00011 -0.02206 D106 3.10870 0.00000 0.00000 0.00010 0.00009 3.10879 D107 -3.13280 0.00000 0.00000 0.00014 0.00014 -3.13266 D108 -0.00194 0.00000 -0.00001 0.00013 0.00012 -0.00181 D109 3.13918 0.00000 -0.00001 0.00008 0.00008 3.13926 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 -0.00001 0.00006 0.00005 0.00245 D112 -3.13721 0.00000 0.00000 -0.00002 -0.00002 -3.13723 D113 -3.14043 0.00000 0.00000 -0.00004 -0.00004 -3.14047 D114 0.00061 0.00000 0.00000 -0.00004 -0.00004 0.00057 D115 -0.00083 0.00000 0.00000 0.00004 0.00003 -0.00080 D116 3.14021 0.00000 -0.00001 0.00004 0.00003 3.14025 D117 0.00068 0.00000 0.00000 0.00001 0.00001 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00001 0.00000 0.00001 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 -0.00010 -0.00010 3.13167 D122 0.00072 0.00000 0.00000 -0.00009 -0.00009 0.00063 D123 -0.00873 0.00000 0.00001 -0.00010 -0.00010 -0.00883 D124 -3.13978 0.00000 0.00001 -0.00009 -0.00008 -3.13986 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001189 0.000006 NO RMS Displacement 0.000184 0.000004 NO Predicted change in Energy=-4.966129D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992949 7.927742 6.677166 2 9 0 -2.007068 10.812585 2.835675 3 9 0 2.411821 9.469415 -0.000228 4 8 0 1.072841 8.393454 4.471101 5 7 0 1.117235 11.169483 5.084626 6 7 0 2.151313 10.906308 5.915444 7 7 0 2.700158 12.550244 4.463021 8 7 0 -0.511452 7.358031 6.486097 9 7 0 3.790090 4.282245 11.978434 10 6 0 3.071395 11.758838 5.504130 11 6 0 1.464647 12.144858 4.227419 12 6 0 -0.105031 10.396133 5.145184 13 6 0 -0.064618 9.169001 4.193311 14 6 0 -1.365307 8.319346 4.372041 15 6 0 -1.373787 7.104168 3.433385 16 6 0 -1.499441 7.859178 5.800245 17 6 0 -2.209260 7.235785 8.040497 18 6 0 -0.890967 7.007078 7.765240 19 6 0 2.998102 4.744599 11.268332 20 6 0 0.109704 6.429000 8.681316 21 6 0 -0.108333 6.398491 10.064145 22 6 0 0.833009 5.843881 10.916286 23 6 0 2.017699 5.316458 10.389555 24 6 0 2.251394 5.349148 9.010468 25 6 0 1.300665 5.902747 8.167267 26 6 0 0.062323 9.652416 2.751257 27 6 0 1.187836 9.325499 1.997049 28 6 0 1.313126 9.799717 0.701476 29 6 0 0.352789 10.600320 0.105728 30 6 0 -0.775750 10.932672 0.846817 31 6 0 -0.899385 10.457862 2.141262 32 1 0 4.042249 11.816122 5.975681 33 1 0 0.795597 12.524232 3.468545 34 1 0 0.904654 7.946711 5.320396 35 1 0 -2.219967 8.956879 4.135775 36 1 0 -2.757763 7.022286 8.945753 37 1 0 -1.011538 6.825555 10.485765 38 1 0 0.658501 5.825814 11.985856 39 1 0 3.170130 4.940700 8.605357 40 1 0 1.475469 5.924405 7.098112 41 1 0 1.961147 8.705494 2.430049 42 1 0 0.485280 10.953838 -0.909519 43 1 0 -1.559075 11.555956 0.432497 44 1 0 -0.946235 11.045251 4.900370 45 1 0 -0.210656 10.061389 6.177459 46 1 0 -0.494574 6.482329 3.614559 47 1 0 -2.270362 6.502751 3.599745 48 1 0 -1.365019 7.426591 2.389813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904216 0.000000 3 F 8.727880 5.419689 0.000000 4 O 4.649114 4.244131 4.789921 0.000000 5 N 5.471625 3.866060 5.515608 2.843364 0.000000 6 N 5.992955 5.175508 6.093250 3.092517 1.352345 7 N 7.660381 5.275006 5.430952 4.463982 2.190557 8 N 2.553214 5.243700 7.421313 2.764470 4.375375 9 N 9.348941 12.642880 13.126108 8.980286 10.104592 10 C 7.268397 5.814364 5.997871 4.048108 2.083763 11 C 6.607230 3.970479 5.091968 3.779673 1.344193 12 C 4.096339 3.020763 5.802467 2.419193 1.447644 13 C 4.035515 2.884034 4.879423 1.404441 2.488603 14 C 2.848890 2.998086 5.891188 2.441284 3.846306 15 C 3.717805 3.809286 5.631600 2.953828 5.045649 16 C 1.733280 4.215326 7.178881 2.944267 4.279863 17 C 1.718035 6.318588 9.539223 4.985276 5.939421 18 C 2.539657 6.326783 8.790564 4.077982 5.342675 19 C 8.191697 11.531777 12.233072 7.951297 9.113452 20 C 3.986139 7.607106 9.482251 4.744747 6.035187 21 C 4.704386 8.679873 10.820045 6.054518 7.004284 22 C 6.078699 9.902037 11.610661 6.935291 7.902600 23 C 6.760712 10.171886 11.195981 6.737118 7.950535 24 C 6.292581 9.279640 9.909339 5.591301 7.111600 25 C 4.975553 7.967024 8.981301 4.462866 6.105312 26 C 5.265164 2.373920 3.622748 2.358812 2.976398 27 C 6.429322 3.622447 2.346907 2.646292 3.596997 28 C 7.599700 4.074849 1.344849 4.030556 4.596372 29 C 7.843496 3.614774 2.351550 4.944210 5.069295 30 C 6.923767 2.342246 3.608216 4.795868 4.647418 31 C 5.599906 1.354621 4.065353 3.685051 3.638207 32 H 8.068804 6.889191 6.623958 4.774495 3.125352 33 H 6.765801 3.344426 4.896578 4.259732 2.133194 34 H 4.127044 4.781757 5.735785 0.974253 3.238370 35 H 2.848736 2.275792 6.230785 3.357451 4.114954 36 H 2.453905 7.229313 10.618080 6.047821 6.864631 37 H 4.432407 8.683972 11.343079 6.555847 7.250771 38 H 6.777417 10.756345 12.649750 7.952107 8.740264 39 H 7.115046 9.724795 9.753994 5.780329 7.443632 40 H 4.915009 7.361436 7.989386 3.627602 5.629680 41 H 6.571604 4.511219 2.587070 2.247743 3.718899 42 H 8.877676 4.500914 2.596514 5.987643 6.031223 43 H 7.363140 2.555105 4.506542 5.765303 5.380920 44 H 4.130970 2.332909 6.146191 3.360501 2.075402 45 H 3.541654 3.867675 6.737332 2.709434 2.045837 46 H 4.208403 4.652464 5.516929 2.615884 5.169955 47 H 3.467456 4.384952 6.609368 3.938404 5.954753 48 H 4.613318 3.475051 4.914260 3.348096 5.237638 6 7 8 9 10 6 N 0.000000 7 N 2.261258 0.000000 8 N 4.472833 6.431668 0.000000 9 N 9.128179 11.226272 7.624270 0.000000 10 C 1.320052 1.359430 5.759180 9.916278 0.000000 11 C 2.203394 1.321489 5.649806 11.283022 2.088215 12 C 2.438169 3.602032 3.345637 9.962173 3.474981 13 C 3.300655 4.376018 2.955696 9.967311 4.273181 14 C 4.630451 5.868286 2.474354 10.036608 5.726784 15 C 5.748323 6.878730 3.182314 10.375295 6.761182 16 C 4.756709 6.436685 1.302943 8.885021 6.015611 17 C 6.083025 8.071196 2.305137 7.760344 7.401114 18 C 5.280266 7.384276 1.379640 6.862070 6.587272 19 C 8.205920 10.359977 6.482034 1.159854 9.079149 20 C 5.644865 7.872363 2.463315 5.387465 6.875558 21 C 6.529789 8.780905 3.726345 4.831222 7.722547 22 C 7.237025 9.492428 4.871017 3.508730 8.323973 23 C 7.161141 9.376418 5.079529 2.595284 8.153644 24 C 6.361700 8.528567 4.247515 3.509229 7.351935 25 C 5.552471 7.737522 2.868441 4.832003 6.672450 26 C 3.993520 4.276180 4.420685 11.308217 4.590189 27 C 4.333712 4.332103 5.187491 11.481906 4.665678 28 C 5.395605 4.861941 6.538559 12.796390 5.476782 29 C 6.089426 5.319619 7.208915 13.881435 6.154326 30 C 5.853150 5.270238 6.682020 13.747289 6.097019 31 C 4.873634 4.767110 5.351358 12.525948 5.363629 32 H 2.099292 2.151345 6.393066 9.636178 1.080832 33 H 3.231557 2.148724 6.124021 12.219474 3.147808 34 H 3.266107 5.015122 1.926333 8.129176 4.388718 35 H 5.106426 6.101393 3.316527 10.930704 6.141814 36 H 6.954670 8.968953 3.347916 7.718766 8.261887 37 H 6.895216 9.100671 4.065829 5.634902 8.113219 38 H 8.055421 10.294629 5.827850 3.491348 9.112388 39 H 6.622847 8.676692 4.887617 3.492214 7.490952 40 H 5.164768 7.235006 2.525412 5.645503 6.255267 41 H 4.126466 4.411487 4.937705 10.680909 4.472754 42 H 7.025528 6.026474 8.283625 14.883926 6.962105 43 H 6.652197 5.947671 7.440844 14.657049 6.870508 44 H 3.262589 3.968937 4.037222 10.875202 4.124935 45 H 2.522189 4.196015 2.737495 9.113494 3.755871 46 H 5.645031 6.909833 3.002144 9.651586 6.642903 47 H 6.656199 7.875500 3.486588 10.576491 7.732239 48 H 6.074792 6.861172 4.184832 11.331536 6.938956 11 12 13 14 15 11 C 0.000000 12 C 2.522741 0.000000 13 C 3.345973 1.553559 0.000000 14 C 4.760683 2.549331 1.563857 0.000000 15 C 5.839157 3.921355 2.560263 1.535514 0.000000 16 C 5.443037 2.968101 2.521228 1.506491 2.487540 17 C 7.220537 4.774769 4.810162 3.917133 4.684103 18 C 6.667974 4.355236 4.256224 3.668903 4.359761 19 C 10.329074 8.891693 8.888842 8.909376 9.277250 20 C 7.371845 5.318692 5.261196 4.931421 5.495215 21 C 8.340406 6.338558 6.491866 6.137566 6.787218 22 C 9.210984 7.410029 7.553844 7.334008 7.902663 23 C 9.214382 7.603453 7.587593 7.528117 7.942694 24 C 8.347347 6.779765 6.569642 6.589204 6.879382 25 C 7.383309 5.594594 5.322099 5.229827 5.568280 26 C 3.218359 2.512371 1.526213 2.538138 3.003544 27 C 3.605545 3.567704 2.533120 3.629251 3.682293 28 C 4.237324 4.702491 3.806428 4.778969 4.684956 29 C 4.539841 5.064327 4.351004 5.133821 5.126153 30 C 4.232877 4.383343 3.849060 4.427669 4.658908 31 C 3.575843 3.107790 2.562987 3.125173 3.625176 32 H 3.131855 4.461617 5.201004 6.636322 7.615722 33 H 1.080483 2.855006 3.538761 4.813199 5.838198 34 H 4.374086 2.655152 1.924527 2.488163 3.076034 35 H 4.873191 2.750147 2.166526 1.092115 2.154510 36 H 8.144456 5.732726 5.869167 4.953800 5.684039 37 H 8.578658 6.487879 6.781104 6.303506 7.067172 38 H 10.038602 8.262299 8.510203 8.263394 8.883082 39 H 8.600867 7.243012 6.914353 7.064446 7.216444 40 H 6.850915 5.129157 4.619214 4.608385 4.789606 41 H 3.912324 3.807796 2.725373 3.871142 3.833108 42 H 5.363378 6.108923 5.433867 6.185475 6.094006 43 H 4.887855 5.066444 4.698370 5.102274 5.371971 44 H 2.733926 1.090373 2.190318 2.808080 4.226935 45 H 3.309100 1.090322 2.180488 2.761787 4.198568 46 H 6.023153 4.220476 2.781730 2.169467 1.092027 47 H 6.795414 4.715450 3.510915 2.171540 1.092349 48 H 5.800505 4.242384 2.824826 2.173992 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431294 0.000000 18 C 2.226549 1.366005 0.000000 19 C 7.734886 6.613739 5.702221 0.000000 20 C 3.596571 2.537547 1.474691 4.227611 0.000000 21 C 4.716951 3.034815 2.503569 3.719592 1.400245 22 C 5.972907 4.411685 3.775475 2.453566 2.420873 23 C 6.316444 5.202795 4.266798 1.435431 2.792181 24 C 5.538460 4.939400 3.764805 2.453772 2.421003 25 C 4.155840 3.756678 2.486850 3.720108 1.399849 26 C 3.866670 6.243097 5.748618 10.258949 6.749686 27 C 4.882197 7.240886 6.555038 10.498494 7.364204 28 C 6.137888 8.534763 7.909085 11.834348 8.745731 29 C 6.585753 8.991371 8.551400 12.879863 9.539377 30 C 5.874227 8.214071 7.955384 12.694179 9.080004 31 C 4.527845 6.848250 6.598266 11.451427 7.747406 32 H 6.811645 8.020245 7.118009 8.894315 7.197670 33 H 5.697961 7.609178 7.193405 11.234341 8.049553 34 H 2.453077 4.195334 3.175598 7.072056 3.772423 35 H 2.120040 4.267217 4.329086 9.790042 5.699078 36 H 3.489696 1.079780 2.208793 6.611521 2.940116 37 H 4.822917 2.753572 2.729239 4.584758 2.161129 38 H 6.859523 5.077196 4.648638 2.675370 3.403674 39 H 6.179891 5.875740 4.633381 2.675721 3.403970 40 H 3.778610 4.023063 2.686496 4.593592 2.150922 41 H 4.904095 7.143492 6.283585 9.740596 6.905694 42 H 7.650946 10.059188 9.629248 13.898525 10.611284 43 H 6.517856 8.773158 8.654928 13.585940 9.854620 44 H 3.356617 5.095848 4.951503 9.788103 6.059731 45 H 2.579340 3.930569 3.508944 8.030029 4.423368 46 H 2.771767 4.805910 4.202457 8.590618 5.102943 47 H 2.697483 4.501262 4.416835 9.468635 5.611820 48 H 3.440385 5.716589 5.412572 10.249781 6.538579 21 22 23 24 25 21 C 0.000000 22 C 1.385591 0.000000 23 C 2.407634 1.399683 0.000000 24 C 2.789206 2.426668 1.399129 0.000000 25 C 2.414370 2.789135 2.407579 1.386126 0.000000 26 C 8.005966 9.042489 8.998201 7.904928 6.702737 27 C 8.679024 9.581250 9.337839 8.132071 7.056880 28 C 10.062229 10.964556 10.698360 9.472447 8.421672 29 C 10.818413 11.820427 11.681105 10.510657 9.378383 30 C 10.293851 11.396408 11.419679 10.343333 9.121438 31 C 8.937356 10.064346 10.147795 9.122081 7.867784 32 H 7.955728 8.389069 8.113367 7.364703 6.876579 33 H 9.046753 10.004867 10.067072 9.182271 8.134934 34 H 5.091785 5.978379 5.818373 4.709318 3.526937 35 H 6.793373 8.061437 8.385717 7.534682 6.162427 36 H 2.942685 4.262075 5.272519 5.281593 4.281383 37 H 1.084401 2.133398 3.385692 3.873371 3.401954 38 H 2.146850 1.083863 2.157555 3.408438 3.872973 39 H 3.873182 3.408557 2.157001 1.083984 2.147640 40 H 3.395665 3.872686 3.390754 2.142449 1.083568 41 H 8.239201 9.026503 8.651156 7.392646 6.419291 42 H 11.896423 12.887291 12.719963 11.529869 10.419522 43 H 11.021468 12.176195 12.282820 11.252810 9.998178 44 H 6.997073 8.149308 8.469660 7.717729 6.493576 45 H 5.341687 6.429082 6.724707 6.024355 4.851570 46 H 6.461685 7.448846 7.319245 6.159568 4.928077 47 H 6.817163 7.974761 8.117653 7.145139 5.828765 48 H 7.844210 8.946343 8.938194 7.824787 6.542702 26 27 28 29 30 26 C 0.000000 27 C 1.393730 0.000000 28 C 2.405786 1.385312 0.000000 29 C 2.825193 2.428903 1.384966 0.000000 30 C 2.443013 2.785984 2.380781 1.390421 0.000000 31 C 1.394890 2.378977 2.720541 2.394083 1.384311 32 H 5.560427 5.493668 6.271462 7.038937 7.092168 33 H 3.049511 3.542745 3.917587 3.899494 3.446107 34 H 3.196785 3.609139 4.993486 5.876986 5.634948 35 H 2.758534 4.040191 4.998753 5.055813 4.099605 36 H 7.296729 8.316070 9.604913 10.031146 9.209357 37 H 8.304634 9.118402 10.487231 11.129035 10.480139 38 H 10.013797 10.597370 11.981555 12.807295 12.337555 39 H 8.131988 8.174698 9.462021 10.593036 10.567338 40 H 5.898322 6.137672 7.480731 8.486343 8.320421 41 H 2.146013 1.081622 2.145977 3.402889 3.867500 42 H 3.908180 3.404881 2.147704 1.083170 2.162259 43 H 3.410138 3.868886 3.377316 2.162230 1.083394 44 H 2.752429 3.992628 4.928161 4.987386 4.058698 45 H 3.461306 4.469132 5.690059 6.121588 5.430857 46 H 3.332398 3.678377 4.770628 5.476109 5.248334 47 H 4.010205 4.742961 5.666687 5.989921 5.425558 48 H 2.668754 3.205805 3.956598 4.270886 3.875652 31 32 33 34 35 31 C 0.000000 32 H 6.400577 0.000000 33 H 2.984046 4.162680 0.000000 34 H 4.434787 5.024564 4.939125 0.000000 35 H 2.823998 7.125719 4.718562 3.490992 0.000000 36 H 7.845881 8.834158 8.538009 5.235558 5.212271 37 H 9.101481 8.413524 9.218570 5.622261 6.806263 38 H 10.990856 9.135412 10.836614 6.999082 8.928209 39 H 9.422555 7.412639 9.462305 4.995943 8.072175 40 H 7.124782 6.523844 7.562652 2.752421 5.623841 41 H 3.367022 5.155434 4.125499 3.169549 4.522656 42 H 3.386821 7.797534 4.661532 6.930407 6.063102 43 H 2.135622 7.884757 3.962275 6.556537 4.572335 44 H 2.821329 5.160960 2.696569 3.633616 2.562869 45 H 4.113688 4.605106 3.796888 2.539752 3.070138 46 H 4.259030 7.389655 6.179843 2.648043 3.061380 47 H 4.432793 8.586387 6.758370 3.889266 2.512492 48 H 3.076881 7.833580 5.640734 3.743028 2.474087 36 37 38 39 40 36 H 0.000000 37 H 2.336588 0.000000 38 H 4.727011 2.457394 0.000000 39 H 6.291962 4.957314 4.303427 0.000000 40 H 4.747565 4.298078 4.956531 2.472112 0.000000 41 H 8.219227 8.790085 10.064934 7.332785 5.455378 42 H 11.095081 12.212113 13.878665 11.571479 9.507777 43 H 9.719390 11.124059 13.085575 11.529208 9.238682 44 H 5.985901 7.000482 8.945492 8.242387 6.076001 45 H 4.836047 5.447342 7.241064 6.598929 4.561278 46 H 5.816804 6.899169 8.475801 6.380810 4.040729 47 H 5.393262 7.007576 8.908611 7.556131 5.157937 48 H 6.714428 8.125924 9.936859 8.085803 5.700265 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950486 2.518519 0.000000 44 H 4.475469 5.984346 4.538533 0.000000 45 H 4.538531 7.176772 6.087410 1.772010 0.000000 46 H 3.517967 6.435977 6.082793 4.762097 4.411206 47 H 4.911816 6.909357 6.006020 4.907061 4.852928 48 H 3.563790 5.172105 4.573883 4.424136 4.756152 46 47 48 46 H 0.000000 47 H 1.775968 0.000000 48 H 1.774629 1.771175 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319073 0.0729764 0.0655488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4846670181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4422110580 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000113 0.000020 0.000000 Rot= 1.000000 -0.000001 -0.000003 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 3653 3549. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2369 82. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728021 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016328 -0.000002862 0.000010498 2 9 -0.000006257 -0.000006784 0.000005775 3 9 0.000008729 -0.000000058 -0.000004803 4 8 0.000006847 -0.000001367 -0.000010622 5 7 0.000001213 -0.000004403 -0.000005904 6 7 0.000008469 -0.000002151 0.000003909 7 7 0.000009714 -0.000000840 -0.000009219 8 7 -0.000005024 0.000004492 -0.000002487 9 7 0.000001683 -0.000002896 0.000000552 10 6 0.000002750 -0.000001476 0.000010526 11 6 -0.000018549 0.000004397 -0.000001259 12 6 -0.000007041 -0.000007058 0.000002832 13 6 -0.000001178 0.000009386 0.000006379 14 6 0.000003001 0.000004560 0.000001180 15 6 -0.000000344 0.000002903 0.000002007 16 6 -0.000003457 0.000008527 -0.000013129 17 6 0.000001574 -0.000003763 -0.000001816 18 6 -0.000012729 0.000000384 0.000012288 19 6 0.000002759 -0.000004814 0.000003138 20 6 -0.000005020 0.000006560 -0.000003704 21 6 -0.000002411 0.000014130 -0.000001863 22 6 -0.000002331 -0.000013735 0.000008878 23 6 -0.000002430 0.000003114 -0.000005395 24 6 0.000002099 0.000001628 -0.000012092 25 6 0.000001895 -0.000010971 -0.000002343 26 6 -0.000013039 0.000004680 0.000010136 27 6 0.000001806 0.000000013 -0.000014679 28 6 -0.000025801 0.000008859 -0.000003547 29 6 -0.000008080 -0.000000995 0.000011582 30 6 0.000018938 -0.000001465 -0.000009919 31 6 0.000008950 0.000000433 -0.000012299 32 1 0.000004254 -0.000004750 -0.000000976 33 1 0.000004269 -0.000002538 0.000002340 34 1 0.000002615 -0.000004621 0.000003348 35 1 0.000000711 0.000006604 -0.000002410 36 1 0.000003393 0.000000554 0.000001391 37 1 0.000002102 -0.000000691 0.000000187 38 1 -0.000000449 -0.000001805 -0.000001007 39 1 -0.000002328 -0.000001951 -0.000000671 40 1 -0.000000676 0.000000256 -0.000001217 41 1 0.000003601 -0.000007187 0.000004781 42 1 -0.000001532 -0.000001519 0.000005869 43 1 0.000003428 0.000000282 0.000005324 44 1 0.000004314 0.000001016 0.000008143 45 1 -0.000001259 0.000007468 -0.000001145 46 1 -0.000000859 -0.000002489 -0.000002141 47 1 -0.000002235 0.000001003 0.000000553 48 1 -0.000002412 0.000001941 0.000003032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025801 RMS 0.000006535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000021231 RMS 0.000004342 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 DE= 1.42D-08 DEPred=-4.97D-10 R=-2.87D+01 Trust test=-2.87D+01 RLast= 1.00D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00074 0.00221 0.00404 0.00427 0.00698 Eigenvalues --- 0.00815 0.00861 0.00970 0.01495 0.01598 Eigenvalues --- 0.01609 0.01763 0.01864 0.01925 0.01985 Eigenvalues --- 0.02064 0.02068 0.02106 0.02155 0.02196 Eigenvalues --- 0.02217 0.02229 0.02240 0.02292 0.02362 Eigenvalues --- 0.02381 0.02489 0.02558 0.02636 0.02860 Eigenvalues --- 0.02885 0.03455 0.03736 0.04266 0.04569 Eigenvalues --- 0.04908 0.05135 0.05271 0.05444 0.05560 Eigenvalues --- 0.05749 0.05969 0.06490 0.06739 0.07675 Eigenvalues --- 0.08071 0.08392 0.08445 0.09287 0.10999 Eigenvalues --- 0.12359 0.13490 0.13832 0.14062 0.14615 Eigenvalues --- 0.15124 0.15206 0.15378 0.15553 0.15803 Eigenvalues --- 0.15936 0.15968 0.16006 0.16866 0.17545 Eigenvalues --- 0.18378 0.18499 0.18949 0.20154 0.20521 Eigenvalues --- 0.21148 0.21550 0.21716 0.22140 0.22465 Eigenvalues --- 0.22839 0.23018 0.23399 0.23725 0.24031 Eigenvalues --- 0.24725 0.25312 0.25814 0.26719 0.27853 Eigenvalues --- 0.28890 0.29264 0.29884 0.30335 0.31032 Eigenvalues --- 0.31803 0.32619 0.33846 0.34253 0.34404 Eigenvalues --- 0.34490 0.34638 0.34816 0.35191 0.35249 Eigenvalues --- 0.35404 0.35453 0.35503 0.35567 0.35616 Eigenvalues --- 0.35915 0.36011 0.36041 0.36218 0.36800 Eigenvalues --- 0.37931 0.38593 0.38787 0.40921 0.41378 Eigenvalues --- 0.41827 0.42470 0.43141 0.44162 0.44658 Eigenvalues --- 0.45877 0.46119 0.46821 0.47122 0.47836 Eigenvalues --- 0.48827 0.49129 0.49494 0.50325 0.50629 Eigenvalues --- 0.50960 0.53532 0.53859 0.54954 0.59448 Eigenvalues --- 0.61011 0.66507 1.26695 En-DIIS/RFO-DIIS IScMMF= 0 using points: 154 153 152 151 150 RFO step: Lambda=-9.61342437D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01434 0.31960 0.25097 0.35339 0.06170 Iteration 1 RMS(Cart)= 0.00020520 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 -0.00001 0.00000 -0.00001 3.27542 R2 3.24662 -0.00001 -0.00003 0.00000 -0.00003 3.24659 R3 2.55986 0.00001 0.00002 0.00000 0.00002 2.55988 R4 2.54140 0.00001 0.00003 0.00000 0.00003 2.54143 R5 2.65401 0.00001 0.00002 0.00000 0.00002 2.65403 R6 1.84107 0.00000 0.00001 0.00000 0.00001 1.84108 R7 2.55556 0.00001 0.00002 0.00000 0.00002 2.55558 R8 2.54016 0.00000 -0.00001 0.00000 -0.00001 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56895 0.00001 0.00002 0.00000 0.00002 2.56897 R12 2.49725 0.00001 0.00002 0.00000 0.00002 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60714 0.00001 0.00001 0.00000 0.00001 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04182 0.00000 -0.00001 0.00000 -0.00001 2.04181 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06041 0.00000 -0.00001 0.00000 -0.00001 2.06040 R21 2.95526 -0.00001 -0.00003 0.00000 -0.00004 2.95522 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00001 2.90171 R24 2.84685 0.00000 -0.00002 0.00000 -0.00002 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06363 0.00000 0.00001 0.00000 0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 -0.00001 0.00000 -0.00001 2.06410 R29 2.58138 -0.00001 -0.00002 0.00000 -0.00003 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78676 -0.00001 -0.00002 0.00000 -0.00002 2.78674 R32 2.71257 0.00001 0.00002 0.00000 0.00002 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64533 0.00001 0.00002 0.00000 0.00001 2.64535 R35 2.61839 0.00001 0.00002 0.00000 0.00002 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64397 0.00001 0.00002 0.00000 0.00002 2.64399 R40 2.61940 0.00000 -0.00001 0.00000 -0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63377 0.00001 0.00003 0.00000 0.00003 2.63380 R44 2.63596 -0.00001 -0.00002 0.00000 -0.00002 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04397 0.00001 0.00002 0.00000 0.00002 2.04399 R47 2.61721 -0.00001 -0.00003 0.00000 -0.00003 2.61718 R48 2.62752 -0.00002 -0.00005 0.00000 -0.00005 2.62747 R49 2.04689 -0.00001 -0.00002 0.00000 -0.00002 2.04688 R50 2.61597 0.00000 0.00000 0.00000 -0.00001 2.61596 R51 2.04732 -0.00001 -0.00001 0.00000 -0.00001 2.04730 A1 1.56329 0.00001 0.00003 0.00000 0.00003 1.56332 A2 1.86066 0.00001 0.00001 0.00000 0.00000 1.86067 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11291 0.00000 0.00003 0.00000 0.00003 2.11294 A5 2.25561 -0.00001 -0.00004 0.00000 -0.00004 2.25557 A6 1.78837 0.00000 0.00000 0.00000 -0.00001 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95767 0.00000 0.00001 0.00000 0.00001 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12277 0.00000 -0.00001 0.00000 -0.00001 2.12276 A11 2.15145 0.00000 0.00001 0.00000 0.00001 2.15145 A12 1.92894 0.00000 0.00000 0.00000 -0.00001 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00001 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95452 -0.00001 -0.00002 0.00000 -0.00002 1.95450 A16 1.90070 0.00000 -0.00002 -0.00001 -0.00003 1.90068 A17 1.86023 0.00000 0.00001 0.00001 0.00002 1.86025 A18 1.93129 0.00001 0.00003 0.00000 0.00003 1.93132 A19 1.91782 0.00001 0.00005 0.00000 0.00005 1.91787 A20 1.89716 -0.00001 -0.00006 0.00000 -0.00006 1.89710 A21 1.91353 0.00000 0.00003 0.00000 0.00003 1.91356 A22 1.92942 0.00001 0.00003 0.00000 0.00003 1.92945 A23 1.86966 -0.00001 -0.00003 0.00000 -0.00004 1.86962 A24 1.91504 -0.00001 -0.00002 0.00000 -0.00003 1.91502 A25 1.90805 0.00001 0.00004 0.00000 0.00004 1.90809 A26 1.92757 -0.00001 -0.00004 0.00000 -0.00003 1.92753 A27 1.94410 0.00000 0.00001 0.00000 0.00001 1.94411 A28 1.92662 0.00000 0.00002 0.00000 0.00002 1.92664 A29 1.88493 0.00000 -0.00004 0.00000 -0.00004 1.88489 A30 1.91485 0.00000 -0.00001 0.00000 -0.00001 1.91484 A31 1.90224 0.00000 -0.00001 0.00000 0.00000 1.90224 A32 1.88992 0.00000 0.00002 0.00000 0.00002 1.88994 A33 1.92280 0.00001 0.00004 0.00000 0.00003 1.92283 A34 1.92532 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92879 0.00000 -0.00002 0.00000 -0.00002 1.92877 A36 1.89868 0.00000 -0.00001 0.00000 -0.00001 1.89867 A37 1.89667 0.00000 -0.00001 0.00000 -0.00001 1.89666 A38 1.89084 0.00000 -0.00001 0.00000 -0.00001 1.89084 A39 1.98480 -0.00001 -0.00003 0.00000 -0.00003 1.98477 A40 2.14632 0.00001 0.00004 0.00000 0.00003 2.14636 A41 2.15197 0.00001 -0.00001 0.00000 0.00000 2.15197 A42 1.92597 -0.00001 -0.00002 0.00000 -0.00002 1.92595 A43 2.10971 0.00001 0.00004 0.00000 0.00004 2.10975 A44 2.24729 0.00000 -0.00002 0.00000 -0.00002 2.24727 A45 1.99293 0.00000 0.00001 0.00000 0.00001 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00001 2.08175 A47 2.20846 0.00000 -0.00002 0.00000 -0.00002 2.20844 A48 2.11338 0.00000 -0.00001 0.00000 -0.00002 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00001 2.09043 A50 2.07938 0.00000 0.00001 0.00000 0.00001 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10027 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08796 0.00000 -0.00001 0.00000 -0.00001 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09596 0.00000 0.00001 0.00000 0.00001 2.09597 A57 2.09189 -0.00001 -0.00004 0.00000 -0.00004 2.09185 A58 2.09285 0.00000 0.00002 0.00000 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0.00000 -0.00008 -0.02884 D49 -3.13840 0.00000 -0.00011 0.00000 -0.00011 -3.13851 D50 2.04346 0.00000 -0.00005 0.00000 -0.00005 2.04342 D51 -1.06619 0.00000 -0.00007 0.00000 -0.00007 -1.06626 D52 -2.13099 -0.00001 -0.00007 -0.00001 -0.00008 -2.13107 D53 1.04254 -0.00001 -0.00010 -0.00001 -0.00011 1.04244 D54 1.00707 0.00000 -0.00006 -0.00001 -0.00007 1.00700 D55 3.10354 0.00000 -0.00005 -0.00001 -0.00006 3.10348 D56 -1.08910 0.00000 -0.00007 -0.00001 -0.00008 -1.08918 D57 -1.13150 0.00000 -0.00009 -0.00001 -0.00010 -1.13159 D58 0.96497 0.00000 -0.00007 -0.00001 -0.00008 0.96489 D59 3.05552 0.00000 -0.00009 -0.00001 -0.00010 3.05542 D60 3.08508 0.00000 -0.00011 -0.00001 -0.00011 3.08496 D61 -1.10165 0.00000 -0.00009 -0.00001 -0.00010 -1.10175 D62 0.98890 0.00000 -0.00011 -0.00001 -0.00012 0.98879 D63 2.36950 0.00000 0.00016 0.00003 0.00019 2.36970 D64 -0.78756 0.00000 0.00007 0.00003 0.00010 -0.78747 D65 -1.76477 0.00000 0.00018 0.00003 0.00021 -1.76456 D66 1.36134 0.00000 0.00009 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D85 0.00710 0.00000 0.00018 0.00000 0.00018 0.00728 D86 3.13911 0.00000 0.00010 0.00000 0.00010 3.13920 D87 -3.11608 0.00000 0.00007 0.00000 0.00007 -3.11601 D88 0.01593 0.00000 -0.00001 0.00000 -0.00001 0.01591 D89 3.13813 0.00000 -0.00014 0.00000 -0.00014 3.13799 D90 0.00053 0.00000 -0.00012 0.00000 -0.00012 0.00041 D91 0.00610 0.00000 -0.00006 0.00000 -0.00005 0.00604 D92 -3.13149 0.00000 -0.00004 0.00000 -0.00004 -3.13153 D93 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D94 0.00312 0.00000 0.00004 0.00000 0.00004 0.00315 D95 -0.00400 0.00000 -0.00002 0.00000 -0.00002 -0.00402 D96 3.14070 0.00000 0.00002 0.00000 0.00002 3.14073 D97 -0.00013 0.00000 0.00011 0.00000 0.00011 -0.00001 D98 -3.13513 0.00000 0.00004 0.00000 0.00004 -3.13509 D99 3.13835 0.00000 0.00007 0.00000 0.00007 3.13842 D100 0.00335 0.00000 0.00000 0.00000 -0.00001 0.00334 D101 -3.10969 0.00000 0.00005 0.00000 0.00005 -3.10964 D102 0.02716 0.00000 0.00003 -0.00001 0.00002 0.02718 D103 0.00167 0.00000 0.00008 0.00000 0.00008 0.00175 D104 3.13852 0.00000 0.00005 -0.00001 0.00005 3.13857 D105 -0.02206 0.00000 -0.00011 0.00000 -0.00011 -0.02217 D106 3.10879 0.00000 -0.00010 0.00001 -0.00009 3.10870 D107 -3.13266 -0.00001 -0.00014 0.00000 -0.00014 -3.13280 D108 -0.00181 0.00000 -0.00012 0.00001 -0.00012 -0.00193 D109 3.13926 0.00000 -0.00008 0.00000 -0.00008 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00245 0.00000 -0.00005 0.00000 -0.00005 0.00240 D112 -3.13723 0.00000 0.00002 0.00000 0.00002 -3.13721 D113 -3.14047 0.00000 0.00004 0.00000 0.00005 -3.14043 D114 0.00057 0.00000 0.00004 0.00000 0.00004 0.00061 D115 -0.00080 0.00000 -0.00003 0.00000 -0.00003 -0.00083 D116 3.14025 0.00000 -0.00004 0.00000 -0.00004 3.14021 D117 0.00069 0.00000 -0.00001 0.00000 -0.00001 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00001 0.00013 D121 3.13167 0.00000 0.00010 0.00000 0.00010 3.13177 D122 0.00063 0.00000 0.00009 0.00000 0.00008 0.00072 D123 -0.00883 0.00000 0.00010 0.00000 0.00010 -0.00873 D124 -3.13986 0.00000 0.00008 0.00000 0.00008 -3.13978 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001437 0.000006 NO RMS Displacement 0.000205 0.000004 NO Predicted change in Energy=-1.436859D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992919 7.927589 6.677146 2 9 0 -2.007170 10.812310 2.835680 3 9 0 2.411842 9.469660 -0.000267 4 8 0 1.072972 8.393433 4.471014 5 7 0 1.117305 11.169538 5.084534 6 7 0 2.151601 10.906363 5.915095 7 7 0 2.700002 12.550427 4.462635 8 7 0 -0.511371 7.358186 6.486189 9 7 0 3.789818 4.282102 11.978696 10 6 0 3.071530 11.758981 5.503623 11 6 0 1.464437 12.145007 4.227326 12 6 0 -0.104895 10.396100 5.145256 13 6 0 -0.064512 9.169007 4.193339 14 6 0 -1.365204 8.319396 4.372091 15 6 0 -1.373735 7.104192 3.433464 16 6 0 -1.499366 7.859254 5.800289 17 6 0 -2.209270 7.235607 8.040469 18 6 0 -0.890940 7.007102 7.765289 19 6 0 2.997894 4.744435 11.268508 20 6 0 0.109704 6.429033 8.681381 21 6 0 -0.108391 6.398520 10.064200 22 6 0 0.832836 5.843724 10.916363 23 6 0 2.017553 5.316324 10.389661 24 6 0 2.251337 5.349080 9.010581 25 6 0 1.300649 5.902702 8.167355 26 6 0 0.062356 9.652419 2.751273 27 6 0 1.187870 9.325557 1.997013 28 6 0 1.313099 9.799830 0.701456 29 6 0 0.352735 10.600415 0.105761 30 6 0 -0.775794 10.932668 0.846860 31 6 0 -0.899410 10.457778 2.141274 32 1 0 4.042510 11.816252 5.974920 33 1 0 0.795192 12.524376 3.468629 34 1 0 0.904875 7.946706 5.320340 35 1 0 -2.219825 8.956970 4.135789 36 1 0 -2.757784 7.021965 8.945681 37 1 0 -1.011587 6.825628 10.485791 38 1 0 0.658248 5.825573 11.985918 39 1 0 3.170087 4.940628 8.605513 40 1 0 1.475490 5.924386 7.098206 41 1 0 1.961222 8.705572 2.429998 42 1 0 0.485214 10.953994 -0.909458 43 1 0 -1.559155 11.555935 0.432601 44 1 0 -0.946162 11.045189 4.900588 45 1 0 -0.210397 10.061372 6.177542 46 1 0 -0.494509 6.482344 3.614567 47 1 0 -2.270298 6.502771 3.599890 48 1 0 -1.365050 7.426605 2.389892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904098 0.000000 3 F 8.727959 5.419683 0.000000 4 O 4.649246 4.244119 4.789905 0.000000 5 N 5.471799 3.866174 5.515489 2.843436 0.000000 6 N 5.993321 5.175618 6.092894 3.092511 1.352354 7 N 7.660551 5.274988 5.430622 4.464067 2.190558 8 N 2.553187 5.243530 7.421429 2.764563 4.375343 9 N 9.348878 12.642919 13.126504 8.980511 10.104878 10 C 7.268718 5.814404 5.997415 4.048139 2.083764 11 C 6.607288 3.970492 5.091915 3.779806 1.344190 12 C 4.096451 3.020930 5.802470 2.419224 1.447642 13 C 4.035589 2.884025 4.879452 1.404453 2.488584 14 C 2.848903 2.997882 5.891239 2.441304 3.846263 15 C 3.717689 3.809032 5.631744 2.953816 5.045627 16 C 1.733277 4.215129 7.178956 2.944357 4.279866 17 C 1.718020 6.318503 9.539345 4.985447 5.939652 18 C 2.539619 6.326659 8.790700 4.078125 5.342786 19 C 8.191636 11.531797 12.233417 7.951505 9.113731 20 C 3.986088 7.607002 9.482418 4.744885 6.035309 21 C 4.704326 8.679769 10.820211 6.054670 7.004428 22 C 6.078639 9.902015 11.610921 6.935503 7.902876 23 C 6.760643 10.171867 11.196261 6.737300 7.950782 24 C 6.292523 9.279610 9.909608 5.591449 7.111793 25 C 4.975502 7.966974 8.981536 4.463017 6.105487 26 C 5.265190 2.373901 3.622769 2.358792 2.976353 27 C 6.429382 3.622440 2.346913 2.646269 3.596948 28 C 7.599734 4.074827 1.344865 4.030532 4.596282 29 C 7.843501 3.614763 2.351546 4.944183 5.069187 30 C 6.923754 2.342259 3.608190 4.795846 4.647345 31 C 5.599890 1.354631 4.065336 3.685037 3.638204 32 H 8.069205 6.889220 6.623325 4.774471 3.125356 33 H 6.765709 3.344402 4.896742 4.259886 2.133189 34 H 4.127237 4.781760 5.735782 0.974256 3.238423 35 H 2.848823 2.275476 6.230742 3.357448 4.114852 36 H 2.453915 7.229264 10.618203 6.047997 6.864921 37 H 4.432355 8.683836 11.343200 6.555985 7.250883 38 H 6.777355 10.756339 12.650023 7.952338 8.740583 39 H 7.114997 9.724793 9.754307 5.780470 7.443825 40 H 4.914956 7.361375 7.989620 3.627719 5.629812 41 H 6.571685 4.511215 2.587098 2.247703 3.718856 42 H 8.877674 4.500902 2.596492 5.987605 6.031082 43 H 7.363078 2.555090 4.506521 5.765266 5.380820 44 H 4.130956 2.333198 6.146288 3.360542 2.075379 45 H 3.541901 3.867860 6.737328 2.709482 2.045847 46 H 4.208346 4.652248 5.517060 2.615867 5.169965 47 H 3.467246 4.384675 6.609538 3.938389 5.954724 48 H 4.613187 3.474772 4.914452 3.348100 5.237627 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472933 6.431723 0.000000 9 N 9.128627 11.226935 7.624313 0.000000 10 C 1.320052 1.359439 5.759307 9.916967 0.000000 11 C 2.203407 1.321498 5.649773 11.283457 2.088229 12 C 2.438196 3.602020 3.345482 9.962212 3.474989 13 C 3.300608 4.375964 2.955658 9.967421 4.273123 14 C 4.630462 5.868196 2.474342 10.036654 5.726755 15 C 5.748304 6.878663 3.182344 10.375329 6.761140 16 C 4.756849 6.436700 1.302943 8.885054 6.015727 17 C 6.083491 8.071503 2.305140 7.760276 7.401578 18 C 5.280578 7.384500 1.379647 6.862064 6.587614 19 C 8.206375 10.360606 6.482068 1.159855 9.079822 20 C 5.645189 7.872669 2.463316 5.387470 6.875965 21 C 6.530182 8.781262 3.726327 4.831207 7.723037 22 C 7.237550 9.492986 4.871029 3.508697 8.324648 23 C 7.161581 9.376973 5.079542 2.595298 8.154267 24 C 6.362026 8.529039 4.247542 3.509283 7.352435 25 C 5.552785 7.737919 2.868479 4.832041 6.672893 26 C 3.993382 4.276025 4.420664 11.308387 4.590008 27 C 4.333486 4.331930 5.187550 11.482185 4.665410 28 C 5.395325 4.861661 6.538613 12.796703 5.476419 29 C 6.089162 5.319263 7.208925 13.881686 6.153945 30 C 5.852977 5.269927 6.681981 13.747458 6.096732 31 C 4.873564 4.766934 5.351293 12.526081 5.363477 32 H 2.099289 2.151360 6.393245 9.637042 1.080834 33 H 3.231565 2.148727 6.123912 12.219825 3.147816 34 H 3.266134 5.015216 1.926477 8.129325 4.388785 35 H 5.106410 6.101185 3.316520 10.930754 6.141716 36 H 6.955219 8.969339 3.347913 7.718622 8.262445 37 H 6.895608 9.100968 4.065790 5.634872 8.113681 38 H 8.056017 10.295251 5.827857 3.491288 9.113145 39 H 6.623115 8.677180 4.887663 3.492289 7.491420 40 H 5.164975 7.235335 2.525463 5.645564 6.255600 41 H 4.126212 4.411385 4.937799 10.681221 4.472501 42 H 7.025215 6.026049 8.283636 14.884188 6.961656 43 H 6.652022 5.947319 7.440758 14.657164 6.870207 44 H 3.262612 3.968886 4.036975 10.875131 4.124925 45 H 2.522285 4.196037 2.737346 9.113455 3.755940 46 H 5.645022 6.909830 3.002266 9.651693 6.642896 47 H 6.656199 7.875427 3.486586 10.576425 7.732210 48 H 6.074752 6.861083 4.184866 11.331625 6.938880 11 12 13 14 15 11 C 0.000000 12 C 2.522712 0.000000 13 C 3.345956 1.553555 0.000000 14 C 4.760580 2.549286 1.563838 0.000000 15 C 5.839114 3.921332 2.560261 1.535517 0.000000 16 C 5.442978 2.968030 2.521219 1.506480 2.487522 17 C 7.220692 4.774869 4.810242 3.917147 4.684002 18 C 6.668062 4.355198 4.256247 3.668901 4.359727 19 C 10.329482 8.891728 8.888936 8.909407 9.277257 20 C 7.371992 5.318633 5.261209 4.931410 5.495185 21 C 8.340563 6.338507 6.491882 6.137544 6.787174 22 C 9.211314 7.410071 7.553925 7.334018 7.902627 23 C 9.214728 7.603466 7.587659 7.528123 7.942668 24 C 8.347656 6.779748 6.569689 6.589214 6.879375 25 C 7.383565 5.594575 5.322144 5.229839 5.568271 26 C 3.218316 2.512407 1.526217 2.538096 3.003532 27 C 3.605563 3.567736 2.533144 3.629262 3.682347 28 C 4.237277 4.702510 3.806442 4.778970 4.685021 29 C 4.539708 5.064354 4.351014 5.133804 5.126197 30 C 4.232724 4.383402 3.849071 4.427623 4.658893 31 C 3.575769 3.107887 2.562998 3.125090 3.625090 32 H 3.131873 4.461631 5.200920 6.636296 7.615656 33 H 1.080477 2.854960 3.538757 4.813046 5.838140 34 H 4.374188 2.655151 1.924542 2.488239 3.076068 35 H 4.872960 2.750099 2.166482 1.092116 2.154510 36 H 8.144666 5.732874 5.869264 4.953821 5.683915 37 H 8.578745 6.487810 6.781100 6.303468 7.067111 38 H 10.038970 8.262370 8.510300 8.263405 8.883033 39 H 8.601212 7.243001 6.914412 7.064474 7.216468 40 H 6.851145 5.129118 4.619244 4.608396 4.789609 41 H 3.912403 3.807801 2.725389 3.871171 3.833185 42 H 5.363203 6.108931 5.433868 6.185460 6.094066 43 H 4.887643 5.066478 4.698354 5.102194 5.371925 44 H 2.733837 1.090371 2.190335 2.807998 4.226905 45 H 3.309070 1.090316 2.180519 2.761832 4.198599 46 H 6.023179 4.220461 2.781731 2.169496 1.092031 47 H 6.795347 4.715414 3.510909 2.171547 1.092350 48 H 5.800472 4.242395 2.824851 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734911 6.613677 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227616 0.000000 21 C 4.716936 3.034781 2.503547 3.719592 1.400245 22 C 5.972917 4.411634 3.775463 2.453552 2.420878 23 C 6.316450 5.202728 4.266778 1.435443 2.792173 24 C 5.538476 4.939344 3.764797 2.453808 2.421004 25 C 4.155861 3.756631 2.486850 3.720130 1.399856 26 C 3.866642 6.243145 5.748637 10.259093 6.749714 27 C 4.882232 7.240982 6.555127 10.498738 7.364311 28 C 6.137907 8.534837 7.909163 11.834616 8.745835 29 C 6.585735 8.991407 8.551432 12.880073 9.539431 30 C 5.874171 8.214081 7.955374 12.694317 9.080008 31 C 4.527766 6.848257 6.598240 11.451535 7.747393 32 H 6.811807 8.020820 7.118446 8.895160 7.198195 33 H 5.697806 7.609179 7.193375 11.234656 8.049589 34 H 2.453237 4.195553 3.175781 7.072197 3.772562 35 H 2.120048 4.267286 4.329109 9.790082 5.699085 36 H 3.489722 1.079778 2.208768 6.611391 2.940053 37 H 4.822887 2.753566 2.729216 4.584752 2.161129 38 H 6.859530 5.077147 4.648624 2.675347 3.403679 39 H 6.179923 5.875686 4.633382 2.675758 3.403976 40 H 3.778633 4.023011 2.686497 4.593628 2.150926 41 H 4.904160 7.143612 6.283706 9.740870 6.905833 42 H 7.650927 10.059217 9.629278 13.898742 10.611337 43 H 6.517753 8.773115 8.654866 13.586026 9.854572 44 H 3.356438 5.095804 4.951334 9.788027 6.059550 45 H 2.579357 3.930768 3.508937 8.029998 4.423297 46 H 2.771823 4.805873 4.202502 8.590693 5.102991 47 H 2.697432 4.501057 4.416732 9.468542 5.611720 48 H 3.440354 5.716486 5.412546 10.249836 6.538569 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789221 2.426689 1.399139 0.000000 25 C 2.414385 2.789152 2.407578 1.386122 0.000000 26 C 8.005993 9.042594 8.998305 7.905018 6.702813 27 C 8.679133 9.581442 9.338034 8.132250 7.057038 28 C 10.062332 10.964751 10.698570 9.472647 8.421842 29 C 10.818460 11.820564 11.681260 10.510806 9.378505 30 C 10.293847 11.396488 11.419770 10.343419 9.121504 31 C 8.937340 10.064410 10.147862 9.122137 7.867823 32 H 7.956381 8.389931 8.114151 7.365314 6.877110 33 H 9.046775 10.005063 10.067317 9.182509 8.135115 34 H 5.091935 5.978562 5.818503 4.709406 3.527051 35 H 6.793370 8.061465 8.385737 7.534704 6.162453 36 H 2.942626 4.261971 5.272393 5.281482 4.281288 37 H 1.084400 2.133407 3.385695 3.873385 3.401967 38 H 2.146859 1.083863 2.157563 3.408461 3.872989 39 H 3.873195 3.408571 2.157005 1.083982 2.147642 40 H 3.395675 3.872704 3.390760 2.142451 1.083569 41 H 8.239347 9.026728 8.651382 7.392853 6.419479 42 H 11.896465 12.887426 12.720121 11.530023 10.419647 43 H 11.021404 12.176216 12.282859 11.252851 9.998198 44 H 6.996877 8.149210 8.469559 7.717623 6.493467 45 H 5.341628 6.429098 6.724669 6.024279 4.851510 46 H 6.461724 7.448886 7.319287 6.159621 4.928130 47 H 6.817039 7.974620 8.117531 7.145052 5.828678 48 H 7.844180 8.946336 8.938210 7.824825 6.542730 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384950 0.000000 30 C 2.443014 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384308 32 H 5.560189 5.493294 6.270970 7.038447 7.091810 33 H 3.049555 3.542921 3.917732 3.899522 3.446041 34 H 3.196780 3.609130 4.993476 5.876978 5.634948 35 H 2.758420 4.040124 4.998661 5.055700 4.099471 36 H 7.296793 8.316172 9.604993 10.031193 9.209386 37 H 8.304630 9.118477 10.487290 11.129035 10.480094 38 H 10.013916 10.597576 11.981762 12.807443 12.337645 39 H 8.132103 8.174905 9.462260 10.593227 10.567460 40 H 5.898390 6.137822 7.480899 8.486466 8.320486 41 H 2.146027 1.081634 2.146002 3.402902 3.867498 42 H 3.908178 3.404865 2.147680 1.083161 2.162233 43 H 3.410118 3.868864 3.377282 2.162214 1.083387 44 H 2.752539 3.992740 4.928274 4.987517 4.058866 45 H 3.461353 4.469161 5.690076 6.121619 5.430930 46 H 3.332379 3.678415 4.770679 5.476135 5.248305 47 H 4.010200 4.743022 5.666767 5.989986 5.425560 48 H 2.668770 3.205896 3.956703 4.270962 3.875648 31 32 33 34 35 31 C 0.000000 32 H 6.400380 0.000000 33 H 2.984020 4.162693 0.000000 34 H 4.434793 5.024601 4.939224 0.000000 35 H 2.823829 7.125639 4.718242 3.491066 0.000000 36 H 7.845912 8.834852 8.538049 5.235774 5.212361 37 H 9.101432 8.414165 9.218500 5.622413 6.806246 38 H 10.990934 9.136386 10.836832 6.999283 8.928240 39 H 9.422639 7.413187 9.462608 4.996003 8.072211 40 H 7.124813 6.524219 7.562837 2.752487 5.623862 41 H 3.367017 5.155052 4.125730 3.169515 4.522619 42 H 3.386795 7.796955 4.661527 6.930388 6.062991 43 H 2.135597 7.884397 3.962107 6.556521 4.572166 44 H 2.821533 5.160967 2.696445 3.633611 2.562770 45 H 4.113799 4.605201 3.796816 2.539772 3.070222 46 H 4.258945 7.389613 6.179869 2.648073 3.061399 47 H 4.432716 8.586349 6.758268 3.889295 2.512534 48 H 3.076791 7.833462 5.640708 3.743072 2.474028 36 37 38 39 40 36 H 0.000000 37 H 2.336598 0.000000 38 H 4.726908 2.457405 0.000000 39 H 6.291847 4.957325 4.303441 0.000000 40 H 4.747469 4.298084 4.956549 2.472128 0.000000 41 H 8.219348 8.790198 10.065174 7.333017 5.455556 42 H 11.095119 12.212106 13.878810 11.571680 9.507906 43 H 9.719369 11.123950 13.085605 11.529289 9.238706 44 H 5.985908 7.000248 8.945413 8.242308 6.075899 45 H 4.836298 5.447288 7.241116 6.598843 4.561193 46 H 5.816734 6.899198 8.475831 6.380885 4.040786 47 H 5.393023 7.007441 8.908448 7.556080 5.157875 48 H 6.714300 8.125866 9.936838 8.085882 5.700311 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518512 0.000000 44 H 4.475545 5.984462 4.538670 0.000000 45 H 4.538525 7.176784 6.087464 1.771965 0.000000 46 H 3.518034 6.436017 6.082738 4.762078 4.411236 47 H 4.911898 6.909446 6.005989 4.907006 4.852950 48 H 3.563909 5.172201 4.573842 4.424162 4.756208 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319158 0.0729742 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4791782835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4367221668 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000134 -0.000034 0.000012 Rot= 1.000000 0.000001 0.000003 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3662 3592. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3287 3002. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 6 cycles NFock= 6 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000394 0.000001799 0.000001681 2 9 0.000000585 0.000001956 0.000001229 3 9 -0.000001651 -0.000000482 -0.000000637 4 8 -0.000001205 -0.000000459 0.000000676 5 7 0.000001575 -0.000001172 -0.000000456 6 7 0.000001271 -0.000000325 -0.000000719 7 7 0.000002466 -0.000000741 -0.000000296 8 7 -0.000000054 0.000000295 -0.000000003 9 7 0.000000148 -0.000003033 -0.000001781 10 6 0.000002830 -0.000002410 -0.000000488 11 6 0.000001897 -0.000000496 0.000000767 12 6 0.000000443 0.000000125 0.000000533 13 6 0.000000731 0.000001262 0.000000024 14 6 -0.000001409 0.000000117 0.000000876 15 6 -0.000000988 0.000001658 0.000000844 16 6 -0.000000123 0.000001433 0.000000401 17 6 -0.000000261 0.000001359 0.000000698 18 6 -0.000000090 0.000000687 -0.000000320 19 6 -0.000000400 -0.000002830 -0.000001821 20 6 -0.000000082 -0.000000143 0.000000052 21 6 0.000000439 -0.000000526 -0.000000177 22 6 0.000000341 -0.000000899 -0.000000356 23 6 -0.000000058 -0.000001526 -0.000001281 24 6 -0.000000449 -0.000001928 -0.000001382 25 6 -0.000000260 -0.000000854 -0.000000666 26 6 -0.000000766 0.000000844 0.000000457 27 6 -0.000000781 0.000000199 -0.000000573 28 6 -0.000000821 -0.000000117 -0.000000189 29 6 -0.000001176 0.000000965 0.000000641 30 6 -0.000000107 0.000001418 0.000000378 31 6 -0.000000156 0.000000700 0.000000757 32 1 0.000002369 -0.000002311 -0.000001078 33 1 0.000001644 -0.000000387 0.000000288 34 1 -0.000000090 -0.000000380 -0.000000510 35 1 -0.000000166 0.000001429 0.000001015 36 1 0.000000376 0.000001432 0.000001003 37 1 0.000001024 0.000000074 0.000000389 38 1 0.000000788 -0.000001126 -0.000000579 39 1 -0.000001089 -0.000002213 -0.000001655 40 1 -0.000001070 -0.000001026 -0.000000809 41 1 -0.000001095 -0.000000632 -0.000000751 42 1 -0.000000995 0.000000806 0.000000229 43 1 0.000000007 0.000001891 0.000001157 44 1 0.000000962 0.000000706 0.000001064 45 1 0.000001465 0.000000520 0.000000255 46 1 -0.000002353 0.000000782 -0.000000116 47 1 -0.000002136 0.000001867 0.000000740 48 1 -0.000001926 0.000001693 0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003033 RMS 0.000001124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000927 RMS 0.000000206 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 DE= -1.43D-08 DEPred=-1.44D-08 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.04D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00199 0.00290 0.00410 0.00509 0.00730 Eigenvalues --- 0.00832 0.00896 0.01006 0.01280 0.01505 Eigenvalues --- 0.01628 0.01817 0.01863 0.01937 0.01995 Eigenvalues --- 0.02070 0.02107 0.02131 0.02157 0.02193 Eigenvalues --- 0.02205 0.02231 0.02277 0.02314 0.02357 Eigenvalues --- 0.02386 0.02518 0.02672 0.02695 0.02894 Eigenvalues --- 0.02961 0.03572 0.03792 0.04390 0.04811 Eigenvalues --- 0.04973 0.05192 0.05267 0.05405 0.05507 Eigenvalues --- 0.05893 0.06018 0.06531 0.06576 0.07721 Eigenvalues --- 0.07941 0.08628 0.08730 0.09347 0.12011 Eigenvalues --- 0.12624 0.13336 0.14137 0.14298 0.14664 Eigenvalues --- 0.15156 0.15340 0.15406 0.15497 0.15779 Eigenvalues --- 0.15920 0.15951 0.16013 0.17127 0.17555 Eigenvalues --- 0.18265 0.18656 0.20126 0.20176 0.20895 Eigenvalues --- 0.21301 0.21629 0.21692 0.22178 0.22516 Eigenvalues --- 0.22626 0.22929 0.23138 0.23827 0.24150 Eigenvalues --- 0.24774 0.25347 0.26288 0.26934 0.27878 Eigenvalues --- 0.28795 0.29371 0.30022 0.30629 0.31005 Eigenvalues --- 0.31890 0.32469 0.33534 0.33975 0.34409 Eigenvalues --- 0.34489 0.34608 0.34854 0.35218 0.35354 Eigenvalues --- 0.35419 0.35488 0.35495 0.35568 0.35648 Eigenvalues --- 0.35919 0.35931 0.36094 0.36237 0.36856 Eigenvalues --- 0.37898 0.38719 0.39231 0.40697 0.41259 Eigenvalues --- 0.41697 0.42458 0.43157 0.43939 0.44902 Eigenvalues --- 0.45731 0.46169 0.46821 0.46990 0.47744 Eigenvalues --- 0.48994 0.49162 0.49272 0.50445 0.50881 Eigenvalues --- 0.51920 0.53435 0.53594 0.55542 0.59388 Eigenvalues --- 0.61879 0.66457 1.26661 En-DIIS/RFO-DIIS IScMMF= 0 using points: 155 154 153 152 151 RFO step: Lambda=-2.40665108D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.37790 0.00865 0.06783 0.06329 0.48234 Iteration 1 RMS(Cart)= 0.00001684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.100330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927613 6.677155 2 9 0 -2.007179 10.812299 2.835675 3 9 0 2.411843 9.469672 -0.000265 4 8 0 1.072975 8.393449 4.471023 5 7 0 1.117298 11.169548 5.084528 6 7 0 2.151588 10.906386 5.915101 7 7 0 2.700001 12.550431 4.462622 8 7 0 -0.511367 7.358187 6.486191 9 7 0 3.789801 4.282056 11.978688 10 6 0 3.071521 11.758998 5.503624 11 6 0 1.464437 12.145007 4.227310 12 6 0 -0.104903 10.396109 5.145253 13 6 0 -0.064513 9.169014 4.193340 14 6 0 -1.365198 8.319391 4.372092 15 6 0 -1.373711 7.104182 3.433472 16 6 0 -1.499360 7.859259 5.800292 17 6 0 -2.209262 7.235632 8.040478 18 6 0 -0.890934 7.007115 7.765294 19 6 0 2.997880 4.744399 11.268502 20 6 0 0.109707 6.429039 8.681385 21 6 0 -0.108386 6.398526 10.064205 22 6 0 0.832837 5.843717 10.916365 23 6 0 2.017546 5.316305 10.389659 24 6 0 2.251328 5.349060 9.010579 25 6 0 1.300646 5.902695 8.167356 26 6 0 0.062353 9.652422 2.751272 27 6 0 1.187870 9.325566 1.997014 28 6 0 1.313098 9.799837 0.701456 29 6 0 0.352729 10.600413 0.105758 30 6 0 -0.775803 10.932659 0.846855 31 6 0 -0.899418 10.457771 2.141270 32 1 0 4.042498 11.816275 5.974927 33 1 0 0.795198 12.524360 3.468599 34 1 0 0.904878 7.946715 5.320344 35 1 0 -2.219825 8.956953 4.135780 36 1 0 -2.757775 7.022000 8.945694 37 1 0 -1.011577 6.825642 10.485799 38 1 0 0.658249 5.825565 11.985919 39 1 0 3.170073 4.940598 8.605508 40 1 0 1.475483 5.924378 7.098206 41 1 0 1.961227 8.705586 2.430000 42 1 0 0.485206 10.953990 -0.909462 43 1 0 -1.559168 11.555920 0.432593 44 1 0 -0.946174 11.045193 4.900589 45 1 0 -0.210397 10.061383 6.177541 46 1 0 -0.494484 6.482339 3.614585 47 1 0 -2.270273 6.502758 3.599890 48 1 0 -1.365017 7.426593 2.389899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904084 0.000000 3 F 8.727957 5.419683 0.000000 4 O 4.649240 4.244119 4.789910 0.000000 5 N 5.471783 3.866177 5.515482 2.843427 0.000000 6 N 5.993302 5.175622 6.092901 3.092510 1.352354 7 N 7.660536 5.274998 5.430606 4.464054 2.190559 8 N 2.553187 5.243530 7.421431 2.764563 4.375350 9 N 9.348877 12.642932 13.126517 8.980520 10.104913 10 C 7.268700 5.814412 5.997415 4.048132 2.083765 11 C 6.607274 3.970501 5.091895 3.779791 1.344190 12 C 4.096434 3.020931 5.802470 2.419221 1.447643 13 C 4.035581 2.884024 4.879453 1.404452 2.488580 14 C 2.848903 2.997884 5.891239 2.441303 3.846265 15 C 3.717703 3.809038 5.631742 2.953810 5.045623 16 C 1.733277 4.215125 7.178956 2.944355 4.279864 17 C 1.718019 6.318493 9.539345 4.985442 5.939641 18 C 2.539618 6.326655 8.790702 4.078123 5.342785 19 C 8.191635 11.531808 12.233428 7.951513 9.113763 20 C 3.986087 7.607003 9.482422 4.744886 6.035317 21 C 4.704326 8.679772 10.820215 6.054669 7.004437 22 C 6.078639 9.902022 11.610927 6.935505 7.902893 23 C 6.760642 10.171875 11.196270 6.737306 7.950807 24 C 6.292522 9.279618 9.909618 5.591457 7.111820 25 C 4.975501 7.966978 8.981544 4.463023 6.105505 26 C 5.265182 2.373900 3.622770 2.358794 2.976350 27 C 6.429379 3.622440 2.346913 2.646274 3.596942 28 C 7.599730 4.074827 1.344865 4.030536 4.596277 29 C 7.843495 3.614762 2.351546 4.944187 5.069184 30 C 6.923746 2.342259 3.608190 4.795848 4.647346 31 C 5.599880 1.354631 4.065336 3.685038 3.638205 32 H 8.069186 6.889228 6.623330 4.774466 3.125357 33 H 6.765698 3.344408 4.896701 4.259863 2.133188 34 H 4.127232 4.781760 5.735785 0.974256 3.238423 35 H 2.848822 2.275478 6.230739 3.357448 4.114862 36 H 2.453914 7.229252 10.618203 6.047991 6.864907 37 H 4.432357 8.683838 11.343202 6.555982 7.250887 38 H 6.777355 10.756346 12.650029 7.952339 8.740600 39 H 7.114995 9.724802 9.754320 5.780482 7.443857 40 H 4.914953 7.361377 7.989629 3.627729 5.629832 41 H 6.571683 4.511215 2.587097 2.247708 3.718849 42 H 8.877668 4.500901 2.596492 5.987609 6.031079 43 H 7.363068 2.555090 4.506521 5.765268 5.380822 44 H 4.130934 2.333204 6.146293 3.360541 2.075384 45 H 3.541887 3.867864 6.737326 2.709475 2.045845 46 H 4.208358 4.652257 5.517068 2.615866 5.169961 47 H 3.467271 4.384676 6.609532 3.938387 5.954722 48 H 4.613200 3.474780 4.914441 3.348088 5.237617 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472940 6.431726 0.000000 9 N 9.128668 11.226973 7.624313 0.000000 10 C 1.320052 1.359440 5.759311 9.917008 0.000000 11 C 2.203405 1.321499 5.649777 11.283491 2.088229 12 C 2.438196 3.602023 3.345489 9.962238 3.474991 13 C 3.300610 4.375960 2.955662 9.967433 4.273122 14 C 4.630466 5.868197 2.474340 10.036652 5.726757 15 C 5.748302 6.878655 3.182334 10.375305 6.761134 16 C 4.756846 6.436698 1.302944 8.885054 6.015724 17 C 6.083476 8.071492 2.305141 7.760275 7.401563 18 C 5.280575 7.384497 1.379647 6.862064 6.587609 19 C 8.206412 10.360640 6.482068 1.159855 9.079859 20 C 5.645197 7.872675 2.463316 5.387470 6.875970 21 C 6.530188 8.781269 3.726329 4.831207 7.723042 22 C 7.237566 9.493002 4.871031 3.508697 8.324663 23 C 7.161610 9.376998 5.079542 2.595298 8.154294 24 C 6.362060 8.529065 4.247542 3.509283 7.352466 25 C 5.552808 7.737935 2.868477 4.832040 6.672912 26 C 3.993387 4.276021 4.420666 11.308399 4.590010 27 C 4.333492 4.331918 5.187553 11.482197 4.665409 28 C 5.395332 4.861650 6.538615 12.796715 5.476421 29 C 6.089169 5.319259 7.208926 13.881699 6.153950 30 C 5.852985 5.269931 6.681983 13.747471 6.096740 31 C 4.873571 4.766940 5.351294 12.526093 5.363485 32 H 2.099289 2.151360 6.393248 9.637087 1.080834 33 H 3.231564 2.148729 6.123914 12.219854 3.147817 34 H 3.266141 5.015212 1.926477 8.129332 4.388785 35 H 5.106420 6.101196 3.316521 10.930758 6.141726 36 H 6.955199 8.969325 3.347913 7.718620 8.262426 37 H 6.895605 9.100970 4.065793 5.634872 8.113677 38 H 8.056031 10.295269 5.827859 3.491289 9.113159 39 H 6.623159 8.677213 4.887662 3.492289 7.491461 40 H 5.165003 7.235352 2.525459 5.645564 6.255623 41 H 4.126219 4.411368 4.937802 10.681233 4.472498 42 H 7.025223 6.026046 8.283637 14.884201 6.961662 43 H 6.652029 5.947327 7.440759 14.657178 6.870216 44 H 3.262612 3.968897 4.036980 10.875154 4.124930 45 H 2.522276 4.196035 2.737356 9.113479 3.755934 46 H 5.645021 6.909821 3.002251 9.651661 6.642890 47 H 6.656200 7.875422 3.486580 10.576401 7.732207 48 H 6.074745 6.861069 4.184854 11.331599 6.938868 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345949 1.553555 0.000000 14 C 4.760581 2.549291 1.563839 0.000000 15 C 5.839107 3.921333 2.560259 1.535516 0.000000 16 C 5.442976 2.968029 2.521217 1.506478 2.487522 17 C 7.220683 4.774858 4.810237 3.917146 4.684007 18 C 6.668060 4.355197 4.256246 3.668898 4.359722 19 C 10.329512 8.891753 8.888947 8.909405 9.277235 20 C 7.371998 5.318640 5.261212 4.931408 5.495174 21 C 8.340572 6.338515 6.491885 6.137544 6.787165 22 C 9.211331 7.410085 7.553932 7.334018 7.902614 23 C 9.214752 7.603486 7.587668 7.528121 7.942649 24 C 8.347679 6.779769 6.569700 6.589210 6.879352 25 C 7.383579 5.594590 5.322152 5.229835 5.568251 26 C 3.218307 2.512407 1.526217 2.538096 3.003532 27 C 3.605545 3.567735 2.533145 3.629262 3.682345 28 C 4.237260 4.702510 3.806443 4.778970 4.685020 29 C 4.539698 5.064354 4.351014 5.133804 5.126198 30 C 4.232722 4.383403 3.849071 4.427624 4.658897 31 C 3.575771 3.107889 2.562997 3.125090 3.625093 32 H 3.131873 4.461632 5.200921 6.636298 7.615650 33 H 1.080478 2.854961 3.538743 4.813043 5.838127 34 H 4.374183 2.655154 1.924544 2.488235 3.076055 35 H 4.872971 2.750110 2.166484 1.092115 2.154508 36 H 8.144655 5.732861 5.869258 4.953819 5.683922 37 H 8.578750 6.487813 6.781102 6.303471 7.067109 38 H 10.038989 8.262384 8.510306 8.263406 8.883022 39 H 8.601239 7.243026 6.914424 7.064470 7.216441 40 H 6.851159 5.129134 4.619252 4.608390 4.789585 41 H 3.912382 3.807802 2.725391 3.871172 3.833179 42 H 5.363193 6.108931 5.433868 6.185460 6.094068 43 H 4.887646 5.066479 4.698354 5.102195 5.371931 44 H 2.733850 1.090371 2.190337 2.808004 4.226912 45 H 3.309071 1.090316 2.180518 2.761839 4.198601 46 H 6.023172 4.220463 2.781736 2.169497 1.092031 47 H 6.795342 4.715417 3.510909 2.171545 1.092350 48 H 5.800458 4.242392 2.824844 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734911 6.613676 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716938 3.034781 2.503548 3.719591 1.400245 22 C 5.972918 4.411634 3.775464 2.453551 2.420878 23 C 6.316450 5.202728 4.266777 1.435443 2.792172 24 C 5.538475 4.939344 3.764797 2.453807 2.421005 25 C 4.155860 3.756631 2.486850 3.720129 1.399857 26 C 3.866640 6.243141 5.748636 10.259104 6.749717 27 C 4.882232 7.240980 6.555128 10.498749 7.364314 28 C 6.137906 8.534835 7.909163 11.834627 8.745839 29 C 6.585733 8.991403 8.551431 12.880085 9.539434 30 C 5.874169 8.214075 7.955372 12.694329 9.080010 31 C 4.527763 6.848250 6.598238 11.451546 7.747394 32 H 6.811803 8.020803 7.118440 8.895200 7.198199 33 H 5.697803 7.609172 7.193373 11.234682 8.049594 34 H 2.453235 4.195549 3.175778 7.072204 3.772563 35 H 2.120048 4.267285 4.329110 9.790086 5.699087 36 H 3.489722 1.079778 2.208768 6.611389 2.940053 37 H 4.822890 2.753568 2.729219 4.584751 2.161129 38 H 6.859531 5.077146 4.648624 2.675348 3.403678 39 H 6.179921 5.875686 4.633382 2.675759 3.403976 40 H 3.778629 4.023010 2.686495 4.593627 2.150926 41 H 4.904161 7.143612 6.283708 9.740881 6.905838 42 H 7.650926 10.059213 9.629277 13.898754 10.611339 43 H 6.517750 8.773107 8.654863 13.586038 9.854573 44 H 3.356435 5.095787 4.951329 9.788048 6.059553 45 H 2.579359 3.930759 3.508938 8.030021 4.423305 46 H 2.771823 4.805875 4.202493 8.590663 5.102974 47 H 2.697438 4.501071 4.416734 9.468520 5.611713 48 H 3.440353 5.716490 5.412540 10.249811 6.538557 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.005996 9.042600 8.998314 7.905027 6.702819 27 C 8.679137 9.581448 9.338043 8.132260 7.057046 28 C 10.062336 10.964757 10.698579 9.472656 8.421849 29 C 10.818463 11.820570 11.681269 10.510815 9.378511 30 C 10.293850 11.396494 11.419779 10.343428 9.121509 31 C 8.937343 10.064417 10.147871 9.122145 7.867828 32 H 7.956383 8.389945 8.114179 7.365347 6.877130 33 H 9.046785 10.005080 10.067337 9.182526 8.135124 34 H 5.091935 5.978565 5.818509 4.709413 3.527057 35 H 6.793375 8.061471 8.385740 7.534704 6.162452 36 H 2.942625 4.261969 5.272392 5.281482 4.281288 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147641 40 H 3.395675 3.872704 3.390759 2.142451 1.083569 41 H 8.239351 9.026735 8.651391 7.392864 6.419487 42 H 11.896469 12.887432 12.720130 11.530032 10.419652 43 H 11.021407 12.176223 12.282868 11.252859 9.998202 44 H 6.996880 8.149220 8.469575 7.717640 6.493478 45 H 5.341637 6.429113 6.724689 6.024299 4.851526 46 H 6.461709 7.448866 7.319259 6.159591 4.928104 47 H 6.817036 7.974611 8.117513 7.145030 5.828661 48 H 7.844170 8.946322 8.938188 7.824800 6.542709 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720508 2.394061 1.384308 32 H 5.560194 5.493298 6.270976 7.038456 7.091821 33 H 3.049532 3.542885 3.917694 3.899493 3.446027 34 H 3.196782 3.609133 4.993479 5.876980 5.634950 35 H 2.758419 4.040122 4.998658 5.055697 4.099469 36 H 7.296787 8.316170 9.604990 10.031188 9.209379 37 H 8.304632 9.118479 10.487293 11.129037 10.480096 38 H 10.013922 10.597582 11.981768 12.807449 12.337653 39 H 8.132114 8.174917 9.462272 10.593238 10.567471 40 H 5.898396 6.137831 7.480906 8.486472 8.320491 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752544 3.992745 4.928280 4.987522 4.058873 45 H 3.461352 4.469160 5.690075 6.121619 5.430932 46 H 3.332387 3.678423 4.770688 5.476146 5.248316 47 H 4.010197 4.743018 5.666762 5.989982 5.425557 48 H 2.668763 3.205884 3.956694 4.270959 3.875650 31 32 33 34 35 31 C 0.000000 32 H 6.400390 0.000000 33 H 2.984010 4.162694 0.000000 34 H 4.434794 5.024602 4.939213 0.000000 35 H 2.823827 7.125649 4.718250 3.491066 0.000000 36 H 7.845903 8.834830 8.538041 5.235769 5.212360 37 H 9.101434 8.414157 9.218509 5.622413 6.806254 38 H 10.990941 9.136398 10.836851 6.999285 8.928246 39 H 9.422649 7.413232 9.462627 4.996013 8.072210 40 H 7.124817 6.524244 7.562843 2.752495 5.623858 41 H 3.367017 5.155053 4.125693 3.169518 4.522617 42 H 3.386795 7.796965 4.661499 6.930390 6.062987 43 H 2.135598 7.884409 3.962101 6.556523 4.572165 44 H 2.821541 5.160971 2.696462 3.633614 2.562785 45 H 4.113801 4.605193 3.796820 2.539773 3.070237 46 H 4.258953 7.389606 6.179855 2.648061 3.061398 47 H 4.432713 8.586345 6.758257 3.889287 2.512528 48 H 3.076790 7.833451 5.640687 3.743055 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336597 0.000000 38 H 4.726906 2.457403 0.000000 39 H 6.291847 4.957326 4.303442 0.000000 40 H 4.747468 4.298084 4.956549 2.472128 0.000000 41 H 8.219349 8.790201 10.065181 7.333031 5.455567 42 H 11.095114 12.212108 13.878816 11.571691 9.507912 43 H 9.719360 11.123953 13.085612 11.529299 9.238710 44 H 5.985888 7.000247 8.945423 8.242330 6.075911 45 H 4.836285 5.447292 7.241129 6.598867 4.561209 46 H 5.816737 6.899189 8.475811 6.380850 4.040756 47 H 5.393040 7.007446 8.908440 7.556051 5.157851 48 H 6.714307 8.125863 9.936825 8.085852 5.700285 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475550 5.984468 4.538676 0.000000 45 H 4.538524 7.176784 6.087467 1.771964 0.000000 46 H 3.518037 6.436028 6.082750 4.762086 4.411236 47 H 4.911892 6.909442 6.005988 4.907012 4.852957 48 H 3.563893 5.172199 4.573848 4.424168 4.756207 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319164 0.0729740 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4792618276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4368056805 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000028 0.000009 -0.000008 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1836. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3634 726. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1836. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3634 726. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000223 0.000001866 0.000001218 2 9 0.000000431 0.000001901 0.000001276 3 9 -0.000001736 -0.000000485 -0.000000599 4 8 -0.000000670 -0.000000457 -0.000000164 5 7 0.000001664 -0.000000310 -0.000000006 6 7 0.000001632 -0.000001162 -0.000000612 7 7 0.000001887 -0.000001335 -0.000000189 8 7 -0.000000345 0.000000492 0.000000341 9 7 -0.000000180 -0.000002977 -0.000001997 10 6 0.000002308 -0.000001915 -0.000000585 11 6 0.000001768 -0.000000500 0.000000086 12 6 0.000000910 0.000000355 0.000000518 13 6 0.000000193 0.000000405 0.000000179 14 6 -0.000000558 0.000001116 0.000000803 15 6 -0.000001613 0.000001395 0.000000432 16 6 -0.000000391 0.000001214 0.000000549 17 6 0.000000140 0.000001198 0.000000853 18 6 0.000000033 0.000000410 0.000000174 19 6 -0.000000046 -0.000002654 -0.000001655 20 6 -0.000000054 -0.000000351 -0.000000193 21 6 0.000000513 -0.000000415 -0.000000162 22 6 0.000000506 -0.000001063 -0.000000688 23 6 -0.000000038 -0.000001746 -0.000001039 24 6 -0.000000670 -0.000001668 -0.000001143 25 6 -0.000000603 -0.000000967 -0.000000716 26 6 -0.000000320 0.000000501 0.000000200 27 6 -0.000000874 -0.000000051 -0.000000304 28 6 -0.000000936 -0.000000003 -0.000000203 29 6 -0.000000728 0.000000744 0.000000260 30 6 -0.000000307 0.000001365 0.000000761 31 6 -0.000000188 0.000001242 0.000000789 32 1 0.000002311 -0.000002371 -0.000000995 33 1 0.000001734 -0.000000030 0.000000466 34 1 -0.000000306 -0.000000250 -0.000000374 35 1 -0.000000302 0.000001807 0.000001091 36 1 0.000000429 0.000001426 0.000000991 37 1 0.000000895 0.000000117 0.000000324 38 1 0.000000865 -0.000001136 -0.000000500 39 1 -0.000000981 -0.000002234 -0.000001660 40 1 -0.000000969 -0.000000939 -0.000000833 41 1 -0.000001129 -0.000000565 -0.000000638 42 1 -0.000000996 0.000000828 0.000000305 43 1 -0.000000092 0.000001948 0.000001159 44 1 0.000001376 0.000000853 0.000000815 45 1 0.000001247 0.000000272 0.000000467 46 1 -0.000002067 0.000000785 0.000000009 47 1 -0.000002051 0.000001864 0.000000727 48 1 -0.000001914 0.000001482 0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002977 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000244 RMS 0.000000068 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 DE= 1.11D-10 DEPred=-4.10D-11 R=-2.71D+00 Trust test=-2.71D+00 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00000 0.00002 0.00052 0.00123 0.00210 Eigenvalues --- 0.00294 0.00361 0.00685 0.00856 0.01002 Eigenvalues --- 0.01112 0.01324 0.01554 0.01611 0.01711 Eigenvalues --- 0.01764 0.01889 0.01986 0.01999 0.02056 Eigenvalues --- 0.02126 0.02157 0.02184 0.02210 0.02243 Eigenvalues --- 0.02307 0.02348 0.02419 0.02505 0.02602 Eigenvalues --- 0.02741 0.02858 0.03261 0.03752 0.04080 Eigenvalues --- 0.04389 0.04663 0.04735 0.04998 0.05389 Eigenvalues --- 0.05432 0.05847 0.06153 0.06401 0.06663 Eigenvalues --- 0.06974 0.07531 0.08475 0.08802 0.11084 Eigenvalues --- 0.11292 0.11805 0.12843 0.13559 0.13824 Eigenvalues --- 0.14260 0.14763 0.15059 0.15179 0.15545 Eigenvalues --- 0.15595 0.15881 0.15962 0.16186 0.16514 Eigenvalues --- 0.17286 0.17465 0.17518 0.19136 0.19647 Eigenvalues --- 0.19862 0.20997 0.21361 0.21626 0.21920 Eigenvalues --- 0.22233 0.22641 0.22771 0.23387 0.23678 Eigenvalues --- 0.24110 0.24327 0.24865 0.25761 0.26143 Eigenvalues --- 0.27397 0.28053 0.28621 0.29752 0.30305 Eigenvalues --- 0.30602 0.31761 0.32611 0.33249 0.34010 Eigenvalues --- 0.34109 0.34401 0.34522 0.34847 0.34936 Eigenvalues --- 0.35169 0.35303 0.35463 0.35532 0.35594 Eigenvalues --- 0.35644 0.35778 0.35914 0.36113 0.36402 Eigenvalues --- 0.36594 0.37947 0.37986 0.39234 0.40075 Eigenvalues --- 0.40680 0.41017 0.43019 0.43618 0.44277 Eigenvalues --- 0.44680 0.45486 0.45977 0.46327 0.47233 Eigenvalues --- 0.47846 0.48853 0.49080 0.49400 0.50152 Eigenvalues --- 0.51372 0.53268 0.53801 0.54712 0.59605 Eigenvalues --- 0.61608 0.65434 1.25133 Eigenvalue 1 is 4.56D-10 Eigenvector: D65 D63 D67 D75 D73 1 0.26058 0.25019 0.23222 0.22823 0.20986 D27 D76 D59 D57 D58 1 0.18947 0.18731 -0.18534 -0.18410 -0.18399 Eigenvalue 2 is 2.12D-05 Eigenvector: D64 D73 D68 D63 D7 1 0.21586 0.20917 0.18434 0.18379 -0.17145 D19 D74 D42 D58 D66 1 -0.16855 0.16693 0.16571 0.16352 0.16227 En-DIIS/RFO-DIIS IScMMF= 0 using points: 156 155 154 153 152 RFO step: Lambda=-6.27608479D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.19431 0.48728 -0.01346 -0.38168 -0.28645 Iteration 1 RMS(Cart)= 0.00057733 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 -0.00002 -0.00002 3.27540 R2 3.24659 0.00000 0.00000 0.00002 0.00002 3.24661 R3 2.55988 0.00000 0.00000 0.00001 0.00001 2.55989 R4 2.54143 0.00000 0.00000 -0.00004 -0.00004 2.54139 R5 2.65403 0.00000 0.00000 -0.00004 -0.00004 2.65399 R6 1.84108 0.00000 0.00000 -0.00004 -0.00004 1.84104 R7 2.55558 0.00000 0.00000 -0.00004 -0.00004 2.55554 R8 2.54015 0.00000 0.00000 0.00002 0.00002 2.54017 R9 2.73565 0.00000 0.00000 0.00006 0.00006 2.73571 R10 2.49454 0.00000 0.00000 -0.00001 -0.00001 2.49452 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56895 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 -0.00001 -0.00001 2.46219 R14 2.60716 0.00000 0.00000 -0.00001 -0.00001 2.60714 R15 2.19181 0.00000 0.00000 -0.00002 -0.00002 2.19179 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 -0.00001 -0.00001 2.04180 R18 2.93579 0.00000 0.00000 0.00004 0.00004 2.93583 R19 2.06050 0.00000 0.00000 -0.00003 -0.00003 2.06047 R20 2.06040 0.00000 0.00000 -0.00001 -0.00001 2.06039 R21 2.95523 0.00000 0.00000 0.00007 0.00007 2.95530 R22 2.88413 0.00000 0.00000 0.00003 0.00003 2.88416 R23 2.90171 0.00000 0.00000 0.00007 0.00007 2.90178 R24 2.84683 0.00000 0.00000 -0.00003 -0.00003 2.84680 R25 2.06380 0.00000 0.00000 -0.00001 -0.00001 2.06379 R26 2.06364 0.00000 0.00000 -0.00001 -0.00001 2.06363 R27 2.06424 0.00000 0.00000 0.00001 0.00001 2.06425 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00003 0.00002 2.58138 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00005 0.00005 2.78679 R32 2.71259 0.00000 0.00000 0.00006 0.00006 2.71266 R33 2.64608 0.00000 0.00000 0.00001 0.00001 2.64609 R34 2.64535 0.00000 0.00000 0.00003 0.00003 2.64538 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00002 0.00002 2.64505 R38 2.04820 0.00000 0.00000 0.00001 0.00001 2.04821 R39 2.64399 0.00000 0.00000 0.00003 0.00003 2.64402 R40 2.61939 0.00000 0.00000 -0.00002 -0.00002 2.61937 R41 2.04843 0.00000 0.00000 0.00002 0.00002 2.04845 R42 2.04765 0.00000 0.00000 -0.00001 -0.00001 2.04764 R43 2.63380 0.00000 0.00000 -0.00002 -0.00002 2.63377 R44 2.63594 0.00000 0.00000 0.00001 0.00001 2.63595 R45 2.61786 0.00000 0.00000 -0.00002 -0.00002 2.61784 R46 2.04399 0.00000 0.00000 -0.00002 -0.00002 2.04398 R47 2.61718 0.00000 0.00000 0.00002 0.00002 2.61720 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00001 0.00001 2.61598 R51 2.04730 0.00000 0.00000 0.00001 0.00001 2.04732 A1 1.56332 0.00000 0.00000 0.00002 0.00002 1.56334 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 -0.00002 -0.00002 2.11292 A5 2.25557 0.00000 0.00000 0.00002 0.00002 2.25560 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 -0.00002 -0.00002 1.78569 A8 1.95768 0.00000 0.00000 0.00005 0.00005 1.95772 A9 2.00895 0.00000 0.00000 0.00003 0.00003 2.00897 A10 2.12276 0.00000 0.00000 0.00001 0.00001 2.12277 A11 2.15145 0.00000 0.00000 -0.00004 -0.00003 2.15142 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 -0.00003 -0.00003 2.14434 A14 2.20985 0.00000 0.00000 0.00003 0.00003 2.20988 A15 1.95449 0.00000 0.00000 -0.00006 -0.00006 1.95443 A16 1.90068 0.00000 0.00000 0.00003 0.00003 1.90071 A17 1.86025 0.00000 0.00000 -0.00001 -0.00001 1.86024 A18 1.93132 0.00000 0.00000 0.00003 0.00003 1.93135 A19 1.91787 0.00000 0.00000 0.00003 0.00003 1.91791 A20 1.89710 0.00000 0.00000 -0.00002 -0.00002 1.89708 A21 1.91355 0.00000 0.00000 0.00002 0.00002 1.91358 A22 1.92945 0.00000 0.00000 -0.00005 -0.00005 1.92940 A23 1.86962 0.00000 0.00000 -0.00002 -0.00003 1.86959 A24 1.91502 0.00000 0.00000 0.00007 0.00007 1.91509 A25 1.90809 0.00000 0.00000 0.00006 0.00006 1.90815 A26 1.92753 0.00000 0.00000 -0.00008 -0.00007 1.92746 A27 1.94411 0.00000 0.00000 -0.00002 -0.00002 1.94409 A28 1.92663 0.00000 0.00000 0.00006 0.00006 1.92670 A29 1.88490 0.00000 0.00000 0.00002 0.00002 1.88492 A30 1.91484 0.00000 0.00000 0.00002 0.00002 1.91486 A31 1.90223 0.00000 0.00000 -0.00002 -0.00002 1.90221 A32 1.88994 0.00000 0.00000 -0.00007 -0.00007 1.88987 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92284 A34 1.92533 0.00000 0.00000 0.00005 0.00005 1.92538 A35 1.92877 0.00000 0.00000 0.00004 0.00004 1.92881 A36 1.89867 0.00000 0.00000 -0.00004 -0.00004 1.89864 A37 1.89666 0.00000 0.00000 -0.00002 -0.00002 1.89664 A38 1.89084 0.00000 0.00000 -0.00004 -0.00004 1.89079 A39 1.98477 0.00000 0.00000 -0.00003 -0.00003 1.98474 A40 2.14636 0.00000 0.00000 0.00000 -0.00001 2.14635 A41 2.15196 0.00000 0.00000 0.00003 0.00003 2.15200 A42 1.92595 0.00000 0.00000 -0.00002 -0.00002 1.92594 A43 2.10975 0.00000 0.00000 0.00003 0.00003 2.10977 A44 2.24727 0.00000 0.00000 -0.00001 -0.00001 2.24726 A45 1.99295 0.00000 0.00000 -0.00002 -0.00002 1.99293 A46 2.08175 0.00000 0.00000 0.00005 0.00006 2.08181 A47 2.20844 0.00000 0.00000 -0.00004 -0.00004 2.20840 A48 2.11337 0.00000 0.00000 0.00002 0.00002 2.11338 A49 2.09043 0.00000 0.00000 -0.00002 -0.00002 2.09041 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07938 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00001 0.00001 2.10029 A53 2.07645 0.00000 0.00000 -0.00001 -0.00001 2.07644 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00001 0.00001 2.09923 A56 2.09597 0.00000 0.00000 -0.00001 -0.00001 2.09596 A57 2.09185 0.00000 0.00000 0.00003 0.00003 2.09188 A58 2.09287 0.00000 0.00000 -0.00003 -0.00003 2.09284 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09845 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 -0.00001 -0.00001 2.09569 A62 2.09958 0.00000 0.00000 0.00001 0.00001 2.09959 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00001 0.00001 2.08526 A65 2.09159 0.00000 0.00000 -0.00001 -0.00001 2.09158 A66 2.09923 0.00000 0.00000 0.00001 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00001 0.00001 2.13977 A68 2.04378 0.00000 0.00000 -0.00001 -0.00001 2.04376 A69 2.09304 0.00000 0.00000 0.00002 0.00002 2.09306 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 -0.00002 -0.00002 2.10129 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 -0.00001 -0.00001 2.06201 A76 2.10253 0.00000 0.00000 0.00001 0.00001 2.10254 A77 2.11864 0.00000 0.00000 -0.00001 -0.00001 2.11863 A78 2.08163 0.00000 0.00000 -0.00001 -0.00001 2.08162 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00001 0.00001 2.08328 A81 2.08377 0.00000 0.00000 0.00001 0.00001 2.08378 A82 2.05169 0.00000 0.00000 -0.00002 -0.00002 2.05167 A83 2.14768 0.00000 0.00000 0.00001 0.00001 2.14768 A84 3.14149 0.00000 0.00000 0.00011 0.00011 3.14160 A85 3.14191 0.00000 0.00000 0.00005 0.00005 3.14196 D1 0.00025 0.00000 0.00000 -0.00004 -0.00004 0.00021 D2 3.12763 0.00000 0.00000 -0.00029 -0.00029 3.12734 D3 0.00807 0.00000 0.00000 -0.00007 -0.00008 0.00799 D4 -3.11308 0.00000 0.00000 -0.00009 -0.00009 -3.11317 D5 1.26405 0.00000 -0.00001 -0.00004 -0.00005 1.26400 D6 -0.84941 0.00000 -0.00001 -0.00011 -0.00012 -0.84953 D7 -2.95043 0.00000 -0.00001 0.00003 0.00001 -2.95041 D8 0.00509 0.00000 0.00000 -0.00012 -0.00012 0.00497 D9 3.08664 0.00000 -0.00001 -0.00001 -0.00002 3.08663 D10 -0.00610 0.00000 0.00000 0.00011 0.00011 -0.00599 D11 -3.14019 0.00000 0.00001 -0.00011 -0.00010 -3.14029 D12 -3.08129 0.00000 0.00001 -0.00001 0.00001 -3.08128 D13 0.06781 0.00000 0.00002 -0.00023 -0.00021 0.06760 D14 -1.58286 0.00000 0.00002 0.00014 0.00016 -1.58269 D15 2.55870 0.00000 0.00002 0.00013 0.00015 2.55885 D16 0.51498 0.00000 0.00002 0.00014 0.00017 0.51514 D17 1.48569 0.00000 0.00001 0.00028 0.00028 1.48598 D18 -0.65594 0.00000 0.00001 0.00026 0.00027 -0.65567 D19 -2.69966 0.00000 0.00001 0.00028 0.00029 -2.69937 D20 -0.00262 0.00000 0.00000 0.00009 0.00009 -0.00253 D21 3.13200 0.00000 0.00001 0.00001 0.00001 3.13201 D22 -0.00086 0.00000 0.00000 -0.00002 -0.00002 -0.00088 D23 -3.13535 0.00000 -0.00001 0.00006 0.00005 -3.13530 D24 0.00414 0.00000 0.00000 -0.00006 -0.00006 0.00408 D25 3.13788 0.00000 -0.00001 0.00017 0.00017 3.13804 D26 -0.00852 0.00000 0.00000 0.00014 0.00014 -0.00838 D27 -3.13584 0.00000 0.00000 0.00039 0.00039 -3.13545 D28 0.01515 0.00000 0.00000 -0.00021 -0.00021 0.01494 D29 -3.13630 0.00000 0.00000 -0.00016 -0.00016 -3.13646 D30 0.95245 0.00000 0.00001 0.00000 0.00001 0.95246 D31 3.07460 0.00000 0.00001 -0.00001 0.00000 3.07460 D32 -1.09228 0.00000 0.00001 -0.00002 -0.00001 -1.09229 D33 3.07659 0.00000 0.00001 0.00001 0.00002 3.07661 D34 -1.08445 0.00000 0.00001 0.00001 0.00002 -1.08443 D35 1.03186 0.00000 0.00001 0.00000 0.00001 1.03187 D36 -1.11144 0.00000 0.00001 0.00002 0.00003 -1.11141 D37 1.01071 0.00000 0.00001 0.00002 0.00003 1.01074 D38 3.12702 0.00000 0.00001 0.00001 0.00002 3.12703 D39 -1.04222 0.00000 0.00000 -0.00006 -0.00006 -1.04228 D40 1.08957 0.00000 0.00000 0.00000 0.00000 1.08957 D41 -3.13049 0.00000 0.00000 -0.00004 -0.00004 -3.13053 D42 3.12837 0.00000 0.00000 -0.00010 -0.00010 3.12827 D43 -1.02303 0.00000 0.00000 -0.00003 -0.00004 -1.02307 D44 1.04009 0.00000 0.00000 -0.00007 -0.00008 1.04002 D45 1.02381 0.00000 0.00000 -0.00017 -0.00017 1.02364 D46 -3.12759 0.00000 -0.00001 -0.00011 -0.00011 -3.12770 D47 -1.06447 0.00000 0.00000 -0.00015 -0.00015 -1.06462 D48 -0.02884 0.00000 0.00000 -0.00022 -0.00022 -0.02906 D49 -3.13851 0.00000 0.00000 -0.00025 -0.00025 -3.13876 D50 2.04341 0.00000 0.00000 -0.00018 -0.00018 2.04323 D51 -1.06626 0.00000 0.00000 -0.00020 -0.00021 -1.06647 D52 -2.13107 0.00000 0.00000 -0.00010 -0.00010 -2.13117 D53 1.04244 0.00000 0.00000 -0.00012 -0.00013 1.04231 D54 1.00700 0.00000 -0.00001 -0.00026 -0.00026 1.00674 D55 3.10348 0.00000 -0.00001 -0.00027 -0.00027 3.10321 D56 -1.08917 0.00000 -0.00001 -0.00026 -0.00027 -1.08944 D57 -1.13158 0.00000 -0.00001 -0.00034 -0.00035 -1.13193 D58 0.96490 0.00000 -0.00001 -0.00035 -0.00036 0.96454 D59 3.05543 0.00000 -0.00001 -0.00035 -0.00035 3.05507 D60 3.08497 0.00000 -0.00001 -0.00025 -0.00026 3.08471 D61 -1.10174 0.00000 -0.00001 -0.00026 -0.00027 -1.10201 D62 0.98879 0.00000 -0.00001 -0.00026 -0.00026 0.98853 D63 2.36968 0.00000 0.00002 0.00041 0.00043 2.37010 D64 -0.78749 0.00000 0.00002 0.00014 0.00015 -0.78734 D65 -1.76458 0.00000 0.00002 0.00045 0.00046 -1.76412 D66 1.36144 0.00000 0.00001 0.00018 0.00019 1.36163 D67 0.30965 0.00000 0.00002 0.00039 0.00041 0.31005 D68 -2.84752 0.00000 0.00001 0.00012 0.00013 -2.84739 D69 -0.01466 0.00000 0.00000 0.00017 0.00018 -0.01448 D70 3.13764 0.00000 0.00000 0.00012 0.00012 3.13776 D71 3.10443 0.00000 0.00000 0.00019 0.00019 3.10463 D72 -0.02645 0.00000 0.00000 0.00014 0.00014 -0.02632 D73 2.83198 0.00000 0.00000 0.00028 0.00028 2.83226 D74 -0.30740 0.00000 0.00000 0.00022 0.00022 -0.30719 D75 -0.32081 0.00000 0.00000 0.00033 0.00034 -0.32047 D76 2.82299 0.00000 0.00000 0.00027 0.00027 2.82327 D77 3.13257 0.00000 0.00000 -0.00008 -0.00008 3.13249 D78 -0.02757 0.00000 0.00000 -0.00011 -0.00011 -0.02768 D79 -0.01122 0.00000 0.00000 -0.00002 -0.00002 -0.01123 D80 3.11183 0.00000 0.00000 -0.00005 -0.00005 3.11178 D81 -3.13622 0.00000 0.00000 0.00014 0.00014 -3.13607 D82 -0.00112 0.00000 0.00000 0.00009 0.00009 -0.00103 D83 0.00754 0.00000 0.00000 0.00008 0.00008 0.00763 D84 -3.14055 0.00000 0.00000 0.00003 0.00003 -3.14051 D85 0.00728 0.00000 0.00000 -0.00006 -0.00006 0.00722 D86 3.13920 0.00000 0.00000 0.00004 0.00004 3.13924 D87 -3.11601 0.00000 0.00000 -0.00002 -0.00003 -3.11604 D88 0.01591 0.00000 0.00000 0.00007 0.00007 0.01598 D89 3.13799 0.00000 0.00000 0.00006 0.00006 3.13805 D90 0.00041 0.00000 0.00000 0.00007 0.00007 0.00048 D91 0.00604 0.00000 0.00000 -0.00004 -0.00004 0.00601 D92 -3.13153 0.00000 0.00000 -0.00003 -0.00003 -3.13156 D93 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D94 0.00315 0.00000 0.00000 -0.00001 -0.00001 0.00314 D95 -0.00402 0.00000 0.00000 -0.00001 -0.00001 -0.00403 D96 3.14073 0.00000 0.00000 -0.00002 -0.00002 3.14071 D97 -0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00008 D98 -3.13508 0.00000 0.00000 -0.00002 -0.00002 -3.13511 D99 3.13841 0.00000 0.00000 -0.00006 -0.00006 3.13835 D100 0.00334 0.00000 0.00000 -0.00001 -0.00001 0.00333 D101 -3.10964 0.00000 0.00000 -0.00011 -0.00011 -3.10975 D102 0.02718 0.00000 0.00000 -0.00012 -0.00013 0.02705 D103 0.00175 0.00000 0.00000 -0.00009 -0.00009 0.00166 D104 3.13857 0.00000 0.00000 -0.00010 -0.00010 3.13847 D105 -0.02217 0.00000 0.00000 0.00022 0.00022 -0.02195 D106 3.10870 0.00000 0.00000 0.00023 0.00023 3.10893 D107 -3.13280 0.00000 0.00000 0.00020 0.00020 -3.13260 D108 -0.00194 0.00000 0.00000 0.00020 0.00021 -0.00173 D109 3.13918 0.00000 0.00000 0.00004 0.00003 3.13921 D110 -0.00042 0.00000 0.00000 -0.00009 -0.00009 -0.00051 D111 0.00240 0.00000 0.00000 0.00005 0.00005 0.00244 D112 -3.13721 0.00000 0.00000 -0.00007 -0.00007 -3.13728 D113 -3.14043 0.00000 0.00000 0.00002 0.00003 -3.14040 D114 0.00061 0.00000 0.00000 -0.00001 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00015 0.00015 -0.00069 D116 3.14021 0.00000 0.00000 0.00012 0.00011 3.14032 D117 0.00069 0.00000 0.00000 -0.00003 -0.00003 0.00066 D118 3.14116 0.00000 0.00000 -0.00006 -0.00006 3.14110 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 -0.00004 -0.00003 0.00009 D121 3.13177 0.00000 0.00000 -0.00014 -0.00014 3.13163 D122 0.00072 0.00000 0.00000 -0.00015 -0.00015 0.00057 D123 -0.00873 0.00000 0.00000 -0.00011 -0.00010 -0.00883 D124 -3.13978 0.00000 0.00000 -0.00011 -0.00011 -3.13989 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.003045 0.000006 NO RMS Displacement 0.000577 0.000004 NO Predicted change in Energy=-4.146089D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992937 7.927378 6.677161 2 9 0 -2.007253 10.812287 2.835546 3 9 0 2.411757 9.469481 -0.000280 4 8 0 1.073066 8.393807 4.471140 5 7 0 1.117562 11.169966 5.084301 6 7 0 2.151959 10.906720 5.914676 7 7 0 2.700240 12.550789 4.462168 8 7 0 -0.511235 7.358700 6.486510 9 7 0 3.789489 4.281142 11.978691 10 6 0 3.071884 11.759246 5.503031 11 6 0 1.464586 12.145502 4.227106 12 6 0 -0.104706 10.396590 5.145254 13 6 0 -0.064399 9.169372 4.193465 14 6 0 -1.365083 8.319702 4.372327 15 6 0 -1.373625 7.104469 3.433676 16 6 0 -1.499243 7.859597 5.800518 17 6 0 -2.209335 7.235343 8.040497 18 6 0 -0.890913 7.007141 7.765438 19 6 0 2.997598 4.743740 11.268652 20 6 0 0.109682 6.428986 8.681573 21 6 0 -0.108808 6.397699 10.064319 22 6 0 0.832329 5.842742 10.916471 23 6 0 2.017333 5.315890 10.389835 24 6 0 2.251519 5.349436 9.010826 25 6 0 1.300956 5.903278 8.167622 26 6 0 0.062370 9.652535 2.751290 27 6 0 1.187912 9.325718 1.997076 28 6 0 1.313000 9.799641 0.701388 29 6 0 0.352391 10.599770 0.105455 30 6 0 -0.776150 10.932047 0.846524 31 6 0 -0.899546 10.457600 2.141129 32 1 0 4.042956 11.816439 5.974143 33 1 0 0.795248 12.524850 3.468486 34 1 0 0.905040 7.947211 5.320525 35 1 0 -2.219754 8.957220 4.136070 36 1 0 -2.757902 7.021463 8.945620 37 1 0 -1.012233 6.824348 10.485879 38 1 0 0.657420 5.823954 11.985966 39 1 0 3.170498 4.941419 8.605813 40 1 0 1.476122 5.925583 7.098543 41 1 0 1.961422 8.706040 2.430200 42 1 0 0.484701 10.953008 -0.909905 43 1 0 -1.559671 11.555020 0.432106 44 1 0 -0.945973 11.045661 4.900607 45 1 0 -0.210112 10.062017 6.177594 46 1 0 -0.494230 6.482795 3.614532 47 1 0 -2.270005 6.502823 3.600307 48 1 0 -1.365291 7.426846 2.390089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904312 0.000000 3 F 8.727944 5.419657 0.000000 4 O 4.649351 4.244123 4.789861 0.000000 5 N 5.472456 3.866432 5.515392 2.843414 0.000000 6 N 5.993981 5.175809 6.092607 3.092335 1.352331 7 N 7.661226 5.275299 5.430573 4.464110 2.190569 8 N 2.553153 5.243555 7.421437 2.764629 4.375491 9 N 9.348934 12.643384 13.126795 8.980884 10.105825 10 C 7.269377 5.814623 5.997101 4.047994 2.083738 11 C 6.607938 3.970839 5.092053 3.779955 1.344202 12 C 4.097026 3.021132 5.802468 2.419239 1.447676 13 C 4.035793 2.884058 4.879438 1.404433 2.488573 14 C 2.848874 2.997842 5.891197 2.441275 3.846353 15 C 3.717465 3.808826 5.631558 2.953814 5.045675 16 C 1.733268 4.215153 7.178921 2.944384 4.280091 17 C 1.718031 6.318772 9.539389 4.985629 5.940420 18 C 2.539624 6.326863 8.790741 4.078291 5.343368 19 C 8.191694 11.532262 12.233751 7.951917 9.114665 20 C 3.986113 7.607284 9.482548 4.745142 6.035982 21 C 4.704355 8.680313 10.820593 6.055157 7.005648 22 C 6.078661 9.902572 11.611342 6.936005 7.904105 23 C 6.760668 10.172264 11.196534 6.737667 7.951634 24 C 6.292543 9.279761 9.909615 5.591573 7.112104 25 C 4.975538 7.967035 8.981442 4.463031 6.105613 26 C 5.265314 2.373913 3.622742 2.358768 2.976401 27 C 6.429467 3.622430 2.346890 2.646251 3.596826 28 C 7.599758 4.074820 1.344846 4.030504 4.596293 29 C 7.843482 3.614759 2.351536 4.944174 5.069469 30 C 6.923764 2.342256 3.608175 4.795843 4.647741 31 C 5.599990 1.354634 4.065309 3.685023 3.638468 32 H 8.069871 6.889422 6.622896 4.774272 3.125328 33 H 6.766290 3.344771 4.897011 4.260049 2.133180 34 H 4.127357 4.781760 5.735719 0.974236 3.238382 35 H 2.848777 2.275476 6.230786 3.357435 4.114980 36 H 2.453942 7.229580 10.618253 6.048191 6.865791 37 H 4.432403 8.684545 11.343719 6.556581 7.252411 38 H 6.777382 10.757050 12.650599 7.952956 8.742114 39 H 7.115025 9.724823 9.754172 5.780460 7.443816 40 H 4.915001 7.361176 7.989237 3.627372 5.629323 41 H 6.571808 4.511204 2.587060 2.247688 3.718505 42 H 8.877610 4.500893 2.596500 5.987598 6.031425 43 H 7.363066 2.555094 4.506514 5.765272 5.381334 44 H 4.131572 2.333507 6.146331 3.360550 2.075421 45 H 3.542650 3.868062 6.737316 2.709513 2.045863 46 H 4.208332 4.651942 5.516513 2.615752 5.169881 47 H 3.466845 4.384675 6.609401 3.938311 5.954835 48 H 4.612890 3.474444 4.914500 3.348339 5.237775 6 7 8 9 10 6 N 0.000000 7 N 2.261274 0.000000 8 N 4.473034 6.431899 0.000000 9 N 9.129734 11.228163 7.624410 0.000000 10 C 1.320044 1.359432 5.759408 9.918224 0.000000 11 C 2.203397 1.321497 5.649978 11.284520 2.088202 12 C 2.438192 3.602070 3.345595 9.962897 3.474991 13 C 3.300483 4.376004 2.955715 9.967797 4.273018 14 C 4.630451 5.868306 2.474339 10.036750 5.726747 15 C 5.748235 6.878704 3.182475 10.375268 6.761045 16 C 4.757022 6.436934 1.302936 8.885147 6.015893 17 C 6.084324 8.072319 2.305132 7.760320 7.402412 18 C 5.281203 7.385121 1.379640 6.862122 6.588228 19 C 8.207465 10.361789 6.482191 1.159846 9.081037 20 C 5.645946 7.873427 2.463373 5.387503 6.876732 21 C 6.531605 8.782675 3.726417 4.831289 7.724528 22 C 7.239008 9.494473 4.871123 3.508803 8.326221 23 C 7.162579 9.378026 5.079633 2.595323 8.155352 24 C 6.362346 8.529427 4.247602 3.509249 7.352774 25 C 5.552873 7.738074 2.868524 4.832014 6.672975 26 C 3.993291 4.276136 4.420698 11.308766 4.589933 27 C 4.333192 4.331847 5.187609 11.482534 4.665098 28 C 5.395169 4.861760 6.538628 12.797045 5.476267 29 C 6.089312 5.319758 7.208901 13.882091 6.154174 30 C 5.853258 5.270531 6.681949 13.747899 6.097104 31 C 4.873710 4.767298 5.351290 12.526504 5.363668 32 H 2.099285 2.151331 6.393325 9.638441 1.080832 33 H 3.231541 2.148738 6.124090 12.220793 3.147792 34 H 3.265963 5.015222 1.926578 8.129654 4.388637 35 H 5.106453 6.101346 3.316455 10.930846 6.141772 36 H 6.956189 8.970291 3.347905 7.718627 8.263439 37 H 6.897373 9.102729 4.065892 5.634972 8.115541 38 H 8.057835 10.297134 5.827968 3.491443 9.115140 39 H 6.623024 8.677180 4.887724 3.492194 7.491312 40 H 5.164302 7.234797 2.525469 5.645502 6.254897 41 H 4.125635 4.410991 4.937915 10.681536 4.471854 42 H 7.025440 6.026665 8.283592 14.884600 6.961989 43 H 6.652448 5.948092 7.440707 14.657640 6.870756 44 H 3.262641 3.968944 4.037050 10.875780 4.124960 45 H 2.522305 4.196048 2.737523 9.114167 3.755944 46 H 5.644829 6.909680 3.002625 9.651770 6.642630 47 H 6.656153 7.875534 3.486540 10.575946 7.732148 48 H 6.074807 6.861257 4.185060 11.331747 6.938921 11 12 13 14 15 11 C 0.000000 12 C 2.522770 0.000000 13 C 3.346084 1.553573 0.000000 14 C 4.760762 2.549397 1.563876 0.000000 15 C 5.839262 3.921442 2.560307 1.535555 0.000000 16 C 5.443243 2.968238 2.521290 1.506461 2.487557 17 C 7.221448 4.775497 4.810496 3.917150 4.683838 18 C 6.668653 4.355669 4.256449 3.668904 4.359661 19 C 10.330517 8.892413 8.889337 8.909533 9.277256 20 C 7.372693 5.319154 5.261476 4.931464 5.495171 21 C 8.341815 6.339428 6.492385 6.137678 6.787099 22 C 9.212607 7.410972 7.554428 7.334150 7.902557 23 C 9.215658 7.604090 7.588012 7.528215 7.942654 24 C 8.348039 6.779986 6.569806 6.589231 6.879419 25 C 7.383753 5.594681 5.322170 5.229831 5.568347 26 C 3.218560 2.512488 1.526233 2.538075 3.003393 27 C 3.605658 3.567724 2.533151 3.629280 3.682287 28 C 4.237538 4.702572 3.806451 4.778926 4.684794 29 C 4.540294 5.064563 4.351044 5.133676 5.125750 30 C 4.233403 4.383678 3.849107 4.427468 4.658399 31 C 3.576232 3.108096 2.563023 3.124992 3.624764 32 H 3.131839 4.461629 5.200783 6.636254 7.615509 33 H 1.080473 2.854989 3.538901 4.813234 5.838300 34 H 4.374278 2.655139 1.924514 2.488230 3.076155 35 H 4.873170 2.750211 2.166531 1.092112 2.154525 36 H 8.145524 5.733560 5.869536 4.953825 5.683717 37 H 8.580300 6.488974 6.781740 6.303658 7.067011 38 H 10.040588 8.263484 8.510929 8.263581 8.882934 39 H 8.601281 7.243019 6.914403 7.064467 7.216567 40 H 6.850742 5.128767 4.618966 4.608308 4.789789 41 H 3.912239 3.807671 2.725386 3.871272 3.833345 42 H 5.363870 6.109170 5.433899 6.185303 6.093547 43 H 4.888437 5.066818 4.698401 5.102008 5.371353 44 H 2.733871 1.090356 2.190362 2.808128 4.227028 45 H 3.309067 1.090310 2.180554 2.761994 4.198802 46 H 6.023160 4.220501 2.781657 2.169532 1.092028 47 H 6.795577 4.715591 3.510985 2.171623 1.092356 48 H 5.800737 4.242569 2.825046 2.174043 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431343 0.000000 18 C 2.226580 1.366005 0.000000 19 C 7.735026 6.613715 5.702281 0.000000 20 C 3.596633 2.537525 1.474705 4.227657 0.000000 21 C 4.717038 3.034752 2.503589 3.719644 1.400251 22 C 5.973014 4.411608 3.775499 2.453615 2.420882 23 C 6.316532 5.202732 4.266812 1.435477 2.792181 24 C 5.538520 4.939373 3.764818 2.453830 2.421012 25 C 4.155897 3.756688 2.486877 3.720149 1.399875 26 C 3.866659 6.243330 5.748786 10.259497 6.749945 27 C 4.882262 7.241125 6.555251 10.499124 7.364519 28 C 6.137883 8.534927 7.909241 11.834993 8.746007 29 C 6.585654 8.991479 8.551499 12.880497 9.539610 30 C 5.874085 8.214188 7.955466 12.694766 9.080212 31 C 4.527735 6.848432 6.598379 11.451970 7.747624 32 H 6.811953 8.021683 7.119069 8.896498 7.198991 33 H 5.698039 7.609841 7.193890 11.235596 8.050207 34 H 2.453293 4.195752 3.175969 7.072569 3.772829 35 H 2.119976 4.267261 4.329081 9.790194 5.699108 36 H 3.489751 1.079778 2.208774 6.611375 2.940033 37 H 4.823021 2.753519 2.729273 4.584801 2.161140 38 H 6.859650 5.077108 4.648668 2.675413 3.403688 39 H 6.179961 5.875736 4.633411 2.675759 3.403996 40 H 3.778634 4.023101 2.686517 4.593632 2.150943 41 H 4.904254 7.143780 6.283855 9.741238 6.906053 42 H 7.650817 10.059252 9.629318 13.899170 10.611497 43 H 6.517641 8.773213 8.654952 13.586499 9.854779 44 H 3.356628 5.096421 4.951761 9.788665 6.060017 45 H 2.579671 3.931588 3.509560 8.030713 4.423923 46 H 2.772034 4.805942 4.202656 8.590851 5.103186 47 H 2.697376 4.500616 4.416395 9.468132 5.611383 48 H 3.440384 5.716309 5.412538 10.250012 6.538657 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407644 1.399698 0.000000 24 C 2.789238 2.426713 1.399155 0.000000 25 C 2.414404 2.789166 2.407582 1.386111 0.000000 26 C 8.006475 9.043093 8.998652 7.905113 6.702811 27 C 8.679585 9.581919 9.338365 8.132328 7.057019 28 C 10.062764 10.965217 10.698883 9.472692 8.421783 29 C 10.818923 11.821071 11.681605 10.510867 9.378452 30 C 10.294338 11.397019 11.420138 10.343508 9.121479 31 C 8.937841 10.064935 10.148227 9.122241 7.867826 32 H 7.957979 8.391649 8.115332 7.365651 6.877164 33 H 9.047890 10.006219 10.068151 9.182855 8.135284 34 H 5.092392 5.979020 5.818844 4.709539 3.527091 35 H 6.793480 8.061576 8.385807 7.534695 6.162416 36 H 2.942493 4.261853 5.272344 5.281499 4.281350 37 H 1.084398 2.133394 3.385697 3.873400 3.401990 38 H 2.146862 1.083866 2.157575 3.408486 3.873007 39 H 3.873221 3.408600 2.157024 1.083990 2.147643 40 H 3.395692 3.872713 3.390758 2.142432 1.083564 41 H 8.239785 9.027187 8.651706 7.392941 6.419478 42 H 11.896919 12.887933 12.720463 11.530072 10.419575 43 H 11.021909 12.176768 12.283243 11.252949 9.998179 44 H 6.997737 8.150051 8.470129 7.717826 6.493550 45 H 5.342670 6.430079 6.725341 6.024554 4.851665 46 H 6.461853 7.449009 7.319450 6.159840 4.928404 47 H 6.816543 7.974110 8.117128 7.144802 5.828515 48 H 7.844214 8.946402 8.938356 7.825030 6.542937 26 27 28 29 30 26 C 0.000000 27 C 1.393734 0.000000 28 C 2.405787 1.385300 0.000000 29 C 2.825210 2.428896 1.384960 0.000000 30 C 2.443031 2.785966 2.380748 1.390395 0.000000 31 C 1.394887 2.378947 2.720501 2.394061 1.384315 32 H 5.560065 5.492907 6.270731 7.038612 7.092137 33 H 3.049864 3.543117 3.918119 3.900260 3.446882 34 H 3.196747 3.609102 4.993431 5.876943 5.634921 35 H 2.758472 4.040207 4.998706 5.055666 4.099396 36 H 7.297000 8.316328 9.605096 10.031288 9.209526 37 H 8.305256 9.119061 10.487866 11.129655 10.480749 38 H 10.014557 10.598193 11.982385 12.808123 12.338351 39 H 8.132067 8.174848 9.462164 10.593147 10.567414 40 H 5.898090 6.137503 7.480542 8.486111 8.320165 41 H 2.146008 1.081626 2.145974 3.402887 3.867485 42 H 3.908189 3.404866 2.147697 1.083161 2.162228 43 H 3.410144 3.868867 3.377293 2.162217 1.083393 44 H 2.752657 3.992765 4.928384 4.987791 4.059229 45 H 3.461428 4.469155 5.690127 6.121803 5.431175 46 H 3.332003 3.678040 4.770110 5.475388 5.247590 47 H 4.010173 4.743024 5.666627 5.989652 5.425214 48 H 2.668778 3.206091 3.956654 4.270531 3.875064 31 32 33 34 35 31 C 0.000000 32 H 6.400529 0.000000 33 H 2.984581 4.162664 0.000000 34 H 4.434766 5.024406 4.939320 0.000000 35 H 2.823805 7.125670 4.718462 3.491044 0.000000 36 H 7.846122 8.835901 8.538802 5.235978 5.212344 37 H 9.102092 8.416155 9.219898 5.622956 6.806418 38 H 10.991616 9.138586 10.838287 6.999831 8.928401 39 H 9.422614 7.413014 9.462683 4.996019 8.072179 40 H 7.124530 6.523426 7.562488 2.752173 5.623750 41 H 3.366996 5.154308 4.125689 3.169502 4.522755 42 H 3.386794 7.797231 4.662342 6.930351 6.062929 43 H 2.135615 7.884918 3.963056 6.556503 4.572048 44 H 2.821824 5.161007 2.696446 3.633590 2.562932 45 H 4.113983 4.605211 3.796783 2.539791 3.070352 46 H 4.258436 7.389288 6.179847 2.648185 3.061408 47 H 4.432563 8.586214 6.758547 3.889257 2.512694 48 H 3.076421 7.833461 5.640967 3.743346 2.473985 36 37 38 39 40 36 H 0.000000 37 H 2.336367 0.000000 38 H 4.726749 2.457395 0.000000 39 H 6.291898 4.957349 4.303471 0.000000 40 H 4.747590 4.298109 4.956562 2.472115 0.000000 41 H 8.219521 8.790754 10.065759 7.332969 5.455261 42 H 11.095175 12.212720 13.879500 11.571586 9.507531 43 H 9.719507 11.124625 13.086339 11.529254 9.238396 44 H 5.986601 7.001366 8.946474 8.242309 6.075579 45 H 4.837166 5.448598 7.242304 6.598886 4.560879 46 H 5.816776 6.899304 8.475923 6.381141 4.041176 47 H 5.392532 7.006887 8.907859 7.555934 5.157938 48 H 6.714067 8.125852 9.936874 8.086158 5.700610 41 42 43 44 45 41 H 0.000000 42 H 4.287875 0.000000 43 H 4.950471 2.518505 0.000000 44 H 4.475454 5.984770 4.539116 0.000000 45 H 4.538413 7.176996 6.087774 1.771932 0.000000 46 H 3.517910 6.435188 6.081979 4.762123 4.411445 47 H 4.912056 6.909020 6.005561 4.907261 4.853188 48 H 3.564403 5.171677 4.573106 4.424291 4.756445 46 47 48 46 H 0.000000 47 H 1.775945 0.000000 48 H 1.774610 1.771145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319103 0.0729683 0.0655413 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4270510635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.3845963197 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000507 -0.000019 -0.000004 Rot= 1.000000 0.000000 -0.000004 0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3091 1623. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3083 1616. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99728019 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007626 0.000004567 0.000011250 2 9 0.000001370 -0.000004452 0.000001936 3 9 0.000012921 -0.000002665 -0.000007883 4 8 0.000013546 0.000002502 -0.000005247 5 7 -0.000030601 0.000011932 -0.000002617 6 7 0.000012992 -0.000012210 0.000000351 7 7 -0.000007692 -0.000002759 -0.000000948 8 7 0.000018918 -0.000023626 -0.000007820 9 7 0.000012467 -0.000008650 0.000013843 10 6 0.000019627 0.000009454 0.000014001 11 6 -0.000004029 -0.000024959 -0.000011400 12 6 0.000022518 -0.000005372 -0.000012120 13 6 -0.000022810 -0.000008679 -0.000009556 14 6 -0.000001207 0.000012764 -0.000012773 15 6 -0.000003025 0.000003753 0.000008389 16 6 0.000005521 -0.000009626 0.000010568 17 6 0.000009803 -0.000003236 -0.000011656 18 6 -0.000005334 0.000020877 0.000022307 19 6 -0.000030353 0.000011254 -0.000033327 20 6 0.000004442 0.000002485 -0.000015155 21 6 0.000001720 0.000005774 -0.000008994 22 6 0.000013877 -0.000015272 -0.000000600 23 6 0.000007829 -0.000002613 0.000005009 24 6 0.000008338 -0.000004371 0.000016562 25 6 -0.000019790 0.000002884 0.000002623 26 6 -0.000011974 0.000020818 0.000010926 27 6 0.000006482 -0.000003148 0.000002206 28 6 -0.000022649 0.000003627 -0.000009358 29 6 0.000002357 -0.000000436 0.000005711 30 6 0.000001985 0.000003201 0.000005066 31 6 -0.000001523 0.000004508 0.000001029 32 1 0.000004017 -0.000004408 0.000001132 33 1 -0.000001083 0.000005869 0.000001053 34 1 -0.000002253 -0.000007979 0.000014391 35 1 0.000000483 0.000006364 -0.000005050 36 1 -0.000003633 -0.000000710 -0.000002178 37 1 -0.000000612 -0.000001223 -0.000000523 38 1 0.000002159 0.000001438 -0.000003123 39 1 -0.000005876 0.000000646 0.000000852 40 1 -0.000002615 -0.000001467 -0.000003934 41 1 0.000002109 -0.000006416 0.000001130 42 1 0.000000609 0.000000645 0.000000323 43 1 0.000003307 -0.000000432 0.000004350 44 1 -0.000004413 0.000008378 -0.000006498 45 1 0.000000858 -0.000006182 0.000003612 46 1 0.000001248 0.000001311 0.000003675 47 1 -0.000001874 0.000008607 0.000005107 48 1 -0.000000533 0.000007234 0.000003359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033327 RMS 0.000010025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000025111 RMS 0.000006485 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 DE= 3.38D-08 DEPred=-4.15D-10 R=-8.16D+01 Trust test=-8.16D+01 RLast= 1.87D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00009 0.00090 0.00150 0.00219 Eigenvalues --- 0.00369 0.00586 0.00655 0.00836 0.00999 Eigenvalues --- 0.01099 0.01310 0.01562 0.01617 0.01710 Eigenvalues --- 0.01854 0.01946 0.01967 0.02040 0.02068 Eigenvalues --- 0.02121 0.02151 0.02207 0.02232 0.02253 Eigenvalues --- 0.02310 0.02355 0.02460 0.02521 0.02581 Eigenvalues --- 0.02780 0.02841 0.02920 0.03829 0.03954 Eigenvalues --- 0.04362 0.04670 0.04775 0.05062 0.05375 Eigenvalues --- 0.05542 0.05774 0.06096 0.06244 0.06690 Eigenvalues --- 0.07301 0.07649 0.08503 0.08552 0.09893 Eigenvalues --- 0.11219 0.11748 0.12965 0.13477 0.13960 Eigenvalues --- 0.14648 0.14762 0.15077 0.15204 0.15558 Eigenvalues --- 0.15824 0.15880 0.15960 0.16272 0.16481 Eigenvalues --- 0.16950 0.17431 0.17591 0.19062 0.19710 Eigenvalues --- 0.20598 0.20805 0.21282 0.21683 0.21847 Eigenvalues --- 0.22385 0.22682 0.22799 0.23157 0.23698 Eigenvalues --- 0.23970 0.24781 0.25055 0.25833 0.25930 Eigenvalues --- 0.26929 0.27761 0.28445 0.29480 0.30118 Eigenvalues --- 0.30946 0.31842 0.32326 0.32789 0.33757 Eigenvalues --- 0.34078 0.34465 0.34524 0.34853 0.34944 Eigenvalues --- 0.34986 0.35229 0.35359 0.35453 0.35546 Eigenvalues --- 0.35593 0.35631 0.35846 0.35959 0.36110 Eigenvalues --- 0.36442 0.37019 0.38015 0.39136 0.39652 Eigenvalues --- 0.39958 0.41139 0.41853 0.43238 0.43631 Eigenvalues --- 0.44717 0.45914 0.46269 0.46488 0.47050 Eigenvalues --- 0.47676 0.48750 0.48877 0.49479 0.49975 Eigenvalues --- 0.51342 0.51859 0.53700 0.54645 0.59040 Eigenvalues --- 0.60679 0.65879 1.24510 Eigenvalue 1 is 1.14D-08 Eigenvector: D73 D75 D74 D63 D76 1 -0.32741 -0.27972 -0.25929 -0.22234 -0.21160 D64 D65 D67 D66 D68 1 -0.20321 -0.19014 -0.18485 -0.17101 -0.16572 Eigenvalue 2 is 8.88D-05 Eigenvector: D58 D57 D59 D61 D60 1 -0.25441 -0.25089 -0.25001 -0.23490 -0.23138 D62 D55 D54 D56 D63 1 -0.23050 -0.20836 -0.20484 -0.20396 -0.18801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 157 156 155 154 153 RFO step: Lambda=-2.11592367D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00535 0.97994 0.78204 -0.01576 -0.75156 Iteration 1 RMS(Cart)= 0.00057997 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27540 0.00001 0.00002 0.00000 0.00002 3.27542 R2 3.24661 -0.00001 -0.00002 -0.00001 -0.00003 3.24658 R3 2.55989 0.00000 0.00000 0.00000 0.00000 2.55989 R4 2.54139 0.00002 0.00004 -0.00001 0.00003 2.54142 R5 2.65399 0.00001 0.00004 0.00000 0.00003 2.65403 R6 1.84104 0.00002 0.00004 0.00000 0.00004 1.84108 R7 2.55554 0.00002 0.00004 0.00000 0.00004 2.55558 R8 2.54017 -0.00001 -0.00002 0.00000 -0.00003 2.54015 R9 2.73571 -0.00002 -0.00006 0.00000 -0.00006 2.73565 R10 2.49452 0.00001 0.00001 0.00000 0.00002 2.49454 R11 2.56895 0.00001 0.00001 0.00000 0.00002 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46219 0.00001 0.00001 0.00000 0.00002 2.46221 R14 2.60714 0.00000 0.00001 0.00001 0.00002 2.60716 R15 2.19179 0.00002 0.00002 0.00000 0.00002 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00001 2.04248 R17 2.04180 0.00000 0.00001 -0.00001 0.00000 2.04180 R18 2.93583 -0.00002 -0.00004 0.00001 -0.00003 2.93580 R19 2.06047 0.00001 0.00003 0.00000 0.00003 2.06051 R20 2.06039 0.00001 0.00001 0.00001 0.00002 2.06041 R21 2.95530 -0.00002 -0.00007 0.00000 -0.00008 2.95522 R22 2.88416 -0.00001 -0.00003 0.00000 -0.00003 2.88413 R23 2.90178 -0.00002 -0.00007 -0.00001 -0.00008 2.90170 R24 2.84680 0.00000 0.00004 -0.00002 0.00002 2.84681 R25 2.06379 0.00000 0.00001 0.00000 0.00000 2.06380 R26 2.06363 0.00000 0.00001 0.00000 0.00000 2.06364 R27 2.06425 0.00000 -0.00001 0.00000 -0.00001 2.06425 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58138 -0.00001 -0.00003 0.00000 -0.00002 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78679 -0.00002 -0.00005 0.00000 -0.00005 2.78674 R32 2.71266 -0.00003 -0.00006 0.00000 -0.00006 2.71260 R33 2.64609 -0.00001 -0.00001 -0.00001 -0.00002 2.64607 R34 2.64538 -0.00002 -0.00004 -0.00001 -0.00004 2.64534 R35 2.61840 0.00000 0.00001 0.00000 0.00001 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64505 -0.00002 -0.00002 0.00000 -0.00003 2.64502 R38 2.04821 0.00000 -0.00001 0.00000 -0.00001 2.04820 R39 2.64402 -0.00001 -0.00003 0.00000 -0.00003 2.64398 R40 2.61937 0.00001 0.00002 0.00000 0.00002 2.61939 R41 2.04845 -0.00001 -0.00002 0.00000 -0.00002 2.04842 R42 2.04764 0.00000 0.00001 0.00000 0.00001 2.04765 R43 2.63377 0.00001 0.00002 0.00001 0.00003 2.63380 R44 2.63595 -0.00001 -0.00001 0.00000 -0.00001 2.63594 R45 2.61784 0.00001 0.00002 0.00000 0.00002 2.61786 R46 2.04398 0.00001 0.00002 0.00000 0.00002 2.04400 R47 2.61720 -0.00001 -0.00002 0.00000 -0.00002 2.61718 R48 2.62747 0.00000 0.00000 -0.00001 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 -0.00001 -0.00001 0.00000 -0.00001 2.61596 R51 2.04732 -0.00001 -0.00001 0.00000 -0.00002 2.04730 A1 1.56334 -0.00001 -0.00002 0.00000 -0.00003 1.56331 A2 1.86067 0.00000 0.00000 0.00002 0.00001 1.86069 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91278 A4 2.11292 0.00001 0.00002 0.00000 0.00002 2.11294 A5 2.25560 -0.00001 -0.00003 0.00001 -0.00002 2.25558 A6 1.78836 0.00000 0.00000 0.00001 0.00001 1.78837 A7 1.78569 0.00001 0.00002 0.00000 0.00002 1.78571 A8 1.95772 -0.00001 -0.00004 -0.00002 -0.00006 1.95766 A9 2.00897 -0.00001 -0.00003 -0.00001 -0.00003 2.00894 A10 2.12277 0.00000 -0.00001 0.00001 0.00000 2.12277 A11 2.15142 0.00001 0.00003 0.00000 0.00004 2.15145 A12 1.92894 0.00000 0.00000 0.00001 0.00001 1.92895 A13 2.14434 0.00000 0.00003 -0.00002 0.00001 2.14435 A14 2.20988 0.00000 -0.00003 0.00001 -0.00002 2.20986 A15 1.95443 0.00001 0.00006 0.00000 0.00006 1.95449 A16 1.90071 -0.00001 -0.00003 0.00000 -0.00003 1.90067 A17 1.86024 0.00000 0.00001 0.00001 0.00002 1.86026 A18 1.93135 0.00000 -0.00003 0.00000 -0.00003 1.93132 A19 1.91791 0.00000 -0.00004 0.00000 -0.00004 1.91787 A20 1.89708 0.00000 0.00003 0.00000 0.00002 1.89710 A21 1.91358 0.00001 -0.00002 0.00000 -0.00002 1.91355 A22 1.92940 0.00000 0.00005 -0.00002 0.00003 1.92943 A23 1.86959 0.00000 0.00003 0.00001 0.00004 1.86963 A24 1.91509 -0.00001 -0.00007 0.00002 -0.00005 1.91504 A25 1.90815 -0.00001 -0.00006 0.00000 -0.00006 1.90809 A26 1.92746 0.00001 0.00007 -0.00001 0.00007 1.92753 A27 1.94409 0.00001 0.00002 0.00000 0.00002 1.94411 A28 1.92670 -0.00001 -0.00006 -0.00002 -0.00008 1.92662 A29 1.88492 0.00000 -0.00002 0.00001 -0.00001 1.88490 A30 1.91486 0.00000 -0.00002 0.00000 -0.00003 1.91483 A31 1.90221 0.00000 0.00002 0.00001 0.00003 1.90224 A32 1.88987 0.00001 0.00007 0.00001 0.00008 1.88995 A33 1.92284 0.00000 -0.00001 0.00001 0.00000 1.92284 A34 1.92538 -0.00001 -0.00005 0.00000 -0.00006 1.92533 A35 1.92881 -0.00001 -0.00004 -0.00001 -0.00006 1.92875 A36 1.89864 0.00001 0.00004 0.00000 0.00004 1.89868 A37 1.89664 0.00001 0.00002 0.00000 0.00003 1.89666 A38 1.89079 0.00001 0.00005 0.00000 0.00005 1.89084 A39 1.98474 0.00001 0.00003 0.00001 0.00004 1.98478 A40 2.14635 0.00000 0.00000 -0.00001 -0.00001 2.14634 A41 2.15200 -0.00001 -0.00003 0.00000 -0.00003 2.15196 A42 1.92594 0.00001 0.00002 0.00000 0.00002 1.92596 A43 2.10977 -0.00001 -0.00003 0.00000 -0.00003 2.10974 A44 2.24726 0.00000 0.00001 0.00000 0.00001 2.24727 A45 1.99293 0.00001 0.00002 0.00000 0.00002 1.99295 A46 2.08181 -0.00001 -0.00005 0.00000 -0.00005 2.08175 A47 2.20840 0.00001 0.00004 0.00000 0.00003 2.20843 A48 2.11338 0.00000 -0.00002 0.00000 -0.00002 2.11336 A49 2.09041 0.00000 0.00002 0.00000 0.00002 2.09043 A50 2.07938 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 -0.00001 -0.00001 -0.00002 2.10027 A53 2.07644 0.00000 0.00001 0.00001 0.00002 2.07646 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 -0.00001 0.00000 0.00000 2.09923 A56 2.09596 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09188 0.00000 -0.00003 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-1.06462 0.00001 0.00014 0.00004 0.00018 -1.06444 D48 -0.02906 0.00000 0.00022 -0.00001 0.00021 -0.02885 D49 -3.13876 0.00001 0.00024 -0.00004 0.00021 -3.13855 D50 2.04323 0.00001 0.00018 -0.00001 0.00017 2.04340 D51 -1.06647 0.00001 0.00020 -0.00003 0.00017 -1.06630 D52 -2.13117 0.00000 0.00010 0.00001 0.00011 -2.13106 D53 1.04231 0.00000 0.00012 -0.00001 0.00011 1.04242 D54 1.00674 0.00000 0.00027 0.00004 0.00030 1.00704 D55 3.10321 0.00000 0.00027 0.00004 0.00032 3.10353 D56 -1.08944 0.00000 0.00027 0.00004 0.00030 -1.08913 D57 -1.13193 0.00001 0.00035 0.00006 0.00041 -1.13152 D58 0.96454 0.00001 0.00036 0.00007 0.00043 0.96497 D59 3.05507 0.00001 0.00035 0.00006 0.00041 3.05549 D60 3.08471 0.00000 0.00026 0.00005 0.00031 3.08502 D61 -1.10201 0.00000 0.00027 0.00006 0.00033 -1.10168 D62 0.98853 0.00000 0.00026 0.00005 0.00031 0.98884 D63 2.37010 0.00000 -0.00040 0.00008 -0.00032 2.36979 D64 -0.78734 0.00000 -0.00013 0.00007 -0.00006 -0.78740 D65 -1.76412 0.00000 -0.00043 0.00007 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0.00755 D84 -3.14051 0.00000 -0.00003 0.00001 -0.00002 -3.14053 D85 0.00722 0.00000 0.00005 0.00002 0.00007 0.00729 D86 3.13924 0.00000 -0.00004 0.00003 -0.00001 3.13923 D87 -3.11604 0.00000 0.00002 0.00000 0.00002 -3.11602 D88 0.01598 0.00000 -0.00007 0.00001 -0.00006 0.01592 D89 3.13805 0.00000 -0.00007 0.00002 -0.00004 3.13801 D90 0.00048 0.00000 -0.00007 -0.00001 -0.00007 0.00041 D91 0.00601 0.00000 0.00003 0.00001 0.00004 0.00605 D92 -3.13156 0.00000 0.00003 -0.00002 0.00001 -3.13155 D93 3.14159 0.00000 0.00001 -0.00004 -0.00003 3.14155 D94 0.00314 0.00000 0.00001 -0.00003 -0.00002 0.00312 D95 -0.00403 0.00000 0.00001 -0.00001 0.00000 -0.00403 D96 3.14071 0.00000 0.00002 -0.00001 0.00001 3.14072 D97 -0.00008 0.00000 0.00007 0.00001 0.00008 0.00000 D98 -3.13511 0.00000 0.00002 0.00000 0.00002 -3.13509 D99 3.13835 0.00000 0.00006 0.00001 0.00007 3.13842 D100 0.00333 0.00000 0.00001 -0.00001 0.00001 0.00334 D101 -3.10975 0.00000 0.00011 -0.00003 0.00008 -3.10968 D102 0.02705 0.00000 0.00012 -0.00002 0.00011 0.02716 D103 0.00166 0.00000 0.00009 -0.00001 0.00007 0.00174 D104 3.13847 0.00000 0.00010 0.00000 0.00010 3.13857 D105 -0.02195 0.00000 -0.00022 0.00003 -0.00019 -0.02214 D106 3.10893 0.00000 -0.00023 0.00005 -0.00018 3.10875 D107 -3.13260 0.00000 -0.00020 0.00001 -0.00019 -3.13279 D108 -0.00173 0.00000 -0.00020 0.00003 -0.00018 -0.00191 D109 3.13921 0.00000 -0.00004 0.00003 -0.00001 3.13920 D110 -0.00051 0.00000 0.00009 -0.00001 0.00008 -0.00043 D111 0.00244 0.00000 -0.00005 0.00001 -0.00004 0.00240 D112 -3.13728 0.00000 0.00007 -0.00002 0.00005 -3.13723 D113 -3.14040 0.00000 -0.00002 -0.00002 -0.00004 -3.14044 D114 0.00061 0.00000 0.00001 0.00001 0.00002 0.00063 D115 -0.00069 0.00000 -0.00015 0.00001 -0.00013 -0.00082 D116 3.14032 0.00000 -0.00012 0.00005 -0.00007 3.14025 D117 0.00066 0.00000 0.00003 0.00000 0.00003 0.00068 D118 3.14110 0.00000 0.00006 0.00002 0.00008 3.14118 D119 -3.14035 0.00000 0.00000 -0.00003 -0.00003 -3.14038 D120 0.00009 0.00000 0.00004 -0.00001 0.00002 0.00011 D121 3.13163 0.00000 0.00014 0.00000 0.00014 3.13177 D122 0.00057 0.00000 0.00015 -0.00002 0.00013 0.00070 D123 -0.00883 0.00000 0.00011 -0.00002 0.00009 -0.00875 D124 -3.13989 0.00000 0.00011 -0.00004 0.00008 -3.13982 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003006 0.000006 NO RMS Displacement 0.000580 0.000004 NO Predicted change in Energy=-3.417462D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992958 7.927434 6.677043 2 9 0 -2.007177 10.812356 2.835772 3 9 0 2.411744 9.469733 -0.000326 4 8 0 1.072939 8.393352 4.470967 5 7 0 1.117374 11.169438 5.084581 6 7 0 2.151718 10.906162 5.915049 7 7 0 2.700100 12.550298 4.462668 8 7 0 -0.511354 7.358203 6.486146 9 7 0 3.789787 4.282288 11.978801 10 6 0 3.071668 11.758755 5.503570 11 6 0 1.464499 12.144953 4.227423 12 6 0 -0.104845 10.396028 5.145312 13 6 0 -0.064518 9.168976 4.193333 14 6 0 -1.365216 8.319373 4.372053 15 6 0 -1.373734 7.104181 3.433417 16 6 0 -1.499371 7.859215 5.800236 17 6 0 -2.209293 7.235516 8.040384 18 6 0 -0.890939 7.007101 7.765241 19 6 0 2.997865 4.744567 11.268575 20 6 0 0.109709 6.429092 8.681363 21 6 0 -0.108449 6.398529 10.064168 22 6 0 0.832770 5.843760 10.916359 23 6 0 2.017545 5.316455 10.389701 24 6 0 2.251395 5.349274 9.010636 25 6 0 1.300710 5.902856 8.167380 26 6 0 0.062338 9.652451 2.751287 27 6 0 1.187838 9.325607 1.996992 28 6 0 1.313033 9.799904 0.701441 29 6 0 0.352645 10.600489 0.105786 30 6 0 -0.775861 10.932732 0.846917 31 6 0 -0.899436 10.457828 2.141329 32 1 0 4.042688 11.815943 5.974800 33 1 0 0.795224 12.524381 3.468788 34 1 0 0.904883 7.946647 5.320312 35 1 0 -2.219835 8.956950 4.135754 36 1 0 -2.757817 7.021834 8.945582 37 1 0 -1.011698 6.825562 10.485720 38 1 0 0.658126 5.825545 11.985904 39 1 0 3.170193 4.940899 8.605603 40 1 0 1.475595 5.924593 7.098237 41 1 0 1.961198 8.705603 2.429941 42 1 0 0.485083 10.954053 -0.909444 43 1 0 -1.559241 11.555986 0.432678 44 1 0 -0.946105 11.045150 4.900700 45 1 0 -0.210326 10.061248 6.177587 46 1 0 -0.494542 6.482297 3.614554 47 1 0 -2.270331 6.502792 3.599784 48 1 0 -1.364982 7.426619 2.389854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904070 0.000000 3 F 8.727929 5.419681 0.000000 4 O 4.649234 4.244120 4.789932 0.000000 5 N 5.471870 3.866196 5.515493 2.843440 0.000000 6 N 5.993426 5.175630 6.092832 3.092467 1.352353 7 N 7.660629 5.275006 5.430593 4.464070 2.190564 8 N 2.553200 5.243462 7.421413 2.764501 4.375232 9 N 9.348870 12.642847 13.126617 8.980517 10.104697 10 C 7.268821 5.814421 5.997332 4.048102 2.083774 11 C 6.607347 3.970522 5.091948 3.779834 1.344189 12 C 4.096506 3.020955 5.802484 2.419221 1.447643 13 C 4.035593 2.884023 4.879457 1.404451 2.488582 14 C 2.848884 2.997872 5.891218 2.441282 3.846274 15 C 3.717626 3.809067 5.631720 2.953757 5.045620 16 C 1.733277 4.215086 7.178934 2.944323 4.279847 17 C 1.718016 6.318435 9.539325 4.985416 5.939632 18 C 2.539620 6.326580 8.790693 4.078081 5.342687 19 C 8.191628 11.531725 12.233514 7.951506 9.113562 20 C 3.986085 7.606914 9.482435 4.744846 6.035156 21 C 4.704312 8.679674 10.820245 6.054659 7.004320 22 C 6.078626 9.901926 11.610980 6.935502 7.902752 23 C 6.760635 10.171782 11.196328 6.737284 7.950599 24 C 6.292520 9.279528 9.909658 5.591401 7.111555 25 C 4.975500 7.966890 8.981560 4.462949 6.105256 26 C 5.265177 2.373901 3.622770 2.358802 2.976342 27 C 6.429372 3.622443 2.346912 2.646290 3.596927 28 C 7.599706 4.074828 1.344862 4.030553 4.596283 29 C 7.843450 3.614758 2.351543 4.944197 5.069212 30 C 6.923707 2.342258 3.608186 4.795858 4.647383 31 C 5.599860 1.354633 4.065332 3.685042 3.638219 32 H 8.069323 6.889234 6.623202 4.774416 3.125367 33 H 6.765733 3.344427 4.896811 4.259917 2.133175 34 H 4.127258 4.781769 5.735817 0.974256 3.238380 35 H 2.848820 2.275458 6.230700 3.357436 4.114893 36 H 2.453909 7.229197 10.618184 6.047970 6.864915 37 H 4.432328 8.683732 11.343224 6.555984 7.250828 38 H 6.777341 10.756255 12.650098 7.952357 8.740501 39 H 7.114996 9.724717 9.754363 5.780408 7.443545 40 H 4.914951 7.361286 7.989618 3.627596 5.629524 41 H 6.571689 4.511220 2.587099 2.247730 3.718822 42 H 8.877611 4.500898 2.596483 5.987619 6.031129 43 H 7.363018 2.555091 4.506514 5.765275 5.380882 44 H 4.131000 2.333237 6.146311 3.360542 2.075380 45 H 3.541986 3.867889 6.737340 2.709465 2.045858 46 H 4.208247 4.652309 5.517121 2.615831 5.169966 47 H 3.467178 4.384667 6.609490 3.938354 5.954726 48 H 4.613146 3.474834 4.914360 3.347993 5.237589 6 7 8 9 10 6 N 0.000000 7 N 2.261264 0.000000 8 N 4.472820 6.431621 0.000000 9 N 9.128421 11.226739 7.624325 0.000000 10 C 1.320053 1.359441 5.759198 9.916747 0.000000 11 C 2.203395 1.321496 5.649673 11.283276 2.088227 12 C 2.438197 3.602027 3.345365 9.962056 3.474998 13 C 3.300579 4.375956 2.955597 9.967393 4.273095 14 C 4.630458 5.868196 2.474332 10.036670 5.726746 15 C 5.748249 6.878639 3.182355 10.375386 6.761080 16 C 4.756839 6.436684 1.302945 8.885059 6.015714 17 C 6.083511 8.071499 2.305147 7.760261 7.401599 18 C 5.280497 7.384414 1.379652 6.862062 6.587535 19 C 8.206185 10.360428 6.482078 1.159855 9.079624 20 C 5.645037 7.872526 2.463320 5.387471 6.875818 21 C 6.530107 8.781174 3.726331 4.831205 7.722967 22 C 7.237447 9.492876 4.871036 3.508694 8.324549 23 C 7.161379 9.376784 5.079547 2.595300 8.154059 24 C 6.361729 8.528780 4.247543 3.509290 7.352129 25 C 5.552502 7.737678 2.868476 4.832047 6.672610 26 C 3.993331 4.275994 4.420619 11.308384 4.589951 27 C 4.333404 4.331873 5.187527 11.482235 4.665310 28 C 5.395267 4.861630 6.538586 12.796767 5.476343 29 C 6.089141 5.319278 7.208877 13.881719 6.153921 30 C 5.852981 5.269960 6.681926 13.747451 6.096738 31 C 4.873551 4.766938 5.351236 12.526052 5.363464 32 H 2.099295 2.151363 6.393138 9.636802 1.080836 33 H 3.231547 2.148725 6.123805 12.219649 3.147812 34 H 3.266043 5.015173 1.926438 8.129310 4.388703 35 H 5.106446 6.101211 3.316511 10.930756 6.141746 36 H 6.955262 8.969352 3.347920 7.718592 8.262491 37 H 6.895617 9.100945 4.065789 5.634874 8.113698 38 H 8.055977 10.295195 5.827869 3.491274 9.113112 39 H 6.622744 8.676857 4.887662 3.492296 7.491026 40 H 5.164602 7.235026 2.525442 5.645578 6.255227 41 H 4.126104 4.411307 4.937793 10.681301 4.472368 42 H 7.025216 6.026100 8.283585 14.884233 6.961661 43 H 6.652058 5.947391 7.440694 14.657140 6.870254 44 H 3.262625 3.968897 4.036859 10.874948 4.124946 45 H 2.522311 4.196057 2.737203 9.113252 3.755970 46 H 5.644958 6.909824 3.002255 9.651743 6.642835 47 H 6.656173 7.875410 3.486663 10.576559 7.732174 48 H 6.074652 6.861015 4.184850 11.331653 6.938768 11 12 13 14 15 11 C 0.000000 12 C 2.522717 0.000000 13 C 3.345967 1.553559 0.000000 14 C 4.760595 2.549306 1.563836 0.000000 15 C 5.839127 3.921342 2.560253 1.535514 0.000000 16 C 5.442960 2.968004 2.521193 1.506469 2.487507 17 C 7.220664 4.774828 4.810211 3.917124 4.683967 18 C 6.667965 4.355088 4.256195 3.668885 4.359726 19 C 10.329315 8.891579 8.888906 8.909419 9.277303 20 C 7.371845 5.318484 5.261153 4.931402 5.495206 21 C 8.340452 6.338388 6.491842 6.137530 6.787175 22 C 9.211188 7.409943 7.553891 7.334013 7.902642 23 C 9.214549 7.603303 7.587614 7.528126 7.942709 24 C 8.347429 6.779552 6.569626 6.589220 6.879435 25 C 7.383350 5.594379 5.322071 5.229840 5.568324 26 C 3.218323 2.512412 1.526217 2.538088 3.003546 27 C 3.605562 3.567737 2.533148 3.629257 3.682350 28 C 4.237304 4.702523 3.806445 4.778952 4.685012 29 C 4.539767 5.064378 4.351011 5.133768 5.126177 30 C 4.232791 4.383436 3.849070 4.427592 4.658888 31 C 3.575803 3.107910 2.562996 3.125071 3.625107 32 H 3.131873 4.461641 5.200885 6.636281 7.615573 33 H 1.080473 2.854950 3.538766 4.813053 5.838167 34 H 4.374168 2.655117 1.924554 2.488267 3.076072 35 H 4.872996 2.750152 2.166486 1.092115 2.154511 36 H 8.144650 5.732844 5.869237 4.953798 5.683874 37 H 8.578680 6.487724 6.781067 6.303441 7.067083 38 H 10.038883 8.262272 8.510282 8.263402 8.883039 39 H 8.600944 7.242784 6.914341 7.064487 7.216548 40 H 6.850881 5.128883 4.619139 4.608391 4.789678 41 H 3.912388 3.807796 2.725397 3.871176 3.833183 42 H 5.363292 6.108966 5.433865 6.185414 6.094026 43 H 4.887738 5.066526 4.698354 5.102154 5.371910 44 H 2.733839 1.090373 2.190341 2.808021 4.226940 45 H 3.309079 1.090320 2.180522 2.761857 4.198599 46 H 6.023216 4.220471 2.781753 2.169500 1.092030 47 H 6.795357 4.715429 3.510904 2.171543 1.092352 48 H 5.800457 4.242391 2.824809 2.173964 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226552 1.365992 0.000000 19 C 7.734915 6.613663 5.702211 0.000000 20 C 3.596566 2.537508 1.474677 4.227616 0.000000 21 C 4.716925 3.034764 2.503541 3.719594 1.400241 22 C 5.972911 4.411617 3.775458 2.453552 2.420876 23 C 6.316448 5.202715 4.266774 1.435445 2.792171 24 C 5.538476 4.939335 3.764792 2.453809 2.421001 25 C 4.155859 3.756625 2.486845 3.720132 1.399852 26 C 3.866616 6.243111 5.748595 10.259086 6.749674 27 C 4.882218 7.240964 6.555110 10.498780 7.364304 28 C 6.137882 8.534808 7.909140 11.834670 8.745828 29 C 6.585690 8.991353 8.551385 12.880096 9.539397 30 C 5.874125 8.214019 7.955314 12.694304 9.079953 31 C 4.527727 6.848202 6.598179 11.451503 7.747331 32 H 6.811797 8.020861 7.118378 8.894947 7.198053 33 H 5.697770 7.609120 7.193262 11.234492 8.049435 34 H 2.453245 4.195544 3.175752 7.072180 3.772524 35 H 2.120045 4.267268 4.329093 9.790082 5.699070 36 H 3.489713 1.079779 2.208768 6.611363 2.940045 37 H 4.822864 2.753536 2.729202 4.584757 2.161121 38 H 6.859526 5.077129 4.648621 2.675341 3.403677 39 H 6.179926 5.875679 4.633378 2.675755 3.403971 40 H 3.778623 4.023004 2.686485 4.593635 2.150919 41 H 4.904161 7.143614 6.283710 9.740941 6.905852 42 H 7.650874 10.059155 9.629227 13.898775 10.611303 43 H 6.517697 8.773039 8.654793 13.585997 9.854503 44 H 3.356404 5.095741 4.951210 9.787854 6.059385 45 H 2.579337 3.930731 3.508802 8.029804 4.423107 46 H 2.771785 4.805796 4.202469 8.590731 5.102990 47 H 2.697453 4.501060 4.416795 9.468664 5.611815 48 H 3.440334 5.716456 5.412531 10.249855 6.538567 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407636 1.399683 0.000000 24 C 2.789217 2.426684 1.399137 0.000000 25 C 2.414379 2.789148 2.407578 1.386123 0.000000 26 C 8.005961 9.042572 8.998282 7.904983 6.702767 27 C 8.679140 9.581463 9.338055 8.132255 7.057028 28 C 10.062336 10.964774 10.698599 9.472663 8.421839 29 C 10.818431 11.820554 11.681259 10.510797 9.378480 30 C 10.293792 11.396447 11.419738 10.343384 9.121457 31 C 8.937278 10.064359 10.147814 9.122085 7.867763 32 H 7.956334 8.389848 8.113933 7.364974 6.876805 33 H 9.046641 10.004920 10.067140 9.182302 8.134917 34 H 5.091923 5.978552 5.818474 4.709345 3.526975 35 H 6.793347 8.061449 8.385729 7.534699 6.162445 36 H 2.942600 4.261941 5.272370 5.281467 4.281279 37 H 1.084399 2.133412 3.385696 3.873380 3.401958 38 H 2.146862 1.083862 2.157558 3.408454 3.872985 39 H 3.873189 3.408563 2.156999 1.083979 2.147642 40 H 3.395667 3.872701 3.390763 2.142458 1.083569 41 H 8.239384 9.026782 8.651432 7.392881 6.419489 42 H 11.896438 12.887420 12.720127 11.530021 10.419624 43 H 11.021332 12.176158 12.282811 11.252803 9.998140 44 H 6.996725 8.149050 8.469375 7.717421 6.493270 45 H 5.341479 6.428936 6.724461 6.024029 4.851260 46 H 6.461703 7.448882 7.319316 6.159676 4.928174 47 H 6.817101 7.974700 8.117650 7.145203 5.828824 48 H 7.844165 8.946331 8.938223 7.824851 6.542749 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405795 1.385310 0.000000 29 C 2.825195 2.428895 1.384950 0.000000 30 C 2.443015 2.785971 2.380744 1.390391 0.000000 31 C 1.394879 2.378964 2.720508 2.394054 1.384308 32 H 5.560119 5.493168 6.270864 7.038399 7.091802 33 H 3.049575 3.542949 3.917794 3.899618 3.446138 34 H 3.196802 3.609161 4.993507 5.877000 5.634968 35 H 2.758403 4.040105 4.998624 5.055643 4.099418 36 H 7.296760 8.316156 9.604965 10.031139 9.209324 37 H 8.304596 9.118480 10.487287 11.128995 10.480028 38 H 10.013907 10.597612 11.981800 12.807443 12.337613 39 H 8.132066 8.174908 9.462280 10.593225 10.567432 40 H 5.898322 6.137785 7.480873 8.486424 8.320428 41 H 2.146032 1.081636 2.146002 3.402901 3.867501 42 H 3.908175 3.404860 2.147676 1.083161 2.162229 43 H 3.410118 3.868864 3.377280 2.162208 1.083385 44 H 2.752552 3.992751 4.928298 4.987552 4.058914 45 H 3.461358 4.469162 5.690088 6.121641 5.430963 46 H 3.332450 3.678494 4.770752 5.476193 5.248364 47 H 4.010193 4.743011 5.666731 5.989921 5.425503 48 H 2.668746 3.205836 3.956638 4.270909 3.875635 31 32 33 34 35 31 C 0.000000 32 H 6.400356 0.000000 33 H 2.984067 4.162691 0.000000 34 H 4.434809 5.024503 4.939212 0.000000 35 H 2.823796 7.125667 4.718261 3.491096 0.000000 36 H 7.845858 8.834925 8.537997 5.235765 5.212345 37 H 9.101363 8.414221 9.218396 5.622415 6.806208 38 H 10.990891 9.136383 10.836718 6.999291 8.928225 39 H 9.422591 7.412732 9.462375 4.995927 8.072213 40 H 7.124741 6.523809 7.562606 2.752351 5.623851 41 H 3.367019 5.154885 4.125744 3.169552 4.522611 42 H 3.386790 7.796936 4.661656 6.930409 6.062922 43 H 2.135599 7.884434 3.962229 6.556538 4.572105 44 H 2.821569 5.160994 2.696427 3.633587 2.562833 45 H 4.113822 4.605236 3.796807 2.539715 3.070291 46 H 4.259012 7.389519 6.179929 2.648079 3.061404 47 H 4.432692 8.586296 6.758278 3.889334 2.512510 48 H 3.076805 7.833319 5.640724 3.743033 2.474036 36 37 38 39 40 36 H 0.000000 37 H 2.336553 0.000000 38 H 4.726874 2.457417 0.000000 39 H 6.291835 4.957318 4.303430 0.000000 40 H 4.747462 4.298070 4.956546 2.472138 0.000000 41 H 8.219353 8.790235 10.065245 7.333039 5.455531 42 H 11.095056 12.212065 13.878816 11.571687 9.507867 43 H 9.719292 11.123864 13.085553 11.529251 9.238641 44 H 5.985854 7.000119 8.945275 8.242093 6.075682 45 H 4.836274 5.447189 7.240990 6.598571 4.560904 46 H 5.816646 6.899145 8.475816 6.380969 4.040857 47 H 5.393014 7.007456 8.908509 7.556258 5.158047 48 H 6.714268 8.125830 9.936829 8.085923 5.700336 41 42 43 44 45 41 H 0.000000 42 H 4.287882 0.000000 43 H 4.950478 2.518507 0.000000 44 H 4.475549 5.984511 4.538734 0.000000 45 H 4.538518 7.176817 6.087511 1.771969 0.000000 46 H 3.518104 6.436057 6.082782 4.762112 4.411215 47 H 4.911899 6.909353 6.005912 4.907034 4.852969 48 H 3.563830 5.172127 4.573833 4.424203 4.756198 46 47 48 46 H 0.000000 47 H 1.775969 0.000000 48 H 1.774627 1.771170 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319188 0.0729755 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4878331885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4453768821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000595 -0.000014 0.000029 Rot= 1.000000 0.000001 0.000006 -0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3670 3559. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3670 3559. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002970 0.000003187 0.000001336 2 9 0.000001833 0.000001387 0.000000832 3 9 0.000000685 -0.000000511 -0.000001408 4 8 0.000005354 0.000001569 -0.000005004 5 7 0.000006159 0.000000519 0.000001613 6 7 0.000004311 -0.000004497 0.000002618 7 7 0.000003377 -0.000002025 0.000000091 8 7 -0.000007158 0.000001554 0.000007004 9 7 -0.000001454 -0.000004727 -0.000003124 10 6 -0.000001672 -0.000001058 -0.000000094 11 6 -0.000000630 -0.000001888 -0.000002879 12 6 -0.000001882 -0.000000077 0.000000391 13 6 0.000001721 0.000000832 0.000002062 14 6 0.000000804 0.000002809 0.000000798 15 6 -0.000003697 0.000001385 -0.000001150 16 6 -0.000002024 -0.000001245 0.000000821 17 6 0.000000206 -0.000000382 0.000002998 18 6 -0.000000164 -0.000000294 -0.000001775 19 6 0.000001220 0.000002268 -0.000000747 20 6 -0.000001885 0.000000537 -0.000001055 21 6 0.000000459 -0.000001497 0.000002865 22 6 -0.000001561 -0.000000454 0.000000440 23 6 0.000000005 -0.000005421 -0.000000887 24 6 -0.000000928 -0.000001501 -0.000003195 25 6 0.000003361 -0.000000875 -0.000002001 26 6 0.000002943 -0.000000559 -0.000000453 27 6 -0.000001375 -0.000000241 0.000000765 28 6 -0.000003762 -0.000000996 0.000001650 29 6 0.000001059 -0.000000209 -0.000003162 30 6 -0.000000891 0.000001305 0.000001673 31 6 -0.000003093 0.000001367 0.000002467 32 1 0.000000981 -0.000002637 -0.000001132 33 1 0.000000260 0.000002556 -0.000001487 34 1 -0.000003174 0.000001046 -0.000001189 35 1 -0.000000661 0.000001432 0.000000981 36 1 0.000000941 0.000001466 0.000000735 37 1 0.000001313 0.000000068 0.000001574 38 1 0.000000383 -0.000000331 -0.000000231 39 1 -0.000000018 -0.000002979 -0.000002738 40 1 -0.000000249 -0.000002087 0.000000023 41 1 -0.000001926 -0.000000127 -0.000000500 42 1 -0.000000756 0.000001866 0.000000542 43 1 -0.000000508 0.000002970 0.000001402 44 1 0.000001784 0.000000209 0.000001029 45 1 0.000002366 0.000002083 -0.000002024 46 1 -0.000001799 0.000001273 0.000000149 47 1 -0.000001175 0.000002420 0.000000480 48 1 -0.000002056 0.000000510 -0.000001103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007158 RMS 0.000002148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009066 RMS 0.000001585 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 DE= -3.22D-08 DEPred=-3.42D-08 R= 9.43D-01 Trust test= 9.43D-01 RLast= 1.82D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00087 0.00116 0.00176 0.00395 Eigenvalues --- 0.00413 0.00638 0.00765 0.00902 0.00904 Eigenvalues --- 0.01301 0.01454 0.01486 0.01676 0.01845 Eigenvalues --- 0.01855 0.01961 0.01985 0.02035 0.02077 Eigenvalues --- 0.02110 0.02170 0.02179 0.02211 0.02244 Eigenvalues --- 0.02274 0.02344 0.02403 0.02512 0.02575 Eigenvalues --- 0.02702 0.02892 0.03014 0.03700 0.04051 Eigenvalues --- 0.04449 0.04518 0.04870 0.05202 0.05449 Eigenvalues --- 0.05591 0.05760 0.05800 0.06361 0.06877 Eigenvalues --- 0.07469 0.07673 0.08376 0.08758 0.10313 Eigenvalues --- 0.11276 0.11393 0.13258 0.14033 0.14258 Eigenvalues --- 0.14725 0.14885 0.15143 0.15234 0.15720 Eigenvalues --- 0.15833 0.15873 0.15958 0.16219 0.16626 Eigenvalues --- 0.17163 0.17508 0.18181 0.19570 0.19758 Eigenvalues --- 0.20278 0.20684 0.21419 0.21514 0.21917 Eigenvalues --- 0.22498 0.22504 0.22808 0.23111 0.23710 Eigenvalues --- 0.24140 0.24916 0.24994 0.25567 0.26870 Eigenvalues --- 0.27323 0.28161 0.28567 0.29579 0.30075 Eigenvalues --- 0.31327 0.32031 0.32425 0.33484 0.33800 Eigenvalues --- 0.34179 0.34437 0.34454 0.34639 0.34898 Eigenvalues --- 0.34961 0.35313 0.35365 0.35489 0.35523 Eigenvalues --- 0.35545 0.35630 0.35876 0.36091 0.36229 Eigenvalues --- 0.36453 0.37350 0.38589 0.39150 0.39615 Eigenvalues --- 0.40251 0.40743 0.42183 0.43211 0.43652 Eigenvalues --- 0.44504 0.45610 0.45975 0.46328 0.46681 Eigenvalues --- 0.47984 0.48764 0.48856 0.49449 0.49876 Eigenvalues --- 0.51643 0.51894 0.53567 0.54372 0.58492 Eigenvalues --- 0.60587 0.66126 1.24846 Eigenvalue 1 is 2.21D-08 Eigenvector: D73 D54 D56 D57 D59 1 0.26573 -0.24093 -0.23589 -0.23394 -0.22889 D60 D55 D62 D58 D75 1 -0.22645 -0.22191 -0.22140 -0.21492 0.20831 En-DIIS/RFO-DIIS IScMMF= 0 using points: 158 157 156 155 154 RFO step: Lambda=-1.15942205D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.03419 0.00512 0.95966 0.01201 -0.01098 Iteration 1 RMS(Cart)= 0.00010611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00001 0.00001 3.27543 R2 3.24658 0.00000 0.00001 -0.00001 0.00000 3.24658 R3 2.55989 0.00000 0.00000 -0.00001 -0.00001 2.55988 R4 2.54142 0.00000 0.00001 0.00001 0.00001 2.54143 R5 2.65403 0.00000 0.00000 0.00002 0.00002 2.65405 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00001 0.00002 2.55559 R8 2.54015 0.00000 0.00000 0.00001 0.00001 2.54016 R9 2.73565 0.00000 0.00000 0.00001 0.00001 2.73566 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 -0.00001 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00001 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 -0.00001 0.00000 -0.00001 2.60715 R15 2.19181 0.00000 0.00000 0.00001 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 -0.00001 2.04248 R17 2.04180 0.00000 0.00001 0.00001 0.00002 2.04182 R18 2.93580 0.00000 -0.00001 -0.00001 -0.00002 2.93578 R19 2.06051 0.00000 0.00000 0.00001 0.00000 2.06051 R20 2.06041 0.00000 -0.00001 -0.00001 -0.00002 2.06039 R21 2.95522 0.00001 0.00001 0.00000 0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00001 -0.00001 0.00000 2.90170 R24 2.84681 0.00001 0.00002 0.00001 0.00003 2.84684 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06425 0.00000 0.00000 0.00000 -0.00001 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 0.00000 -0.00002 -0.00002 2.71257 R33 2.64607 0.00000 0.00001 0.00001 0.00002 2.64609 R34 2.64534 0.00000 0.00001 0.00000 0.00001 2.64535 R35 2.61841 0.00000 0.00000 0.00000 -0.00001 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64398 0.00000 0.00000 -0.00001 -0.00001 2.64398 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04842 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00001 0.00001 2.61786 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 -0.00001 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56331 0.00000 0.00001 0.00000 0.00001 1.56332 A2 1.86069 -0.00001 -0.00002 0.00000 -0.00002 1.86067 A3 1.91278 0.00000 0.00001 -0.00001 0.00000 1.91279 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25558 0.00000 -0.00001 0.00000 0.00000 2.25557 A6 1.78837 0.00000 -0.00001 0.00000 -0.00001 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95766 0.00001 0.00002 -0.00001 0.00001 1.95767 A9 2.00894 0.00000 0.00001 0.00001 0.00001 2.00895 A10 2.12277 0.00000 -0.00001 -0.00001 -0.00002 2.12275 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92895 0.00000 -0.00001 0.00001 0.00000 1.92895 A13 2.14435 0.00000 0.00001 0.00000 0.00001 2.14436 A14 2.20986 0.00000 0.00000 0.00000 -0.00001 2.20985 A15 1.95449 0.00000 0.00000 -0.00002 -0.00002 1.95447 A16 1.90067 0.00000 0.00001 0.00002 0.00002 1.90070 A17 1.86026 0.00000 -0.00001 0.00000 -0.00002 1.86024 A18 1.93132 0.00000 0.00000 0.00001 0.00001 1.93133 A19 1.91787 0.00000 0.00000 -0.00001 0.00000 1.91786 A20 1.89710 0.00000 0.00000 0.00001 0.00001 1.89711 A21 1.91355 0.00000 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2.09845 0.00000 0.00000 0.00001 0.00001 2.09847 A60 2.08790 0.00000 0.00000 -0.00001 -0.00001 2.08789 A61 2.09570 0.00000 0.00000 0.00001 0.00001 2.09571 A62 2.09959 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00001 0.00001 2.10633 A64 2.08525 0.00000 0.00001 0.00000 0.00001 2.08526 A65 2.09159 0.00000 -0.00001 -0.00001 -0.00002 2.09158 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 -0.00001 2.06892 A73 2.07603 0.00000 0.00000 0.00001 0.00001 2.07604 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 -0.00001 0.00000 -0.00001 2.06202 A76 2.10252 0.00000 0.00001 0.00000 0.00001 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 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0.00003 -0.02883 D49 -3.13855 0.00000 0.00004 -0.00001 0.00003 -3.13853 D50 2.04340 0.00000 0.00001 -0.00001 0.00000 2.04340 D51 -1.06630 0.00000 0.00003 -0.00003 0.00001 -1.06630 D52 -2.13106 0.00000 0.00000 0.00001 0.00001 -2.13106 D53 1.04242 0.00000 0.00002 -0.00001 0.00001 1.04243 D54 1.00704 0.00000 -0.00004 -0.00007 -0.00011 1.00694 D55 3.10353 0.00000 -0.00004 -0.00006 -0.00011 3.10342 D56 -1.08913 0.00000 -0.00004 -0.00007 -0.00010 -1.08924 D57 -1.13152 0.00000 -0.00006 -0.00007 -0.00013 -1.13165 D58 0.96497 0.00000 -0.00007 -0.00006 -0.00013 0.96483 D59 3.05549 0.00000 -0.00006 -0.00007 -0.00013 3.05536 D60 3.08502 0.00000 -0.00005 -0.00006 -0.00011 3.08491 D61 -1.10168 0.00000 -0.00006 -0.00005 -0.00011 -1.10179 D62 0.98884 0.00000 -0.00005 -0.00006 -0.00011 0.98873 D63 2.36979 0.00000 -0.00010 0.00003 -0.00007 2.36971 D64 -0.78740 0.00000 -0.00009 0.00002 -0.00007 -0.78747 D65 -1.76449 0.00000 -0.00009 0.00003 -0.00006 -1.76455 D66 1.36151 0.00000 -0.00007 0.00002 -0.00005 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0.00001 0.00175 D104 3.13857 0.00000 0.00000 0.00001 0.00001 3.13858 D105 -0.02214 0.00000 -0.00003 0.00004 0.00001 -0.02213 D106 3.10875 0.00000 -0.00005 0.00000 -0.00005 3.10870 D107 -3.13279 0.00000 -0.00001 0.00002 0.00001 -3.13278 D108 -0.00191 0.00000 -0.00003 -0.00002 -0.00005 -0.00196 D109 3.13920 0.00000 -0.00002 -0.00001 -0.00003 3.13917 D110 -0.00043 0.00000 0.00001 0.00002 0.00003 -0.00040 D111 0.00240 0.00000 -0.00001 -0.00003 -0.00003 0.00237 D112 -3.13723 0.00000 0.00002 0.00001 0.00003 -3.13720 D113 -3.14044 0.00000 0.00001 0.00002 0.00003 -3.14041 D114 0.00063 0.00000 -0.00001 0.00000 -0.00002 0.00061 D115 -0.00082 0.00000 -0.00001 -0.00002 -0.00003 -0.00085 D116 3.14025 0.00000 -0.00004 -0.00004 -0.00008 3.14017 D117 0.00068 0.00000 0.00000 -0.00001 -0.00001 0.00067 D118 3.14118 0.00000 -0.00002 -0.00002 -0.00003 3.14114 D119 -3.14038 0.00000 0.00003 0.00001 0.00004 -3.14034 D120 0.00011 0.00000 0.00001 0.00000 0.00002 0.00013 D121 3.13177 0.00000 0.00000 -0.00001 -0.00001 3.13176 D122 0.00070 0.00000 0.00002 0.00003 0.00005 0.00075 D123 -0.00875 0.00000 0.00002 -0.00001 0.00001 -0.00874 D124 -3.13982 0.00000 0.00004 0.00004 0.00007 -3.13974 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000570 0.000006 NO RMS Displacement 0.000106 0.000004 NO Predicted change in Energy=-1.680268D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992911 7.927545 6.677129 2 9 0 -2.007188 10.812325 2.835721 3 9 0 2.411799 9.469736 -0.000300 4 8 0 1.072995 8.393459 4.470987 5 7 0 1.117334 11.169523 5.084491 6 7 0 2.151702 10.906287 5.914956 7 7 0 2.700047 12.550362 4.462479 8 7 0 -0.511339 7.358203 6.486222 9 7 0 3.789650 4.281986 11.978812 10 6 0 3.071634 11.758869 5.503408 11 6 0 1.464440 12.144999 4.227275 12 6 0 -0.104875 10.396093 5.145267 13 6 0 -0.064512 9.169021 4.193334 14 6 0 -1.365187 8.319381 4.372096 15 6 0 -1.373690 7.104179 3.433477 16 6 0 -1.499334 7.859246 5.800302 17 6 0 -2.209275 7.235589 8.040466 18 6 0 -0.890933 7.007118 7.765312 19 6 0 2.997808 4.744412 11.268588 20 6 0 0.109704 6.429063 8.681422 21 6 0 -0.108492 6.398382 10.064227 22 6 0 0.832725 5.843589 10.916400 23 6 0 2.017528 5.316354 10.389724 24 6 0 2.251417 5.349268 9.010671 25 6 0 1.300739 5.902894 8.167434 26 6 0 0.062338 9.652454 2.751275 27 6 0 1.187849 9.325611 1.996997 28 6 0 1.313051 9.799881 0.701433 29 6 0 0.352673 10.600464 0.105761 30 6 0 -0.775847 10.932704 0.846881 31 6 0 -0.899449 10.457794 2.141286 32 1 0 4.042671 11.816052 5.974592 33 1 0 0.795139 12.524418 3.468645 34 1 0 0.904922 7.946724 5.320313 35 1 0 -2.219828 8.956922 4.135790 36 1 0 -2.757810 7.021931 8.945661 37 1 0 -1.011756 6.825353 10.485805 38 1 0 0.658054 5.825311 11.985938 39 1 0 3.170228 4.940936 8.605624 40 1 0 1.475647 5.924674 7.098298 41 1 0 1.961215 8.705630 2.429969 42 1 0 0.485141 10.954069 -0.909451 43 1 0 -1.559207 11.555982 0.432643 44 1 0 -0.946168 11.045177 4.900663 45 1 0 -0.210305 10.061338 6.177548 46 1 0 -0.494418 6.482383 3.614534 47 1 0 -2.270211 6.502712 3.599948 48 1 0 -1.365077 7.426603 2.389907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904083 0.000000 3 F 8.727961 5.419686 0.000000 4 O 4.649272 4.244117 4.789903 0.000000 5 N 5.471840 3.866161 5.515434 2.843393 0.000000 6 N 5.993402 5.175605 6.092748 3.092404 1.352361 7 N 7.660606 5.274957 5.430445 4.463991 2.190569 8 N 2.553193 5.243538 7.421474 2.764605 4.375339 9 N 9.348855 12.642974 13.126704 8.980639 10.105003 10 C 7.268795 5.814373 5.997192 4.048016 2.083772 11 C 6.607321 3.970471 5.091848 3.779773 1.344194 12 C 4.096472 3.020935 5.802469 2.419209 1.447647 13 C 4.035595 2.884016 4.879458 1.404461 2.488560 14 C 2.848895 2.997896 5.891246 2.441310 3.846261 15 C 3.717672 3.809066 5.631751 2.953800 5.045599 16 C 1.733281 4.215132 7.178971 2.944374 4.279868 17 C 1.718015 6.318485 9.539374 4.985492 5.939692 18 C 2.539614 6.326650 8.790749 4.078178 5.342804 19 C 8.191614 11.531817 12.233558 7.951593 9.113796 20 C 3.986083 7.607000 9.482491 4.744949 6.035328 21 C 4.704322 8.679818 10.820341 6.054798 7.004584 22 C 6.078633 9.902061 11.611062 6.935627 7.903020 23 C 6.760635 10.171874 11.196367 6.737372 7.950813 24 C 6.292528 9.279586 9.909671 5.591468 7.111708 25 C 4.975505 7.966935 8.981575 4.463015 6.105371 26 C 5.265187 2.373893 3.622777 2.358793 2.976309 27 C 6.429384 3.622435 2.346918 2.646266 3.596888 28 C 7.599730 4.074826 1.344869 4.030532 4.596240 29 C 7.843488 3.614762 2.351552 4.944181 5.069151 30 C 6.923738 2.342259 3.608195 4.795844 4.647318 31 C 5.599877 1.354628 4.065343 3.685040 3.638191 32 H 8.069292 6.889178 6.623011 4.774301 3.125360 33 H 6.765718 3.344381 4.896759 4.259896 2.133193 34 H 4.127278 4.781763 5.735779 0.974256 3.238389 35 H 2.848803 2.275504 6.230746 3.357459 4.114886 36 H 2.453904 7.229239 10.618231 6.048046 6.864976 37 H 4.432360 8.683930 11.343364 6.556156 7.251140 38 H 6.777343 10.756407 12.650192 7.952487 8.740795 39 H 7.114999 9.724743 9.754341 5.780444 7.443658 40 H 4.914966 7.361307 7.989614 3.627642 5.629586 41 H 6.571693 4.511211 2.587101 2.247697 3.718789 42 H 8.877662 4.500900 2.596500 5.987604 6.031039 43 H 7.363061 2.555091 4.506523 5.765263 5.380791 44 H 4.130935 2.333232 6.146332 3.360543 2.075402 45 H 3.541971 3.867891 6.737301 2.709433 2.045842 46 H 4.208378 4.652249 5.517010 2.615818 5.169894 47 H 3.467201 4.384745 6.609556 3.938357 5.954700 48 H 4.613139 3.474791 4.914497 3.348118 5.237614 6 7 8 9 10 6 N 0.000000 7 N 2.261272 0.000000 8 N 4.472923 6.431722 0.000000 9 N 9.128778 11.227134 7.624314 0.000000 10 C 1.320054 1.359438 5.759295 9.917166 0.000000 11 C 2.203407 1.321501 5.649776 11.283612 2.088225 12 C 2.438208 3.602036 3.345467 9.962277 3.475001 13 C 3.300558 4.375922 2.955682 9.967515 4.273057 14 C 4.630444 5.868176 2.474359 10.036685 5.726720 15 C 5.748230 6.878596 3.182362 10.375336 6.761039 16 C 4.756856 6.436703 1.302945 8.885051 6.015726 17 C 6.083579 8.071570 2.305145 7.760248 7.401670 18 C 5.280622 7.384537 1.379646 6.862054 6.587661 19 C 8.206460 10.360726 6.482055 1.159858 9.079943 20 C 5.645231 7.872716 2.463310 5.387460 6.876019 21 C 6.530401 8.781476 3.726347 4.831178 7.723283 22 C 7.237752 9.493196 4.871041 3.508665 8.324886 23 C 7.161628 9.377043 5.079532 2.595290 8.154338 24 C 6.361907 8.528955 4.247527 3.509290 7.352321 25 C 5.552634 7.737802 2.868453 4.832042 6.672746 26 C 3.993296 4.275932 4.420693 11.308503 4.589889 27 C 4.333353 4.331785 5.187589 11.482341 4.665223 28 C 5.395210 4.861520 6.538653 12.796875 5.476241 29 C 6.089070 5.319141 7.208957 13.881834 6.153799 30 C 5.852916 5.269839 6.682005 13.747571 6.096630 31 C 4.873526 4.766881 5.351315 12.526180 5.363410 32 H 2.099284 2.151357 6.393215 9.637262 1.080832 33 H 3.231571 2.148733 6.123923 12.219973 3.147818 34 H 3.266049 5.015160 1.926525 8.129426 4.388691 35 H 5.106440 6.101205 3.316530 10.930776 6.141731 36 H 6.955337 8.969429 3.347917 7.718584 8.262572 37 H 6.895953 9.101301 4.065835 5.634828 8.114058 38 H 8.056309 10.295556 5.827873 3.491246 9.113488 39 H 6.622878 8.676986 4.887635 3.492320 7.491173 40 H 5.164670 7.235083 2.525422 5.645570 6.255291 41 H 4.126053 4.411228 4.937841 10.681396 4.472284 42 H 7.025115 6.025910 8.283671 14.884348 6.961495 43 H 6.651970 5.947236 7.440779 14.657261 6.870117 44 H 3.262649 3.968938 4.036936 10.875151 4.124971 45 H 2.522295 4.196051 2.737306 9.113464 3.755955 46 H 5.644893 6.909702 3.002323 9.651743 6.642731 47 H 6.656129 7.875372 3.486556 10.576337 7.732118 48 H 6.074694 6.861027 4.184894 11.331678 6.938791 11 12 13 14 15 11 C 0.000000 12 C 2.522723 0.000000 13 C 3.345937 1.553548 0.000000 14 C 4.760579 2.549296 1.563841 0.000000 15 C 5.839090 3.921328 2.560254 1.535511 0.000000 16 C 5.442982 2.968026 2.521224 1.506484 2.487523 17 C 7.220728 4.774878 4.810259 3.917146 4.683995 18 C 6.668082 4.355189 4.256269 3.668906 4.359733 19 C 10.329569 8.891749 8.888993 8.909419 9.277255 20 C 7.372019 5.318624 5.261241 4.931420 5.495194 21 C 8.340728 6.338602 6.491977 6.137579 6.787173 22 C 9.211472 7.410152 7.554016 7.334050 7.902625 23 C 9.214776 7.603465 7.587700 7.528134 7.942673 24 C 8.347585 6.779668 6.569687 6.589217 6.879405 25 C 7.383463 5.594469 5.322121 5.229834 5.568303 26 C 3.218268 2.512401 1.526215 2.538104 3.003545 27 C 3.605495 3.567726 2.533145 3.629268 3.682352 28 C 4.237223 4.702515 3.806447 4.778975 4.685024 29 C 4.539658 5.064360 4.351014 5.133809 5.126211 30 C 4.232684 4.383410 3.849067 4.427631 4.658916 31 C 3.575750 3.107903 2.562997 3.125097 3.625106 32 H 3.131869 4.461637 5.200828 6.636236 7.615509 33 H 1.080482 2.854970 3.538765 4.813062 5.838154 34 H 4.374164 2.655135 1.924551 2.488250 3.076054 35 H 4.872991 2.750143 2.166492 1.092113 2.154496 36 H 8.144715 5.732890 5.869281 4.953815 5.683901 37 H 8.579009 6.487986 6.781243 6.303530 7.067112 38 H 10.039201 8.262498 8.510416 8.263442 8.883021 39 H 8.601057 7.242866 6.914373 7.064464 7.216503 40 H 6.850937 5.128934 4.619166 4.608377 4.789662 41 H 3.912334 3.807787 2.725391 3.871175 3.833180 42 H 5.363142 6.108933 5.433868 6.185469 6.094090 43 H 4.887598 5.066483 4.698349 5.102206 5.371961 44 H 2.733878 1.090374 2.190341 2.808011 4.226923 45 H 3.309075 1.090311 2.180503 2.761852 4.198593 46 H 6.023106 4.220428 2.781700 2.169493 1.092030 47 H 6.795334 4.715411 3.510900 2.171536 1.092348 48 H 5.800461 4.242403 2.824860 2.173965 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431316 0.000000 18 C 2.226553 1.365992 0.000000 19 C 7.734897 6.613656 5.702200 0.000000 20 C 3.596565 2.537513 1.474679 4.227603 0.000000 21 C 4.716951 3.034767 2.503554 3.719570 1.400250 22 C 5.972925 4.411624 3.775467 2.453530 2.420881 23 C 6.316441 5.202725 4.266775 1.435433 2.792170 24 C 5.538465 4.939360 3.764804 2.453801 2.421012 25 C 4.155844 3.756646 2.486853 3.720119 1.399858 26 C 3.866650 6.243157 5.748661 10.259166 6.749751 27 C 4.882244 7.241005 6.555166 10.498845 7.364368 28 C 6.137918 8.534857 7.909201 11.834735 8.745896 29 C 6.585742 8.991412 8.551457 12.880171 9.539475 30 C 5.874177 8.214075 7.955386 12.694385 9.080034 31 C 4.527771 6.848253 6.598250 11.451594 7.747415 32 H 6.811793 8.020929 7.118495 8.895292 7.198251 33 H 5.697812 7.609189 7.193385 11.234739 8.049610 34 H 2.453262 4.195613 3.175843 7.072266 3.772628 35 H 2.120048 4.267270 4.329103 9.790086 5.699084 36 H 3.489720 1.079777 2.208772 6.611371 2.940059 37 H 4.822926 2.753549 2.729234 4.584721 2.161138 38 H 6.859541 5.077126 4.648624 2.675329 3.403679 39 H 6.179901 5.875703 4.633385 2.675767 3.403979 40 H 3.778608 4.023037 2.686503 4.593617 2.150928 41 H 4.904173 7.143646 6.283755 9.740994 6.905905 42 H 7.650938 10.059223 9.629305 13.898848 10.611384 43 H 6.517760 8.773103 8.654871 13.586080 9.854588 44 H 3.356412 5.095759 4.951281 9.788006 6.059498 45 H 2.579365 3.930802 3.508919 8.029968 4.423259 46 H 2.771857 4.805926 4.202563 8.590736 5.103054 47 H 2.697404 4.501002 4.416683 9.468458 5.611666 48 H 3.440348 5.716464 5.412556 10.249873 6.538595 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407633 1.399687 0.000000 24 C 2.789227 2.426693 1.399133 0.000000 25 C 2.414387 2.789152 2.407570 1.386124 0.000000 26 C 8.006088 9.042689 8.998358 7.905032 6.702807 27 C 8.679249 9.581562 9.338115 8.132288 7.057055 28 C 10.062450 10.964877 10.698659 9.472694 8.421867 29 C 10.818559 11.820669 11.681330 10.510838 9.378516 30 C 10.293926 11.396570 11.419816 10.343430 9.121496 31 C 8.937418 10.064489 10.147901 9.122141 7.867808 32 H 7.956659 8.390204 8.114227 7.365165 6.876931 33 H 9.046910 10.005196 10.067362 9.182460 8.135037 34 H 5.092062 5.978677 5.818563 4.709413 3.527040 35 H 6.793396 8.061488 8.385739 7.534698 6.162437 36 H 2.942599 4.261953 5.272397 5.281513 4.281320 37 H 1.084398 2.133397 3.385687 3.873389 3.401971 38 H 2.146852 1.083861 2.157569 3.408465 3.872988 39 H 3.873200 3.408576 2.157005 1.083980 2.147641 40 H 3.395678 3.872703 3.390749 2.142448 1.083568 41 H 8.239477 9.026864 8.651478 7.392904 6.419507 42 H 11.896566 12.887535 12.720197 11.530063 10.419665 43 H 11.021471 12.176285 12.282893 11.252854 9.998184 44 H 6.996913 8.149237 8.469516 7.717519 6.493339 45 H 5.341713 6.429155 6.724623 6.024140 4.851346 46 H 6.461775 7.448934 7.319338 6.159697 4.928214 47 H 6.816950 7.974530 8.117464 7.145032 5.828670 48 H 7.844197 8.946359 8.938246 7.824888 6.542788 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405799 1.385314 0.000000 29 C 2.825201 2.428897 1.384949 0.000000 30 C 2.443012 2.785967 2.380742 1.390395 0.000000 31 C 1.394881 2.378964 2.720511 2.394060 1.384305 32 H 5.560034 5.493047 6.270724 7.038247 7.091674 33 H 3.049556 3.542927 3.917754 3.899533 3.446040 34 H 3.196783 3.609128 4.993478 5.876978 5.634949 35 H 2.758430 4.040128 4.998663 5.055703 4.099478 36 H 7.296802 8.316195 9.605010 10.031193 9.209374 37 H 8.304767 9.118630 10.487445 11.129171 10.480213 38 H 10.014035 10.597722 11.981915 12.807573 12.337752 39 H 8.132084 8.174910 9.462278 10.593231 10.567444 40 H 5.898338 6.137790 7.480879 8.486439 8.320444 41 H 2.146031 1.081636 2.146006 3.402903 3.867497 42 H 3.908180 3.404866 2.147680 1.083162 2.162232 43 H 3.410114 3.868859 3.377277 2.162210 1.083385 44 H 2.752569 3.992770 4.928323 4.987569 4.058918 45 H 3.461339 4.469131 5.690062 6.121617 5.430941 46 H 3.332349 3.678368 4.770629 5.476097 5.248281 47 H 4.010225 4.743036 5.666787 5.990028 5.425618 48 H 2.668804 3.205938 3.956737 4.270993 3.875676 31 32 33 34 35 31 C 0.000000 32 H 6.400286 0.000000 33 H 2.984032 4.162694 0.000000 34 H 4.434799 5.024465 4.939232 0.000000 35 H 2.823839 7.125638 4.718277 3.491083 0.000000 36 H 7.845902 8.835009 8.538063 5.235838 5.212339 37 H 9.101552 8.414592 9.218718 5.622583 6.806300 38 H 10.991036 9.136787 10.837025 6.999421 8.928270 39 H 9.422614 7.412875 9.462495 4.995962 8.072191 40 H 7.124761 6.523853 7.562677 2.752388 5.623835 41 H 3.367019 5.154759 4.125739 3.169508 4.522621 42 H 3.386794 7.796736 4.661525 6.930390 6.062995 43 H 2.135593 7.884281 3.962085 6.556523 4.572180 44 H 2.821589 5.161016 2.696475 3.633601 2.562821 45 H 4.113819 4.605216 3.796819 2.539720 3.070292 46 H 4.258920 7.389390 6.179840 2.648043 3.061388 47 H 4.432759 8.586210 6.758295 3.889254 2.512531 48 H 3.076807 7.833324 5.640738 3.743087 2.473981 36 37 38 39 40 36 H 0.000000 37 H 2.336534 0.000000 38 H 4.726871 2.457386 0.000000 39 H 6.291883 4.957328 4.303447 0.000000 40 H 4.747514 4.298093 4.956547 2.472120 0.000000 41 H 8.219385 8.790364 10.065337 7.333031 5.455528 42 H 11.095119 12.212243 13.878945 11.571695 9.507889 43 H 9.719348 11.124056 13.085696 11.529267 9.238664 44 H 5.985864 7.000360 8.945482 8.242161 6.075717 45 H 4.836345 5.447478 7.241227 6.598642 4.560943 46 H 5.816784 6.899249 8.475868 6.380962 4.040892 47 H 5.392958 7.007342 8.908335 7.556078 5.157910 48 H 6.714266 8.125879 9.936850 8.085955 5.700390 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950474 2.518506 0.000000 44 H 4.475566 5.984511 4.538716 0.000000 45 H 4.538479 7.176779 6.087481 1.771967 0.000000 46 H 3.517976 6.435989 6.082730 4.762069 4.411200 47 H 4.911890 6.909502 6.006070 4.907030 4.852943 48 H 3.563949 5.172242 4.573876 4.424190 4.756212 46 47 48 46 H 0.000000 47 H 1.775969 0.000000 48 H 1.774629 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319223 0.0729736 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4800740822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4376177473 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000159 0.000007 0.000009 Rot= 1.000000 0.000000 -0.000002 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2941 2801. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2211 1158. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001501 0.000002706 -0.000000728 2 9 -0.000002072 0.000001743 0.000001538 3 9 -0.000004925 -0.000000210 0.000000395 4 8 -0.000005624 -0.000001618 0.000000279 5 7 0.000006594 0.000005031 0.000000497 6 7 -0.000000802 -0.000000409 -0.000004841 7 7 -0.000001941 -0.000003647 -0.000001769 8 7 -0.000003444 0.000003769 -0.000003603 9 7 -0.000003062 0.000001314 -0.000006159 10 6 0.000000095 -0.000005297 0.000001697 11 6 -0.000001872 -0.000000062 -0.000000726 12 6 0.000003908 0.000003159 0.000000043 13 6 0.000003147 -0.000002571 0.000000731 14 6 0.000003562 0.000000884 0.000004991 15 6 -0.000001165 0.000001409 -0.000001089 16 6 -0.000001994 0.000001704 -0.000000883 17 6 -0.000000307 0.000000707 0.000000976 18 6 0.000002765 -0.000002325 0.000002376 19 6 0.000008579 -0.000010450 0.000006847 20 6 0.000000484 -0.000001454 0.000003232 21 6 0.000002055 0.000001173 -0.000003111 22 6 0.000000264 -0.000000234 -0.000004149 23 6 -0.000003762 -0.000001057 0.000001464 24 6 -0.000004318 0.000000963 -0.000004481 25 6 -0.000001231 -0.000002765 -0.000000845 26 6 -0.000000031 -0.000002941 -0.000003594 27 6 -0.000001583 -0.000001255 -0.000002535 28 6 0.000002686 -0.000000102 0.000004019 29 6 -0.000000541 0.000001821 -0.000001070 30 6 -0.000000474 0.000001131 -0.000000914 31 6 0.000003248 0.000002346 0.000004445 32 1 0.000003357 -0.000000589 0.000000807 33 1 0.000004096 -0.000001336 0.000002670 34 1 -0.000000333 0.000001076 -0.000001350 35 1 -0.000000879 0.000003969 0.000001273 36 1 0.000000932 0.000001505 0.000001638 37 1 -0.000000315 0.000000793 -0.000000337 38 1 0.000001522 -0.000001857 0.000000351 39 1 -0.000000103 -0.000002881 -0.000001481 40 1 -0.000000890 0.000000409 -0.000000819 41 1 -0.000001950 0.000000495 -0.000001180 42 1 -0.000001245 0.000000150 0.000000474 43 1 -0.000001331 0.000002347 0.000000400 44 1 0.000003971 0.000000802 0.000000770 45 1 0.000000009 0.000000040 0.000003571 46 1 -0.000002247 0.000000379 0.000000020 47 1 -0.000002771 0.000000701 0.000000138 48 1 -0.000001561 0.000000535 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010450 RMS 0.000002652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007895 RMS 0.000001615 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 DE= 1.11D-10 DEPred=-1.68D-09 R=-6.63D-02 Trust test=-6.63D-02 RLast= 5.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00109 0.00183 0.00237 0.00375 Eigenvalues --- 0.00606 0.00740 0.00764 0.00897 0.01365 Eigenvalues --- 0.01389 0.01472 0.01582 0.01786 0.01859 Eigenvalues --- 0.01928 0.01956 0.02028 0.02079 0.02098 Eigenvalues --- 0.02151 0.02183 0.02188 0.02217 0.02277 Eigenvalues --- 0.02337 0.02362 0.02393 0.02491 0.02682 Eigenvalues --- 0.02879 0.02990 0.03140 0.03692 0.04045 Eigenvalues --- 0.04583 0.04724 0.05102 0.05271 0.05492 Eigenvalues --- 0.05670 0.05760 0.05861 0.06343 0.07284 Eigenvalues --- 0.07552 0.07676 0.08368 0.08937 0.11042 Eigenvalues --- 0.11332 0.11859 0.13560 0.14222 0.14398 Eigenvalues --- 0.14809 0.15116 0.15182 0.15488 0.15759 Eigenvalues --- 0.15844 0.15892 0.15966 0.16139 0.16930 Eigenvalues --- 0.17578 0.17730 0.18348 0.19717 0.20216 Eigenvalues --- 0.20464 0.21406 0.21580 0.21684 0.22055 Eigenvalues --- 0.22384 0.22658 0.22861 0.23635 0.23963 Eigenvalues --- 0.24761 0.24878 0.25266 0.26039 0.27367 Eigenvalues --- 0.27890 0.28549 0.28682 0.29839 0.30104 Eigenvalues --- 0.31564 0.31810 0.32592 0.33411 0.33917 Eigenvalues --- 0.34141 0.34479 0.34568 0.34704 0.34906 Eigenvalues --- 0.34998 0.35275 0.35417 0.35477 0.35517 Eigenvalues --- 0.35544 0.35611 0.35870 0.36137 0.36304 Eigenvalues --- 0.36609 0.37942 0.38689 0.39120 0.39974 Eigenvalues --- 0.40358 0.40682 0.42421 0.43421 0.43619 Eigenvalues --- 0.45007 0.45187 0.46040 0.46346 0.46609 Eigenvalues --- 0.48019 0.48649 0.48855 0.49439 0.50052 Eigenvalues --- 0.51848 0.51943 0.53621 0.54440 0.58821 Eigenvalues --- 0.60626 0.66117 1.25609 Eigenvalue 1 is 1.47D-07 Eigenvector: D76 D54 D60 D56 D55 1 0.29343 0.24199 0.23629 0.22826 0.22702 D62 D61 D57 D75 D74 1 0.22256 0.22132 0.21850 0.21623 0.20820 En-DIIS/RFO-DIIS IScMMF= 0 using points: 159 158 157 156 155 RFO step: Lambda=-1.24534940D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.03322 0.04630 0.00595 0.34478 0.56975 Iteration 1 RMS(Cart)= 0.00010813 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 3.27543 0.00000 -0.00001 0.00000 -0.00001 3.27542 R2 3.24658 0.00000 0.00001 0.00000 0.00001 3.24658 R3 2.55988 0.00000 0.00001 0.00000 0.00001 2.55988 R4 2.54143 0.00000 -0.00001 0.00000 -0.00001 2.54143 R5 2.65405 0.00000 -0.00002 0.00000 -0.00001 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55559 0.00000 -0.00001 0.00000 -0.00002 2.55558 R8 2.54016 0.00000 -0.00001 0.00000 -0.00001 2.54015 R9 2.73566 0.00000 -0.00001 0.00000 -0.00001 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 -0.00001 0.00000 2.60715 R15 2.19181 -0.00001 -0.00001 0.00000 -0.00001 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04182 0.00000 -0.00001 0.00000 -0.00001 2.04181 R18 2.93578 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06051 0.00000 -0.00001 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00001 0.00000 0.00001 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00001 0.00000 0.00001 2.90171 R24 2.84684 0.00000 -0.00001 0.00000 -0.00001 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00001 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71257 0.00001 0.00002 0.00000 0.00002 2.71260 R33 2.64609 0.00000 -0.00001 0.00000 -0.00001 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64534 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64398 0.00000 0.00001 0.00000 0.00001 2.64399 R40 2.61939 0.00000 0.00000 0.00000 -0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 -0.00001 0.00000 -0.00001 2.61786 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95767 0.00000 0.00001 0.00000 0.00001 1.95768 A9 2.00895 0.00000 -0.00001 0.00000 -0.00001 2.00895 A10 2.12275 0.00000 0.00001 0.00000 0.00001 2.12276 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92895 0.00000 -0.00001 0.00000 -0.00001 1.92894 A13 2.14436 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95447 0.00001 0.00002 0.00000 0.00002 1.95449 A16 1.90070 0.00000 -0.00002 0.00000 -0.00002 1.90068 A17 1.86024 0.00000 0.00001 0.00000 0.00000 1.86025 A18 1.93133 0.00000 -0.00001 0.00000 -0.00001 1.93132 A19 1.91786 0.00000 0.00001 0.00001 0.00002 1.91788 A20 1.89711 0.00000 -0.00001 0.00000 0.00000 1.89710 A21 1.91354 0.00000 0.00002 0.00000 0.00002 1.91356 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86962 0.00000 0.00001 0.00000 0.00001 1.86962 A24 1.91503 0.00000 -0.00001 0.00000 -0.00001 1.91502 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90808 A26 1.92754 0.00000 -0.00001 0.00000 0.00000 1.92754 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92664 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00001 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92532 0.00000 0.00001 0.00000 0.00001 1.92533 A35 1.92875 0.00000 0.00001 0.00000 0.00002 1.92877 A36 1.89868 0.00000 -0.00001 0.00000 -0.00001 1.89867 A37 1.89667 0.00000 0.00000 0.00000 -0.00001 1.89666 A38 1.89084 0.00000 0.00000 0.00000 -0.00001 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14634 0.00000 0.00002 0.00000 0.00002 2.14636 A41 2.15198 0.00000 -0.00002 0.00000 -0.00002 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10974 0.00000 0.00001 0.00000 0.00000 2.10974 A44 2.24728 0.00000 -0.00001 0.00000 0.00000 2.24728 A45 1.99295 0.00000 -0.00001 0.00000 -0.00001 1.99295 A46 2.08174 0.00000 0.00001 0.00000 0.00001 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07938 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 -0.00001 0.00001 0.00000 2.10028 A53 2.07644 0.00000 0.00001 -0.00001 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09922 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09598 0.00000 -0.00001 0.00000 -0.00001 2.09597 A57 2.09183 0.00000 0.00002 0.00000 0.00002 2.09185 A58 2.09288 0.00000 -0.00001 0.00000 -0.00001 2.09287 A59 2.09847 0.00000 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0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00001 0.00000 0.00001 2.08378 A82 2.05169 0.00000 -0.00001 0.00000 -0.00001 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14146 0.00000 0.00002 0.00000 0.00002 3.14149 A85 3.14197 0.00000 -0.00006 0.00001 -0.00005 3.14192 D1 0.00025 0.00000 0.00000 0.00001 0.00001 0.00026 D2 3.12762 0.00000 0.00001 -0.00001 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11307 0.00000 -0.00001 0.00000 -0.00001 -3.11308 D5 1.26404 0.00000 0.00000 0.00000 0.00001 1.26405 D6 -0.84943 0.00000 0.00001 0.00001 0.00001 -0.84942 D7 -2.95045 0.00000 0.00001 0.00000 0.00002 -2.95043 D8 0.00508 0.00000 0.00001 0.00000 0.00001 0.00509 D9 3.08659 0.00000 0.00006 0.00001 0.00007 3.08665 D10 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D11 -3.14018 0.00000 -0.00001 0.00000 -0.00001 -3.14019 D12 -3.08123 0.00000 -0.00005 -0.00001 -0.00007 -3.08130 D13 0.06787 0.00000 -0.00006 -0.00002 -0.00008 0.06779 D14 -1.58278 0.00000 -0.00006 0.00001 -0.00005 -1.58283 D15 2.55876 0.00000 -0.00005 0.00001 -0.00003 2.55873 D16 0.51503 0.00000 -0.00003 0.00002 -0.00002 0.51501 D17 1.48571 0.00000 0.00000 0.00003 0.00002 1.48573 D18 -0.65594 0.00000 0.00001 0.00003 0.00004 -0.65590 D19 -2.69967 0.00000 0.00002 0.00003 0.00006 -2.69962 D20 -0.00261 0.00000 -0.00001 0.00000 -0.00001 -0.00262 D21 3.13204 0.00000 -0.00004 0.00000 -0.00004 3.13200 D22 -0.00088 0.00000 0.00001 0.00000 0.00001 -0.00087 D23 -3.13540 0.00000 0.00004 0.00000 0.00004 -3.13535 D24 0.00414 0.00000 -0.00001 0.00000 -0.00001 0.00414 D25 3.13787 0.00000 0.00000 0.00000 0.00000 3.13788 D26 -0.00852 0.00000 0.00000 -0.00001 -0.00001 -0.00853 D27 -3.13583 0.00000 -0.00001 0.00000 -0.00001 -3.13584 D28 0.01515 0.00000 0.00000 0.00001 0.00000 0.01516 D29 -3.13631 0.00000 0.00001 0.00001 0.00002 -3.13629 D30 0.95246 0.00000 -0.00001 0.00004 0.00003 0.95249 D31 3.07461 0.00000 0.00000 0.00003 0.00003 3.07463 D32 -1.09225 0.00000 -0.00002 0.00003 0.00001 -1.09224 D33 3.07661 0.00000 -0.00003 0.00003 0.00000 3.07662 D34 -1.08442 0.00000 -0.00002 0.00003 0.00000 -1.08442 D35 1.03190 0.00000 -0.00004 0.00003 -0.00001 1.03189 D36 -1.11141 0.00000 -0.00004 0.00004 0.00000 -1.11141 D37 1.01074 0.00000 -0.00003 0.00003 0.00000 1.01074 D38 3.12707 0.00000 -0.00005 0.00003 -0.00002 3.12705 D39 -1.04220 0.00000 -0.00002 0.00000 -0.00002 -1.04222 D40 1.08959 0.00000 -0.00002 0.00000 -0.00002 1.08957 D41 -3.13047 0.00000 -0.00002 0.00000 -0.00002 -3.13050 D42 3.12840 0.00000 -0.00003 0.00000 -0.00003 3.12837 D43 -1.02300 0.00000 -0.00003 0.00000 -0.00003 -1.02303 D44 1.04013 0.00000 -0.00003 0.00000 -0.00003 1.04009 D45 1.02382 0.00000 -0.00001 0.00000 -0.00002 1.02380 D46 -3.12758 0.00000 -0.00002 0.00000 -0.00001 -3.12759 D47 -1.06445 0.00000 -0.00002 0.00000 -0.00002 -1.06447 D48 -0.02883 0.00000 -0.00001 -0.00001 -0.00002 -0.02884 D49 -3.13853 0.00000 0.00001 0.00000 0.00001 -3.13852 D50 2.04340 0.00000 0.00001 0.00000 0.00001 2.04341 D51 -1.06630 0.00000 0.00003 0.00000 0.00003 -1.06626 D52 -2.13106 0.00000 -0.00001 -0.00001 -0.00002 -2.13107 D53 1.04243 0.00000 0.00001 0.00000 0.00001 1.04244 D54 1.00694 0.00000 0.00006 0.00005 0.00011 1.00705 D55 3.10342 0.00000 0.00006 0.00005 0.00010 3.10353 D56 -1.08924 0.00000 0.00006 0.00005 0.00011 -1.08913 D57 -1.13165 0.00000 0.00006 0.00005 0.00011 -1.13154 D58 0.96483 0.00000 0.00006 0.00005 0.00010 0.96494 D59 3.05536 0.00000 0.00006 0.00005 0.00011 3.05547 D60 3.08491 0.00000 0.00006 0.00005 0.00011 3.08501 D61 -1.10179 0.00000 0.00005 0.00005 0.00010 -1.10169 D62 0.98873 0.00000 0.00006 0.00005 0.00011 0.98884 D63 2.36971 0.00000 -0.00002 0.00001 -0.00001 2.36971 D64 -0.78747 0.00000 0.00000 -0.00001 -0.00001 -0.78748 D65 -1.76455 0.00000 -0.00002 0.00001 -0.00001 -1.76455 D66 1.36146 0.00000 0.00000 -0.00001 -0.00001 1.36145 D67 0.30967 0.00000 -0.00001 0.00001 0.00000 0.30967 D68 -2.84751 0.00000 0.00001 -0.00001 0.00000 -2.84751 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13765 0.00000 -0.00001 -0.00001 -0.00002 3.13763 D71 3.10442 0.00000 0.00001 -0.00001 0.00001 3.10443 D72 -0.02645 0.00000 0.00000 -0.00001 -0.00001 -0.02646 D73 2.83212 0.00000 -0.00014 0.00001 -0.00013 2.83200 D74 -0.30727 0.00000 -0.00013 0.00001 -0.00011 -0.30738 D75 -0.32068 0.00000 -0.00013 0.00002 -0.00011 -0.32078 D76 2.82312 0.00000 -0.00011 0.00002 -0.00009 2.82302 D77 3.13257 0.00000 0.00001 0.00000 0.00000 3.13257 D78 -0.02758 0.00000 0.00001 0.00000 0.00001 -0.02757 D79 -0.01121 0.00000 -0.00001 0.00000 -0.00001 -0.01122 D80 3.11183 0.00000 -0.00001 0.00000 -0.00001 3.11182 D81 -3.13620 0.00000 -0.00001 0.00000 -0.00001 -3.13621 D82 -0.00114 0.00000 0.00002 0.00000 0.00002 -0.00112 D83 0.00754 0.00000 0.00000 0.00000 0.00000 0.00755 D84 -3.14058 0.00000 0.00004 0.00000 0.00004 -3.14054 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D87 -3.11602 0.00000 0.00001 0.00000 0.00001 -3.11601 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13804 0.00000 -0.00005 0.00000 -0.00006 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00609 0.00000 -0.00005 0.00000 -0.00005 0.00605 D92 -3.13154 0.00000 0.00000 0.00000 0.00001 -3.13153 D93 3.14154 0.00000 0.00005 0.00001 0.00005 3.14159 D94 0.00311 0.00000 0.00004 0.00000 0.00005 0.00315 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14074 0.00000 -0.00001 0.00000 -0.00001 3.14073 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13506 0.00000 -0.00003 0.00000 -0.00003 -3.13509 D99 3.13840 0.00000 0.00001 0.00000 0.00001 3.13841 D100 0.00337 0.00000 -0.00002 0.00000 -0.00003 0.00334 D101 -3.10966 0.00000 0.00002 0.00001 0.00003 -3.10963 D102 0.02717 0.00000 0.00001 0.00001 0.00001 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00001 0.00175 D104 3.13858 0.00000 -0.00001 0.00000 -0.00001 3.13857 D105 -0.02213 0.00000 -0.00004 -0.00001 -0.00005 -0.02218 D106 3.10870 0.00000 0.00001 -0.00001 -0.00001 3.10869 D107 -3.13278 0.00000 -0.00002 0.00000 -0.00002 -3.13280 D108 -0.00196 0.00000 0.00002 0.00000 0.00002 -0.00194 D109 3.13917 0.00000 0.00001 -0.00001 0.00000 3.13917 D110 -0.00040 0.00000 -0.00002 0.00000 -0.00002 -0.00042 D111 0.00237 0.00000 0.00003 0.00000 0.00002 0.00239 D112 -3.13720 0.00000 -0.00001 0.00000 0.00000 -3.13721 D113 -3.14041 0.00000 -0.00002 0.00000 -0.00001 -3.14042 D114 0.00061 0.00000 0.00000 0.00000 0.00001 0.00062 D115 -0.00085 0.00000 0.00002 0.00000 0.00001 -0.00084 D116 3.14017 0.00000 0.00004 -0.00001 0.00003 3.14020 D117 0.00067 0.00000 0.00001 0.00000 0.00001 0.00069 D118 3.14114 0.00000 0.00002 0.00000 0.00002 3.14116 D119 -3.14034 0.00000 -0.00001 0.00001 -0.00001 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13176 0.00000 0.00001 0.00000 0.00001 3.13177 D122 0.00075 0.00000 -0.00003 0.00000 -0.00003 0.00072 D123 -0.00874 0.00000 0.00001 0.00000 0.00001 -0.00873 D124 -3.13974 0.00000 -0.00004 0.00000 -0.00003 -3.13978 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000505 0.000006 NO RMS Displacement 0.000108 0.000004 NO Predicted change in Energy=-1.914098D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992922 7.927584 6.677159 2 9 0 -2.007163 10.812314 2.835685 3 9 0 2.411862 9.469677 -0.000246 4 8 0 1.072964 8.393414 4.471025 5 7 0 1.117309 11.169537 5.084500 6 7 0 2.151636 10.906364 5.915020 7 7 0 2.699968 12.550456 4.462566 8 7 0 -0.511377 7.358178 6.486197 9 7 0 3.789804 4.282083 11.978703 10 6 0 3.071543 11.758996 5.503528 11 6 0 1.464398 12.145024 4.227297 12 6 0 -0.104884 10.396091 5.145264 13 6 0 -0.064512 9.168999 4.193348 14 6 0 -1.365207 8.319392 4.372103 15 6 0 -1.373741 7.104189 3.433476 16 6 0 -1.499370 7.859256 5.800302 17 6 0 -2.209274 7.235599 8.040478 18 6 0 -0.890944 7.007095 7.765294 19 6 0 2.997885 4.744426 11.268517 20 6 0 0.109700 6.429031 8.681386 21 6 0 -0.108410 6.398492 10.064202 22 6 0 0.832815 5.843694 10.916365 23 6 0 2.017545 5.316319 10.389668 24 6 0 2.251344 5.349102 9.010591 25 6 0 1.300659 5.902727 8.167366 26 6 0 0.062360 9.652415 2.751283 27 6 0 1.187875 9.325554 1.997024 28 6 0 1.313113 9.799839 0.701473 29 6 0 0.352759 10.600434 0.105779 30 6 0 -0.775774 10.932683 0.846874 31 6 0 -0.899400 10.457781 2.141284 32 1 0 4.042540 11.816272 5.974788 33 1 0 0.795122 12.524392 3.468625 34 1 0 0.904865 7.946683 5.320348 35 1 0 -2.219829 8.956965 4.135798 36 1 0 -2.757791 7.021954 8.945688 37 1 0 -1.011614 6.825579 10.485796 38 1 0 0.658213 5.825524 11.985918 39 1 0 3.170104 4.940668 8.605524 40 1 0 1.475514 5.924431 7.098218 41 1 0 1.961224 8.705562 2.430006 42 1 0 0.485246 10.954025 -0.909435 43 1 0 -1.559130 11.555958 0.432616 44 1 0 -0.946165 11.045171 4.900619 45 1 0 -0.210347 10.061369 6.177556 46 1 0 -0.494545 6.482310 3.614610 47 1 0 -2.270331 6.502798 3.599866 48 1 0 -1.365004 7.426601 2.389903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904113 0.000000 3 F 8.727971 5.419682 0.000000 4 O 4.649243 4.244125 4.789911 0.000000 5 N 5.471822 3.866149 5.515436 2.843445 0.000000 6 N 5.993369 5.175593 6.092796 3.092503 1.352352 7 N 7.660572 5.274937 5.430552 4.464102 2.190558 8 N 2.553186 5.243536 7.421434 2.764556 4.375366 9 N 9.348872 12.642924 13.126503 8.980506 10.104914 10 C 7.268760 5.814365 5.997306 4.048150 2.083764 11 C 6.607294 3.970445 5.091885 3.779842 1.344188 12 C 4.096461 3.020937 5.802458 2.419223 1.447642 13 C 4.035594 2.884030 4.879453 1.404453 2.488576 14 C 2.848904 2.997891 5.891251 2.441300 3.846261 15 C 3.717688 3.809038 5.631764 2.953807 5.045619 16 C 1.733276 4.215135 7.178965 2.944352 4.279877 17 C 1.718018 6.318514 9.539352 4.985441 5.939683 18 C 2.539616 6.326664 8.790702 4.078115 5.342814 19 C 8.191631 11.531801 12.233415 7.951499 9.113763 20 C 3.986082 7.607004 9.482416 4.744873 6.035335 21 C 4.704316 8.679778 10.820215 6.054667 7.004477 22 C 6.078629 9.902023 11.610923 6.935500 7.902923 23 C 6.760636 10.171868 11.196257 6.737291 7.950811 24 C 6.292519 9.279603 9.909595 5.591429 7.111799 25 C 4.975500 7.966967 8.981524 4.462993 6.105487 26 C 5.265197 2.373902 3.622770 2.358796 2.976321 27 C 6.429391 3.622441 2.346912 2.646275 3.596911 28 C 7.599745 4.074825 1.344866 4.030537 4.596232 29 C 7.843517 3.614763 2.351544 4.944189 5.069131 30 C 6.923771 2.342259 3.608188 4.795851 4.647294 31 C 5.599902 1.354631 4.065336 3.685041 3.638164 32 H 8.069259 6.889180 6.623190 4.774478 3.125356 33 H 6.765694 3.344342 4.896754 4.259927 2.133187 34 H 4.127233 4.781767 5.735788 0.974256 3.238448 35 H 2.848827 2.275487 6.230754 3.357447 4.114852 36 H 2.453910 7.229275 10.618210 6.047991 6.864956 37 H 4.432348 8.683858 11.343215 6.555993 7.250951 38 H 6.777342 10.756350 12.650030 7.952339 8.740641 39 H 7.114995 9.724781 9.754287 5.780444 7.443815 40 H 4.914960 7.361361 7.989600 3.627681 5.629788 41 H 6.571691 4.511216 2.587097 2.247710 3.718831 42 H 8.877692 4.500900 2.596490 5.987611 6.031020 43 H 7.363096 2.555089 4.506519 5.765271 5.380769 44 H 4.130940 2.333215 6.146300 3.360543 2.075381 45 H 3.541944 3.867890 6.737308 2.709467 2.045845 46 H 4.208314 4.652277 5.517132 2.615884 5.169986 47 H 3.467260 4.384651 6.609546 3.938397 5.954721 48 H 4.613206 3.474787 4.914436 3.348057 5.237587 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472974 6.431762 0.000000 9 N 9.128687 11.227023 7.624312 0.000000 10 C 1.320052 1.359440 5.759353 9.917058 0.000000 11 C 2.203403 1.321499 5.649797 11.283512 2.088228 12 C 2.438194 3.602022 3.345482 9.962207 3.474989 13 C 3.300592 4.375966 2.955658 9.967419 4.273113 14 C 4.630465 5.868197 2.474339 10.036651 5.726757 15 C 5.748293 6.878659 3.182340 10.375326 6.761131 16 C 4.756877 6.436718 1.302943 8.885053 6.015754 17 C 6.083554 8.071544 2.305140 7.760271 7.401640 18 C 5.280634 7.384545 1.379644 6.862063 6.587674 19 C 8.206433 10.360687 6.482068 1.159854 9.079908 20 C 5.645245 7.872724 2.463312 5.387471 6.876033 21 C 6.530270 8.781342 3.726325 4.831208 7.723138 22 C 7.237636 9.493073 4.871027 3.508699 8.324753 23 C 7.161638 9.377045 5.079539 2.595299 8.154347 24 C 6.362048 8.529085 4.247538 3.509285 7.352480 25 C 5.552802 7.737953 2.868474 4.832041 6.672927 26 C 3.993332 4.275993 4.420665 11.308386 4.589959 27 C 4.333416 4.331895 5.187553 11.482185 4.665342 28 C 5.395238 4.861593 6.538617 12.796701 5.476322 29 C 6.089076 5.319171 7.208931 13.881685 6.153840 30 C 5.852908 5.269839 6.681987 13.747458 6.096643 31 C 4.873514 4.766874 5.351296 12.526081 5.363416 32 H 2.099290 2.151358 6.393300 9.637161 1.080834 33 H 3.231562 2.148729 6.123924 12.219869 3.147816 34 H 3.266157 5.015267 1.926469 8.129321 4.388824 35 H 5.106417 6.101177 3.316520 10.930753 6.141716 36 H 6.955290 8.969384 3.347913 7.718618 8.262516 37 H 6.895720 9.101063 4.065796 5.634870 8.113802 38 H 8.056118 10.295353 5.827855 3.491292 9.113267 39 H 6.623112 8.677211 4.887658 3.492291 7.491441 40 H 5.164954 7.235341 2.525457 5.645563 6.255598 41 H 4.126149 4.411377 4.937801 10.681221 4.472449 42 H 7.025120 6.025942 8.283643 14.884186 6.961537 43 H 6.651956 5.947221 7.440765 14.657165 6.870116 44 H 3.262614 3.968886 4.036956 10.875110 4.124926 45 H 2.522282 4.196031 2.737356 9.113433 3.755936 46 H 5.645035 6.909873 3.002239 9.651668 6.642922 47 H 6.656210 7.875423 3.486618 10.576470 7.732216 48 H 6.074699 6.861037 4.184853 11.331599 6.938823 11 12 13 14 15 11 C 0.000000 12 C 2.522712 0.000000 13 C 3.345960 1.553553 0.000000 14 C 4.760577 2.549288 1.563839 0.000000 15 C 5.839110 3.921330 2.560259 1.535517 0.000000 16 C 5.442984 2.968029 2.521219 1.506478 2.487523 17 C 7.220711 4.774875 4.810244 3.917146 4.683999 18 C 6.668086 4.355196 4.256244 3.668895 4.359720 19 C 10.329531 8.891722 8.888933 8.909404 9.277255 20 C 7.372021 5.318625 5.261203 4.931403 5.495179 21 C 8.340613 6.338514 6.491884 6.137539 6.787164 22 C 9.211368 7.410075 7.553927 7.334013 7.902618 23 C 9.214771 7.603457 7.587653 7.528117 7.942664 24 C 8.347679 6.779724 6.569675 6.589206 6.879374 25 C 7.383578 5.594548 5.322127 5.229831 5.568271 26 C 3.218296 2.512403 1.526218 2.538101 3.003536 27 C 3.605551 3.567729 2.533145 3.629270 3.682355 28 C 4.237242 4.702501 3.806443 4.778981 4.685036 29 C 4.539649 5.064346 4.351017 5.133818 5.126217 30 C 4.232659 4.383398 3.849073 4.427636 4.658910 31 C 3.575721 3.107886 2.563000 3.125098 3.625099 32 H 3.131872 4.461631 5.200909 6.636301 7.615647 33 H 1.080478 2.854960 3.538765 4.813036 5.838133 34 H 4.374232 2.655154 1.924546 2.488234 3.076057 35 H 4.872948 2.750108 2.166486 1.092116 2.154507 36 H 8.144688 5.732882 5.869267 4.953818 5.683911 37 H 8.578808 6.487835 6.781115 6.303471 7.067105 38 H 10.039034 8.262381 8.510305 8.263400 8.883022 39 H 8.601224 7.242968 6.914392 7.064466 7.216470 40 H 6.851138 5.129077 4.619218 4.608388 4.789616 41 H 3.912415 3.807796 2.725391 3.871177 3.833189 42 H 5.363136 6.108921 5.433870 6.185476 6.094091 43 H 4.887568 5.066475 4.698357 5.102208 5.371943 44 H 2.733835 1.090371 2.190335 2.807988 4.226898 45 H 3.309063 1.090316 2.180522 2.761856 4.198616 46 H 6.023220 4.220476 2.781756 2.169498 1.092030 47 H 6.795336 4.715416 3.510910 2.171547 1.092351 48 H 5.800436 4.242380 2.824827 2.173982 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226556 1.365993 0.000000 19 C 7.734910 6.613674 5.702213 0.000000 20 C 3.596567 2.537510 1.474677 4.227617 0.000000 21 C 4.716932 3.034772 2.503545 3.719593 1.400244 22 C 5.972912 4.411625 3.775460 2.453554 2.420877 23 C 6.316447 5.202723 4.266775 1.435445 2.792172 24 C 5.538473 4.939343 3.764795 2.453811 2.421004 25 C 4.155859 3.756632 2.486848 3.720131 1.399856 26 C 3.866644 6.243149 5.748635 10.259091 6.749709 27 C 4.882238 7.240986 6.555126 10.498736 7.364307 28 C 6.137914 8.534843 7.909163 11.834614 8.745832 29 C 6.585745 8.991417 8.551436 12.880072 9.539430 30 C 5.874180 8.214091 7.955378 12.694316 9.080007 31 C 4.527771 6.848264 6.598242 11.451535 7.747390 32 H 6.811841 8.020899 7.118521 8.895272 7.198282 33 H 5.697798 7.609177 7.193382 11.234694 8.049603 34 H 2.453232 4.195547 3.175770 7.072192 3.772550 35 H 2.120047 4.267287 4.329107 9.790082 5.699081 36 H 3.489721 1.079778 2.208771 6.611389 2.940054 37 H 4.822888 2.753559 2.729221 4.584750 2.161132 38 H 6.859524 5.077134 4.648620 2.675350 3.403677 39 H 6.179920 5.875687 4.633381 2.675762 3.403976 40 H 3.778633 4.023018 2.686498 4.593628 2.150927 41 H 4.904166 7.143615 6.283705 9.740870 6.905830 42 H 7.650938 10.059228 9.629281 13.898740 10.611336 43 H 6.517763 8.773127 8.654871 13.586026 9.854572 44 H 3.356415 5.095782 4.951309 9.788005 6.059521 45 H 2.579381 3.930797 3.508947 8.029976 4.423288 46 H 2.771805 4.805834 4.202464 8.590669 5.102957 47 H 2.697458 4.501085 4.416765 9.468589 5.611759 48 H 3.440359 5.716492 5.412536 10.249813 6.538552 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407636 1.399686 0.000000 24 C 2.789221 2.426690 1.399139 0.000000 25 C 2.414383 2.789151 2.407577 1.386121 0.000000 26 C 8.005996 9.042595 8.998300 7.905004 6.702798 27 C 8.679137 9.581444 9.338030 8.132236 7.057024 28 C 10.062335 10.964753 10.698566 9.472634 8.421829 29 C 10.818465 11.820568 11.681257 10.510794 9.378494 30 C 10.293853 11.396492 11.419768 10.343408 9.121493 31 C 8.937345 10.064414 10.147859 9.122126 7.867811 32 H 7.956508 8.390066 8.114256 7.365376 6.877159 33 H 9.046803 10.005098 10.067347 9.182524 8.135120 34 H 5.091932 5.978559 5.818495 4.709387 3.527027 35 H 6.793368 8.061463 8.385734 7.534698 6.162446 36 H 2.942617 4.261961 5.272390 5.281484 4.281293 37 H 1.084400 2.133403 3.385692 3.873385 3.401968 38 H 2.146857 1.083863 2.157565 3.408463 3.872989 39 H 3.873196 3.408572 2.157006 1.083982 2.147641 40 H 3.395675 3.872703 3.390758 2.142448 1.083569 41 H 8.239351 9.026732 8.651379 7.392840 6.419465 42 H 11.896470 12.887429 12.720117 11.530011 10.419636 43 H 11.021411 12.176221 12.282857 11.252841 9.998188 44 H 6.996860 8.149192 8.469533 7.717586 6.493426 45 H 5.341636 6.429097 6.724648 6.024240 4.851473 46 H 6.461684 7.448848 7.319258 6.159600 4.928109 47 H 6.817069 7.974654 8.117575 7.145104 5.828732 48 H 7.844164 8.946316 8.938186 7.824800 6.542708 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825202 2.428898 1.384950 0.000000 30 C 2.443016 2.785969 2.380741 1.390394 0.000000 31 C 1.394882 2.378964 2.720507 2.394062 1.384309 32 H 5.560135 5.493213 6.270855 7.038325 7.091712 33 H 3.049553 3.542941 3.917734 3.899492 3.445988 34 H 3.196785 3.609136 4.993482 5.876985 5.634954 35 H 2.758427 4.040132 4.998671 5.055715 4.099485 36 H 7.296796 8.316177 9.604999 10.031203 9.209397 37 H 8.304645 9.118492 10.487305 11.129053 10.480112 38 H 10.013921 10.597583 11.981769 12.807450 12.337653 39 H 8.132083 8.174884 9.462240 10.593208 10.567443 40 H 5.898366 6.137798 7.480877 8.486448 8.320468 41 H 2.146028 1.081634 2.146001 3.402901 3.867497 42 H 3.908180 3.404864 2.147680 1.083161 2.162232 43 H 3.410120 3.868864 3.377280 2.162213 1.083387 44 H 2.752551 3.992753 4.928288 4.987533 4.058884 45 H 3.461353 4.469150 5.690064 6.121614 5.430936 46 H 3.332423 3.678473 4.770745 5.476201 5.248360 47 H 4.010190 4.743021 5.666766 5.989980 5.425546 48 H 2.668747 3.205865 3.956687 4.270966 3.875660 31 32 33 34 35 31 C 0.000000 32 H 6.400314 0.000000 33 H 2.983977 4.162692 0.000000 34 H 4.434798 5.024640 4.939265 0.000000 35 H 2.823840 7.125643 4.718218 3.491066 0.000000 36 H 7.845919 8.834943 8.538046 5.235768 5.212362 37 H 9.101449 8.414314 9.218538 5.622422 6.806252 38 H 10.990941 9.136542 10.836874 6.999284 8.928238 39 H 9.422622 7.413220 9.462618 4.995980 8.072204 40 H 7.124794 6.524225 7.562828 2.752448 5.623856 41 H 3.367017 5.154984 4.125770 3.169521 4.522625 42 H 3.386796 7.796816 4.661490 6.930395 6.063007 43 H 2.135598 7.884297 3.962035 6.556528 4.572182 44 H 2.821550 5.160970 2.696439 3.633609 2.562767 45 H 4.113810 4.605198 3.796809 2.539764 3.070261 46 H 4.258987 7.389637 6.179912 2.648071 3.061398 47 H 4.432697 8.586361 6.758241 3.889310 2.512511 48 H 3.076793 7.833400 5.640679 3.743034 2.474044 36 37 38 39 40 36 H 0.000000 37 H 2.336585 0.000000 38 H 4.726893 2.457396 0.000000 39 H 6.291852 4.957326 4.303444 0.000000 40 H 4.747480 4.298088 4.956548 2.472124 0.000000 41 H 8.219352 8.790214 10.065183 7.332996 5.455530 42 H 11.095130 12.212123 13.878817 11.571662 9.507889 43 H 9.719382 11.123969 13.085613 11.529273 9.238691 44 H 5.985888 7.000246 8.945401 8.242266 6.075850 45 H 4.836328 5.447320 7.241122 6.598792 4.561141 46 H 5.816691 6.899159 8.475790 6.380872 4.040778 47 H 5.393048 7.007467 8.908476 7.556137 5.157939 48 H 6.714307 8.125861 9.936819 8.085853 5.700289 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475557 5.984477 4.538687 0.000000 45 H 4.538509 7.176777 6.087475 1.771965 0.000000 46 H 3.518088 6.436086 6.082790 4.762088 4.411250 47 H 4.911904 6.909444 6.005972 4.906988 4.852984 48 H 3.563867 5.172211 4.573866 4.424158 4.756213 46 47 48 46 H 0.000000 47 H 1.775965 0.000000 48 H 1.774625 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319167 0.0729741 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4802704731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4378142423 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000094 0.000012 -0.000020 Rot= 1.000000 -0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3431 1990. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3653 3475. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000253 0.000002818 0.000000608 2 9 0.000000682 0.000001762 0.000001617 3 9 -0.000001822 -0.000000852 -0.000000522 4 8 -0.000000088 0.000000103 -0.000000933 5 7 0.000001133 -0.000000018 0.000000476 6 7 0.000002722 -0.000001264 0.000000510 7 7 0.000001508 -0.000001771 -0.000000528 8 7 0.000000291 0.000001733 -0.000000648 9 7 0.000001536 -0.000003475 -0.000000464 10 6 0.000002707 -0.000001412 -0.000000471 11 6 0.000002072 0.000000563 -0.000000943 12 6 0.000001170 0.000000985 0.000000085 13 6 -0.000000661 -0.000000592 0.000001168 14 6 -0.000001533 0.000001431 -0.000000759 15 6 -0.000002361 0.000000921 0.000000314 16 6 -0.000000568 -0.000000074 -0.000000439 17 6 0.000000091 0.000000975 0.000000484 18 6 -0.000000947 0.000000245 0.000001982 19 6 -0.000002935 -0.000002107 -0.000004277 20 6 0.000000273 -0.000000506 -0.000000052 21 6 -0.000000239 -0.000000284 0.000000797 22 6 0.000001600 -0.000001298 0.000000207 23 6 0.000000659 -0.000001698 -0.000000227 24 6 0.000000403 -0.000002213 -0.000000298 25 6 -0.000000421 -0.000001246 -0.000001418 26 6 -0.000000716 0.000000535 -0.000000426 27 6 -0.000001361 0.000000197 0.000000174 28 6 0.000000414 0.000000026 -0.000000419 29 6 -0.000001547 0.000000996 0.000000669 30 6 -0.000000793 0.000001459 0.000001244 31 6 0.000000074 0.000000684 0.000000471 32 1 0.000002318 -0.000002595 -0.000000793 33 1 0.000001856 -0.000000101 0.000000661 34 1 -0.000000615 -0.000000028 -0.000000474 35 1 0.000000223 0.000001872 0.000001016 36 1 0.000000736 0.000001446 0.000001205 37 1 0.000001078 -0.000000008 -0.000000428 38 1 0.000001059 -0.000001317 -0.000000939 39 1 -0.000001427 -0.000001955 -0.000001402 40 1 -0.000001355 -0.000000901 -0.000000794 41 1 -0.000001005 -0.000000638 -0.000000547 42 1 -0.000000912 0.000000807 -0.000000031 43 1 0.000000057 0.000001765 0.000001290 44 1 0.000001305 0.000000741 0.000000876 45 1 0.000000914 -0.000000296 0.000000186 46 1 -0.000001500 0.000000661 0.000000046 47 1 -0.000001758 0.000002172 0.000000885 48 1 -0.000002062 0.000001753 0.000001260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004277 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002183 RMS 0.000000436 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 DE= -1.65D-09 DEPred=-1.91D-09 R= 8.61D-01 Trust test= 8.61D-01 RLast= 4.79D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00266 0.00319 0.00386 0.00604 Eigenvalues --- 0.00641 0.00760 0.00804 0.00967 0.01337 Eigenvalues --- 0.01529 0.01544 0.01700 0.01891 0.01944 Eigenvalues --- 0.01976 0.02031 0.02053 0.02117 0.02142 Eigenvalues --- 0.02161 0.02200 0.02233 0.02260 0.02303 Eigenvalues --- 0.02341 0.02449 0.02460 0.02528 0.02707 Eigenvalues --- 0.02790 0.02981 0.03303 0.03900 0.04124 Eigenvalues --- 0.04741 0.04886 0.05287 0.05376 0.05534 Eigenvalues --- 0.05630 0.05796 0.06061 0.06393 0.07265 Eigenvalues --- 0.07552 0.07900 0.08188 0.09150 0.10370 Eigenvalues --- 0.12147 0.12643 0.13846 0.14063 0.14627 Eigenvalues --- 0.14883 0.15069 0.15272 0.15518 0.15775 Eigenvalues --- 0.15880 0.15960 0.16006 0.16593 0.17154 Eigenvalues --- 0.17624 0.18050 0.18415 0.20056 0.20465 Eigenvalues --- 0.21031 0.21158 0.21684 0.21794 0.22299 Eigenvalues --- 0.22620 0.22695 0.23051 0.23740 0.23981 Eigenvalues --- 0.24728 0.24734 0.25247 0.26046 0.27537 Eigenvalues --- 0.27995 0.28603 0.28957 0.29791 0.30182 Eigenvalues --- 0.31284 0.31871 0.33118 0.33781 0.34080 Eigenvalues --- 0.34414 0.34515 0.34739 0.34805 0.34946 Eigenvalues --- 0.35173 0.35307 0.35468 0.35502 0.35573 Eigenvalues --- 0.35631 0.35713 0.35907 0.36219 0.36614 Eigenvalues --- 0.37161 0.38219 0.38966 0.39340 0.39893 Eigenvalues --- 0.40735 0.42069 0.42956 0.43695 0.44035 Eigenvalues --- 0.45433 0.45695 0.46312 0.46582 0.46633 Eigenvalues --- 0.48139 0.48464 0.48772 0.49139 0.50768 Eigenvalues --- 0.51441 0.52768 0.53455 0.54693 0.59355 Eigenvalues --- 0.61085 0.66131 1.26393 Eigenvalue 1 is 1.70D-06 Eigenvector: D54 D60 D55 D56 D61 1 0.24428 0.23442 0.22728 0.21777 0.21741 D62 D57 D58 D59 D49 1 0.20790 0.20343 0.18643 0.17692 0.16371 En-DIIS/RFO-DIIS IScMMF= 0 using points: 160 159 158 157 156 RFO step: Lambda=-8.44748658D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.09773 0.02004 0.02613 0.00634 0.84976 Iteration 1 RMS(Cart)= 0.00014821 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 -0.00003 -0.00002 3.27539 R2 3.24658 0.00000 0.00000 0.00000 0.00001 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00002 0.00002 2.65405 R6 1.84108 0.00000 0.00000 0.00001 0.00001 1.84108 R7 2.55558 0.00000 0.00000 -0.00002 -0.00002 2.55555 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00004 0.00004 2.73569 R10 2.49454 0.00000 0.00000 0.00001 0.00001 2.49455 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00002 0.00002 2.46222 R14 2.60715 0.00000 0.00001 -0.00002 -0.00001 2.60714 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19180 R16 2.04248 0.00000 0.00000 0.00001 0.00001 2.04249 R17 2.04181 0.00000 0.00000 -0.00002 -0.00003 2.04178 R18 2.93579 0.00000 0.00000 0.00004 0.00004 2.93583 R19 2.06050 0.00000 0.00000 -0.00002 -0.00002 2.06048 R20 2.06040 0.00000 0.00000 0.00001 0.00001 2.06041 R21 2.95523 0.00000 0.00000 0.00002 0.00002 2.95524 R22 2.88413 0.00000 0.00000 -0.00003 -0.00003 2.88410 R23 2.90171 0.00000 0.00000 0.00001 0.00001 2.90172 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00001 0.00001 2.06381 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06363 R27 2.06424 0.00000 0.00000 0.00001 0.00001 2.06425 R28 2.06411 0.00000 0.00000 -0.00001 -0.00001 2.06409 R29 2.58135 0.00000 0.00000 0.00002 0.00002 2.58137 R30 2.04048 0.00000 0.00000 0.00001 0.00001 2.04049 R31 2.78674 0.00000 0.00000 -0.00001 0.00000 2.78673 R32 2.71260 0.00000 0.00000 0.00006 0.00005 2.71265 R33 2.64608 0.00000 0.00000 0.00000 0.00001 2.64608 R34 2.64534 0.00000 0.00000 -0.00004 -0.00004 2.64531 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04922 0.00000 0.00000 -0.00001 -0.00001 2.04921 R37 2.64502 0.00000 0.00000 0.00004 0.00004 2.64506 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 -0.00001 -0.00001 2.64398 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04842 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 -0.00002 -0.00002 2.63378 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00002 0.00002 2.61788 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61718 0.00000 0.00000 -0.00002 -0.00002 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 -0.00003 -0.00003 2.61593 R51 2.04730 0.00000 0.00000 -0.00001 -0.00001 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 -0.00003 -0.00003 1.86065 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11293 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 -0.00001 -0.00001 1.78835 A7 1.78571 0.00000 0.00000 -0.00002 -0.00002 1.78570 A8 1.95768 0.00000 0.00000 -0.00002 -0.00002 1.95766 A9 2.00895 0.00000 0.00000 0.00001 0.00001 2.00896 A10 2.12276 0.00000 0.00000 -0.00001 -0.00001 2.12275 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00001 0.00001 1.92895 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00003 0.00003 1.95452 A16 1.90068 0.00000 0.00000 -0.00007 -0.00007 1.90061 A17 1.86025 0.00000 0.00000 0.00004 0.00004 1.86028 A18 1.93132 0.00000 0.00000 0.00005 0.00005 1.93137 A19 1.91788 0.00000 -0.00001 -0.00007 -0.00008 1.91780 A20 1.89710 0.00000 0.00000 0.00003 0.00003 1.89714 A21 1.91356 0.00000 0.00000 -0.00005 -0.00006 1.91350 A22 1.92944 0.00000 0.00000 0.00003 0.00003 1.92948 A23 1.86962 0.00000 0.00000 -0.00001 -0.00002 1.86961 A24 1.91502 0.00000 0.00000 0.00001 0.00001 1.91503 A25 1.90808 0.00000 0.00000 0.00005 0.00005 1.90813 A26 1.92754 0.00000 -0.00001 -0.00002 -0.00002 1.92752 A27 1.94411 0.00000 0.00000 0.00006 0.00006 1.94417 A28 1.92664 0.00000 0.00000 0.00001 0.00000 1.92664 A29 1.88490 0.00000 0.00000 -0.00005 -0.00005 1.88485 A30 1.91484 0.00000 0.00000 -0.00001 -0.00001 1.91483 A31 1.90223 0.00000 0.00000 0.00002 0.00002 1.90225 A32 1.88994 0.00000 0.00000 -0.00003 -0.00003 1.88991 A33 1.92283 0.00000 0.00000 0.00002 0.00002 1.92285 A34 1.92533 0.00000 0.00000 -0.00002 -0.00002 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 -0.00001 -0.00001 1.89866 A37 1.89666 0.00000 0.00000 0.00001 0.00001 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00001 0.00002 1.98479 A40 2.14636 0.00000 0.00000 -0.00002 -0.00002 2.14634 A41 2.15196 0.00000 0.00000 0.00000 0.00001 2.15197 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92594 A43 2.10974 0.00000 0.00000 -0.00004 -0.00004 2.10970 A44 2.24728 0.00000 0.00000 0.00005 0.00005 2.24733 A45 1.99295 0.00000 0.00000 0.00001 0.00001 1.99296 A46 2.08175 0.00000 0.00000 0.00001 0.00001 2.08176 A47 2.20844 0.00000 0.00000 -0.00002 -0.00002 2.20842 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07939 0.00000 0.00000 0.00001 0.00001 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00001 2.07646 A54 2.08795 0.00000 0.00000 -0.00001 -0.00001 2.08793 A55 2.09923 0.00000 0.00000 0.00003 0.00003 2.09926 A56 2.09597 0.00000 0.00000 -0.00002 -0.00002 2.09595 A57 2.09185 0.00000 0.00000 -0.00002 -0.00002 2.09183 A58 2.09287 0.00000 0.00000 0.00001 0.00001 2.09288 A59 2.09846 0.00000 0.00000 0.00001 0.00001 2.09847 A60 2.08790 0.00000 0.00000 -0.00002 -0.00002 2.08788 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00002 0.00002 2.09960 A63 2.10633 0.00000 0.00000 0.00002 0.00002 2.10635 A64 2.08526 0.00000 0.00000 0.00001 0.00001 2.08527 A65 2.09158 0.00000 0.00000 -0.00003 -0.00003 2.09156 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00001 0.00000 2.13977 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00001 0.00001 2.08884 A71 2.10131 0.00000 0.00000 -0.00001 -0.00001 2.10130 A72 2.06892 0.00000 0.00000 -0.00001 -0.00001 2.06891 A73 2.07603 0.00000 0.00000 0.00002 0.00002 2.07605 A74 2.13823 0.00000 0.00000 -0.00001 -0.00001 2.13822 A75 2.06202 0.00000 0.00000 0.00001 0.00001 2.06203 A76 2.10253 0.00000 0.00000 0.00001 0.00001 2.10254 A77 2.11864 0.00000 0.00000 -0.00002 -0.00002 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D30 0.95249 0.00000 -0.00003 0.00001 -0.00003 0.95246 D31 3.07463 0.00000 -0.00003 0.00001 -0.00002 3.07462 D32 -1.09224 0.00000 -0.00003 0.00003 -0.00001 -1.09225 D33 3.07662 0.00000 -0.00003 -0.00003 -0.00006 3.07656 D34 -1.08442 0.00000 -0.00002 -0.00003 -0.00005 -1.08447 D35 1.03189 0.00000 -0.00002 -0.00001 -0.00004 1.03185 D36 -1.11141 0.00000 -0.00003 -0.00001 -0.00004 -1.11144 D37 1.01074 0.00000 -0.00003 0.00000 -0.00003 1.01072 D38 3.12705 0.00000 -0.00003 0.00001 -0.00001 3.12704 D39 -1.04222 0.00000 0.00000 0.00006 0.00007 -1.04215 D40 1.08957 0.00000 0.00000 0.00010 0.00010 1.08967 D41 -3.13050 0.00000 0.00000 0.00004 0.00004 -3.13045 D42 3.12837 0.00000 0.00000 0.00011 0.00011 3.12848 D43 -1.02303 0.00000 0.00000 0.00014 0.00014 -1.02289 D44 1.04009 0.00000 0.00000 0.00008 0.00008 1.04018 D45 1.02380 0.00000 0.00000 0.00006 0.00006 1.02386 D46 -3.12759 0.00000 0.00000 0.00009 0.00009 -3.12750 D47 -1.06447 0.00000 0.00000 0.00003 0.00003 -1.06444 D48 -0.02884 0.00000 0.00001 0.00011 0.00012 -0.02873 D49 -3.13852 0.00000 0.00000 0.00015 0.00015 -3.13836 D50 2.04341 0.00000 0.00000 0.00006 0.00007 2.04348 D51 -1.06626 0.00000 0.00000 0.00011 0.00011 -1.06616 D52 -2.13107 0.00000 0.00001 0.00009 0.00010 -2.13098 D53 1.04244 0.00000 0.00000 0.00014 0.00013 1.04257 D54 1.00705 0.00000 -0.00004 0.00022 0.00017 1.00722 D55 3.10353 0.00000 -0.00004 0.00020 0.00016 3.10369 D56 -1.08913 0.00000 -0.00004 0.00019 0.00015 -1.08898 D57 -1.13154 0.00000 -0.00004 0.00018 0.00014 -1.13140 D58 0.96494 0.00000 -0.00004 0.00016 0.00012 0.96506 D59 3.05547 0.00000 -0.00004 0.00015 0.00011 3.05558 D60 3.08501 0.00000 -0.00004 0.00021 0.00016 3.08518 D61 -1.10169 0.00000 -0.00004 0.00019 0.00015 -1.10154 D62 0.98884 0.00000 -0.00004 0.00018 0.00014 0.98898 D63 2.36971 0.00000 -0.00002 -0.00010 -0.00012 2.36958 D64 -0.78748 0.00000 -0.00001 -0.00011 -0.00012 -0.78760 D65 -1.76455 0.00000 -0.00002 -0.00003 -0.00005 -1.76461 D66 1.36145 0.00000 -0.00001 -0.00004 -0.00005 1.36140 D67 0.30967 0.00000 -0.00002 -0.00003 -0.00005 0.30962 D68 -2.84751 0.00000 0.00000 -0.00005 -0.00005 -2.84756 D69 -0.01466 0.00000 0.00000 -0.00010 -0.00010 -0.01476 D70 3.13763 0.00000 0.00001 -0.00013 -0.00012 3.13751 D71 3.10443 0.00000 0.00000 -0.00007 -0.00007 3.10436 D72 -0.02646 0.00000 0.00001 -0.00009 -0.00008 -0.02655 D73 2.83200 0.00000 -0.00001 0.00001 0.00000 2.83199 D74 -0.30738 0.00000 -0.00001 0.00007 0.00006 -0.30733 D75 -0.32078 0.00000 -0.00002 0.00003 0.00001 -0.32077 D76 2.82302 0.00000 -0.00002 0.00009 0.00008 2.82310 D77 3.13257 0.00000 0.00000 0.00012 0.00012 3.13269 D78 -0.02757 0.00000 0.00000 0.00013 0.00013 -0.02744 D79 -0.01122 0.00000 0.00000 0.00005 0.00006 -0.01116 D80 3.11182 0.00000 0.00000 0.00007 0.00007 3.11190 D81 -3.13621 0.00000 0.00000 -0.00008 -0.00007 -3.13629 D82 -0.00112 0.00000 0.00000 -0.00006 -0.00006 -0.00118 D83 0.00755 0.00000 0.00000 -0.00001 -0.00002 0.00753 D84 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D85 0.00728 0.00000 0.00000 -0.00005 -0.00005 0.00723 D86 3.13920 0.00000 0.00000 0.00004 0.00004 3.13924 D87 -3.11601 0.00000 0.00000 -0.00006 -0.00007 -3.11608 D88 0.01591 0.00000 0.00000 0.00002 0.00002 0.01593 D89 3.13799 0.00000 0.00000 0.00006 0.00007 3.13805 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 -0.00002 -0.00002 0.00602 D92 -3.13153 0.00000 0.00000 -0.00008 -0.00009 -3.13162 D93 3.14159 0.00000 0.00000 -0.00002 -0.00003 3.14156 D94 0.00315 0.00000 0.00000 -0.00004 -0.00005 0.00311 D95 -0.00402 0.00000 0.00000 0.00004 0.00004 -0.00399 D96 3.14073 0.00000 0.00000 0.00002 0.00002 3.14075 D97 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00005 D98 -3.13509 0.00000 0.00000 -0.00005 -0.00005 -3.13513 D99 3.13841 0.00000 0.00000 -0.00001 -0.00001 3.13840 D100 0.00334 0.00000 0.00000 -0.00003 -0.00003 0.00331 D101 -3.10963 0.00000 -0.00001 0.00008 0.00007 -3.10956 D102 0.02718 0.00000 -0.00001 0.00004 0.00003 0.02722 D103 0.00175 0.00000 0.00000 0.00004 0.00003 0.00179 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02218 0.00000 0.00001 -0.00002 -0.00001 -0.02218 D106 3.10869 0.00000 0.00001 -0.00009 -0.00008 3.10861 D107 -3.13280 0.00000 0.00000 0.00003 0.00003 -3.13277 D108 -0.00194 0.00000 0.00000 -0.00005 -0.00005 -0.00198 D109 3.13917 0.00000 0.00001 0.00002 0.00002 3.13920 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00239 0.00000 0.00000 0.00006 0.00006 0.00245 D112 -3.13721 0.00000 0.00000 0.00005 0.00004 -3.13716 D113 -3.14042 0.00000 0.00000 -0.00005 -0.00005 -3.14048 D114 0.00062 0.00000 0.00000 -0.00003 -0.00003 0.00058 D115 -0.00084 0.00000 0.00000 -0.00004 -0.00003 -0.00087 D116 3.14020 0.00000 0.00000 -0.00002 -0.00001 3.14019 D117 0.00069 0.00000 0.00000 0.00002 0.00002 0.00071 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 -0.00002 -0.00002 0.00011 D121 3.13177 0.00000 0.00000 -0.00006 -0.00006 3.13171 D122 0.00072 0.00000 0.00000 0.00002 0.00002 0.00074 D123 -0.00873 0.00000 0.00000 -0.00004 -0.00004 -0.00877 D124 -3.13978 0.00000 0.00000 0.00004 0.00004 -3.13974 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000558 0.000006 NO RMS Displacement 0.000148 0.000004 NO Predicted change in Energy=-2.283980D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992833 7.927705 6.677108 2 9 0 -2.007086 10.812470 2.835847 3 9 0 2.411619 9.469644 -0.000478 4 8 0 1.073089 8.393432 4.470865 5 7 0 1.117395 11.169506 5.084535 6 7 0 2.151737 10.906318 5.915012 7 7 0 2.700015 12.550468 4.462586 8 7 0 -0.511325 7.358090 6.486165 9 7 0 3.789777 4.282346 11.978931 10 6 0 3.071613 11.758994 5.503521 11 6 0 1.464437 12.145036 4.227364 12 6 0 -0.104792 10.396004 5.145285 13 6 0 -0.064458 9.168959 4.193269 14 6 0 -1.365127 8.319301 4.372045 15 6 0 -1.373696 7.104048 3.433474 16 6 0 -1.499296 7.859222 5.800261 17 6 0 -2.209278 7.235562 8.040403 18 6 0 -0.890938 7.007026 7.765247 19 6 0 2.997862 4.744584 11.268673 20 6 0 0.109657 6.428960 8.681389 21 6 0 -0.108511 6.398445 10.064199 22 6 0 0.832733 5.843768 10.916416 23 6 0 2.017521 5.316437 10.389753 24 6 0 2.251344 5.349150 9.010682 25 6 0 1.300641 5.902705 8.167429 26 6 0 0.062322 9.652399 2.751219 27 6 0 1.187753 9.325498 1.996869 28 6 0 1.312955 9.799880 0.701337 29 6 0 0.352635 10.600610 0.105788 30 6 0 -0.775834 10.932873 0.846971 31 6 0 -0.899418 10.457868 2.141328 32 1 0 4.042635 11.816243 5.974743 33 1 0 0.795133 12.524406 3.468737 34 1 0 0.905022 7.946647 5.320170 35 1 0 -2.219747 8.956885 4.135745 36 1 0 -2.757879 7.021902 8.945565 37 1 0 -1.011781 6.825442 10.485732 38 1 0 0.658107 5.825565 11.985964 39 1 0 3.170127 4.940740 8.605655 40 1 0 1.475539 5.924390 7.098288 41 1 0 1.961097 8.705427 2.429756 42 1 0 0.485074 10.954290 -0.909401 43 1 0 -1.559139 11.556253 0.432784 44 1 0 -0.946052 11.045138 4.900754 45 1 0 -0.210208 10.061125 6.177540 46 1 0 -0.494594 6.482072 3.614719 47 1 0 -2.270370 6.502765 3.599822 48 1 0 -1.364840 7.426405 2.389892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903963 0.000000 3 F 8.727876 5.419675 0.000000 4 O 4.649315 4.244115 4.789865 0.000000 5 N 5.471703 3.866064 5.515606 2.843438 0.000000 6 N 5.993290 5.175508 6.092996 3.092514 1.352341 7 N 7.660455 5.274819 5.430800 4.464069 2.190563 8 N 2.553194 5.243554 7.421509 2.764730 4.375407 9 N 9.348891 12.642868 13.126828 8.980672 10.104815 10 C 7.268672 5.814257 5.997560 4.048146 2.083751 11 C 6.607146 3.970330 5.092104 3.779813 1.344188 12 C 4.096310 3.020872 5.802529 2.419203 1.447666 13 C 4.035536 2.884012 4.879434 1.404463 2.488638 14 C 2.848875 2.997984 5.891185 2.441344 3.846326 15 C 3.717684 3.809296 5.631757 2.953887 5.045739 16 C 1.733263 4.215125 7.178948 2.944459 4.279874 17 C 1.718020 6.318430 9.539370 4.985599 5.939682 18 C 2.539618 6.326624 8.790782 4.078292 5.342832 19 C 8.191652 11.531752 12.233709 7.951668 9.113690 20 C 3.986079 7.606978 9.482595 4.745088 6.035368 21 C 4.704289 8.679705 10.820399 6.054877 7.004493 22 C 6.078609 9.901928 11.611134 6.935682 7.902870 23 C 6.760629 10.171792 11.196488 6.737439 7.950722 24 C 6.292528 9.279584 9.909852 5.591590 7.111752 25 C 4.975500 7.966970 8.981761 4.463192 6.105490 26 C 5.265087 2.373894 3.622766 2.358778 2.976433 27 C 6.429289 3.622425 2.346917 2.646234 3.597082 28 C 7.599650 4.074818 1.344865 4.030506 4.596362 29 C 7.843393 3.614746 2.351551 4.944147 5.069164 30 C 6.923627 2.342244 3.608194 4.795820 4.647286 31 C 5.599768 1.354631 4.065328 3.685027 3.638191 32 H 8.069192 6.889075 6.623443 4.774462 3.125343 33 H 6.765499 3.344204 4.896943 4.259867 2.133169 34 H 4.127337 4.781754 5.735734 0.974259 3.238432 35 H 2.848754 2.275556 6.230635 3.357463 4.114901 36 H 2.453891 7.229160 10.618231 6.048169 6.864977 37 H 4.432288 8.683765 11.343372 6.556211 7.251015 38 H 6.777338 10.756260 12.650253 7.952538 8.740616 39 H 7.115008 9.724785 9.754581 5.780583 7.443758 40 H 4.914978 7.361413 7.989841 3.627876 5.629805 41 H 6.571626 4.511210 2.587090 2.247671 3.719055 42 H 8.877565 4.500873 2.596515 5.987572 6.031037 43 H 7.362976 2.555109 4.506503 5.765255 5.380724 44 H 4.130755 2.333189 6.146398 3.360548 2.075344 45 H 3.541758 3.867842 6.737338 2.709389 2.045897 46 H 4.208239 4.652593 5.517364 2.616087 5.170194 47 H 3.467289 4.384807 6.609505 3.938535 5.954812 48 H 4.613229 3.475168 4.914300 3.347998 5.237690 6 7 8 9 10 6 N 0.000000 7 N 2.261279 0.000000 8 N 4.473035 6.431825 0.000000 9 N 9.128597 11.226971 7.624314 0.000000 10 C 1.320058 1.359435 5.759427 9.917003 0.000000 11 C 2.203398 1.321498 5.649839 11.283435 2.088211 12 C 2.438202 3.602047 3.345467 9.962088 3.475001 13 C 3.300657 4.376008 2.955725 9.967480 4.273170 14 C 4.630522 5.868250 2.474349 10.036670 5.726813 15 C 5.748389 6.878785 3.182317 10.375369 6.761242 16 C 4.756891 6.436722 1.302952 8.885060 6.015771 17 C 6.083600 8.071565 2.305150 7.760293 7.401690 18 C 5.280693 7.384596 1.379638 6.862077 6.587747 19 C 8.206374 10.360665 6.482067 1.159853 9.079888 20 C 5.645322 7.872809 2.463313 5.387487 6.876139 21 C 6.530344 8.781417 3.726326 4.831224 7.723241 22 C 7.237625 9.493076 4.871015 3.508715 8.324777 23 C 7.161570 9.377010 5.079509 2.595326 8.154319 24 C 6.362013 8.529096 4.247513 3.509323 7.352491 25 C 5.552827 7.738014 2.868452 4.832071 6.672995 26 C 3.993439 4.276097 4.420717 11.308495 4.590070 27 C 4.333602 4.332105 5.187614 11.482398 4.665559 28 C 5.395384 4.861755 6.538698 12.796951 5.476493 29 C 6.089115 5.319194 7.208993 13.881856 6.153879 30 C 5.852899 5.269802 6.682031 13.747539 6.096621 31 C 4.873536 4.766879 5.351340 12.526135 5.363428 32 H 2.099292 2.151357 6.393375 9.637106 1.080838 33 H 3.231540 2.148719 6.123930 12.219772 3.147788 34 H 3.266158 5.015239 1.926651 8.129454 4.388818 35 H 5.106462 6.101207 3.316523 10.930749 6.141752 36 H 6.955377 8.969435 3.347936 7.718696 8.262608 37 H 6.895859 9.101190 4.065798 5.634885 8.113968 38 H 8.056143 10.295384 5.827864 3.491264 9.113323 39 H 6.623051 8.677212 4.887629 3.492339 7.491430 40 H 5.164977 7.235411 2.525434 5.645589 6.255664 41 H 4.126412 4.411659 4.937878 10.681500 4.472756 42 H 7.025146 6.025943 8.283710 14.884387 6.961559 43 H 6.651905 5.947113 7.440827 14.657221 6.870032 44 H 3.262558 3.968856 4.036934 10.874926 4.124870 45 H 2.522312 4.196105 2.737211 9.113194 3.755983 46 H 5.645208 6.910126 3.002147 9.651666 6.643140 47 H 6.656307 7.875519 3.486659 10.576630 7.732322 48 H 6.074750 6.861132 4.184806 11.331586 6.938886 11 12 13 14 15 11 C 0.000000 12 C 2.522732 0.000000 13 C 3.346000 1.553577 0.000000 14 C 4.760632 2.549321 1.563848 0.000000 15 C 5.839248 3.921401 2.560322 1.535523 0.000000 16 C 5.442971 2.967979 2.521229 1.506478 2.487517 17 C 7.220692 4.774826 4.810272 3.917133 4.683939 18 C 6.668100 4.355157 4.256295 3.668888 4.359670 19 C 10.329479 8.891619 8.888996 8.909419 9.277280 20 C 7.372062 5.318595 5.261286 4.931412 5.495151 21 C 8.340631 6.338470 6.491957 6.137539 6.787126 22 C 9.211322 7.409977 7.553976 7.334006 7.902598 23 C 9.214701 7.603332 7.587686 7.528102 7.942652 24 C 8.347660 6.779632 6.569730 6.589204 6.879377 25 C 7.383606 5.594491 5.322204 5.229836 5.568270 26 C 3.218411 2.512454 1.526202 2.538077 3.003617 27 C 3.605754 3.567798 2.533122 3.629200 3.682349 28 C 4.237401 4.702558 3.806431 4.778947 4.685102 29 C 4.539685 5.064350 4.350987 5.133812 5.126369 30 C 4.232636 4.383382 3.849046 4.427660 4.659113 31 C 3.575737 3.107896 2.562987 3.125132 3.625285 32 H 3.131860 4.461640 5.200959 6.636349 7.615738 33 H 1.080464 2.854956 3.538766 4.813065 5.838265 34 H 4.374202 2.655119 1.924537 2.488250 3.076061 35 H 4.872978 2.750140 2.166462 1.092120 2.154528 36 H 8.144684 5.732849 5.869301 4.953795 5.683824 37 H 8.578865 6.487828 6.781194 6.303463 7.067033 38 H 10.039012 8.262313 8.510375 8.263411 8.883008 39 H 8.601204 7.242870 6.914444 7.064465 7.216488 40 H 6.851187 5.129035 4.619303 4.608403 4.789634 41 H 3.912669 3.807893 2.725383 3.871091 3.833107 42 H 5.363150 6.108915 5.433841 6.185473 6.094256 43 H 4.887485 5.066455 4.698349 5.102281 5.372212 44 H 2.733804 1.090361 2.190386 2.808085 4.227054 45 H 3.309125 1.090324 2.180490 2.761811 4.198560 46 H 6.023479 4.220598 2.781924 2.169512 1.092028 47 H 6.795426 4.715452 3.510957 2.171542 1.092354 48 H 5.800568 4.242456 2.824829 2.173982 1.092271 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226546 1.366002 0.000000 19 C 7.734916 6.613698 5.702228 0.000000 20 C 3.596565 2.537505 1.474675 4.227634 0.000000 21 C 4.716918 3.034754 2.503546 3.719620 1.400247 22 C 5.972894 4.411618 3.775458 2.453584 2.420875 23 C 6.316423 5.202723 4.266762 1.435473 2.792161 24 C 5.538462 4.939346 3.764784 2.453836 2.421001 25 C 4.155850 3.756617 2.486823 3.720151 1.399836 26 C 3.866625 6.243135 5.748667 10.259194 6.749793 27 C 4.882212 7.240992 6.555185 10.498934 7.364444 28 C 6.137910 8.534855 7.909235 11.834843 8.745985 29 C 6.585734 8.991389 8.551469 12.880228 9.539530 30 C 5.874165 8.214033 7.955379 12.694392 9.080057 31 C 4.527760 6.848217 6.598245 11.451587 7.747433 32 H 6.811862 8.020973 7.118610 8.895258 7.198407 33 H 5.697750 7.609105 7.193351 11.234618 8.049601 34 H 2.453340 4.195733 3.175966 7.072332 3.772767 35 H 2.120031 4.267250 4.329084 9.790076 5.699071 36 H 3.489709 1.079783 2.208810 6.611472 2.940090 37 H 4.822864 2.753513 2.729216 4.584779 2.161128 38 H 6.859524 5.077149 4.648639 2.675347 3.403689 39 H 6.179910 5.875689 4.633365 2.675783 3.403970 40 H 3.778636 4.023012 2.686474 4.593639 2.150914 41 H 4.904150 7.143661 6.283798 9.741130 6.906015 42 H 7.650930 10.059198 9.629320 13.898922 10.611446 43 H 6.517778 8.773079 8.654881 13.586080 9.854618 44 H 3.356375 5.095685 4.951232 9.787841 6.059440 45 H 2.579238 3.930693 3.508807 8.029755 4.423143 46 H 2.771744 4.805681 4.202326 8.590642 5.102851 47 H 2.697491 4.501054 4.416772 9.468725 5.611800 48 H 3.440352 5.716448 5.412476 10.249784 6.538499 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407643 1.399705 0.000000 24 C 2.789235 2.426710 1.399135 0.000000 25 C 2.414375 2.789147 2.407562 1.386123 0.000000 26 C 8.006065 9.042657 8.998365 7.905103 6.702907 27 C 8.679271 9.581587 9.338179 8.132413 7.057199 28 C 10.062480 10.964911 10.698742 9.472845 8.422033 29 C 10.818539 11.820648 11.681364 10.510950 9.378650 30 C 10.293864 11.396500 11.419802 10.343498 9.121592 31 C 8.937356 10.064414 10.147875 9.122189 7.867888 32 H 7.956645 8.390117 8.114239 7.365388 6.877233 33 H 9.046772 10.005012 10.067250 9.182483 8.135119 34 H 5.092150 5.978737 5.818620 4.709507 3.527194 35 H 6.793342 8.061429 8.385698 7.534681 6.162436 36 H 2.942650 4.262012 5.272451 5.281539 4.281317 37 H 1.084395 2.133402 3.385702 3.873395 3.401951 38 H 2.146876 1.083863 2.157570 3.408471 3.872985 39 H 3.873206 3.408590 2.157001 1.083978 2.147650 40 H 3.395669 3.872699 3.390736 2.142434 1.083568 41 H 8.239548 9.026942 8.651589 7.393066 6.419683 42 H 11.896552 12.887523 12.720246 11.530193 10.419812 43 H 11.021409 12.176209 12.282876 11.252921 9.998283 44 H 6.996741 8.149019 8.469350 7.717456 6.493335 45 H 5.341506 6.428901 6.724402 6.024005 4.851266 46 H 6.461567 7.448759 7.319188 6.159554 4.928052 47 H 6.817088 7.974715 8.117669 7.145218 5.828827 48 H 7.844109 8.946266 8.938127 7.824745 6.542658 26 27 28 29 30 26 C 0.000000 27 C 1.393738 0.000000 28 C 2.405795 1.385322 0.000000 29 C 2.825189 2.428893 1.384941 0.000000 30 C 2.443006 2.785963 2.380739 1.390393 0.000000 31 C 1.394880 2.378952 2.720500 2.394042 1.384292 32 H 5.560235 5.493418 6.271019 7.038359 7.091688 33 H 3.049633 3.543100 3.917867 3.899515 3.445950 34 H 3.196755 3.609085 4.993445 5.876940 5.634920 35 H 2.758349 4.040015 4.998578 5.055644 4.099445 36 H 7.296778 8.316186 9.605006 10.031157 9.209312 37 H 8.304702 9.118609 10.487424 11.129096 10.480095 38 H 10.013997 10.597739 11.981937 12.807535 12.337664 39 H 8.132196 8.175082 9.462483 10.593401 10.567566 40 H 5.898495 6.137983 7.481099 8.486637 8.320610 41 H 2.146030 1.081638 2.146008 3.402896 3.867495 42 H 3.908168 3.404867 2.147679 1.083161 2.162218 43 H 3.410122 3.868856 3.377261 2.162188 1.083384 44 H 2.752642 3.992848 4.928376 4.987574 4.058909 45 H 3.461358 4.469167 5.690085 6.121602 5.430916 46 H 3.332681 3.678695 4.771045 5.476564 5.248729 47 H 4.010208 4.742983 5.666780 5.990055 5.425650 48 H 2.668783 3.205738 3.956664 4.271116 3.875932 31 32 33 34 35 31 C 0.000000 32 H 6.400324 0.000000 33 H 2.983973 4.162671 0.000000 34 H 4.434779 5.024625 4.939205 0.000000 35 H 2.823812 7.125677 4.718220 3.491078 0.000000 36 H 7.845851 8.835071 8.537979 5.235980 5.212304 37 H 9.101441 8.414526 9.218533 5.622657 6.806216 38 H 10.990950 9.136631 10.836808 6.999484 8.928223 39 H 9.422708 7.413199 9.462585 4.996058 8.072191 40 H 7.124907 6.524283 7.562856 2.752584 5.623862 41 H 3.367015 5.155279 4.125961 3.169469 4.522509 42 H 3.386768 7.796835 4.661490 6.930355 6.062935 43 H 2.135604 7.884210 3.961934 6.556514 4.572202 44 H 2.821612 5.160916 2.696411 3.633597 2.562877 45 H 4.113809 4.605240 3.796850 2.539653 3.070264 46 H 4.259310 7.389827 6.180170 2.648106 3.061425 47 H 4.432781 8.586462 6.758302 3.889409 2.512465 48 H 3.077039 7.833430 5.640833 3.742920 2.474113 36 37 38 39 40 36 H 0.000000 37 H 2.336573 0.000000 38 H 4.726966 2.457432 0.000000 39 H 6.291902 4.957332 4.303446 0.000000 40 H 4.747503 4.298073 4.956545 2.472115 0.000000 41 H 8.219413 8.790398 10.065411 7.333236 5.455742 42 H 11.095078 12.212167 13.878912 11.571888 9.508101 43 H 9.719298 11.123936 13.085600 11.529389 9.238836 44 H 5.985786 7.000153 8.945248 8.242142 6.075797 45 H 4.836266 5.447264 7.240976 6.598542 4.560931 46 H 5.816511 6.899001 8.475699 6.380857 4.040753 47 H 5.392971 7.007420 8.908533 7.556276 5.158063 48 H 6.714240 8.125788 9.936780 8.085801 5.700245 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950472 2.518457 0.000000 44 H 4.475667 5.984503 4.538708 0.000000 45 H 4.538542 7.176760 6.087466 1.771985 0.000000 46 H 3.518218 6.436470 6.083197 4.762276 4.411185 47 H 4.911831 6.909532 6.006140 4.907076 4.852919 48 H 3.563614 5.172378 4.574240 4.424369 4.756175 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774625 1.771165 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319197 0.0729731 0.0655459 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4708394899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4283837132 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000120 -0.000009 0.000073 Rot= 1.000000 0.000002 -0.000002 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1332 711. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1283 226. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728021 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002786 -0.000007637 0.000001151 2 9 -0.000001850 -0.000000828 0.000002069 3 9 -0.000002056 0.000001754 -0.000000738 4 8 -0.000012842 -0.000008941 0.000010341 5 7 -0.000015659 -0.000014904 0.000000244 6 7 0.000012903 0.000004855 0.000000099 7 7 -0.000003752 -0.000000460 0.000005584 8 7 -0.000005314 0.000005545 -0.000009897 9 7 0.000001997 -0.000006795 -0.000000489 10 6 0.000013415 -0.000010874 0.000005164 11 6 0.000002403 -0.000005937 -0.000003052 12 6 0.000010143 0.000000415 -0.000003839 13 6 0.000005637 0.000000982 0.000004763 14 6 0.000000369 0.000009204 0.000006362 15 6 -0.000002183 0.000005534 0.000005852 16 6 0.000007435 0.000000792 -0.000000361 17 6 0.000001857 0.000008077 -0.000000643 18 6 -0.000013682 -0.000004847 0.000009540 19 6 -0.000015253 0.000012878 -0.000015533 20 6 -0.000006728 0.000005541 0.000003052 21 6 0.000003808 -0.000001813 0.000001481 22 6 0.000012923 -0.000014388 -0.000008110 23 6 0.000000669 -0.000009810 0.000016719 24 6 -0.000003176 0.000001042 0.000006874 25 6 0.000014919 -0.000006769 -0.000009722 26 6 0.000001188 0.000006578 -0.000000100 27 6 0.000008373 0.000001383 -0.000010598 28 6 0.000000409 -0.000008242 0.000009972 29 6 -0.000001126 0.000000784 -0.000007750 30 6 0.000002285 0.000004710 -0.000009572 31 6 -0.000004933 0.000004404 0.000013602 32 1 -0.000000097 -0.000001245 -0.000001098 33 1 -0.000003687 0.000003887 -0.000006596 34 1 0.000002591 0.000001428 -0.000004697 35 1 0.000000823 -0.000000840 -0.000001862 36 1 0.000007065 0.000003204 0.000000991 37 1 -0.000000705 0.000003584 0.000001830 38 1 -0.000000166 0.000002200 -0.000001372 39 1 0.000000235 -0.000002678 -0.000003212 40 1 -0.000003075 -0.000000510 -0.000001598 41 1 -0.000003859 0.000000675 -0.000001734 42 1 0.000000416 0.000000227 -0.000000311 43 1 -0.000003289 0.000002587 0.000003662 44 1 -0.000008601 -0.000002022 -0.000000497 45 1 0.000004289 0.000009327 -0.000003303 46 1 0.000000356 0.000001397 -0.000000190 47 1 -0.000000302 0.000003458 0.000001086 48 1 -0.000001385 0.000003092 -0.000003564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016719 RMS 0.000006354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000021221 RMS 0.000004134 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 DE= 1.19D-08 DEPred=-2.28D-10 R=-5.22D+01 Trust test=-5.22D+01 RLast= 8.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00001 0.00199 0.00287 0.00475 0.00529 Eigenvalues --- 0.00696 0.00786 0.00930 0.01266 0.01331 Eigenvalues --- 0.01499 0.01629 0.01802 0.01888 0.01955 Eigenvalues --- 0.01986 0.02049 0.02075 0.02107 0.02150 Eigenvalues --- 0.02181 0.02205 0.02229 0.02254 0.02323 Eigenvalues --- 0.02363 0.02427 0.02481 0.02637 0.02782 Eigenvalues --- 0.02981 0.03229 0.03457 0.03806 0.04051 Eigenvalues --- 0.04779 0.04980 0.05241 0.05337 0.05463 Eigenvalues --- 0.05636 0.05795 0.06138 0.06380 0.07097 Eigenvalues --- 0.07523 0.07827 0.08318 0.08746 0.11638 Eigenvalues --- 0.12117 0.12966 0.13581 0.14034 0.14578 Eigenvalues --- 0.14747 0.15166 0.15302 0.15470 0.15588 Eigenvalues --- 0.15863 0.15907 0.15995 0.16655 0.17142 Eigenvalues --- 0.17504 0.17938 0.18404 0.20073 0.20680 Eigenvalues --- 0.20944 0.21424 0.21652 0.21814 0.22121 Eigenvalues --- 0.22461 0.22759 0.22972 0.23683 0.23911 Eigenvalues --- 0.24712 0.24827 0.25378 0.26794 0.26967 Eigenvalues --- 0.27905 0.28587 0.29164 0.29678 0.30333 Eigenvalues --- 0.31362 0.32196 0.33414 0.34040 0.34105 Eigenvalues --- 0.34454 0.34510 0.34779 0.34904 0.35091 Eigenvalues --- 0.35170 0.35391 0.35476 0.35499 0.35564 Eigenvalues --- 0.35643 0.35797 0.36126 0.36246 0.36730 Eigenvalues --- 0.37415 0.38267 0.38727 0.39214 0.40480 Eigenvalues --- 0.40904 0.41614 0.42849 0.43468 0.43979 Eigenvalues --- 0.45465 0.45575 0.46218 0.46462 0.46636 Eigenvalues --- 0.47790 0.48675 0.48818 0.49309 0.50177 Eigenvalues --- 0.50847 0.52663 0.53391 0.54517 0.59441 Eigenvalues --- 0.60985 0.66153 1.24633 Eigenvalue 1 is 1.21D-05 Eigenvector: D36 D37 D38 D33 D34 1 0.28594 0.27501 0.26459 0.26054 0.24961 D35 D67 D63 D65 D30 1 0.23919 -0.23887 -0.23608 -0.23236 0.20827 En-DIIS/RFO-DIIS IScMMF= 0 using points: 161 160 159 158 157 RFO step: Lambda=-8.27057922D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01138 0.69014 0.15747 0.14112 -0.00012 Iteration 1 RMS(Cart)= 0.00017831 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00003 0.00002 0.00004 3.27543 R2 3.24659 0.00000 -0.00001 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00001 0.00001 2.54144 R5 2.65405 0.00000 -0.00002 0.00001 -0.00001 2.65404 R6 1.84108 -0.00001 -0.00001 0.00001 0.00000 1.84108 R7 2.55555 0.00001 0.00002 0.00000 0.00002 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73569 -0.00002 -0.00004 0.00000 -0.00004 2.73565 R10 2.49455 -0.00001 -0.00001 0.00000 -0.00002 2.49453 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49727 0.00000 0.00000 0.00001 0.00001 2.49728 R13 2.46222 -0.00001 -0.00001 0.00000 -0.00002 2.46220 R14 2.60714 0.00001 0.00001 0.00000 0.00002 2.60716 R15 2.19180 0.00000 0.00000 0.00001 0.00001 2.19181 R16 2.04249 0.00000 -0.00001 0.00000 -0.00001 2.04248 R17 2.04178 0.00001 0.00003 0.00000 0.00002 2.04181 R18 2.93583 -0.00001 -0.00004 0.00000 -0.00004 2.93579 R19 2.06048 0.00001 0.00002 -0.00001 0.00001 2.06050 R20 2.06041 -0.00001 -0.00001 0.00000 -0.00002 2.06040 R21 2.95524 -0.00001 -0.00002 0.00000 -0.00001 2.95523 R22 2.88410 0.00001 0.00003 0.00000 0.00003 2.88413 R23 2.90172 -0.00001 -0.00001 0.00000 -0.00002 2.90170 R24 2.84683 0.00000 0.00000 0.00001 0.00001 2.84684 R25 2.06381 0.00000 -0.00001 0.00000 -0.00001 2.06380 R26 2.06363 0.00000 0.00000 0.00000 0.00001 2.06364 R27 2.06425 0.00000 -0.00001 0.00000 -0.00001 2.06424 R28 2.06409 0.00000 0.00001 -0.00001 0.00001 2.06410 R29 2.58137 -0.00001 -0.00002 0.00000 -0.00002 2.58135 R30 2.04049 0.00000 -0.00001 0.00000 -0.00001 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00001 2.78674 R32 2.71265 -0.00002 -0.00006 -0.00001 -0.00006 2.71259 R33 2.64608 0.00000 0.00000 0.00000 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0.00001 -0.00003 0.02719 D103 0.00179 0.00000 -0.00004 0.00001 -0.00003 0.00176 D104 3.13857 0.00000 0.00001 0.00001 0.00002 3.13858 D105 -0.02218 0.00000 0.00002 -0.00002 0.00000 -0.02218 D106 3.10861 0.00000 0.00009 0.00000 0.00009 3.10869 D107 -3.13277 0.00000 -0.00003 -0.00002 -0.00004 -3.13282 D108 -0.00198 0.00000 0.00005 0.00000 0.00004 -0.00194 D109 3.13920 0.00000 -0.00002 0.00001 -0.00001 3.13918 D110 -0.00042 0.00000 0.00000 -0.00001 -0.00001 -0.00043 D111 0.00245 0.00000 -0.00006 0.00000 -0.00006 0.00239 D112 -3.13716 0.00000 -0.00004 -0.00001 -0.00006 -3.13722 D113 -3.14048 0.00000 0.00005 -0.00001 0.00004 -3.14044 D114 0.00058 0.00000 0.00003 -0.00002 0.00001 0.00060 D115 -0.00087 0.00000 0.00003 0.00001 0.00004 -0.00083 D116 3.14019 0.00000 0.00001 0.00000 0.00001 3.14021 D117 0.00071 0.00000 -0.00002 0.00000 -0.00003 0.00068 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00011 0.00000 0.00002 0.00000 0.00002 0.00013 D121 3.13171 0.00000 0.00005 0.00002 0.00007 3.13178 D122 0.00074 0.00000 -0.00002 0.00000 -0.00001 0.00072 D123 -0.00877 0.00000 0.00004 0.00002 0.00005 -0.00871 D124 -3.13974 0.00000 -0.00004 0.00001 -0.00003 -3.13977 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000703 0.000006 NO RMS Displacement 0.000178 0.000004 NO Predicted change in Energy=-1.217884D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992975 7.927468 6.677105 2 9 0 -2.007183 10.812344 2.835694 3 9 0 2.411777 9.469629 -0.000304 4 8 0 1.072936 8.393413 4.470980 5 7 0 1.117355 11.169467 5.084566 6 7 0 2.151582 10.906264 5.915203 7 7 0 2.700185 12.550232 4.462710 8 7 0 -0.511383 7.358230 6.486195 9 7 0 3.789903 4.282279 11.978693 10 6 0 3.071595 11.758800 5.503754 11 6 0 1.464605 12.144876 4.227340 12 6 0 -0.104895 10.396103 5.145244 13 6 0 -0.064541 9.169011 4.193327 14 6 0 -1.365240 8.319405 4.372081 15 6 0 -1.373787 7.104217 3.433442 16 6 0 -1.499389 7.859250 5.800279 17 6 0 -2.209315 7.235501 8.040427 18 6 0 -0.890961 7.007091 7.765276 19 6 0 2.997958 4.744585 11.268506 20 6 0 0.109698 6.429065 8.681380 21 6 0 -0.108442 6.398447 10.064188 22 6 0 0.832814 5.843696 10.916356 23 6 0 2.017597 5.316440 10.389665 24 6 0 2.251425 5.349297 9.010595 25 6 0 1.300713 5.902880 8.167369 26 6 0 0.062323 9.652427 2.751262 27 6 0 1.187820 9.325545 1.996986 28 6 0 1.313047 9.799826 0.701435 29 6 0 0.352694 10.600435 0.105754 30 6 0 -0.775821 10.932707 0.846865 31 6 0 -0.899433 10.457806 2.141278 32 1 0 4.042547 11.816027 5.975115 33 1 0 0.795426 12.524257 3.468591 34 1 0 0.904846 7.946684 5.320310 35 1 0 -2.219858 8.956985 4.135791 36 1 0 -2.757835 7.021798 8.945623 37 1 0 -1.011696 6.825435 10.485773 38 1 0 0.658189 5.825464 11.985901 39 1 0 3.170227 4.940958 8.605535 40 1 0 1.475583 5.924642 7.098227 41 1 0 1.961160 8.705530 2.429954 42 1 0 0.485175 10.954021 -0.909463 43 1 0 -1.559172 11.555998 0.432624 44 1 0 -0.946107 11.045240 4.900532 45 1 0 -0.210477 10.061406 6.177532 46 1 0 -0.494575 6.482341 3.614525 47 1 0 -2.270367 6.502818 3.599852 48 1 0 -1.365097 7.426666 2.389883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904155 0.000000 3 F 8.727966 5.419684 0.000000 4 O 4.649271 4.244116 4.789897 0.000000 5 N 5.471888 3.866225 5.515512 2.843403 0.000000 6 N 5.993346 5.175667 6.093016 3.092520 1.352354 7 N 7.660650 5.275106 5.430634 4.463984 2.190563 8 N 2.553189 5.243517 7.421424 2.764554 4.375258 9 N 9.348886 12.642878 13.126469 8.980483 10.104695 10 C 7.268760 5.814491 5.997525 4.048097 2.083767 11 C 6.607412 3.970596 5.091862 3.779714 1.344188 12 C 4.096555 3.020923 5.802470 2.419233 1.447642 13 C 4.035629 2.884019 4.879453 1.404457 2.488576 14 C 2.848906 2.997886 5.891233 2.441304 3.846267 15 C 3.717642 3.809029 5.631721 2.953805 5.045618 16 C 1.733285 4.215137 7.178948 2.944354 4.279852 17 C 1.718019 6.318537 9.539349 4.985468 5.939692 18 C 2.539621 6.326664 8.790699 4.078133 5.342744 19 C 8.191641 11.531758 12.233385 7.951478 9.113555 20 C 3.986089 7.606994 9.482417 4.744887 6.035218 21 C 4.704335 8.679794 10.820243 6.054711 7.004417 22 C 6.078653 9.902027 11.610942 6.935531 7.902821 23 C 6.760651 10.171838 11.196241 6.737283 7.950626 24 C 6.292525 9.279549 9.909548 5.591385 7.111555 25 C 4.975500 7.966917 8.981483 4.462951 6.105263 26 C 5.265223 2.373898 3.622770 2.358789 2.976375 27 C 6.429399 3.622436 2.346913 2.646264 3.596965 28 C 7.599749 4.074823 1.344870 4.030524 4.596308 29 C 7.843527 3.614761 2.351551 4.944178 5.069228 30 C 6.923794 2.342260 3.608195 4.795844 4.647394 31 C 5.599934 1.354630 4.065338 3.685034 3.638247 32 H 8.069216 6.889309 6.623490 4.774442 3.125358 33 H 6.765871 3.344521 4.896588 4.259773 2.133183 34 H 4.127259 4.781760 5.735776 0.974260 3.238374 35 H 2.848840 2.275487 6.230740 3.357448 4.114880 36 H 2.453916 7.229312 10.618209 6.048022 6.864985 37 H 4.432369 8.683901 11.343268 6.556064 7.250966 38 H 6.777370 10.756369 12.650064 7.952384 8.740574 39 H 7.114995 9.724702 9.754208 5.780365 7.443510 40 H 4.914944 7.361282 7.989526 3.627586 5.629507 41 H 6.571691 4.511212 2.587094 2.247698 3.718865 42 H 8.877700 4.500902 2.596495 5.987599 6.031123 43 H 7.363122 2.555089 4.506528 5.765263 5.380870 44 H 4.131148 2.333169 6.146228 3.360541 2.075374 45 H 3.541971 3.867808 6.737364 2.709552 2.045853 46 H 4.208300 4.652256 5.517042 2.615875 5.169960 47 H 3.467171 4.384657 6.609505 3.938386 5.954716 48 H 4.613140 3.474743 4.914414 3.348070 5.237599 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472802 6.431605 0.000000 9 N 9.128372 11.226599 7.624308 0.000000 10 C 1.320050 1.359442 5.759161 9.916611 0.000000 11 C 2.203402 1.321503 5.649684 11.283214 2.088230 12 C 2.438194 3.602027 3.345453 9.962144 3.474990 13 C 3.300623 4.375950 2.955645 9.967387 4.273123 14 C 4.630454 5.868202 2.474349 10.036654 5.726746 15 C 5.748298 6.878643 3.182383 10.375371 6.761121 16 C 4.756794 6.436678 1.302941 8.885051 6.015672 17 C 6.083462 8.071531 2.305141 7.760288 7.401551 18 C 5.280472 7.384421 1.379647 6.862067 6.587493 19 C 8.206125 10.360291 6.482061 1.159857 9.079482 20 C 5.645027 7.872514 2.463316 5.387474 6.875770 21 C 6.530100 8.781196 3.726337 4.831210 7.722926 22 C 7.237422 9.492852 4.871038 3.508697 8.324474 23 C 7.161347 9.376698 5.079541 2.595297 8.153959 24 C 6.361706 8.528664 4.247531 3.509280 7.352030 25 C 5.552484 7.737591 2.868464 4.832039 6.672531 26 C 3.993449 4.276055 4.420656 11.308352 4.590069 27 C 4.333582 4.331934 5.187544 11.482153 4.665485 28 C 5.395435 4.861695 6.538607 12.796667 5.476526 29 C 6.089272 5.319351 7.208921 13.881649 6.154075 30 C 5.853071 5.270042 6.681979 13.747422 6.096855 31 C 4.873635 4.767027 5.351286 12.526043 5.363571 32 H 2.099287 2.151363 6.393077 9.636604 1.080835 33 H 3.231559 2.148733 6.123848 12.219612 3.147818 34 H 3.266093 5.015114 1.926466 8.129298 4.388699 35 H 5.106416 6.101239 3.316519 10.930746 6.141739 36 H 6.955207 8.969396 3.347913 7.718636 8.262439 37 H 6.895622 9.101024 4.065810 5.634873 8.113684 38 H 8.055937 10.295176 5.827868 3.491290 9.113026 39 H 6.622719 8.676693 4.887644 3.492284 7.490911 40 H 5.164599 7.234918 2.525430 5.645563 6.255158 41 H 4.126312 4.411348 4.937790 10.681192 4.472557 42 H 7.025330 6.026143 8.283634 14.884150 6.961795 43 H 6.652107 5.947455 7.440755 14.657124 6.870334 44 H 3.262599 3.968895 4.036998 10.875100 4.124921 45 H 2.522286 4.196049 2.737330 9.113442 3.755945 46 H 5.645030 6.909791 3.002324 9.651753 6.642873 47 H 6.656186 7.875412 3.486649 10.576513 7.732188 48 H 6.074744 6.861054 4.184887 11.331658 6.938863 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345926 1.553554 0.000000 14 C 4.760588 2.549299 1.563842 0.000000 15 C 5.839091 3.921335 2.560259 1.535513 0.000000 16 C 5.442976 2.968048 2.521221 1.506482 2.487523 17 C 7.220754 4.774943 4.810270 3.917151 4.683979 18 C 6.668022 4.355212 4.256253 3.668907 4.359741 19 C 10.329254 8.891663 8.888903 8.909406 9.277297 20 C 7.371888 5.318618 5.261205 4.931418 5.495217 21 C 8.340547 6.338555 6.491915 6.137565 6.787194 22 C 9.211241 7.410091 7.553945 7.334038 7.902658 23 C 9.214531 7.603414 7.587636 7.528128 7.942712 24 C 8.347366 6.779634 6.569626 6.589205 6.879429 25 C 7.383306 5.594464 5.322081 5.229829 5.568324 26 C 3.218308 2.512403 1.526216 2.538097 3.003524 27 C 3.605512 3.567735 2.533145 3.629257 3.682327 28 C 4.237244 4.702504 3.806440 4.778966 4.685003 29 C 4.539727 5.064346 4.351013 5.133804 5.126187 30 C 4.232785 4.383394 3.849071 4.427630 4.658893 31 C 3.575827 3.107879 2.562995 3.125095 3.625088 32 H 3.131875 4.461630 5.200927 6.636282 7.615637 33 H 1.080477 2.854958 3.538709 4.813061 5.838112 34 H 4.374097 2.655160 1.924548 2.488242 3.076067 35 H 4.873017 2.750114 2.166484 1.092114 2.154503 36 H 8.144760 5.732967 5.869299 4.953826 5.683883 37 H 8.578840 6.487928 6.781174 6.303504 7.067121 38 H 10.038951 8.262422 8.510338 8.263429 8.883056 39 H 8.600824 7.242834 6.914315 7.064454 7.216530 40 H 6.850798 5.128939 4.619130 4.608366 4.789672 41 H 3.912322 3.807810 2.725392 3.871161 3.833153 42 H 5.363223 6.108923 5.433867 6.185463 6.094059 43 H 4.887727 5.066465 4.698352 5.102202 5.371930 44 H 2.733846 1.090367 2.190327 2.808044 4.226929 45 H 3.309078 1.090316 2.180536 2.761828 4.198605 46 H 6.023141 4.220484 2.781750 2.169505 1.092032 47 H 6.795334 4.715419 3.510906 2.171539 1.092350 48 H 5.800429 4.242368 2.824823 2.173958 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431321 0.000000 18 C 2.226561 1.365993 0.000000 19 C 7.734906 6.613686 5.702214 0.000000 20 C 3.596572 2.537515 1.474679 4.227616 0.000000 21 C 4.716948 3.034788 2.503554 3.719592 1.400243 22 C 5.972928 4.411648 3.775473 2.453549 2.420883 23 C 6.316450 5.202740 4.266782 1.435439 2.792177 24 C 5.538465 4.939352 3.764796 2.453803 2.421007 25 C 4.155848 3.756633 2.486845 3.720125 1.399855 26 C 3.866643 6.243167 5.748642 10.259060 6.749711 27 C 4.882228 7.240994 6.555130 10.498708 7.364310 28 C 6.137902 8.534847 7.909164 11.834584 8.745833 29 C 6.585736 8.991425 8.551437 12.880040 9.539431 30 C 5.874180 8.214108 7.955383 12.694284 9.080008 31 C 4.527773 6.848285 6.598247 11.451499 7.747389 32 H 6.811733 8.020755 7.118289 8.894742 7.197953 33 H 5.697827 7.609277 7.193367 11.234461 8.049519 34 H 2.453235 4.195571 3.175786 7.072170 3.772561 35 H 2.120051 4.267294 4.329112 9.790073 5.699086 36 H 3.489728 1.079779 2.208768 6.611401 2.940051 37 H 4.822911 2.753573 2.729227 4.584749 2.161126 38 H 6.859544 5.077159 4.648633 2.675346 3.403680 39 H 6.179904 5.875692 4.633378 2.675752 3.403976 40 H 3.778603 4.023005 2.686481 4.593624 2.150921 41 H 4.904149 7.143616 6.283705 9.740844 6.905833 42 H 7.650931 10.059235 9.629284 13.898708 10.611337 43 H 6.517763 8.773143 8.654874 13.585989 9.854569 44 H 3.356516 5.095955 4.951409 9.788002 6.059588 45 H 2.579361 3.930836 3.508964 8.029985 4.423309 46 H 2.771832 4.805850 4.202525 8.590751 5.103039 47 H 2.697442 4.501029 4.416764 9.468626 5.611780 48 H 3.440344 5.716459 5.412550 10.249866 6.538590 21 22 23 24 25 21 C 0.000000 22 C 1.385605 0.000000 23 C 2.407638 1.399683 0.000000 24 C 2.789220 2.426687 1.399139 0.000000 25 C 2.414379 2.789150 2.407578 1.386123 0.000000 26 C 8.006025 9.042613 8.998282 7.904957 6.702756 27 C 8.679167 9.581465 9.338015 8.132190 7.056983 28 C 10.062364 10.964771 10.698549 9.472587 8.421788 29 C 10.818492 11.820584 11.681239 10.510749 9.378455 30 C 10.293879 11.396508 11.419749 10.343364 9.121454 31 C 8.937370 10.064427 10.147838 9.122077 7.867768 32 H 7.956218 8.389696 8.113773 7.364839 6.876695 33 H 9.046791 10.005024 10.067155 9.182255 8.134892 34 H 5.091972 5.978585 5.818485 4.709342 3.526981 35 H 6.793385 8.061479 8.385734 7.534686 6.162435 36 H 2.942624 4.261980 5.272405 5.281492 4.281293 37 H 1.084398 2.133408 3.385693 3.873382 3.401961 38 H 2.146861 1.083860 2.157560 3.408458 3.872985 39 H 3.873192 3.408567 2.157003 1.083980 2.147642 40 H 3.395667 3.872701 3.390760 2.142453 1.083568 41 H 8.239382 9.026754 8.651365 7.392793 6.419422 42 H 11.896498 12.887446 12.720100 11.529967 10.419598 43 H 11.021432 12.176232 12.282835 11.252794 9.998148 44 H 6.996979 8.149280 8.469550 7.717552 6.493404 45 H 5.341702 6.429152 6.724663 6.024217 4.851442 46 H 6.461756 7.448931 7.319348 6.159698 4.928207 47 H 6.817071 7.974673 8.117616 7.145163 5.828786 48 H 7.844194 8.946360 8.938243 7.824866 6.542768 26 27 28 29 30 26 C 0.000000 27 C 1.393745 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825199 2.428897 1.384951 0.000000 30 C 2.443016 2.785970 2.380743 1.390394 0.000000 31 C 1.394880 2.378961 2.720506 2.394060 1.384310 32 H 5.560268 5.493403 6.271119 7.038614 7.091958 33 H 3.049493 3.542788 3.917602 3.899458 3.446055 34 H 3.196781 3.609129 4.993473 5.876977 5.634951 35 H 2.758425 4.040123 4.998660 5.055705 4.099482 36 H 7.296822 8.316189 9.605007 10.031218 9.209423 37 H 8.304701 9.118548 10.487359 11.129105 10.480165 38 H 10.013953 10.597618 11.981802 12.807481 12.337683 39 H 8.132006 8.174807 9.462163 10.593133 10.567370 40 H 5.898287 6.137720 7.480803 8.486378 8.320400 41 H 2.146027 1.081635 2.145999 3.402901 3.867499 42 H 3.908178 3.404863 2.147680 1.083162 2.162233 43 H 3.410119 3.868864 3.377283 2.162215 1.083386 44 H 2.752493 3.992689 4.928209 4.987447 4.058802 45 H 3.461360 4.469193 5.690096 6.121618 5.430910 46 H 3.332386 3.678409 4.770671 5.476133 5.248313 47 H 4.010185 4.742997 5.666740 5.989961 5.425543 48 H 2.668733 3.205853 3.956666 4.270933 3.875626 31 32 33 34 35 31 C 0.000000 32 H 6.400487 0.000000 33 H 2.984045 4.162697 0.000000 34 H 4.434794 5.024515 4.939130 0.000000 35 H 2.823840 7.125654 4.718318 3.491069 0.000000 36 H 7.845950 8.834803 8.538185 5.235794 5.212375 37 H 9.101501 8.414120 9.218628 5.622485 6.806278 38 H 10.990969 9.136207 10.836846 6.999323 8.928259 39 H 9.422546 7.412599 9.462257 4.995903 8.072181 40 H 7.124719 6.523734 7.562526 2.752342 5.623826 41 H 3.367015 5.155146 4.125576 3.169511 4.522612 42 H 3.386796 7.797138 4.661464 6.930387 6.062998 43 H 2.135598 7.884547 3.962165 6.556523 4.572179 44 H 2.821479 5.160960 2.696457 3.633633 2.562827 45 H 4.113775 4.605202 3.796820 2.539847 3.070189 46 H 4.258954 7.389591 6.179817 2.648090 3.061402 47 H 4.432700 8.586323 6.758257 3.889306 2.512512 48 H 3.076761 7.833454 5.640648 3.743055 2.474003 36 37 38 39 40 36 H 0.000000 37 H 2.336583 0.000000 38 H 4.726915 2.457405 0.000000 39 H 6.291858 4.957320 4.303436 0.000000 40 H 4.747468 4.298075 4.956544 2.472131 0.000000 41 H 8.219356 8.790270 10.065219 7.332916 5.455446 42 H 11.095144 12.212176 13.878849 11.571587 9.507821 43 H 9.719409 11.124017 13.085638 11.529200 9.238624 44 H 5.986085 7.000427 8.945518 8.242179 6.075770 45 H 4.836380 5.447421 7.241197 6.598739 4.561063 46 H 5.816697 6.899215 8.475865 6.380974 4.040882 47 H 5.392980 7.007441 8.908483 7.556212 5.158009 48 H 6.714266 8.125872 9.936856 8.085929 5.700355 41 42 43 44 45 41 H 0.000000 42 H 4.287884 0.000000 43 H 4.950477 2.518517 0.000000 44 H 4.475510 5.984390 4.538603 0.000000 45 H 4.538584 7.176781 6.087425 1.771951 0.000000 46 H 3.518012 6.436016 6.082750 4.762115 4.411283 47 H 4.911865 6.909424 6.005976 4.907039 4.852950 48 H 3.563858 5.172178 4.573829 4.424138 4.756184 46 47 48 46 H 0.000000 47 H 1.775970 0.000000 48 H 1.774628 1.771167 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319141 0.0729754 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4806114832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4381553775 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000137 -0.000025 -0.000037 Rot= 1.000000 -0.000001 0.000002 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3670 3509. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 3670 3509. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002728 0.000001762 -0.000000102 2 9 0.000000044 0.000002539 0.000001564 3 9 -0.000004434 0.000000803 0.000000841 4 8 -0.000003080 -0.000000119 0.000003685 5 7 0.000003799 -0.000001286 0.000002079 6 7 0.000001209 -0.000003766 0.000000362 7 7 -0.000001589 -0.000004632 -0.000000023 8 7 0.000000789 -0.000000111 -0.000000371 9 7 -0.000004232 -0.000000568 -0.000005724 10 6 0.000001968 0.000000671 -0.000001403 11 6 0.000004461 0.000002927 0.000000023 12 6 0.000000015 0.000001404 -0.000000437 13 6 0.000001990 -0.000004036 0.000000296 14 6 0.000003351 0.000002329 0.000005061 15 6 -0.000002278 0.000001491 0.000000137 16 6 -0.000005076 0.000001567 0.000000706 17 6 0.000001326 0.000000908 0.000001364 18 6 -0.000002090 0.000000538 0.000001191 19 6 0.000005731 -0.000005922 0.000004051 20 6 0.000001059 -0.000000212 -0.000000823 21 6 0.000002509 -0.000001426 0.000002796 22 6 -0.000003036 0.000000407 -0.000004284 23 6 -0.000000727 -0.000001429 -0.000003185 24 6 -0.000002624 -0.000000073 -0.000002021 25 6 0.000001253 -0.000002518 -0.000000515 26 6 -0.000001355 0.000001345 0.000000241 27 6 0.000000571 -0.000001294 0.000000731 28 6 0.000000926 -0.000001036 -0.000003415 29 6 0.000000498 0.000001496 -0.000000327 30 6 -0.000000141 0.000000814 0.000002561 31 6 -0.000000578 0.000001405 -0.000000899 32 1 0.000002251 -0.000002369 -0.000001392 33 1 0.000002094 0.000000037 -0.000000299 34 1 0.000000104 0.000001991 -0.000002713 35 1 -0.000001419 0.000002426 0.000001235 36 1 0.000000456 0.000001936 0.000000354 37 1 0.000000045 0.000000797 0.000001044 38 1 0.000000400 -0.000001027 0.000000875 39 1 -0.000000045 -0.000002901 -0.000002341 40 1 -0.000000135 -0.000001252 -0.000001115 41 1 -0.000001286 0.000000112 -0.000000647 42 1 -0.000001287 0.000000614 0.000000549 43 1 -0.000000203 0.000001785 0.000000671 44 1 -0.000000973 0.000001779 0.000000186 45 1 0.000003502 -0.000001106 0.000000155 46 1 -0.000002602 0.000001801 0.000000395 47 1 -0.000002072 0.000001149 0.000000495 48 1 -0.000001815 0.000000253 -0.000001612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005922 RMS 0.000002086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006135 RMS 0.000000980 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 DE= -1.14D-08 DEPred=-1.22D-08 R= 9.39D-01 Trust test= 9.39D-01 RLast= 9.67D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00072 0.00205 0.00306 0.00389 0.00528 Eigenvalues --- 0.00721 0.00770 0.00922 0.01320 0.01378 Eigenvalues --- 0.01562 0.01602 0.01794 0.01898 0.01945 Eigenvalues --- 0.02007 0.02065 0.02072 0.02116 0.02161 Eigenvalues --- 0.02187 0.02197 0.02230 0.02255 0.02335 Eigenvalues --- 0.02373 0.02445 0.02475 0.02588 0.02799 Eigenvalues --- 0.03005 0.03239 0.03486 0.04063 0.04607 Eigenvalues --- 0.04813 0.05046 0.05265 0.05439 0.05500 Eigenvalues --- 0.05770 0.05839 0.06229 0.06545 0.07336 Eigenvalues --- 0.07715 0.08007 0.08430 0.09160 0.11859 Eigenvalues --- 0.12119 0.12984 0.13915 0.14239 0.14684 Eigenvalues --- 0.15073 0.15271 0.15321 0.15555 0.15774 Eigenvalues --- 0.15861 0.15973 0.16031 0.16728 0.17374 Eigenvalues --- 0.17700 0.18002 0.18383 0.20178 0.20558 Eigenvalues --- 0.21060 0.21450 0.21686 0.21840 0.22368 Eigenvalues --- 0.22707 0.22848 0.23138 0.23778 0.23837 Eigenvalues --- 0.24786 0.25035 0.25383 0.27026 0.27789 Eigenvalues --- 0.28091 0.28525 0.29301 0.29809 0.30407 Eigenvalues --- 0.31518 0.32024 0.33800 0.34030 0.34330 Eigenvalues --- 0.34483 0.34528 0.34737 0.34886 0.35068 Eigenvalues --- 0.35289 0.35332 0.35461 0.35515 0.35560 Eigenvalues --- 0.35627 0.35849 0.36048 0.36357 0.36674 Eigenvalues --- 0.37324 0.38084 0.38635 0.39240 0.40794 Eigenvalues --- 0.41260 0.41787 0.42631 0.43598 0.44284 Eigenvalues --- 0.45539 0.45571 0.46016 0.46528 0.46800 Eigenvalues --- 0.48245 0.48346 0.49053 0.49141 0.50671 Eigenvalues --- 0.51059 0.52566 0.53451 0.54405 0.59143 Eigenvalues --- 0.60679 0.66401 1.26059 En-DIIS/RFO-DIIS IScMMF= 0 using points: 162 161 160 159 158 RFO step: Lambda=-4.48534321D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.13422 0.01053 0.66897 0.06008 0.12620 Iteration 1 RMS(Cart)= 0.00024137 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27543 0.00000 -0.00001 0.00000 -0.00002 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00001 2.55989 R4 2.54144 0.00000 -0.00001 0.00000 -0.00001 2.54142 R5 2.65404 0.00000 -0.00001 0.00000 -0.00001 2.65403 R6 1.84108 0.00000 -0.00001 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00001 0.00001 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00001 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49453 0.00000 0.00000 0.00000 0.00001 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49728 0.00000 -0.00001 -0.00001 -0.00001 2.49726 R13 2.46220 0.00000 0.00000 0.00000 0.00001 2.46221 R14 2.60716 0.00000 0.00000 0.00001 0.00000 2.60716 R15 2.19181 -0.00001 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00001 0.00000 0.00001 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00001 0.00000 0.00000 2.90170 R24 2.84684 0.00000 -0.00001 0.00000 -0.00001 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00001 -0.00001 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 0.00001 0.00001 2.64535 R35 2.61841 0.00000 -0.00001 0.00000 -0.00001 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 -0.00001 2.61939 R41 2.04842 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 -0.00001 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 -0.00001 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00001 0.00001 0.00001 1.86068 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00001 0.00001 2.11295 A5 2.25558 0.00000 0.00000 -0.00001 -0.00001 2.25557 A6 1.78837 0.00000 0.00000 -0.00001 -0.00001 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 -0.00001 0.00000 -0.00001 1.95767 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00001 0.00001 1.95450 A16 1.90067 0.00000 0.00001 0.00000 0.00001 1.90068 A17 1.86026 0.00000 -0.00001 0.00000 -0.00001 1.86025 A18 1.93131 0.00000 0.00001 0.00000 0.00001 1.93132 A19 1.91790 0.00000 -0.00002 -0.00001 -0.00003 1.91787 A20 1.89709 0.00000 0.00002 0.00000 0.00001 1.89710 A21 1.91357 0.00000 -0.00001 0.00000 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0.00001 2.14636 A41 2.15198 0.00000 -0.00001 -0.00001 -0.00002 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 -0.00001 0.00001 0.00000 2.10975 A44 2.24727 0.00000 0.00001 -0.00001 0.00000 2.24727 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11338 0.00000 -0.00001 0.00000 -0.00001 2.11337 A49 2.09042 0.00000 0.00001 0.00000 0.00000 2.09043 A50 2.07938 0.00000 0.00000 0.00000 0.00001 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00001 0.00000 2.07646 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 -0.00001 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08789 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00001 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08326 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05168 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00000 -0.00001 -0.00001 3.14148 A85 3.14191 0.00000 0.00000 0.00000 0.00000 3.14191 D1 0.00025 0.00000 0.00001 0.00000 0.00000 0.00025 D2 3.12760 0.00000 0.00002 0.00002 0.00004 3.12764 D3 0.00807 0.00000 -0.00001 -0.00001 -0.00001 0.00806 D4 -3.11308 0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.26404 0.00000 -0.00001 0.00007 0.00006 1.26410 D6 -0.84944 0.00000 0.00001 0.00006 0.00006 -0.84938 D7 -2.95044 0.00000 0.00000 0.00007 0.00007 -2.95037 D8 0.00509 0.00000 0.00000 0.00000 0.00000 0.00509 D9 3.08664 0.00000 0.00000 0.00001 0.00001 3.08665 D10 -0.00611 0.00000 0.00000 0.00000 0.00000 -0.00610 D11 -3.14018 0.00000 -0.00002 -0.00002 -0.00004 -3.14022 D12 -3.08129 0.00000 0.00000 -0.00001 -0.00001 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0.00000 0.00008 -0.00002 0.00006 3.07460 D32 -1.09234 0.00000 0.00008 -0.00002 0.00006 -1.09228 D33 3.07650 0.00000 0.00010 -0.00001 0.00009 3.07659 D34 -1.08453 0.00000 0.00009 -0.00001 0.00008 -1.08445 D35 1.03178 0.00000 0.00009 -0.00001 0.00008 1.03186 D36 -1.11154 0.00000 0.00011 -0.00002 0.00009 -1.11145 D37 1.01062 0.00000 0.00010 -0.00002 0.00009 1.01071 D38 3.12693 0.00000 0.00010 -0.00002 0.00008 3.12701 D39 -1.04222 0.00000 0.00000 0.00001 0.00002 -1.04220 D40 1.08957 0.00000 0.00000 0.00001 0.00001 1.08958 D41 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D42 3.12836 0.00000 0.00002 0.00001 0.00003 3.12838 D43 -1.02304 0.00000 0.00002 0.00001 0.00002 -1.02302 D44 1.04008 0.00000 0.00002 0.00000 0.00002 1.04010 D45 1.02379 0.00000 0.00002 0.00000 0.00002 1.02381 D46 -3.12761 0.00000 0.00002 0.00000 0.00001 -3.12759 D47 -1.06448 0.00000 0.00002 -0.00001 0.00001 -1.06447 D48 -0.02883 0.00000 -0.00001 0.00002 0.00001 -0.02882 D49 -3.13851 0.00000 -0.00001 0.00000 -0.00001 -3.13852 D50 2.04342 0.00000 -0.00001 0.00002 0.00001 2.04343 D51 -1.06626 0.00000 -0.00001 0.00000 -0.00001 -1.06627 D52 -2.13105 0.00000 -0.00002 0.00003 0.00001 -2.13104 D53 1.04245 0.00000 -0.00001 0.00000 -0.00001 1.04244 D54 1.00701 0.00000 0.00003 -0.00004 -0.00001 1.00700 D55 3.10350 0.00000 0.00002 -0.00004 -0.00002 3.10348 D56 -1.08917 0.00000 0.00003 -0.00003 0.00000 -1.08917 D57 -1.13158 0.00000 0.00003 -0.00002 0.00000 -1.13157 D58 0.96492 0.00000 0.00002 -0.00003 -0.00001 0.96491 D59 3.05543 0.00000 0.00003 -0.00002 0.00001 3.05544 D60 3.08497 0.00000 0.00003 -0.00003 0.00000 3.08497 D61 -1.10172 0.00000 0.00002 -0.00003 -0.00001 -1.10173 D62 0.98880 0.00000 0.00003 -0.00003 0.00000 0.98880 D63 2.36979 0.00000 -0.00006 -0.00017 -0.00023 2.36956 D64 -0.78741 0.00000 -0.00005 -0.00014 -0.00019 -0.78760 D65 -1.76447 0.00000 -0.00006 -0.00017 -0.00024 -1.76471 D66 1.36152 0.00000 -0.00005 -0.00014 -0.00020 1.36132 D67 0.30976 0.00000 -0.00007 -0.00016 -0.00023 0.30953 D68 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0.00000 0.00001 0.00002 3.13922 D87 -3.11602 0.00000 0.00001 0.00000 0.00001 -3.11601 D88 0.01591 0.00000 0.00000 0.00001 0.00001 0.01592 D89 3.13800 0.00000 0.00000 0.00001 0.00001 3.13800 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D92 -3.13154 0.00000 0.00000 -0.00001 -0.00001 -3.13154 D93 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D94 0.00314 0.00000 0.00000 -0.00001 -0.00001 0.00313 D95 -0.00402 0.00000 0.00000 -0.00001 -0.00001 -0.00403 D96 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D97 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D98 -3.13509 0.00000 0.00000 0.00001 0.00001 -3.13508 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13842 D100 0.00335 0.00000 -0.00001 0.00000 0.00000 0.00335 D101 -3.10964 0.00000 0.00000 -0.00003 -0.00003 -3.10967 D102 0.02719 0.00000 -0.00001 -0.00002 -0.00002 0.02717 D103 0.00176 0.00000 -0.00001 0.00000 -0.00001 0.00175 D104 3.13858 0.00000 -0.00001 0.00001 -0.00001 3.13858 D105 -0.02218 0.00000 0.00001 0.00003 0.00004 -0.02214 D106 3.10869 0.00000 0.00000 0.00002 0.00002 3.10872 D107 -3.13282 0.00000 0.00001 0.00000 0.00002 -3.13280 D108 -0.00194 0.00000 0.00001 0.00000 0.00000 -0.00194 D109 3.13918 0.00000 -0.00001 0.00002 0.00001 3.13920 D110 -0.00043 0.00000 0.00001 0.00001 0.00001 -0.00042 D111 0.00239 0.00000 0.00000 0.00001 0.00001 0.00240 D112 -3.13722 0.00000 0.00001 0.00000 0.00001 -3.13722 D113 -3.14044 0.00000 0.00001 -0.00001 -0.00001 -3.14044 D114 0.00060 0.00000 0.00001 -0.00001 0.00001 0.00060 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00001 3.14021 D117 0.00068 0.00000 0.00000 -0.00001 0.00000 0.00068 D118 3.14115 0.00000 0.00001 0.00000 0.00001 3.14116 D119 -3.14035 0.00000 0.00000 -0.00001 -0.00001 -3.14036 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13178 0.00000 -0.00001 0.00000 -0.00001 3.13177 D122 0.00072 0.00000 0.00000 0.00001 0.00000 0.00073 D123 -0.00871 0.00000 -0.00002 -0.00001 -0.00002 -0.00874 D124 -3.13977 0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001189 0.000006 NO RMS Displacement 0.000241 0.000004 NO Predicted change in Energy=-8.277528D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992837 7.927791 6.677218 2 9 0 -2.007195 10.812257 2.835619 3 9 0 2.411861 9.469603 -0.000253 4 8 0 1.073011 8.393547 4.471073 5 7 0 1.117236 11.169666 5.084513 6 7 0 2.151518 10.906587 5.915127 7 7 0 2.699889 12.550597 4.462586 8 7 0 -0.511331 7.358199 6.486207 9 7 0 3.789683 4.281700 11.978615 10 6 0 3.071420 11.759223 5.503630 11 6 0 1.464353 12.145104 4.227262 12 6 0 -0.104940 10.396185 5.145240 13 6 0 -0.064499 9.169067 4.193359 14 6 0 -1.365155 8.319397 4.372107 15 6 0 -1.373597 7.104156 3.433530 16 6 0 -1.499315 7.859313 5.800320 17 6 0 -2.209196 7.235808 8.040543 18 6 0 -0.890893 7.007185 7.765329 19 6 0 2.997800 4.744130 11.268442 20 6 0 0.109726 6.429037 8.681401 21 6 0 -0.108334 6.398554 10.064225 22 6 0 0.832860 5.843660 10.916362 23 6 0 2.017507 5.316140 10.389625 24 6 0 2.251260 5.348871 9.010539 25 6 0 1.300605 5.902586 8.167341 26 6 0 0.062370 9.652433 2.751278 27 6 0 1.187900 9.325574 1.997037 28 6 0 1.313114 9.799782 0.701458 29 6 0 0.352723 10.600304 0.105720 30 6 0 -0.775816 10.932557 0.846797 31 6 0 -0.899420 10.457722 2.141233 32 1 0 4.042384 11.816563 5.974952 33 1 0 0.795123 12.524378 3.468506 34 1 0 0.904909 7.946791 5.320384 35 1 0 -2.219803 8.956916 4.135764 36 1 0 -2.757695 7.022238 8.945782 37 1 0 -1.011474 6.825756 10.485840 38 1 0 0.658293 5.825518 11.985920 39 1 0 3.169959 4.940329 8.605445 40 1 0 1.475413 5.924248 7.098185 41 1 0 1.961271 8.705631 2.430053 42 1 0 0.485191 10.953829 -0.909519 43 1 0 -1.559198 11.555775 0.432504 44 1 0 -0.946231 11.045233 4.900547 45 1 0 -0.210441 10.061478 6.177534 46 1 0 -0.494347 6.482359 3.614687 47 1 0 -2.270135 6.502699 3.599949 48 1 0 -1.364891 7.426532 2.389946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904031 0.000000 3 F 8.727918 5.419681 0.000000 4 O 4.649207 4.244118 4.789903 0.000000 5 N 5.471670 3.866179 5.515534 2.843431 0.000000 6 N 5.993196 5.175632 6.092981 3.092546 1.352357 7 N 7.660421 5.274987 5.430692 4.464064 2.190559 8 N 2.553193 5.243560 7.421404 2.764570 4.375415 9 N 9.348870 12.643036 13.126539 8.980578 10.105182 10 C 7.268590 5.814410 5.997509 4.048159 2.083764 11 C 6.607160 3.970491 5.091951 3.779785 1.344190 12 C 4.096325 3.020933 5.802494 2.419221 1.447645 13 C 4.035528 2.884025 4.879453 1.404452 2.488584 14 C 2.848901 2.997893 5.891210 2.441300 3.846274 15 C 3.717771 3.809062 5.631686 2.953796 5.045628 16 C 1.733277 4.215125 7.178926 2.944344 4.279855 17 C 1.718019 6.318468 9.539309 4.985415 5.939571 18 C 2.539620 6.326669 8.790674 4.078117 5.342808 19 C 8.191628 11.531897 12.233434 7.951559 9.114001 20 C 3.986089 7.607045 9.482404 4.744900 6.035416 21 C 4.704332 8.679816 10.820187 6.054661 7.004504 22 C 6.078643 9.902085 11.610908 6.935513 7.903017 23 C 6.760639 10.171949 11.196265 6.737341 7.951005 24 C 6.292517 9.279691 9.909621 5.591517 7.112056 25 C 4.975497 7.967037 8.981542 4.463080 6.105701 26 C 5.265139 2.373901 3.622769 2.358789 2.976361 27 C 6.429343 3.622441 2.346912 2.646266 3.596967 28 C 7.599689 4.074826 1.344864 4.030527 4.596316 29 C 7.843448 3.614759 2.351544 4.944178 5.069224 30 C 6.923699 2.342259 3.608186 4.795843 4.647376 31 C 5.599831 1.354633 4.065332 3.685032 3.638222 32 H 8.069080 6.889227 6.623436 4.774502 3.125355 33 H 6.765581 3.344382 4.896712 4.259828 2.133185 34 H 4.127200 4.781768 5.735769 0.974258 3.238463 35 H 2.848801 2.275493 6.230714 3.357446 4.114878 36 H 2.453915 7.229218 10.618166 6.047960 6.864813 37 H 4.432367 8.683866 11.343161 6.555949 7.250883 38 H 6.777361 10.756412 12.650008 7.952338 8.740708 39 H 7.114987 9.724884 9.754337 5.780565 7.444144 40 H 4.914942 7.361430 7.989637 3.627820 5.630060 41 H 6.571653 4.511217 2.587098 2.247702 3.718873 42 H 8.877621 4.500898 2.596488 5.987599 6.031126 43 H 7.363019 2.555089 4.506517 5.765262 5.380852 44 H 4.130812 2.333206 6.146318 3.360539 2.075385 45 H 3.541755 3.867867 6.737347 2.709475 2.045851 46 H 4.208423 4.652276 5.517015 2.615845 5.169955 47 H 3.467386 4.384704 6.609467 3.938374 5.954729 48 H 4.613260 3.474811 4.914371 3.348070 5.237623 6 7 8 9 10 6 N 0.000000 7 N 2.261272 0.000000 8 N 4.473025 6.431793 0.000000 9 N 9.128998 11.227332 7.624311 0.000000 10 C 1.320053 1.359441 5.759390 9.917393 0.000000 11 C 2.203408 1.321496 5.649833 11.283783 2.088226 12 C 2.438204 3.602023 3.345550 9.962431 3.474994 13 C 3.300635 4.375965 2.955682 9.967512 4.273139 14 C 4.630491 5.868204 2.474335 10.036648 5.726775 15 C 5.748324 6.878659 3.182275 10.375172 6.761149 16 C 4.756852 6.436690 1.302946 8.885051 6.015725 17 C 6.083407 8.071423 2.305144 7.760265 7.401495 18 C 5.280610 7.384526 1.379649 6.862058 6.587645 19 C 8.206708 10.360953 6.482062 1.159856 9.080199 20 C 5.645320 7.872790 2.463317 5.387464 6.876099 21 C 6.530261 8.781350 3.726331 4.831200 7.723124 22 C 7.237709 9.493156 4.871032 3.508690 8.324824 23 C 7.161857 9.377249 5.079538 2.595296 8.154570 24 C 6.362368 8.529360 4.247535 3.509284 7.352801 25 C 5.553066 7.738168 2.868472 4.832038 6.673181 26 C 3.993417 4.276030 4.420672 11.308465 4.590032 27 C 4.333542 4.331953 5.187542 11.482239 4.665458 28 C 5.395395 4.861709 6.538597 12.796753 5.476487 29 C 6.089226 5.319315 7.208914 13.881753 6.154010 30 C 5.853027 5.269963 6.681985 13.747547 6.096778 31 C 4.873600 4.766952 5.351304 12.526173 5.363506 32 H 2.099288 2.151360 6.393333 9.637530 1.080834 33 H 3.231565 2.148724 6.123949 12.220110 3.147812 34 H 3.266213 5.015257 1.926478 8.129381 4.388849 35 H 5.106447 6.101207 3.316528 10.930777 6.141745 36 H 6.955100 8.969226 3.347915 7.718600 8.262326 37 H 6.895587 9.100967 4.065797 5.634866 8.113664 38 H 8.056147 10.295404 5.827862 3.491280 9.113294 39 H 6.623539 8.677581 4.887654 3.492295 7.491881 40 H 5.165311 7.235621 2.525447 5.645565 6.255939 41 H 4.126274 4.411407 4.937784 10.681258 4.472553 42 H 7.025287 6.026115 8.283620 14.884252 6.961733 43 H 6.652068 5.947357 7.440765 14.657263 6.870250 44 H 3.262613 3.968894 4.037038 10.875353 4.124926 45 H 2.522285 4.196044 2.737431 9.113691 3.755943 46 H 5.645034 6.909818 3.002168 9.651482 6.642898 47 H 6.656222 7.875427 3.486511 10.576213 7.732223 48 H 6.074768 6.861072 4.184804 11.331468 6.938883 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345943 1.553555 0.000000 14 C 4.760581 2.549299 1.563840 0.000000 15 C 5.839103 3.921338 2.560260 1.535515 0.000000 16 C 5.442963 2.968018 2.521205 1.506476 2.487521 17 C 7.220614 4.774794 4.810202 3.917141 4.684029 18 C 6.668081 4.355216 4.256246 3.668893 4.359689 19 C 10.329767 8.891925 8.889013 8.909396 9.277105 20 C 7.372095 5.318720 5.261239 4.931404 5.495105 21 C 8.340643 6.338572 6.491898 6.137544 6.787112 22 C 9.211462 7.410183 7.553963 7.334017 7.902536 23 C 9.214958 7.603632 7.587722 7.528113 7.942534 24 C 8.347918 6.779940 6.569769 6.589198 6.879218 25 C 7.383771 5.594737 5.322212 5.229823 5.568132 26 C 3.218306 2.512412 1.526216 2.538090 3.003528 27 C 3.605563 3.567747 2.533145 3.629247 3.682319 28 C 4.237299 4.702528 3.806441 4.778947 4.684980 29 C 4.539740 5.064373 4.351011 5.133780 5.126163 30 C 4.232750 4.383421 3.849070 4.427611 4.658882 31 C 3.575779 3.107899 2.562995 3.125083 3.625090 32 H 3.131869 4.461635 5.200942 6.636321 7.615671 33 H 1.080476 2.854953 3.538711 4.813020 5.838097 34 H 4.374212 2.655184 1.924552 2.488223 3.076010 35 H 4.872979 2.750124 2.166486 1.092114 2.154511 36 H 8.144561 5.732779 5.869217 4.953816 5.683956 37 H 8.578752 6.487818 6.781090 6.303474 7.067086 38 H 10.039107 8.262471 8.510333 8.263408 8.882954 39 H 8.601533 7.243228 6.914510 7.064454 7.216284 40 H 6.851377 5.129301 4.619328 4.608369 4.789440 41 H 3.912399 3.807813 2.725392 3.871157 3.833148 42 H 5.363246 6.108954 5.433865 6.185433 6.094025 43 H 4.887674 5.066497 4.698353 5.102183 5.371919 44 H 2.733851 1.090371 2.190334 2.808012 4.226922 45 H 3.309078 1.090317 2.180516 2.761843 4.198600 46 H 6.023158 4.220458 2.781731 2.169493 1.092030 47 H 6.795341 4.715424 3.510909 2.171545 1.092350 48 H 5.800454 4.242400 2.824844 2.173976 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431314 0.000000 18 C 2.226557 1.365992 0.000000 19 C 7.734905 6.613668 5.702206 0.000000 20 C 3.596571 2.537514 1.474680 4.227608 0.000000 21 C 4.716941 3.034783 2.503549 3.719587 1.400244 22 C 5.972920 4.411634 3.775463 2.453547 2.420876 23 C 6.316446 5.202723 4.266773 1.435440 2.792168 24 C 5.538468 4.939341 3.764794 2.453806 2.421004 25 C 4.155853 3.756629 2.486849 3.720124 1.399858 26 C 3.866626 6.243110 5.748630 10.259156 6.749732 27 C 4.882213 7.240949 6.555111 10.498776 7.364312 28 C 6.137881 8.534800 7.909141 11.834650 8.745831 29 C 6.585708 8.991367 8.551414 12.880123 9.539434 30 C 5.874153 8.214044 7.955367 12.694388 9.080027 31 C 4.527750 6.848219 6.598237 11.451611 7.747417 32 H 6.811809 8.020738 7.118481 8.895589 7.198340 33 H 5.697775 7.609102 7.193382 11.234903 8.049672 34 H 2.453218 4.195523 3.175770 7.072243 3.772575 35 H 2.120044 4.267274 4.329110 9.790100 5.699096 36 H 3.489720 1.079778 2.208766 6.611373 2.940049 37 H 4.822895 2.753571 2.729219 4.584748 2.161128 38 H 6.859536 5.077146 4.648624 2.675345 3.403676 39 H 6.179912 5.875683 4.633380 2.675759 3.403976 40 H 3.778615 4.023005 2.686491 4.593625 2.150927 41 H 4.904141 7.143582 6.283686 9.740893 6.905827 42 H 7.650897 10.059175 9.629256 13.898788 10.611336 43 H 6.517735 8.773077 8.654861 13.586107 9.854595 44 H 3.356424 5.095722 4.951350 9.788226 6.059634 45 H 2.579344 3.930678 3.508961 8.030214 4.423401 46 H 2.771814 4.805892 4.202442 8.590489 5.102875 47 H 2.697443 4.501115 4.416696 9.468342 5.611623 48 H 3.440352 5.716509 5.412510 10.249685 6.538493 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399684 0.000000 24 C 2.789224 2.426692 1.399140 0.000000 25 C 2.414387 2.789153 2.407575 1.386120 0.000000 26 C 8.006002 9.042621 8.998353 7.905076 6.702859 27 C 8.679124 9.581447 9.338059 8.132287 7.057067 28 C 10.062320 10.964753 10.698589 9.472674 8.421859 29 C 10.818461 11.820582 11.681293 10.510841 9.378526 30 C 10.293867 11.396528 11.419823 10.343472 9.121540 31 C 8.937364 10.064455 10.147921 9.122198 7.867868 32 H 7.956471 8.390121 8.114491 7.365727 6.877430 33 H 9.046849 10.005197 10.067513 9.182721 8.135275 34 H 5.091927 5.978571 5.818539 4.709467 3.527110 35 H 6.793392 8.061490 8.385752 7.534708 6.162453 36 H 2.942620 4.261962 5.272382 5.281476 4.281284 37 H 1.084400 2.133408 3.385694 3.873388 3.401969 38 H 2.146857 1.083862 2.157565 3.408465 3.872990 39 H 3.873198 3.408574 2.157007 1.083981 2.147640 40 H 3.395676 3.872705 3.390759 2.142451 1.083569 41 H 8.239323 9.026717 8.651393 7.392883 6.419502 42 H 11.896464 12.887442 12.720149 11.530052 10.419661 43 H 11.021433 12.176267 12.282920 11.252907 9.998236 44 H 6.996948 8.149329 8.469725 7.717805 6.493615 45 H 5.341704 6.429226 6.724857 6.024495 4.851698 46 H 6.461623 7.448750 7.319103 6.159413 4.927945 47 H 6.816971 7.974510 8.117358 7.144845 5.828498 48 H 7.844121 8.946248 8.938078 7.824671 6.542597 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385309 0.000000 29 C 2.825197 2.428896 1.384951 0.000000 30 C 2.443015 2.785970 2.380742 1.390391 0.000000 31 C 1.394878 2.378962 2.720505 2.394056 1.384309 32 H 5.560220 5.493352 6.271050 7.038520 7.091861 33 H 3.049494 3.542859 3.917691 3.899501 3.446027 34 H 3.196779 3.609122 4.993465 5.876969 5.634946 35 H 2.758417 4.040112 4.998639 5.055677 4.099458 36 H 7.296751 8.316137 9.604953 10.031149 9.209343 37 H 8.304619 9.118448 10.487263 11.129022 10.480100 38 H 10.013941 10.597577 11.981764 12.807462 12.337689 39 H 8.132177 8.174960 9.462303 10.593274 10.567524 40 H 5.898445 6.137864 7.480924 8.486488 8.320519 41 H 2.146029 1.081635 2.146000 3.402901 3.867498 42 H 3.908176 3.404862 2.147679 1.083161 2.162229 43 H 3.410118 3.868864 3.377280 2.162211 1.083387 44 H 2.752549 3.992757 4.928300 4.987545 4.058895 45 H 3.461355 4.469169 5.690090 6.121635 5.430947 46 H 3.332383 3.678398 4.770651 5.476115 5.248304 47 H 4.010193 4.742990 5.666717 5.989940 5.425539 48 H 2.668758 3.205850 3.956642 4.270914 3.875632 31 32 33 34 35 31 C 0.000000 32 H 6.400412 0.000000 33 H 2.983990 4.162689 0.000000 34 H 4.434792 5.024674 4.939212 0.000000 35 H 2.823824 7.125671 4.718241 3.491061 0.000000 36 H 7.845867 8.834730 8.537952 5.235740 5.212349 37 H 9.101439 8.414140 9.218517 5.622381 6.806274 38 H 10.990980 9.136543 10.836964 6.999284 8.928272 39 H 9.422712 7.413718 9.462864 4.996087 8.072209 40 H 7.124857 6.524596 7.563007 2.752585 5.623845 41 H 3.367015 5.155118 4.125666 3.169504 4.522607 42 H 3.386791 7.797042 4.661522 6.930378 6.062964 43 H 2.135599 7.884444 3.962112 6.556521 4.572155 44 H 2.821555 5.160966 2.696465 3.633638 2.562801 45 H 4.113809 4.605202 3.796824 2.539806 3.070247 46 H 4.258951 7.389621 6.179814 2.647995 3.061397 47 H 4.432710 8.586366 6.758232 3.889242 2.512531 48 H 3.076790 7.833470 5.640655 3.743011 2.474031 36 37 38 39 40 36 H 0.000000 37 H 2.336594 0.000000 38 H 4.726897 2.457405 0.000000 39 H 6.291841 4.957328 4.303445 0.000000 40 H 4.747463 4.298084 4.956550 2.472128 0.000000 41 H 8.219317 8.790156 10.065157 7.333068 5.455602 42 H 11.095074 12.212092 13.878828 11.571720 9.507920 43 H 9.719324 11.123967 13.085661 11.529354 9.238736 44 H 5.985802 7.000267 8.945526 8.242521 6.076056 45 H 4.836184 5.447297 7.241229 6.599093 4.561400 46 H 5.816768 6.899136 8.475704 6.380647 4.040569 47 H 5.393103 7.007430 8.908354 7.555833 5.157654 48 H 6.714339 8.125843 9.936762 8.085697 5.700149 41 42 43 44 45 41 H 0.000000 42 H 4.287884 0.000000 43 H 4.950477 2.518509 0.000000 44 H 4.475561 5.984495 4.538699 0.000000 45 H 4.538531 7.176804 6.087482 1.771964 0.000000 46 H 3.518004 6.435991 6.082741 4.762085 4.411222 47 H 4.911859 6.909391 6.005973 4.907025 4.852957 48 H 3.563854 5.172146 4.573836 4.424182 4.756208 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774627 1.771170 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319170 0.0729724 0.0655468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4757285074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4332724046 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000215 0.000104 -0.000104 Rot= 1.000000 -0.000003 -0.000001 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 1.51D-14 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 1.51D-14 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1620 1401. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001319 0.000002272 0.000001584 2 9 0.000001632 0.000000925 0.000000831 3 9 -0.000000608 -0.000000347 -0.000000732 4 8 -0.000000125 -0.000001088 0.000002834 5 7 0.000001405 -0.000000747 0.000000352 6 7 0.000000473 0.000000384 -0.000003741 7 7 0.000004325 -0.000002402 0.000000803 8 7 -0.000003623 0.000000763 0.000000498 9 7 -0.000001207 -0.000002259 -0.000003307 10 6 0.000002586 -0.000001826 0.000000767 11 6 -0.000000372 -0.000002930 0.000000053 12 6 0.000000764 -0.000001145 0.000001129 13 6 0.000001607 -0.000000328 -0.000001261 14 6 0.000000047 0.000002389 0.000002106 15 6 -0.000001318 0.000002125 0.000000309 16 6 0.000000068 -0.000000429 0.000001496 17 6 0.000000467 -0.000000001 0.000001272 18 6 0.000000739 0.000000965 -0.000000175 19 6 0.000002517 -0.000003807 0.000001106 20 6 0.000000133 0.000000430 -0.000001611 21 6 0.000000577 -0.000000411 -0.000000224 22 6 -0.000000269 -0.000000995 -0.000000893 23 6 -0.000000240 -0.000002318 -0.000002195 24 6 -0.000000475 -0.000001671 0.000000049 25 6 -0.000001989 0.000000032 -0.000001200 26 6 0.000000463 -0.000000056 -0.000000325 27 6 -0.000000929 -0.000000662 0.000000384 28 6 -0.000001542 -0.000000153 -0.000000665 29 6 0.000000763 0.000000689 -0.000001649 30 6 -0.000001883 0.000001160 0.000002185 31 6 -0.000002398 0.000003829 0.000001391 32 1 0.000002777 -0.000002113 -0.000000718 33 1 0.000000638 0.000001061 0.000000154 34 1 -0.000000183 0.000000885 -0.000002209 35 1 -0.000000759 0.000002374 0.000000379 36 1 0.000000110 0.000001313 0.000000786 37 1 0.000000911 -0.000000120 0.000000442 38 1 0.000001268 -0.000000921 -0.000000393 39 1 -0.000001085 -0.000002485 -0.000001432 40 1 -0.000001046 -0.000000795 -0.000000649 41 1 -0.000001458 -0.000000270 -0.000000802 42 1 -0.000000866 0.000000943 0.000000220 43 1 -0.000000127 0.000002036 0.000001215 44 1 0.000001237 0.000001189 0.000000896 45 1 0.000001930 0.000001051 -0.000000170 46 1 -0.000001881 0.000000377 -0.000000259 47 1 -0.000002374 0.000001834 0.000000834 48 1 -0.000002004 0.000001252 0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004325 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002858 RMS 0.000000650 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 DE= -3.79D-10 DEPred=-8.28D-10 R= 4.58D-01 Trust test= 4.58D-01 RLast= 6.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00204 0.00257 0.00333 0.00475 0.00538 Eigenvalues --- 0.00741 0.00814 0.00945 0.01364 0.01505 Eigenvalues --- 0.01561 0.01758 0.01833 0.01916 0.01975 Eigenvalues --- 0.02022 0.02078 0.02108 0.02137 0.02175 Eigenvalues --- 0.02200 0.02226 0.02257 0.02290 0.02350 Eigenvalues --- 0.02425 0.02483 0.02542 0.02642 0.02882 Eigenvalues --- 0.02959 0.03399 0.03550 0.04127 0.04799 Eigenvalues --- 0.04808 0.05097 0.05311 0.05448 0.05536 Eigenvalues --- 0.05778 0.05944 0.06382 0.06652 0.07496 Eigenvalues --- 0.07877 0.08292 0.08616 0.09147 0.11993 Eigenvalues --- 0.12132 0.13199 0.13820 0.14271 0.14746 Eigenvalues --- 0.14963 0.15273 0.15321 0.15568 0.15773 Eigenvalues --- 0.15865 0.15969 0.16033 0.16528 0.17424 Eigenvalues --- 0.17697 0.18210 0.18414 0.20274 0.20949 Eigenvalues --- 0.21161 0.21522 0.21742 0.21834 0.22401 Eigenvalues --- 0.22723 0.22826 0.23411 0.23698 0.23777 Eigenvalues --- 0.24766 0.25100 0.25968 0.27113 0.27732 Eigenvalues --- 0.28097 0.28917 0.29383 0.29810 0.30356 Eigenvalues --- 0.31551 0.32573 0.33826 0.33966 0.34431 Eigenvalues --- 0.34506 0.34550 0.34806 0.35027 0.35258 Eigenvalues --- 0.35326 0.35449 0.35501 0.35539 0.35616 Eigenvalues --- 0.35823 0.35937 0.36352 0.36396 0.36799 Eigenvalues --- 0.37609 0.38328 0.39236 0.39700 0.40877 Eigenvalues --- 0.41437 0.42550 0.43029 0.43668 0.44189 Eigenvalues --- 0.45406 0.45852 0.46267 0.46686 0.46928 Eigenvalues --- 0.48525 0.48550 0.49283 0.49505 0.50958 Eigenvalues --- 0.51257 0.52471 0.53726 0.54329 0.59360 Eigenvalues --- 0.60835 0.67129 1.26231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 163 162 161 160 159 RFO step: Lambda=-2.22772308D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.25511 0.13962 0.00862 0.56643 0.03021 Iteration 1 RMS(Cart)= 0.00013443 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 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55989 0.00000 0.00000 0.00000 -0.00001 2.55988 R4 2.54142 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 -0.00001 1.84108 R7 2.55558 0.00000 -0.00001 0.00000 -0.00001 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49726 0.00000 0.00001 0.00000 0.00001 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 -0.00001 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86068 0.00000 -0.00001 0.00000 -0.00001 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11295 0.00000 0.00000 0.00000 -0.00001 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00001 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00001 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95767 0.00000 0.00000 0.00000 0.00001 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 -0.00001 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00001 -0.00001 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00001 1.86962 A24 1.91503 0.00000 -0.00001 0.00000 -0.00001 1.91502 A25 1.90809 0.00000 -0.00001 0.00000 -0.00001 1.90809 A26 1.92753 0.00000 0.00001 0.00000 0.00001 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92662 0.00000 0.00001 0.00000 0.00001 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90224 0.00000 -0.00001 0.00000 -0.00001 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00001 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89868 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 0.00000 0.00001 0.00000 0.00001 2.15197 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00001 0.00000 0.00000 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07646 0.00000 -0.00001 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 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0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05168 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14148 0.00000 0.00001 0.00000 0.00001 3.14148 A85 3.14191 0.00000 0.00001 -0.00001 -0.00001 3.14190 D1 0.00025 0.00000 0.00000 -0.00001 0.00000 0.00025 D2 3.12764 0.00000 -0.00002 0.00000 -0.00001 3.12762 D3 0.00806 0.00000 0.00001 0.00000 0.00001 0.00807 D4 -3.11308 0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.26410 0.00000 -0.00004 -0.00002 -0.00006 1.26404 D6 -0.84938 0.00000 -0.00003 -0.00002 -0.00005 -0.84943 D7 -2.95037 0.00000 -0.00005 -0.00002 -0.00006 -2.95044 D8 0.00509 0.00000 0.00000 0.00000 0.00000 0.00509 D9 3.08665 0.00000 0.00000 0.00000 -0.00001 3.08664 D10 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00611 D11 -3.14022 0.00000 0.00002 0.00001 0.00002 -3.14019 D12 -3.08130 0.00000 0.00000 0.00000 0.00001 -3.08129 D13 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-3.11601 0.00000 0.00000 0.00000 0.00000 -3.11601 D88 0.01592 0.00000 -0.00001 0.00000 -0.00001 0.01591 D89 3.13800 0.00000 -0.00001 -0.00001 -0.00001 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 0.00000 -0.00001 0.00604 D92 -3.13154 0.00000 0.00001 0.00000 0.00001 -3.13153 D93 3.14156 0.00000 0.00002 0.00001 0.00002 3.14158 D94 0.00313 0.00000 0.00001 0.00001 0.00002 0.00315 D95 -0.00403 0.00000 0.00001 0.00000 0.00000 -0.00403 D96 3.14072 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13508 D99 3.13842 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10967 0.00000 0.00002 0.00000 0.00002 -3.10964 D102 0.02717 0.00000 0.00001 0.00000 0.00001 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13858 0.00000 0.00000 0.00000 -0.00001 3.13857 D105 -0.02214 0.00000 -0.00003 0.00000 -0.00002 -0.02216 D106 3.10872 0.00000 -0.00002 0.00000 -0.00002 3.10870 D107 -3.13280 0.00000 -0.00001 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00001 0.00001 -0.00193 D109 3.13920 0.00000 -0.00002 0.00000 -0.00002 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 -0.00001 -0.00042 D111 0.00240 0.00000 -0.00001 0.00000 -0.00001 0.00239 D112 -3.13722 0.00000 0.00001 0.00000 0.00000 -3.13721 D113 -3.14044 0.00000 0.00001 0.00000 0.00001 -3.14043 D114 0.00060 0.00000 0.00001 0.00000 0.00001 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 -0.00001 0.00000 0.00000 3.14021 D117 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00001 0.00000 0.00001 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00073 0.00000 -0.00001 0.00000 -0.00001 0.00072 D123 -0.00874 0.00000 0.00001 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000668 0.000006 NO RMS Displacement 0.000134 0.000004 NO Predicted change in Energy=-4.477994D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927597 6.677149 2 9 0 -2.007174 10.812304 2.835684 3 9 0 2.411834 9.469670 -0.000274 4 8 0 1.072978 8.393444 4.471017 5 7 0 1.117309 11.169549 5.084520 6 7 0 2.151607 10.906385 5.915081 7 7 0 2.700002 12.550438 4.462606 8 7 0 -0.511362 7.358195 6.486197 9 7 0 3.789789 4.282053 11.978705 10 6 0 3.071535 11.759000 5.503599 11 6 0 1.464437 12.145013 4.227304 12 6 0 -0.104891 10.396108 5.145254 13 6 0 -0.064508 9.169013 4.193340 14 6 0 -1.365195 8.319394 4.372095 15 6 0 -1.373717 7.104188 3.433473 16 6 0 -1.499356 7.859260 5.800295 17 6 0 -2.209264 7.235618 8.040474 18 6 0 -0.890933 7.007114 7.765296 19 6 0 2.997871 4.744395 11.268515 20 6 0 0.109707 6.429040 8.681390 21 6 0 -0.108400 6.398505 10.064207 22 6 0 0.832820 5.843695 10.916369 23 6 0 2.017540 5.316302 10.389669 24 6 0 2.251337 5.349080 9.010592 25 6 0 1.300658 5.902717 8.167367 26 6 0 0.062355 9.652422 2.751272 27 6 0 1.187869 9.325566 1.997009 28 6 0 1.313092 9.799835 0.701451 29 6 0 0.352720 10.600412 0.105756 30 6 0 -0.775809 10.932660 0.846857 31 6 0 -0.899418 10.457773 2.141273 32 1 0 4.042516 11.816277 5.974894 33 1 0 0.795190 12.524370 3.468602 34 1 0 0.904886 7.946719 5.320344 35 1 0 -2.219821 8.956960 4.135788 36 1 0 -2.757780 7.021978 8.945686 37 1 0 -1.011600 6.825605 10.485798 38 1 0 0.658220 5.825526 11.985922 39 1 0 3.170090 4.940634 8.605525 40 1 0 1.475506 5.924416 7.098219 41 1 0 1.961226 8.705585 2.429993 42 1 0 0.485193 10.953987 -0.909465 43 1 0 -1.559174 11.555921 0.432599 44 1 0 -0.946165 11.045191 4.900595 45 1 0 -0.210377 10.061383 6.177543 46 1 0 -0.494492 6.482341 3.614581 47 1 0 -2.270281 6.502767 3.599892 48 1 0 -1.365025 7.426601 2.389900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904087 0.000000 3 F 8.727957 5.419683 0.000000 4 O 4.649245 4.244119 4.789911 0.000000 5 N 5.471803 3.866172 5.515480 2.843433 0.000000 6 N 5.993329 5.175616 6.092889 3.092513 1.352354 7 N 7.660556 5.274988 5.430606 4.464065 2.190559 8 N 2.553187 5.243526 7.421436 2.764565 4.375350 9 N 9.348876 12.642934 13.126540 8.980532 10.104926 10 C 7.268725 5.814404 5.997405 4.048138 2.083765 11 C 6.607290 3.970492 5.091899 3.779802 1.344190 12 C 4.096451 3.020930 5.802470 2.419222 1.447644 13 C 4.035587 2.884024 4.879453 1.404452 2.488581 14 C 2.848901 2.997882 5.891239 2.441303 3.846266 15 C 3.717691 3.809035 5.631742 2.953811 5.045625 16 C 1.733277 4.215123 7.178957 2.944356 4.279870 17 C 1.718019 6.318494 9.539349 4.985449 5.939661 18 C 2.539618 6.326654 8.790708 4.078129 5.342796 19 C 8.191634 11.531810 12.233449 7.951524 9.113776 20 C 3.986087 7.607002 9.482432 4.744893 6.035326 21 C 4.704326 8.679776 10.820232 6.054685 7.004464 22 C 6.078638 9.902026 11.610947 6.935522 7.902919 23 C 6.760642 10.171876 11.196287 6.737317 7.950819 24 C 6.292522 9.279614 9.909628 5.591459 7.111816 25 C 4.975502 7.966972 8.981549 4.463021 6.105497 26 C 5.265186 2.373900 3.622770 2.358794 2.976348 27 C 6.429381 3.622439 2.346913 2.646274 3.596940 28 C 7.599731 4.074827 1.344865 4.030537 4.596275 29 C 7.843494 3.614763 2.351546 4.944187 5.069182 30 C 6.923745 2.342259 3.608191 4.795849 4.647343 31 C 5.599881 1.354631 4.065337 3.685038 3.638202 32 H 8.069214 6.889220 6.623316 4.774472 3.125357 33 H 6.765707 3.344398 4.896717 4.259877 2.133188 34 H 4.127239 4.781758 5.735787 0.974256 3.238422 35 H 2.848820 2.275476 6.230739 3.357448 4.114861 36 H 2.453914 7.229254 10.618207 6.047999 6.864930 37 H 4.432356 8.683846 11.343222 6.556003 7.250925 38 H 6.777354 10.756354 12.650053 7.952359 8.740635 39 H 7.114995 9.724796 9.754327 5.780478 7.443842 40 H 4.914954 7.361366 7.989627 3.627714 5.629805 41 H 6.571687 4.511214 2.587098 2.247709 3.718848 42 H 8.877667 4.500901 2.596492 5.987609 6.031077 43 H 7.363066 2.555091 4.506521 5.765268 5.380819 44 H 4.130945 2.333203 6.146295 3.360542 2.075383 45 H 3.541912 3.867865 6.737324 2.709474 2.045845 46 H 4.208347 4.652255 5.517069 2.615867 5.169966 47 H 3.467253 4.384672 6.609532 3.938388 5.954724 48 H 4.613189 3.474776 4.914441 3.348088 5.237616 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472944 6.431731 0.000000 9 N 9.128687 11.227001 7.624315 0.000000 10 C 1.320052 1.359440 5.759316 9.917036 0.000000 11 C 2.203405 1.321499 5.649779 11.283510 2.088229 12 C 2.438196 3.602023 3.345484 9.962241 3.474991 13 C 3.300609 4.375963 2.955661 9.967441 4.273122 14 C 4.630468 5.868199 2.474341 10.036658 5.726759 15 C 5.748304 6.878659 3.182342 10.375318 6.761136 16 C 4.756856 6.436705 1.302943 8.885056 6.015733 17 C 6.083504 8.071515 2.305142 7.760274 7.401591 18 C 5.280593 7.384512 1.379648 6.862064 6.587628 19 C 8.206432 10.360667 6.482070 1.159855 9.079888 20 C 5.645214 7.872692 2.463317 5.387470 6.875991 21 C 6.530227 8.781306 3.726331 4.831206 7.723085 22 C 7.237604 9.493041 4.871033 3.508696 8.324708 23 C 7.161629 9.377022 5.079544 2.595298 8.154320 24 C 6.362057 8.529070 4.247543 3.509284 7.352468 25 C 5.552801 7.737933 2.868478 4.832041 6.672909 26 C 3.993381 4.276020 4.420666 11.308410 4.590004 27 C 4.333483 4.331919 5.187556 11.482214 4.665402 28 C 5.395323 4.861649 6.538618 12.796734 5.476411 29 C 6.089161 5.319256 7.208927 13.881715 6.153941 30 C 5.852978 5.269925 6.681982 13.747482 6.096732 31 C 4.873565 4.766934 5.351292 12.526102 5.363478 32 H 2.099289 2.151360 6.393256 9.637123 1.080834 33 H 3.231564 2.148729 6.123913 12.219871 3.147817 34 H 3.266137 5.015216 1.926481 8.129342 4.388786 35 H 5.106420 6.101193 3.316520 10.930760 6.141724 36 H 6.955233 8.969352 3.347914 7.718617 8.262460 37 H 6.895658 9.101019 4.065796 5.634870 8.113734 38 H 8.056081 10.295319 5.827862 3.491286 9.113216 39 H 6.623140 8.677205 4.887662 3.492291 7.491447 40 H 5.164972 7.235330 2.525458 5.645565 6.255596 41 H 4.126210 4.411372 4.937807 10.681253 4.472492 42 H 7.025214 6.026042 8.283638 14.884219 6.961652 43 H 6.652023 5.947320 7.440757 14.657187 6.870208 44 H 3.262613 3.968896 4.036970 10.875152 4.124930 45 H 2.522278 4.196035 2.737349 9.113477 3.755935 46 H 5.645025 6.909830 3.002263 9.651678 6.642896 47 H 6.656203 7.875425 3.486590 10.576413 7.732210 48 H 6.074743 6.861069 4.184862 11.331613 6.938866 11 12 13 14 15 11 C 0.000000 12 C 2.522715 0.000000 13 C 3.345953 1.553555 0.000000 14 C 4.760582 2.549291 1.563840 0.000000 15 C 5.839109 3.921333 2.560260 1.535516 0.000000 16 C 5.442981 2.968031 2.521219 1.506478 2.487522 17 C 7.220700 4.774870 4.810243 3.917146 4.684002 18 C 6.668071 4.355200 4.256249 3.668899 4.359725 19 C 10.329531 8.891755 8.888954 8.909409 9.277246 20 C 7.372009 5.318641 5.261216 4.931410 5.495181 21 C 8.340600 6.338528 6.491896 6.137548 6.787168 22 C 9.211360 7.410097 7.553943 7.334023 7.902619 23 C 9.214768 7.603488 7.587674 7.528125 7.942659 24 C 8.347680 6.779759 6.569698 6.589213 6.879366 25 C 7.383575 5.594578 5.322148 5.229837 5.568264 26 C 3.218309 2.512407 1.526217 2.538096 3.003531 27 C 3.605549 3.567735 2.533145 3.629263 3.682345 28 C 4.237264 4.702510 3.806443 4.778970 4.685019 29 C 4.539698 5.064355 4.351015 5.133802 5.126194 30 C 4.232720 4.383404 3.849071 4.427622 4.658891 31 C 3.575767 3.107889 2.562997 3.125088 3.625089 32 H 3.131873 4.461632 5.200921 6.636301 7.615654 33 H 1.080478 2.854961 3.538749 4.813043 5.838130 34 H 4.374186 2.655149 1.924543 2.488239 3.076065 35 H 4.872967 2.750109 2.166484 1.092115 2.154507 36 H 8.144676 5.732876 5.869265 4.953819 5.683915 37 H 8.578788 6.487837 6.781118 6.303475 7.067109 38 H 10.039027 8.262403 8.510322 8.263411 8.883025 39 H 8.601230 7.243009 6.914419 7.064472 7.216459 40 H 6.851138 5.129108 4.619239 4.608390 4.789603 41 H 3.912389 3.807801 2.725391 3.871173 3.833182 42 H 5.363194 6.108932 5.433869 6.185458 6.094064 43 H 4.887642 5.066481 4.698355 5.102192 5.371924 44 H 2.733849 1.090371 2.190337 2.808001 4.226908 45 H 3.309071 1.090316 2.180518 2.761842 4.198604 46 H 6.023179 4.220465 2.781736 2.169497 1.092031 47 H 6.795344 4.715417 3.510909 2.171545 1.092350 48 H 5.800458 4.242391 2.824844 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734912 6.613675 5.702213 0.000000 20 C 3.596572 2.537513 1.474679 4.227615 0.000000 21 C 4.716939 3.034779 2.503548 3.719591 1.400245 22 C 5.972920 4.411632 3.775464 2.453551 2.420879 23 C 6.316451 5.202727 4.266778 1.435443 2.792173 24 C 5.538476 4.939344 3.764798 2.453808 2.421005 25 C 4.155860 3.756632 2.486850 3.720129 1.399857 26 C 3.866641 6.243145 5.748639 10.259114 6.749721 27 C 4.882234 7.240985 6.555133 10.498764 7.364322 28 C 6.137907 8.534839 7.909168 11.834644 8.745847 29 C 6.585732 8.991405 8.551434 12.880099 9.539439 30 C 5.874168 8.214075 7.955373 12.694338 9.080013 31 C 4.527762 6.848251 6.598239 11.451553 7.747396 32 H 6.811814 8.020836 7.118462 8.895236 7.198224 33 H 5.697804 7.609182 7.193379 11.234698 8.049602 34 H 2.453239 4.195558 3.175786 7.072213 3.772571 35 H 2.120047 4.267283 4.329108 9.790087 5.699086 36 H 3.489722 1.079778 2.208769 6.611386 2.940053 37 H 4.822892 2.753565 2.729219 4.584751 2.161129 38 H 6.859534 5.077144 4.648624 2.675347 3.403678 39 H 6.179921 5.875687 4.633383 2.675759 3.403976 40 H 3.778629 4.023013 2.686496 4.593628 2.150926 41 H 4.904164 7.143619 6.283715 9.740899 6.905848 42 H 7.650925 10.059214 9.629279 13.898769 10.611345 43 H 6.517748 8.773107 8.654863 13.586045 9.854574 44 H 3.356432 5.095793 4.951326 9.788046 6.059548 45 H 2.579365 3.930777 3.508942 8.030019 4.423304 46 H 2.771823 4.805872 4.202498 8.590678 5.102984 47 H 2.697437 4.501063 4.416736 9.468530 5.611720 48 H 3.440353 5.716485 5.412542 10.249824 6.538563 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.006008 9.042612 8.998322 7.905029 6.702818 27 C 8.679152 9.581465 9.338056 8.132266 7.057048 28 C 10.062351 10.964774 10.698593 9.472664 8.421852 29 C 10.818475 11.820584 11.681280 10.510820 9.378513 30 C 10.293859 11.396505 11.419787 10.343430 9.121507 31 C 8.937351 10.064426 10.147876 9.122145 7.867825 32 H 7.956434 8.389998 8.114212 7.365352 6.877130 33 H 9.046806 10.005102 10.067350 9.182527 8.135120 34 H 5.091950 5.978579 5.818518 4.709415 3.527055 35 H 6.793375 8.061472 8.385741 7.534704 6.162451 36 H 2.942621 4.261965 5.272390 5.281482 4.281290 37 H 1.084399 2.133406 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395675 3.872704 3.390759 2.142451 1.083569 41 H 8.239369 9.026754 8.651407 7.392873 6.419492 42 H 11.896481 12.887447 12.720142 11.530038 10.419654 43 H 11.021414 12.176231 12.282874 11.252859 9.998200 44 H 6.996887 8.149226 8.469572 7.717627 6.493462 45 H 5.341651 6.429123 6.724687 6.024284 4.851508 46 H 6.461716 7.448875 7.319274 6.159610 4.928122 47 H 6.817035 7.974613 8.117523 7.145047 5.828678 48 H 7.844175 8.946328 8.938200 7.824815 6.542722 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380744 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384308 32 H 5.560187 5.493289 6.270964 7.038444 7.091811 33 H 3.049539 3.542899 3.917708 3.899504 3.446030 34 H 3.196782 3.609134 4.993481 5.876981 5.634950 35 H 2.758419 4.040122 4.998658 5.055695 4.099466 36 H 7.296792 8.316175 9.604994 10.031190 9.209380 37 H 8.304647 9.118498 10.487311 11.129052 10.480108 38 H 10.013938 10.597603 11.981790 12.807467 12.337667 39 H 8.132112 8.174920 9.462276 10.593240 10.567470 40 H 5.898387 6.137825 7.480902 8.486467 8.320483 41 H 2.146027 1.081634 2.146001 3.402902 3.867498 42 H 3.908179 3.404865 2.147681 1.083161 2.162233 43 H 3.410119 3.868864 3.377282 2.162213 1.083387 44 H 2.752545 3.992746 4.928282 4.987526 4.058876 45 H 3.461352 4.469158 5.690075 6.121619 5.430934 46 H 3.332386 3.678424 4.770688 5.476142 5.248311 47 H 4.010196 4.743018 5.666761 5.989976 5.425550 48 H 2.668761 3.205884 3.956692 4.270953 3.875642 31 32 33 34 35 31 C 0.000000 32 H 6.400382 0.000000 33 H 2.984011 4.162694 0.000000 34 H 4.434793 5.024603 4.939217 0.000000 35 H 2.823825 7.125648 4.718245 3.491068 0.000000 36 H 7.845906 8.834870 8.538054 5.235778 5.212359 37 H 9.101446 8.414223 9.218538 5.622431 6.806255 38 H 10.990953 9.136466 10.836882 6.999302 8.928248 39 H 9.422646 7.413219 9.462620 4.996009 8.072210 40 H 7.124808 6.524218 7.562825 2.752481 5.623856 41 H 3.367017 5.155045 4.125708 3.169520 4.522618 42 H 3.386795 7.796953 4.661510 6.930392 6.062985 43 H 2.135598 7.884399 3.962100 6.556523 4.572161 44 H 2.821543 5.160971 2.696458 3.633608 2.562780 45 H 4.113802 4.605195 3.796818 2.539765 3.070240 46 H 4.258951 7.389614 6.179863 2.648073 3.061398 47 H 4.432708 8.586350 6.758257 3.889297 2.512527 48 H 3.076785 7.833449 5.640689 3.743063 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336589 0.000000 38 H 4.726900 2.457403 0.000000 39 H 6.291848 4.957326 4.303442 0.000000 40 H 4.747472 4.298084 4.956549 2.472128 0.000000 41 H 8.219356 8.790222 10.065204 7.333035 5.455561 42 H 11.095115 12.212123 13.878835 11.571695 9.507907 43 H 9.719360 11.123962 13.085624 11.529297 9.238702 44 H 5.985897 7.000263 8.945435 8.242310 6.075884 45 H 4.836307 5.447318 7.241148 6.598843 4.561177 46 H 5.816731 6.899192 8.475818 6.380873 4.040780 47 H 5.393028 7.007439 8.908438 7.556074 5.157877 48 H 6.714300 8.125864 9.936830 8.085870 5.700302 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475551 5.984472 4.538680 0.000000 45 H 4.538521 7.176785 6.087469 1.771964 0.000000 46 H 3.518041 6.436024 6.082744 4.762084 4.411239 47 H 4.911895 6.909436 6.005979 4.907008 4.852961 48 H 3.563896 5.172192 4.573840 4.424164 4.756209 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319166 0.0729739 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4783572174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4359010862 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000170 -0.000062 0.000059 Rot= 1.000000 0.000002 0.000002 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3673 3512. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3673 3512. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000170 0.000001977 0.000001326 2 9 0.000000286 0.000001867 0.000001231 3 9 -0.000001604 -0.000000521 -0.000000706 4 8 -0.000000528 -0.000000202 -0.000000291 5 7 0.000001603 -0.000000562 -0.000000155 6 7 0.000001555 -0.000001047 -0.000000566 7 7 0.000002072 -0.000001572 -0.000000306 8 7 -0.000000283 0.000000119 0.000000414 9 7 -0.000000402 -0.000003010 -0.000002261 10 6 0.000002289 -0.000001664 -0.000000479 11 6 0.000001572 -0.000000501 0.000000333 12 6 0.000001146 0.000000333 0.000000372 13 6 -0.000000132 0.000000672 0.000000143 14 6 -0.000000437 0.000001100 0.000000766 15 6 -0.000001536 0.000001418 0.000000467 16 6 -0.000000481 0.000001270 0.000000695 17 6 0.000000219 0.000001253 0.000000741 18 6 0.000000184 0.000000521 0.000000083 19 6 0.000000349 -0.000002643 -0.000001181 20 6 -0.000000043 -0.000000361 -0.000000098 21 6 0.000000566 -0.000000402 -0.000000376 22 6 0.000000497 -0.000001104 -0.000000775 23 6 -0.000000174 -0.000001704 -0.000001146 24 6 -0.000000789 -0.000001628 -0.000001281 25 6 -0.000000634 -0.000000937 -0.000000645 26 6 -0.000000525 0.000000662 0.000000207 27 6 -0.000000745 -0.000000043 -0.000000511 28 6 -0.000001296 0.000000081 0.000000065 29 6 -0.000000767 0.000000726 0.000000350 30 6 -0.000000124 0.000001313 0.000000724 31 6 0.000000069 0.000001141 0.000000796 32 1 0.000002292 -0.000002412 -0.000001042 33 1 0.000001798 -0.000000076 0.000000361 34 1 -0.000000363 -0.000000546 -0.000000120 35 1 -0.000000351 0.000001885 0.000001034 36 1 0.000000406 0.000001444 0.000000968 37 1 0.000000903 0.000000172 0.000000360 38 1 0.000000869 -0.000001101 -0.000000428 39 1 -0.000000982 -0.000002294 -0.000001672 40 1 -0.000000977 -0.000000975 -0.000000822 41 1 -0.000001072 -0.000000574 -0.000000630 42 1 -0.000000996 0.000000814 0.000000344 43 1 -0.000000088 0.000001915 0.000001169 44 1 0.000001294 0.000000925 0.000000787 45 1 0.000001217 0.000000182 0.000000578 46 1 -0.000002076 0.000000774 0.000000008 47 1 -0.000002054 0.000001850 0.000000749 48 1 -0.000001900 0.000001466 0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003010 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000426 RMS 0.000000089 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 DE= -3.27D-10 DEPred=-4.48D-10 R= 7.30D-01 Trust test= 7.30D-01 RLast= 3.61D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00014 0.00213 0.00310 0.00459 0.00511 Eigenvalues --- 0.00702 0.00719 0.00960 0.01179 0.01453 Eigenvalues --- 0.01517 0.01552 0.01794 0.01903 0.01971 Eigenvalues --- 0.02021 0.02073 0.02114 0.02135 0.02164 Eigenvalues --- 0.02184 0.02205 0.02237 0.02245 0.02309 Eigenvalues --- 0.02381 0.02442 0.02514 0.02610 0.02788 Eigenvalues --- 0.02932 0.03229 0.03556 0.04230 0.04664 Eigenvalues --- 0.04838 0.05056 0.05165 0.05429 0.05487 Eigenvalues --- 0.05779 0.05834 0.06024 0.06719 0.07323 Eigenvalues --- 0.07948 0.08163 0.08583 0.09159 0.11309 Eigenvalues --- 0.12018 0.12754 0.13623 0.14315 0.14476 Eigenvalues --- 0.14731 0.14984 0.15275 0.15439 0.15607 Eigenvalues --- 0.15729 0.15901 0.15972 0.16386 0.16562 Eigenvalues --- 0.17500 0.17766 0.19031 0.19385 0.20677 Eigenvalues --- 0.21068 0.21222 0.21643 0.21871 0.22268 Eigenvalues --- 0.22796 0.22940 0.23223 0.23656 0.23826 Eigenvalues --- 0.24627 0.24826 0.25322 0.26733 0.27329 Eigenvalues --- 0.27713 0.28618 0.29204 0.30237 0.30781 Eigenvalues --- 0.31483 0.31965 0.32584 0.33891 0.34490 Eigenvalues --- 0.34544 0.34701 0.34775 0.34913 0.35270 Eigenvalues --- 0.35288 0.35464 0.35516 0.35583 0.35657 Eigenvalues --- 0.35739 0.35820 0.36187 0.36401 0.36780 Eigenvalues --- 0.37623 0.38700 0.39564 0.40181 0.40772 Eigenvalues --- 0.41981 0.43043 0.43640 0.43697 0.44766 Eigenvalues --- 0.45804 0.46104 0.46284 0.47554 0.48002 Eigenvalues --- 0.48684 0.49146 0.49993 0.50029 0.50606 Eigenvalues --- 0.52148 0.52971 0.54081 0.54518 0.59804 Eigenvalues --- 0.61460 0.63973 1.27336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 164 163 162 161 160 RFO step: Lambda=-4.36421631D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.78712 0.10016 -0.01871 0.00131 0.13013 Iteration 1 RMS(Cart)= 0.00004048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24658 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 -0.00001 -0.00001 2.65402 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 -0.00001 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.809870D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992911 7.927620 6.677162 2 9 0 -2.007175 10.812287 2.835647 3 9 0 2.411887 9.469669 -0.000236 4 8 0 1.072969 8.393430 4.471019 5 7 0 1.117290 11.169547 5.084529 6 7 0 2.151594 10.906389 5.915085 7 7 0 2.699959 12.550481 4.462650 8 7 0 -0.511369 7.358198 6.486203 9 7 0 3.789815 4.282013 11.978631 10 6 0 3.071511 11.759026 5.503624 11 6 0 1.464399 12.145039 4.227338 12 6 0 -0.104905 10.396099 5.145250 13 6 0 -0.064511 9.169001 4.193339 14 6 0 -1.365202 8.319386 4.372095 15 6 0 -1.373736 7.104174 3.433481 16 6 0 -1.499362 7.859266 5.800300 17 6 0 -2.209270 7.235643 8.040487 18 6 0 -0.890944 7.007124 7.765304 19 6 0 2.997890 4.744372 11.268461 20 6 0 0.109701 6.429044 8.681387 21 6 0 -0.108368 6.398552 10.064211 22 6 0 0.832863 5.843741 10.916360 23 6 0 2.017553 5.316301 10.389640 24 6 0 2.251315 5.349043 9.010556 25 6 0 1.300628 5.902685 8.167344 26 6 0 0.062358 9.652405 2.751269 27 6 0 1.187884 9.325553 1.997025 28 6 0 1.313130 9.799826 0.701469 29 6 0 0.352767 10.600404 0.105761 30 6 0 -0.775779 10.932639 0.846841 31 6 0 -0.899410 10.457748 2.141253 32 1 0 4.042488 11.816315 5.974924 33 1 0 0.795143 12.524402 3.468646 34 1 0 0.904885 7.946723 5.320357 35 1 0 -2.219823 8.956959 4.135788 36 1 0 -2.757785 7.022008 8.945701 37 1 0 -1.011542 6.825692 10.485817 38 1 0 0.658294 5.825610 11.985918 39 1 0 3.170048 4.940568 8.605472 40 1 0 1.475447 5.924351 7.098190 41 1 0 1.961238 8.705577 2.430023 42 1 0 0.485259 10.953984 -0.909456 43 1 0 -1.559139 11.555899 0.432570 44 1 0 -0.946183 11.045174 4.900578 45 1 0 -0.210402 10.061377 6.177536 46 1 0 -0.494527 6.482312 3.614610 47 1 0 -2.270315 6.502772 3.599891 48 1 0 -1.365021 7.426580 2.389906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904102 0.000000 3 F 8.727967 5.419684 0.000000 4 O 4.649240 4.244125 4.789897 0.000000 5 N 5.471775 3.866186 5.515469 2.843446 0.000000 6 N 5.993310 5.175631 6.092860 3.092526 1.352353 7 N 7.660528 5.274995 5.430630 4.464105 2.190560 8 N 2.553186 5.243542 7.421431 2.764562 4.375340 9 N 9.348872 12.642932 13.126451 8.980492 10.104908 10 C 7.268705 5.814419 5.997394 4.048169 2.083772 11 C 6.607259 3.970499 5.091927 3.779836 1.344189 12 C 4.096428 3.020945 5.802460 2.419227 1.447643 13 C 4.035582 2.884036 4.879450 1.404449 2.488586 14 C 2.848904 2.997892 5.891251 2.441301 3.846264 15 C 3.717695 3.809035 5.631778 2.953817 5.045634 16 C 1.733276 4.215136 7.178962 2.944352 4.279855 17 C 1.718017 6.318512 9.539350 4.985446 5.939638 18 C 2.539613 6.326671 8.790702 4.078127 5.342782 19 C 8.191629 11.531809 12.233371 7.951488 9.113756 20 C 3.986082 7.607014 9.482407 4.744881 6.035312 21 C 4.704332 8.679785 10.820192 6.054659 7.004418 22 C 6.078643 9.902030 11.610890 6.935488 7.902871 23 C 6.760638 10.171879 11.196227 6.737287 7.950796 24 C 6.292510 9.279616 9.909577 5.591439 7.111819 25 C 4.975488 7.966979 8.981517 4.463010 6.105506 26 C 5.265186 2.373903 3.622770 2.358790 2.976357 27 C 6.429382 3.622440 2.346914 2.646262 3.596940 28 C 7.599740 4.074827 1.344865 4.030525 4.596271 29 C 7.843510 3.614761 2.351547 4.944178 5.069176 30 C 6.923760 2.342257 3.608191 4.795844 4.647347 31 C 5.599889 1.354631 4.065338 3.685037 3.638215 32 H 8.069197 6.889235 6.623303 4.774507 3.125363 33 H 6.765673 3.344401 4.896774 4.259914 2.133187 34 H 4.127239 4.781771 5.735776 0.974256 3.238414 35 H 2.848822 2.275484 6.230755 3.357443 4.114848 36 H 2.453912 7.229273 10.618208 6.047996 6.864906 37 H 4.432372 8.683855 11.343183 6.555974 7.250856 38 H 6.777362 10.756354 12.649987 7.952319 8.740567 39 H 7.114979 9.724794 9.754270 5.780459 7.443859 40 H 4.914934 7.361375 7.989609 3.627722 5.629848 41 H 6.571682 4.511215 2.587099 2.247693 3.718844 42 H 8.877687 4.500900 2.596492 5.987600 6.031068 43 H 7.363087 2.555088 4.506521 5.765265 5.380824 44 H 4.130919 2.333213 6.146286 3.360542 2.075386 45 H 3.541878 3.867879 6.737314 2.709482 2.045843 46 H 4.208332 4.652265 5.517124 2.615884 5.169989 47 H 3.467266 4.384658 6.609570 3.938401 5.954730 48 H 4.613202 3.474775 4.914472 3.348078 5.237620 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 4.472942 6.431734 0.000000 9 N 9.128676 11.226991 7.624294 0.000000 10 C 1.320052 1.359441 5.759321 9.917026 0.000000 11 C 2.203402 1.321501 5.649777 11.283496 2.088234 12 C 2.438202 3.602023 3.345477 9.962229 3.474999 13 C 3.300613 4.375984 2.955658 9.967410 4.273139 14 C 4.630471 5.868211 2.474342 10.036632 5.726771 15 C 5.748317 6.878695 3.182345 10.375280 6.761165 16 C 4.756849 6.436700 1.302945 8.885039 6.015732 17 C 6.083490 8.071490 2.305144 7.760279 7.401575 18 C 5.280588 7.384505 1.379648 6.862059 6.587626 19 C 8.206419 10.360655 6.482050 1.159855 9.079875 20 C 5.645208 7.872685 2.463308 5.387467 6.875987 21 C 6.530182 8.781254 3.726321 4.831208 7.723035 22 C 7.237556 9.492986 4.871019 3.508701 8.324653 23 C 7.161612 9.377006 5.079528 2.595295 8.154304 24 C 6.362074 8.529094 4.247526 3.509275 7.352494 25 C 5.552826 7.737964 2.868464 4.832033 6.672943 26 C 3.993384 4.276051 4.420665 11.308371 4.590023 27 C 4.333471 4.331956 5.187549 11.482151 4.665413 28 C 5.395303 4.861675 6.538615 12.796664 5.476410 29 C 6.089142 5.319266 7.208930 13.881657 6.153934 30 C 5.852973 5.269938 6.681987 13.747444 6.096736 31 C 4.873573 4.766957 5.351296 12.526074 5.363495 32 H 2.099292 2.151361 6.393265 9.637119 1.080834 33 H 3.231561 2.148732 6.123911 12.219856 3.147823 34 H 3.266131 5.015231 1.926483 8.129301 4.388794 35 H 5.106414 6.101188 3.316520 10.930739 6.141723 36 H 6.955217 8.969322 3.347915 7.718634 8.262440 37 H 6.895586 9.100934 4.065790 5.634876 8.113652 38 H 8.056009 10.295235 5.827847 3.491299 9.113132 39 H 6.623176 8.677254 4.887644 3.492278 7.491498 40 H 5.165038 7.235406 2.525447 5.645554 6.255677 41 H 4.126193 4.411414 4.937795 10.681177 4.472503 42 H 7.025190 6.026045 8.283642 14.884155 6.961637 43 H 6.652020 5.947324 7.440766 14.657157 6.870209 44 H 3.262623 3.968889 4.036963 10.875149 4.124938 45 H 2.522291 4.196031 2.737341 9.113478 3.755945 46 H 5.645050 6.909890 3.002250 9.651619 6.642944 47 H 6.656218 7.875453 3.486609 10.576400 7.732238 48 H 6.074746 6.861100 4.184859 11.331561 6.938886 11 12 13 14 15 11 C 0.000000 12 C 2.522710 0.000000 13 C 3.345972 1.553556 0.000000 14 C 4.760590 2.549285 1.563840 0.000000 15 C 5.839138 3.921333 2.560266 1.535516 0.000000 16 C 5.442971 2.968017 2.521215 1.506479 2.487524 17 C 7.220673 4.774855 4.810240 3.917149 4.684006 18 C 6.668059 4.355192 4.256247 3.668900 4.359725 19 C 10.329515 8.891742 8.888925 8.909386 9.277213 20 C 7.371998 5.318632 5.261206 4.931403 5.495171 21 C 8.340551 6.338500 6.491875 6.137542 6.787167 22 C 9.211309 7.410067 7.553916 7.334011 7.902610 23 C 9.214749 7.603473 7.587650 7.528108 7.942637 24 C 8.347692 6.779759 6.569681 6.589192 6.879334 25 C 7.383594 5.594582 5.322137 5.229819 5.568236 26 C 3.218341 2.512409 1.526218 2.538098 3.003541 27 C 3.605587 3.567729 2.533140 3.629267 3.682367 28 C 4.237294 4.702505 3.806441 4.778981 4.685048 29 C 4.539716 5.064351 4.351015 5.133816 5.126222 30 C 4.232738 4.383408 3.849074 4.427632 4.658905 31 C 3.575793 3.107898 2.563002 3.125093 3.625092 32 H 3.131878 4.461642 5.200939 6.636316 7.615687 33 H 1.080478 2.854954 3.538772 4.813052 5.838163 34 H 4.374197 2.655143 1.924542 2.488247 3.076085 35 H 4.872958 2.750093 2.166481 1.092115 2.154509 36 H 8.144644 5.732861 5.869262 4.953821 5.683917 37 H 8.578712 6.487793 6.781094 6.303475 7.067120 38 H 10.038952 8.262360 8.510288 8.263399 8.883021 39 H 8.601262 7.243016 6.914401 7.064446 7.216416 40 H 6.851195 5.129134 4.619240 4.608370 4.789563 41 H 3.912428 3.807791 2.725383 3.871175 3.833206 42 H 5.363206 6.108927 5.433869 6.185474 6.094095 43 H 4.887651 5.066486 4.698360 5.102204 5.371936 44 H 2.733836 1.090372 2.190333 2.807988 4.226897 45 H 3.309060 1.090314 2.180518 2.761832 4.198599 46 H 6.023230 4.220472 2.781750 2.169493 1.092029 47 H 6.795362 4.715414 3.510915 2.171546 1.092351 48 H 5.800485 4.242388 2.824841 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431320 0.000000 18 C 2.226559 1.365991 0.000000 19 C 7.734897 6.613679 5.702208 0.000000 20 C 3.596566 2.537515 1.474678 4.227612 0.000000 21 C 4.716937 3.034793 2.503549 3.719592 1.400245 22 C 5.972913 4.411644 3.775463 2.453554 2.420877 23 C 6.316440 5.202732 4.266776 1.435440 2.792172 24 C 5.538460 4.939342 3.764794 2.453801 2.421004 25 C 4.155846 3.756627 2.486847 3.720123 1.399857 26 C 3.866640 6.243145 5.748638 10.259079 6.749711 27 C 4.882232 7.240982 6.555126 10.498708 7.364301 28 C 6.137911 8.534842 7.909165 11.834583 8.745827 29 C 6.585741 8.991414 8.551437 12.880049 9.539428 30 C 5.874176 8.214087 7.955379 12.694305 9.080008 31 C 4.527766 6.848259 6.598244 11.451529 7.747393 32 H 6.811816 8.020823 7.118464 8.895229 7.198225 33 H 5.697794 7.609153 7.193366 11.234682 8.049589 34 H 2.453243 4.195558 3.175786 7.072176 3.772558 35 H 2.120045 4.267285 4.329107 9.790068 5.699080 36 H 3.489724 1.079778 2.208767 6.611401 2.940059 37 H 4.822896 2.753589 2.729222 4.584753 2.161130 38 H 6.859528 5.077159 4.648623 2.675355 3.403677 39 H 6.179902 5.875682 4.633378 2.675751 3.403975 40 H 3.778612 4.023002 2.686493 4.593620 2.150927 41 H 4.904158 7.143610 6.283702 9.740831 6.905820 42 H 7.650936 10.059226 9.629284 13.898714 10.611333 43 H 6.517760 8.773123 8.654874 13.586020 9.854575 44 H 3.356415 5.095778 4.951319 9.788041 6.059544 45 H 2.579345 3.930755 3.508932 8.030018 4.423299 46 H 2.771810 4.805855 4.202480 8.590625 5.102956 47 H 2.697451 4.501080 4.416753 9.468523 5.611730 48 H 3.440356 5.716492 5.412541 10.249779 6.538548 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407637 1.399686 0.000000 24 C 2.789223 2.426690 1.399139 0.000000 25 C 2.414386 2.789152 2.407577 1.386121 0.000000 26 C 8.005987 9.042583 8.998294 7.905006 6.702804 27 C 8.679118 9.581419 9.338010 8.132228 7.057023 28 C 10.062319 10.964728 10.698545 9.472623 8.421826 29 C 10.818454 11.820549 11.681242 10.510787 9.378493 30 C 10.293847 11.396483 11.419762 10.343407 9.121495 31 C 8.937342 10.064409 10.147858 9.122129 7.867816 32 H 7.956384 8.389943 8.114202 7.365391 6.877175 33 H 9.046759 10.005054 10.067331 9.182537 8.135135 34 H 5.091922 5.978543 5.818486 4.709393 3.527044 35 H 6.793371 8.061462 8.385727 7.534686 6.162435 36 H 2.942647 4.261990 5.272405 5.281486 4.281289 37 H 1.084400 2.133406 3.385695 3.873386 3.401968 38 H 2.146856 1.083862 2.157565 3.408462 3.872989 39 H 3.873197 3.408572 2.157006 1.083981 2.147640 40 H 3.395677 3.872704 3.390759 2.142450 1.083569 41 H 8.239325 9.026697 8.651351 7.392826 6.419460 42 H 11.896459 12.887410 12.720101 11.530002 10.419633 43 H 11.021410 12.176218 12.282856 11.252842 9.998191 44 H 6.996867 8.149205 8.469565 7.717631 6.493467 45 H 5.341623 6.429098 6.724682 6.024296 4.851522 46 H 6.461694 7.448845 7.319232 6.159559 4.928076 47 H 6.817060 7.974632 8.117525 7.145034 5.828667 48 H 7.844168 8.946312 8.938167 7.824771 6.542685 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405794 1.385311 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443014 2.785969 2.380744 1.390395 0.000000 31 C 1.394881 2.378963 2.720510 2.394061 1.384308 32 H 5.560206 5.493299 6.270961 7.038434 7.091813 33 H 3.049585 3.542958 3.917767 3.899547 3.446066 34 H 3.196782 3.609126 4.993473 5.876977 5.634950 35 H 2.758421 4.040128 4.998672 5.055714 4.099481 36 H 7.296792 8.316172 9.604997 10.031201 9.209392 37 H 8.304625 9.118463 10.487280 11.129032 10.480098 38 H 10.013903 10.597549 11.981736 12.807425 12.337640 39 H 8.132087 8.174878 9.462230 10.593201 10.567442 40 H 5.898383 6.137813 7.480888 8.486456 8.320476 41 H 2.146027 1.081634 2.146001 3.402902 3.867497 42 H 3.908179 3.404865 2.147680 1.083161 2.162233 43 H 3.410119 3.868864 3.377281 2.162212 1.083387 44 H 2.752542 3.992739 4.928276 4.987521 4.058877 45 H 3.461353 4.469152 5.690068 6.121615 5.430935 46 H 3.332412 3.678465 4.770734 5.476185 5.248338 47 H 4.010200 4.743038 5.666788 5.989999 5.425554 48 H 2.668762 3.205897 3.956716 4.270980 3.875655 31 32 33 34 35 31 C 0.000000 32 H 6.400398 0.000000 33 H 2.984048 4.162699 0.000000 34 H 4.434797 5.024615 4.939233 0.000000 35 H 2.823831 7.125649 4.718236 3.491071 0.000000 36 H 7.845914 8.834853 8.538019 5.235778 5.212360 37 H 9.101437 8.414137 9.218465 5.622400 6.806256 38 H 10.990931 9.136377 10.836811 6.999260 8.928239 39 H 9.422626 7.413288 9.462648 4.995990 8.072186 40 H 7.124805 6.524314 7.562875 2.752493 5.623838 41 H 3.367016 5.155057 4.125766 3.169507 4.522621 42 H 3.386796 7.796934 4.661547 6.930387 6.063007 43 H 2.135598 7.884398 3.962121 6.556526 4.572178 44 H 2.821547 5.160980 2.696435 3.633603 2.562754 45 H 4.113809 4.605208 3.796801 2.539761 3.070220 46 H 4.258966 7.389667 6.179919 2.648098 3.061396 47 H 4.432700 8.586385 6.758275 3.889330 2.512522 48 H 3.076784 7.833472 5.640725 3.743068 2.474035 36 37 38 39 40 36 H 0.000000 37 H 2.336635 0.000000 38 H 4.726932 2.457401 0.000000 39 H 6.291848 4.957326 4.303443 0.000000 40 H 4.747462 4.298087 4.956549 2.472125 0.000000 41 H 8.219346 8.790177 10.065139 7.332987 5.455547 42 H 11.095129 12.212103 13.878791 11.571652 9.507895 43 H 9.719378 11.123961 13.085606 11.529274 9.238698 44 H 5.985882 7.000229 8.945404 8.242319 6.075905 45 H 4.836286 5.447271 7.241109 6.598864 4.561214 46 H 5.816711 6.899181 8.475792 6.380814 4.040723 47 H 5.393043 7.007480 8.908466 7.556049 5.157848 48 H 6.714306 8.125872 9.936818 8.085813 5.700253 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475540 5.984466 4.538684 0.000000 45 H 4.538510 7.176779 6.087473 1.771963 0.000000 46 H 3.518087 6.436070 6.082768 4.762081 4.411238 47 H 4.911922 6.909463 6.005979 4.906988 4.852954 48 H 3.563908 5.172225 4.573853 4.424153 4.756201 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774627 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319148 0.0729741 0.0655468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4785509534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4360948885 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000026 0.000010 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3639. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3633 3496. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3639. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2994 914. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001299 0.000002725 -0.000000084 2 9 0.000000100 0.000000955 0.000001664 3 9 -0.000001719 -0.000000646 -0.000000575 4 8 0.000000920 -0.000000493 0.000001201 5 7 0.000003274 0.000002408 -0.000000992 6 7 0.000001787 -0.000004621 0.000001800 7 7 0.000000960 -0.000001477 -0.000001447 8 7 -0.000002481 0.000000372 -0.000000299 9 7 -0.000000291 -0.000003219 -0.000002123 10 6 -0.000002691 -0.000000620 -0.000002490 11 6 0.000004275 0.000000087 0.000000067 12 6 0.000001196 -0.000000119 -0.000000204 13 6 -0.000001815 0.000000728 -0.000001012 14 6 -0.000001227 0.000002624 0.000001743 15 6 -0.000001852 0.000001991 0.000000790 16 6 0.000000056 0.000000032 0.000001382 17 6 -0.000000108 0.000000927 0.000000928 18 6 0.000003005 0.000000513 -0.000000895 19 6 0.000001228 -0.000002354 0.000000457 20 6 0.000000469 0.000000247 0.000001043 21 6 0.000000637 0.000000119 -0.000000982 22 6 0.000001136 -0.000001707 -0.000000244 23 6 -0.000001207 -0.000001565 -0.000002808 24 6 -0.000000600 -0.000001374 -0.000001036 25 6 -0.000001238 -0.000001719 -0.000001129 26 6 -0.000000798 0.000000651 0.000000950 27 6 0.000000121 0.000000231 -0.000002070 28 6 -0.000001511 0.000000618 0.000000644 29 6 -0.000000739 -0.000000485 0.000000050 30 6 0.000000059 0.000001587 0.000000511 31 6 0.000000806 0.000002497 0.000001211 32 1 0.000002397 -0.000002876 -0.000001036 33 1 0.000002305 -0.000000203 0.000000620 34 1 -0.000000583 -0.000000751 -0.000000541 35 1 -0.000000531 0.000001538 0.000000697 36 1 0.000000421 0.000001424 0.000001433 37 1 0.000000697 -0.000000100 0.000000071 38 1 0.000000903 -0.000001532 -0.000000300 39 1 -0.000001152 -0.000002570 -0.000001501 40 1 -0.000001036 -0.000000545 -0.000000408 41 1 -0.000001106 -0.000000538 -0.000000734 42 1 -0.000001094 0.000000896 0.000000406 43 1 -0.000000124 0.000001914 0.000001276 44 1 0.000002423 0.000001057 0.000001143 45 1 0.000000946 -0.000000328 0.000001722 46 1 -0.000001379 0.000000108 -0.000000270 47 1 -0.000001669 0.000002183 0.000000825 48 1 -0.000001872 0.000001409 0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004621 RMS 0.000001447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003500 RMS 0.000000692 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 DE= 4.24D-10 DEPred=-1.81D-11 R=-2.34D+01 Trust test=-2.34D+01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00168 0.00221 0.00350 0.00437 0.00538 Eigenvalues --- 0.00609 0.00809 0.00874 0.00988 0.01502 Eigenvalues --- 0.01633 0.01679 0.01818 0.01913 0.01986 Eigenvalues --- 0.02008 0.02079 0.02128 0.02142 0.02157 Eigenvalues --- 0.02191 0.02219 0.02236 0.02306 0.02333 Eigenvalues --- 0.02401 0.02465 0.02495 0.02582 0.02870 Eigenvalues --- 0.02974 0.03326 0.03540 0.04216 0.04754 Eigenvalues --- 0.04928 0.04979 0.05307 0.05405 0.05524 Eigenvalues --- 0.05767 0.05906 0.06470 0.06598 0.07443 Eigenvalues --- 0.07871 0.08429 0.08480 0.08831 0.11814 Eigenvalues --- 0.12310 0.13322 0.13992 0.14265 0.14656 Eigenvalues --- 0.14894 0.15237 0.15315 0.15515 0.15801 Eigenvalues --- 0.15831 0.15958 0.16034 0.16435 0.17336 Eigenvalues --- 0.17806 0.18328 0.18685 0.19654 0.20480 Eigenvalues --- 0.21250 0.21491 0.21766 0.21911 0.22238 Eigenvalues --- 0.22606 0.22788 0.23258 0.23676 0.23824 Eigenvalues --- 0.24718 0.25159 0.26164 0.27092 0.27500 Eigenvalues --- 0.28254 0.28859 0.29267 0.30205 0.30680 Eigenvalues --- 0.31796 0.32389 0.33564 0.33932 0.34348 Eigenvalues --- 0.34481 0.34681 0.34800 0.35029 0.35263 Eigenvalues --- 0.35313 0.35494 0.35535 0.35541 0.35608 Eigenvalues --- 0.35752 0.35867 0.36174 0.36359 0.36735 Eigenvalues --- 0.37869 0.38623 0.39129 0.39910 0.40672 Eigenvalues --- 0.41812 0.42412 0.42843 0.43800 0.44362 Eigenvalues --- 0.45062 0.45850 0.46124 0.46371 0.47344 Eigenvalues --- 0.48119 0.48778 0.49454 0.49743 0.50745 Eigenvalues --- 0.50995 0.52749 0.53016 0.53700 0.59117 Eigenvalues --- 0.60679 0.66008 1.26523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 165 164 163 162 161 RFO step: Lambda=-2.27643476D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03974 0.87586 0.09587 -0.01262 0.00115 Iteration 1 RMS(Cart)= 0.00002723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24658 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65402 0.00000 0.00000 0.00000 0.00001 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00001 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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-0.02217 D106 3.10869 0.00000 0.00002 0.00000 0.00001 3.10870 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00194 0.00000 0.00001 0.00000 0.00001 -0.00193 D109 3.13917 0.00000 0.00001 0.00000 0.00001 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13720 0.00000 -0.00001 0.00000 -0.00001 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00084 0.00000 0.00001 0.00000 0.00001 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 -0.00001 0.00000 -0.00001 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00001 0.00013 D121 3.13175 0.00000 0.00002 0.00000 0.00002 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00874 0.00000 0.00001 0.00000 0.00001 -0.00873 D124 -3.13977 0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.914173D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927634 6.677164 2 9 0 -2.007181 10.812290 2.835668 3 9 0 2.411852 9.469671 -0.000261 4 8 0 1.072980 8.393458 4.471029 5 7 0 1.117292 11.169562 5.084520 6 7 0 2.151587 10.906407 5.915089 7 7 0 2.699980 12.550458 4.462611 8 7 0 -0.511362 7.358187 6.486195 9 7 0 3.789783 4.282008 11.978684 10 6 0 3.071511 11.759026 5.503609 11 6 0 1.464418 12.145025 4.227303 12 6 0 -0.104904 10.396116 5.145251 13 6 0 -0.064509 9.169018 4.193342 14 6 0 -1.365192 8.319391 4.372095 15 6 0 -1.373701 7.104180 3.433479 16 6 0 -1.499354 7.859265 5.800297 17 6 0 -2.209254 7.235651 8.040487 18 6 0 -0.890929 7.007122 7.765300 19 6 0 2.997868 4.744362 11.268499 20 6 0 0.109710 6.429039 8.681389 21 6 0 -0.108381 6.398527 10.064209 22 6 0 0.832838 5.843708 10.916367 23 6 0 2.017540 5.316282 10.389659 24 6 0 2.251320 5.349038 9.010578 25 6 0 1.300643 5.902684 8.167358 26 6 0 0.062357 9.652422 2.751273 27 6 0 1.187877 9.325568 1.997017 28 6 0 1.313104 9.799834 0.701457 29 6 0 0.352731 10.600403 0.105754 30 6 0 -0.775803 10.932647 0.846848 31 6 0 -0.899417 10.457764 2.141266 32 1 0 4.042490 11.816310 5.974908 33 1 0 0.795173 12.524374 3.468596 34 1 0 0.904883 7.946723 5.320350 35 1 0 -2.219821 8.956950 4.135780 36 1 0 -2.757766 7.022025 8.945704 37 1 0 -1.011566 6.825652 10.485805 38 1 0 0.658251 5.825557 11.985922 39 1 0 3.170059 4.940565 8.605505 40 1 0 1.475478 5.924366 7.098207 41 1 0 1.961236 8.705594 2.430007 42 1 0 0.485208 10.953975 -0.909467 43 1 0 -1.559171 11.555901 0.432583 44 1 0 -0.946180 11.045194 4.900585 45 1 0 -0.210395 10.061393 6.177541 46 1 0 -0.494473 6.482340 3.614594 47 1 0 -2.270261 6.502754 3.599898 48 1 0 -1.365007 7.426587 2.389905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904077 0.000000 3 F 8.727956 5.419683 0.000000 4 O 4.649237 4.244119 4.789911 0.000000 5 N 5.471772 3.866175 5.515479 2.843430 0.000000 6 N 5.993295 5.175619 6.092890 3.092510 1.352354 7 N 7.660524 5.274991 5.430607 4.464062 2.190558 8 N 2.553187 5.243534 7.421432 2.764565 4.375361 9 N 9.348876 12.642948 13.126526 8.980531 10.104955 10 C 7.268692 5.814407 5.997406 4.048135 2.083765 11 C 6.607260 3.970495 5.091900 3.779799 1.344189 12 C 4.096422 3.020932 5.802469 2.419220 1.447643 13 C 4.035576 2.884024 4.879453 1.404452 2.488580 14 C 2.848903 2.997883 5.891240 2.441303 3.846265 15 C 3.717710 3.809036 5.631743 2.953811 5.045623 16 C 1.733277 4.215124 7.178956 2.944354 4.279865 17 C 1.718019 6.318490 9.539344 4.985440 5.939638 18 C 2.539618 6.326657 8.790702 4.078123 5.342793 19 C 8.191635 11.531822 12.233435 7.951522 9.113801 20 C 3.986087 7.607008 9.482423 4.744888 6.035333 21 C 4.704326 8.679778 10.820215 6.054670 7.004452 22 C 6.078639 9.902030 11.610928 6.935508 7.902915 23 C 6.760642 10.171886 11.196274 6.737313 7.950839 24 C 6.292521 9.279627 9.909622 5.591466 7.111854 25 C 4.975501 7.966985 8.981547 4.463030 6.105531 26 C 5.265179 2.373900 3.622770 2.358794 2.976348 27 C 6.429377 3.622440 2.346912 2.646274 3.596940 28 C 7.599728 4.074826 1.344865 4.030536 4.596274 29 C 7.843492 3.614762 2.351546 4.944187 5.069182 30 C 6.923741 2.342259 3.608190 4.795849 4.647343 31 C 5.599875 1.354631 4.065336 3.685038 3.638202 32 H 8.069180 6.889223 6.623318 4.774469 3.125357 33 H 6.765680 3.344401 4.896716 4.259873 2.133187 34 H 4.127229 4.781760 5.735785 0.974256 3.238430 35 H 2.848820 2.275477 6.230739 3.357448 4.114861 36 H 2.453913 7.229248 10.618202 6.047989 6.864902 37 H 4.432358 8.683843 11.343201 6.555981 7.250895 38 H 6.777355 10.756355 12.650030 7.952341 8.740621 39 H 7.114994 9.724813 9.754327 5.780493 7.443897 40 H 4.914953 7.361383 7.989633 3.627738 5.629859 41 H 6.571683 4.511215 2.587097 2.247709 3.718847 42 H 8.877665 4.500901 2.596492 5.987609 6.031077 43 H 7.363062 2.555090 4.506521 5.765268 5.380820 44 H 4.130917 2.333206 6.146295 3.360541 2.075383 45 H 3.541876 3.867867 6.737325 2.709473 2.045846 46 H 4.208366 4.652256 5.517069 2.615868 5.169964 47 H 3.467283 4.384674 6.609533 3.938387 5.954722 48 H 4.613206 3.474777 4.914443 3.348089 5.237616 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472955 6.431740 0.000000 9 N 9.128721 11.227035 7.624315 0.000000 10 C 1.320052 1.359440 5.759327 9.917072 0.000000 11 C 2.203405 1.321499 5.649789 11.283540 2.088229 12 C 2.438196 3.602022 3.345496 9.962265 3.474991 13 C 3.300608 4.375962 2.955665 9.967446 4.273122 14 C 4.630466 5.868198 2.474339 10.036655 5.726758 15 C 5.748302 6.878658 3.182329 10.375296 6.761135 16 C 4.756850 6.436700 1.302944 8.885056 6.015727 17 C 6.083478 8.071490 2.305141 7.760274 7.401564 18 C 5.280588 7.384507 1.379647 6.862064 6.587622 19 C 8.206461 10.360695 6.482069 1.159855 9.079918 20 C 5.645220 7.872697 2.463316 5.387470 6.875996 21 C 6.530210 8.781290 3.726329 4.831206 7.723066 22 C 7.237597 9.493033 4.871031 3.508697 8.324698 23 C 7.161651 9.377042 5.079543 2.595298 8.154342 24 C 6.362103 8.529112 4.247542 3.509284 7.352517 25 C 5.552843 7.737971 2.868477 4.832041 6.672951 26 C 3.993381 4.276020 4.420668 11.308412 4.590005 27 C 4.333483 4.331920 5.187554 11.482208 4.665403 28 C 5.395323 4.861650 6.538616 12.796726 5.476413 29 C 6.089161 5.319257 7.208927 13.881711 6.153943 30 C 5.852979 5.269926 6.681984 13.747485 6.096733 31 C 4.873566 4.766935 5.351296 12.526107 5.363479 32 H 2.099289 2.151360 6.393265 9.637163 1.080834 33 H 3.231564 2.148729 6.123923 12.219898 3.147817 34 H 3.266147 5.015223 1.926478 8.129342 4.388795 35 H 5.106420 6.101193 3.316522 10.930762 6.141725 36 H 6.955199 8.969319 3.347913 7.718618 8.262425 37 H 6.895618 9.100981 4.065794 5.634871 8.113691 38 H 8.056060 10.295298 5.827860 3.491288 9.113191 39 H 6.623209 8.677270 4.887662 3.492291 7.491521 40 H 5.165039 7.235390 2.525458 5.645565 6.255663 41 H 4.126210 4.411372 4.937803 10.681242 4.472493 42 H 7.025215 6.026043 8.283638 14.884214 6.961654 43 H 6.652025 5.947321 7.440760 14.657192 6.870210 44 H 3.262612 3.968895 4.036984 10.875179 4.124929 45 H 2.522278 4.196035 2.737366 9.113506 3.755935 46 H 5.645023 6.909828 3.002247 9.651648 6.642894 47 H 6.656201 7.875424 3.486574 10.576384 7.732209 48 H 6.074743 6.861070 4.184851 11.331590 6.938868 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345952 1.553554 0.000000 14 C 4.760581 2.549290 1.563840 0.000000 15 C 5.839109 3.921332 2.560260 1.535516 0.000000 16 C 5.442977 2.968028 2.521217 1.506478 2.487522 17 C 7.220678 4.774852 4.810235 3.917146 4.684010 18 C 6.668067 4.355200 4.256247 3.668898 4.359720 19 C 10.329556 8.891776 8.888959 8.909406 9.277225 20 C 7.372015 5.318649 5.261217 4.931408 5.495169 21 C 8.340588 6.338523 6.491889 6.137545 6.787161 22 C 9.211355 7.410098 7.553938 7.334019 7.902608 23 C 9.214787 7.603505 7.587677 7.528122 7.942640 24 C 8.347717 6.779790 6.569709 6.589210 6.879342 25 C 7.383608 5.594606 5.322159 5.229835 5.568242 26 C 3.218309 2.512407 1.526217 2.538096 3.003532 27 C 3.605550 3.567735 2.533145 3.629263 3.682346 28 C 4.237264 4.702510 3.806443 4.778971 4.685020 29 C 4.539700 5.064355 4.351014 5.133803 5.126197 30 C 4.232721 4.383404 3.849071 4.427623 4.658894 31 C 3.575768 3.107890 2.562997 3.125089 3.625091 32 H 3.131873 4.461632 5.200921 6.636300 7.615652 33 H 1.080478 2.854960 3.538747 4.813042 5.838129 34 H 4.374194 2.655156 1.924545 2.488234 3.076053 35 H 4.872968 2.750109 2.166484 1.092115 2.154508 36 H 8.144647 5.732853 5.869255 4.953819 5.683926 37 H 8.578757 6.487817 6.781104 6.303472 7.067109 38 H 10.039011 8.262396 8.510312 8.263407 8.883016 39 H 8.601285 7.243050 6.914436 7.064470 7.216428 40 H 6.851190 5.129151 4.619260 4.608388 4.789574 41 H 3.912390 3.807801 2.725391 3.871173 3.833182 42 H 5.363195 6.108932 5.433868 6.185460 6.094066 43 H 4.887643 5.066481 4.698354 5.102194 5.371927 44 H 2.733847 1.090371 2.190336 2.808002 4.226909 45 H 3.309070 1.090316 2.180518 2.761840 4.198602 46 H 6.023178 4.220464 2.781737 2.169498 1.092031 47 H 6.795343 4.715416 3.510909 2.171545 1.092350 48 H 5.800460 4.242392 2.824845 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734912 6.613676 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227616 0.000000 21 C 4.716938 3.034781 2.503548 3.719592 1.400245 22 C 5.972919 4.411634 3.775464 2.453552 2.420878 23 C 6.316451 5.202728 4.266778 1.435443 2.792173 24 C 5.538475 4.939343 3.764797 2.453808 2.421005 25 C 4.155860 3.756631 2.486850 3.720129 1.399857 26 C 3.866640 6.243139 5.748637 10.259114 6.749720 27 C 4.882233 7.240979 6.555129 10.498758 7.364317 28 C 6.137906 8.534834 7.909163 11.834636 8.745840 29 C 6.585732 8.991401 8.551432 12.880095 9.539436 30 C 5.874168 8.214072 7.955373 12.694340 9.080013 31 C 4.527762 6.848247 6.598239 11.451558 7.747398 32 H 6.811808 8.020808 7.118456 8.895268 7.198228 33 H 5.697801 7.609163 7.193377 11.234721 8.049608 34 H 2.453233 4.195547 3.175778 7.072212 3.772565 35 H 2.120047 4.267284 4.329110 9.790090 5.699088 36 H 3.489722 1.079778 2.208769 6.611388 2.940053 37 H 4.822891 2.753568 2.729219 4.584751 2.161129 38 H 6.859532 5.077146 4.648624 2.675348 3.403678 39 H 6.179921 5.875685 4.633382 2.675759 3.403976 40 H 3.778628 4.023010 2.686495 4.593628 2.150926 41 H 4.904163 7.143613 6.283709 9.740889 6.905840 42 H 7.650925 10.059211 9.629277 13.898763 10.611341 43 H 6.517749 8.773105 8.654864 13.586050 9.854577 44 H 3.356431 5.095778 4.951330 9.788071 6.059560 45 H 2.579360 3.930754 3.508942 8.030046 4.423316 46 H 2.771824 4.805880 4.202491 8.590651 5.102969 47 H 2.697438 4.501076 4.416731 9.468504 5.611706 48 H 3.440354 5.716493 5.412538 10.249803 6.538553 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789221 2.426689 1.399139 0.000000 25 C 2.414384 2.789152 2.407578 1.386122 0.000000 26 C 8.005999 9.042605 8.998322 7.905035 6.702825 27 C 8.679138 9.581451 9.338049 8.132266 7.057051 28 C 10.062337 10.964760 10.698585 9.472662 8.421853 29 C 10.818466 11.820575 11.681276 10.510821 9.378515 30 C 10.293854 11.396500 11.419788 10.343435 9.121514 31 C 8.937347 10.064423 10.147879 9.122153 7.867833 32 H 7.956412 8.389985 8.114235 7.365405 6.877175 33 H 9.046797 10.005099 10.067368 9.182559 8.135149 34 H 5.091936 5.978567 5.818515 4.709421 3.527063 35 H 6.793377 8.061473 8.385743 7.534706 6.162453 36 H 2.942625 4.261968 5.272391 5.281481 4.281288 37 H 1.084400 2.133406 3.385694 3.873385 3.401967 38 H 2.146858 1.083862 2.157564 3.408461 3.872989 39 H 3.873195 3.408571 2.157005 1.083981 2.147641 40 H 3.395674 3.872704 3.390760 2.142451 1.083569 41 H 8.239351 9.026737 8.651397 7.392871 6.419492 42 H 11.896471 12.887436 12.720136 11.530038 10.419656 43 H 11.021412 12.176230 12.282877 11.252866 9.998207 44 H 6.996887 8.149232 8.469592 7.717658 6.493491 45 H 5.341646 6.429127 6.724709 6.024321 4.851543 46 H 6.461704 7.448858 7.319249 6.159578 4.928093 47 H 6.817030 7.974602 8.117500 7.145014 5.828647 48 H 7.844167 8.946317 8.938181 7.824791 6.542701 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720508 2.394061 1.384308 32 H 5.560188 5.493290 6.270965 7.038445 7.091813 33 H 3.049538 3.542897 3.917707 3.899503 3.446030 34 H 3.196782 3.609133 4.993479 5.876980 5.634950 35 H 2.758420 4.040123 4.998658 5.055697 4.099468 36 H 7.296785 8.316169 9.604989 10.031186 9.209376 37 H 8.304633 9.118479 10.487293 11.129039 10.480099 38 H 10.013927 10.597585 11.981771 12.807454 12.337659 39 H 8.132124 8.174926 9.462280 10.593246 10.567479 40 H 5.898402 6.137836 7.480910 8.486476 8.320494 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147681 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752545 3.992746 4.928282 4.987526 4.058876 45 H 3.461353 4.469159 5.690074 6.121620 5.430934 46 H 3.332387 3.678424 4.770688 5.476144 5.248313 47 H 4.010197 4.743019 5.666763 5.989980 5.425554 48 H 2.668763 3.205886 3.956694 4.270957 3.875646 31 32 33 34 35 31 C 0.000000 32 H 6.400383 0.000000 33 H 2.984011 4.162694 0.000000 34 H 4.434794 5.024612 4.939223 0.000000 35 H 2.823827 7.125648 4.718245 3.491065 0.000000 36 H 7.845900 8.834833 8.538029 5.235767 5.212359 37 H 9.101437 8.414175 9.218513 5.622411 6.806256 38 H 10.990947 9.136437 10.836870 6.999287 8.928249 39 H 9.422659 7.413302 9.462668 4.996024 8.072211 40 H 7.124822 6.524289 7.562870 2.752505 5.623858 41 H 3.367017 5.155046 4.125707 3.169519 4.522618 42 H 3.386795 7.796955 4.661509 6.930390 6.062987 43 H 2.135598 7.884401 3.962101 6.556523 4.572163 44 H 2.821543 5.160971 2.696457 3.633615 2.562781 45 H 4.113803 4.605195 3.796818 2.539774 3.070240 46 H 4.258952 7.389611 6.179861 2.648059 3.061398 47 H 4.432711 8.586348 6.758257 3.889285 2.512528 48 H 3.076788 7.833450 5.640690 3.743054 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336597 0.000000 38 H 4.726905 2.457403 0.000000 39 H 6.291846 4.957325 4.303442 0.000000 40 H 4.747469 4.298084 4.956549 2.472128 0.000000 41 H 8.219349 8.790200 10.065182 7.333040 5.455573 42 H 11.095112 12.212109 13.878821 11.571699 9.507915 43 H 9.719357 11.123956 13.085619 11.529308 9.238714 44 H 5.985877 7.000249 8.945435 8.242351 6.075924 45 H 4.836278 5.447297 7.241142 6.598891 4.561226 46 H 5.816743 6.899188 8.475805 6.380835 4.040743 47 H 5.393046 7.007445 8.908432 7.556032 5.157835 48 H 6.714310 8.125863 9.936821 8.085841 5.700276 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475551 5.984472 4.538681 0.000000 45 H 4.538522 7.176785 6.087470 1.771965 0.000000 46 H 3.518040 6.436025 6.082746 4.762085 4.411238 47 H 4.911895 6.909439 6.005983 4.907009 4.852958 48 H 3.563896 5.172196 4.573843 4.424166 4.756208 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319166 0.0729738 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4786373168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4361811794 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000039 0.000001 0.000008 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1399 615. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3042 2472. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000221 0.000001744 0.000001255 2 9 0.000000395 0.000001918 0.000001322 3 9 -0.000001633 -0.000000487 -0.000000586 4 8 -0.000000614 -0.000000503 -0.000000311 5 7 0.000001596 -0.000000606 0.000000325 6 7 0.000001609 -0.000001357 -0.000000882 7 7 0.000002196 -0.000000945 -0.000000243 8 7 -0.000000011 0.000000473 0.000000305 9 7 0.000000024 -0.000003180 -0.000002087 10 6 0.000002166 -0.000001803 -0.000000482 11 6 0.000001671 -0.000000612 0.000000097 12 6 0.000000923 0.000000502 0.000000476 13 6 0.000000232 0.000000281 0.000000291 14 6 -0.000000506 0.000001211 0.000000537 15 6 -0.000001778 0.000001319 0.000000404 16 6 -0.000000591 0.000001277 0.000000515 17 6 0.000000350 0.000001220 0.000000857 18 6 -0.000000479 0.000000455 0.000000391 19 6 -0.000000147 -0.000002390 -0.000001434 20 6 -0.000000102 -0.000000310 -0.000000379 21 6 0.000000523 -0.000000295 0.000000130 22 6 0.000000394 -0.000000989 -0.000000533 23 6 -0.000000150 -0.000001788 -0.000001227 24 6 -0.000000555 -0.000001836 -0.000001216 25 6 -0.000000562 -0.000001097 -0.000000817 26 6 -0.000000408 0.000000511 0.000000301 27 6 -0.000000999 -0.000000077 -0.000000024 28 6 -0.000000962 0.000000093 -0.000000566 29 6 -0.000000787 0.000000810 0.000000362 30 6 -0.000000352 0.000001340 0.000000851 31 6 -0.000000075 0.000001090 0.000000531 32 1 0.000002301 -0.000002384 -0.000001017 33 1 0.000001729 0.000000047 0.000000457 34 1 -0.000000328 -0.000000230 -0.000000363 35 1 -0.000000270 0.000001759 0.000001114 36 1 0.000000479 0.000001439 0.000000930 37 1 0.000000947 0.000000168 0.000000277 38 1 0.000000911 -0.000001081 -0.000000533 39 1 -0.000000999 -0.000002257 -0.000001651 40 1 -0.000000987 -0.000000987 -0.000000861 41 1 -0.000001089 -0.000000601 -0.000000592 42 1 -0.000000946 0.000000867 0.000000314 43 1 -0.000000046 0.000001938 0.000001183 44 1 0.000001374 0.000000842 0.000000883 45 1 0.000001248 0.000000284 0.000000344 46 1 -0.000002012 0.000000803 0.000000082 47 1 -0.000002017 0.000001916 0.000000723 48 1 -0.000001886 0.000001507 0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003180 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000661 RMS 0.000000143 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 DE= -4.19D-10 DEPred=-2.91D-10 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00001 0.00011 0.00086 0.00207 0.00358 Eigenvalues --- 0.00390 0.00721 0.00810 0.01016 0.01160 Eigenvalues --- 0.01316 0.01544 0.01625 0.01807 0.01920 Eigenvalues --- 0.02005 0.02027 0.02069 0.02111 0.02152 Eigenvalues --- 0.02162 0.02212 0.02216 0.02287 0.02298 Eigenvalues --- 0.02388 0.02464 0.02478 0.02667 0.02833 Eigenvalues --- 0.02995 0.03179 0.03465 0.03710 0.04373 Eigenvalues --- 0.04604 0.04783 0.05187 0.05368 0.05419 Eigenvalues --- 0.05565 0.05781 0.06183 0.06738 0.07095 Eigenvalues --- 0.07509 0.08227 0.08759 0.09108 0.11890 Eigenvalues --- 0.12211 0.12929 0.13772 0.13879 0.14294 Eigenvalues --- 0.14629 0.14980 0.15381 0.15509 0.15600 Eigenvalues --- 0.15812 0.15947 0.15987 0.16153 0.17009 Eigenvalues --- 0.17751 0.18328 0.18688 0.19837 0.20563 Eigenvalues --- 0.21067 0.21311 0.21645 0.21803 0.22098 Eigenvalues --- 0.22750 0.22818 0.22999 0.23557 0.23771 Eigenvalues --- 0.24787 0.25128 0.26136 0.26636 0.27306 Eigenvalues --- 0.27491 0.28167 0.29622 0.30092 0.30485 Eigenvalues --- 0.31772 0.32875 0.33132 0.33371 0.34319 Eigenvalues --- 0.34490 0.34611 0.34727 0.34880 0.35089 Eigenvalues --- 0.35408 0.35443 0.35529 0.35550 0.35664 Eigenvalues --- 0.35812 0.35865 0.36233 0.36684 0.36894 Eigenvalues --- 0.37012 0.38218 0.39354 0.39713 0.40663 Eigenvalues --- 0.42295 0.42533 0.42997 0.43594 0.44697 Eigenvalues --- 0.45195 0.45349 0.46381 0.46788 0.47534 Eigenvalues --- 0.47822 0.48965 0.49177 0.49993 0.51239 Eigenvalues --- 0.52255 0.53462 0.53580 0.56067 0.59412 Eigenvalues --- 0.61250 0.69068 1.26128 Eigenvalue 1 is 8.05D-06 Eigenvector: D63 D65 D67 D64 D66 1 0.38025 0.35085 0.33476 0.29810 0.26870 D68 D6 D7 D76 D5 1 0.25262 -0.24403 -0.20946 0.19056 -0.18522 En-DIIS/RFO-DIIS IScMMF= 0 using points: 166 165 164 163 162 RFO step: Lambda=-1.65869839D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.38170 0.09966 0.37314 0.22781 -0.08230 Iteration 1 RMS(Cart)= 0.00009691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24658 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 -0.00001 0.00000 2.54014 R9 2.73565 0.00000 0.00000 -0.00001 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71260 R33 2.64608 0.00000 0.00000 -0.00001 -0.00001 2.64607 R34 2.64535 0.00000 0.00000 -0.00001 0.00000 2.64534 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 -0.00001 -0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86068 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78571 0.00000 0.00000 0.00001 0.00001 1.78572 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 -0.00001 -0.00001 2.00894 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90068 0.00000 0.00000 -0.00001 -0.00001 1.90067 A17 1.86025 0.00000 0.00000 0.00001 0.00001 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91355 0.00000 0.00000 -0.00001 -0.00001 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86963 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 -0.00001 0.00000 1.88489 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00001 0.00001 1.88995 A33 1.92283 0.00000 0.00000 0.00001 0.00001 1.92284 A34 1.92533 0.00000 0.00000 -0.00001 0.00000 1.92532 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00001 0.00001 2.14636 A41 2.15196 0.00000 0.00000 0.00000 0.00000 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10974 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00001 0.00001 2.08176 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07938 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09922 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00001 0.00001 2.09288 A59 2.09846 0.00000 0.00000 -0.00001 -0.00001 2.09845 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08326 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 A85 3.14191 0.00000 0.00000 0.00001 0.00001 3.14192 D1 0.00025 0.00000 0.00000 -0.00001 -0.00001 0.00024 D2 3.12763 0.00000 0.00000 0.00000 0.00000 3.12763 D3 0.00807 0.00000 0.00000 0.00002 0.00001 0.00809 D4 -3.11308 0.00000 0.00000 0.00001 0.00001 -3.11307 D5 1.26406 0.00000 0.00000 0.00006 0.00006 1.26412 D6 -0.84941 0.00000 0.00000 0.00006 0.00006 -0.84934 D7 -2.95042 0.00000 0.00000 0.00006 0.00006 -2.95036 D8 0.00509 0.00000 0.00000 0.00000 0.00000 0.00509 D9 3.08665 0.00000 0.00000 0.00001 0.00002 3.08666 D10 -0.00610 0.00000 0.00000 0.00001 0.00001 -0.00610 D11 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14020 D12 -3.08129 0.00000 0.00000 -0.00001 -0.00001 -3.08131 D13 0.06780 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0.00001 0.00001 2.04342 D51 -1.06627 0.00000 0.00000 0.00001 0.00001 -1.06626 D52 -2.13107 0.00000 0.00000 0.00001 0.00001 -2.13105 D53 1.04244 0.00000 0.00000 0.00002 0.00002 1.04245 D54 1.00700 0.00000 0.00000 -0.00003 -0.00003 1.00698 D55 3.10348 0.00000 0.00000 -0.00003 -0.00003 3.10346 D56 -1.08917 0.00000 0.00000 -0.00003 -0.00003 -1.08920 D57 -1.13158 0.00000 0.00000 -0.00003 -0.00003 -1.13161 D58 0.96490 0.00000 0.00000 -0.00003 -0.00003 0.96487 D59 3.05543 0.00000 0.00000 -0.00004 -0.00003 3.05539 D60 3.08497 0.00000 0.00000 -0.00004 -0.00004 3.08493 D61 -1.10174 0.00000 0.00000 -0.00004 -0.00004 -1.10177 D62 0.98879 0.00000 0.00000 -0.00004 -0.00004 0.98875 D63 2.36966 0.00000 -0.00002 -0.00006 -0.00009 2.36958 D64 -0.78750 0.00000 -0.00002 -0.00005 -0.00007 -0.78757 D65 -1.76460 0.00000 -0.00002 -0.00007 -0.00009 -1.76468 D66 1.36143 0.00000 -0.00002 -0.00005 -0.00007 1.36135 D67 0.30963 0.00000 -0.00002 -0.00006 -0.00008 0.30955 D68 -2.84753 0.00000 -0.00002 -0.00005 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D87 -3.11601 0.00000 0.00000 0.00000 0.00000 -3.11602 D88 0.01591 0.00000 0.00000 -0.00001 0.00000 0.01591 D89 3.13799 0.00000 0.00000 0.00003 0.00003 3.13802 D90 0.00041 0.00000 0.00000 0.00001 0.00001 0.00042 D91 0.00605 0.00000 0.00000 0.00003 0.00003 0.00608 D92 -3.13153 0.00000 0.00000 0.00001 0.00001 -3.13152 D93 3.14158 0.00000 0.00000 -0.00002 -0.00003 3.14155 D94 0.00315 0.00000 0.00000 -0.00001 -0.00001 0.00314 D95 -0.00403 0.00000 0.00000 0.00000 -0.00001 -0.00403 D96 3.14073 0.00000 0.00000 0.00001 0.00001 3.14074 D97 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13508 D99 3.13841 0.00000 0.00000 -0.00002 -0.00002 3.13839 D100 0.00334 0.00000 0.00000 -0.00002 -0.00001 0.00333 D101 -3.10964 0.00000 0.00000 0.00001 0.00000 -3.10964 D102 0.02718 0.00000 0.00000 0.00001 0.00000 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02217 0.00000 0.00001 -0.00003 -0.00002 -0.02218 D106 3.10870 0.00000 0.00000 0.00000 0.00000 3.10870 D107 -3.13280 0.00000 0.00000 -0.00002 -0.00002 -3.13282 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00001 0.00001 0.00013 D121 3.13177 0.00000 0.00000 0.00002 0.00002 3.13178 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00002 0.00001 -0.00872 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000542 0.000006 NO RMS Displacement 0.000097 0.000004 NO Predicted change in Energy=-7.745073D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992849 7.927739 6.677212 2 9 0 -2.007190 10.812256 2.835623 3 9 0 2.411888 9.469649 -0.000240 4 8 0 1.073004 8.393518 4.471071 5 7 0 1.117237 11.169636 5.084493 6 7 0 2.151553 10.906510 5.915045 7 7 0 2.699858 12.550603 4.462589 8 7 0 -0.511344 7.358170 6.486199 9 7 0 3.789693 4.281754 11.978664 10 6 0 3.071439 11.759174 5.503571 11 6 0 1.464309 12.145128 4.227291 12 6 0 -0.104931 10.396151 5.145237 13 6 0 -0.064501 9.169043 4.193349 14 6 0 -1.365164 8.319387 4.372104 15 6 0 -1.373631 7.104164 3.433503 16 6 0 -1.499327 7.859282 5.800312 17 6 0 -2.209209 7.235730 8.040524 18 6 0 -0.890897 7.007144 7.765317 19 6 0 2.997811 4.744182 11.268492 20 6 0 0.109728 6.429028 8.681399 21 6 0 -0.108316 6.398598 10.064225 22 6 0 0.832885 5.843738 10.916377 23 6 0 2.017521 5.316181 10.389658 24 6 0 2.251257 5.348861 9.010569 25 6 0 1.300600 5.902555 8.167354 26 6 0 0.062372 9.652423 2.751271 27 6 0 1.187902 9.325568 1.997030 28 6 0 1.313133 9.799813 0.701468 29 6 0 0.352757 10.600359 0.105740 30 6 0 -0.775787 10.932604 0.846818 31 6 0 -0.899406 10.457744 2.141245 32 1 0 4.042422 11.816487 5.974856 33 1 0 0.795041 12.524461 3.468597 34 1 0 0.904885 7.946751 5.320373 35 1 0 -2.219804 8.956925 4.135766 36 1 0 -2.757716 7.022135 8.945752 37 1 0 -1.011449 6.825822 10.485835 38 1 0 0.658333 5.825658 11.985940 39 1 0 3.169940 4.940278 8.605480 40 1 0 1.475401 5.924175 7.098196 41 1 0 1.961264 8.705609 2.430035 42 1 0 0.485239 10.953913 -0.909486 43 1 0 -1.559161 11.555838 0.432534 44 1 0 -0.946226 11.045204 4.900560 45 1 0 -0.210415 10.061437 6.177533 46 1 0 -0.494377 6.482357 3.614608 47 1 0 -2.270166 6.502704 3.599944 48 1 0 -1.364969 7.426559 2.389924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904057 0.000000 3 F 8.727945 5.419682 0.000000 4 O 4.649211 4.244123 4.789916 0.000000 5 N 5.471696 3.866159 5.515486 2.843427 0.000000 6 N 5.993234 5.175603 6.092860 3.092484 1.352354 7 N 7.660440 5.274957 5.430658 4.464088 2.190553 8 N 2.553186 5.243565 7.421423 2.764569 4.375423 9 N 9.348875 12.643041 13.126566 8.980587 10.105173 10 C 7.268625 5.814385 5.997405 4.048140 2.083767 11 C 6.607173 3.970465 5.091965 3.779831 1.344187 12 C 4.096349 3.020935 5.802475 2.419209 1.447641 13 C 4.035546 2.884026 4.879452 1.404452 2.488577 14 C 2.848907 2.997894 5.891232 2.441302 3.846263 15 C 3.717766 3.809042 5.631720 2.953812 5.045618 16 C 1.733276 4.215135 7.178948 2.944347 4.279866 17 C 1.718018 6.318492 9.539330 4.985417 5.939611 18 C 2.539620 6.326680 8.790688 4.078112 5.342824 19 C 8.191635 11.531905 12.233465 7.951570 9.113992 20 C 3.986086 7.607045 9.482414 4.744890 6.035410 21 C 4.704323 8.679792 10.820177 6.054634 7.004464 22 C 6.078636 9.902060 11.610901 6.935489 7.902969 23 C 6.760643 10.171951 11.196285 6.737343 7.950989 24 C 6.292520 9.279709 9.909660 5.591534 7.112067 25 C 4.975499 7.967057 8.981576 4.463094 6.105719 26 C 5.265161 2.373903 3.622768 2.358798 2.976341 27 C 6.429363 3.622443 2.346910 2.646280 3.596945 28 C 7.599714 4.074825 1.344866 4.030538 4.596271 29 C 7.843482 3.614762 2.351543 4.944190 5.069170 30 C 6.923732 2.342259 3.608187 4.795852 4.647324 31 C 5.599860 1.354631 4.065336 3.685040 3.638180 32 H 8.069121 6.889199 6.623297 4.774466 3.125359 33 H 6.765588 3.344368 4.896826 4.259919 2.133186 34 H 4.127190 4.781765 5.735782 0.974258 3.238476 35 H 2.848819 2.275485 6.230730 3.357446 4.114854 36 H 2.453911 7.229245 10.618187 6.047964 6.864863 37 H 4.432355 8.683830 11.343140 6.555913 7.250829 38 H 6.777349 10.756369 12.649985 7.952302 8.740633 39 H 7.114991 9.724919 9.754397 5.780600 7.444182 40 H 4.914952 7.361475 7.989693 3.627860 5.630111 41 H 6.571668 4.511218 2.587094 2.247718 3.718866 42 H 8.877658 4.500901 2.596487 5.987611 6.031065 43 H 7.363054 2.555089 4.506519 5.765270 5.380798 44 H 4.130829 2.333211 6.146311 3.360534 2.075378 45 H 3.541791 3.867880 6.737326 2.709452 2.045850 46 H 4.208447 4.652251 5.517011 2.615865 5.169957 47 H 3.467358 4.384699 6.609517 3.938379 5.954716 48 H 4.613243 3.474772 4.914443 3.348118 5.237621 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 4.473025 6.431810 0.000000 9 N 9.128985 11.227332 7.624331 0.000000 10 C 1.320051 1.359440 5.759403 9.917384 0.000000 11 C 2.203405 1.321498 5.649852 11.283786 2.088233 12 C 2.438194 3.602015 3.345546 9.962413 3.474990 13 C 3.300595 4.375971 2.955688 9.967524 4.273123 14 C 4.630462 5.868201 2.474337 10.036672 5.726761 15 C 5.748288 6.878665 3.182296 10.375244 6.761135 16 C 4.756857 6.436704 1.302945 8.885070 6.015739 17 C 6.083464 8.071458 2.305138 7.760267 7.401548 18 C 5.280632 7.384543 1.379646 6.862067 6.587670 19 C 8.206694 10.360950 6.482085 1.159853 9.080189 20 C 5.645318 7.872789 2.463319 5.387474 6.876102 21 C 6.530235 8.781306 3.726323 4.831209 7.723093 22 C 7.237670 9.493103 4.871030 3.508698 8.324781 23 C 7.161837 9.377238 5.079554 2.595298 8.154553 24 C 6.362363 8.529387 4.247556 3.509286 7.352811 25 C 5.553070 7.738201 2.868491 4.832045 6.673200 26 C 3.993354 4.276025 4.420682 11.308482 4.589993 27 C 4.333457 4.331956 5.187555 11.482263 4.665402 28 C 5.395287 4.861676 6.538612 12.796776 5.476398 29 C 6.089123 5.319255 7.208932 13.881772 6.153914 30 C 5.852942 5.269899 6.681999 13.747559 6.096697 31 C 4.873532 4.766907 5.351315 12.526185 5.363447 32 H 2.099291 2.151361 6.393344 9.637520 1.080834 33 H 3.231563 2.148729 6.123980 12.220123 3.147821 34 H 3.266190 5.015295 1.926469 8.129401 4.388860 35 H 5.106416 6.101181 3.316533 10.930797 6.141721 36 H 6.955176 8.969271 3.347911 7.718601 8.262396 37 H 6.895558 9.100902 4.065783 5.634872 8.113623 38 H 8.056086 10.295315 5.827854 3.491290 9.113221 39 H 6.623555 8.677648 4.887679 3.492294 7.491921 40 H 5.165336 7.235695 2.525478 5.645569 6.255988 41 H 4.126194 4.411437 4.937797 10.681289 4.472513 42 H 7.025175 6.026040 8.283641 14.884271 6.961622 43 H 6.651989 5.947281 7.440779 14.657272 6.870169 44 H 3.262614 3.968876 4.037028 10.875327 4.124925 45 H 2.522289 4.196030 2.737423 9.113655 3.755941 46 H 5.645006 6.909835 3.002228 9.651598 6.642892 47 H 6.656185 7.875429 3.486508 10.576268 7.732206 48 H 6.074740 6.861092 4.184832 11.331560 6.938880 11 12 13 14 15 11 C 0.000000 12 C 2.522709 0.000000 13 C 3.345967 1.553551 0.000000 14 C 4.760586 2.549289 1.563839 0.000000 15 C 5.839120 3.921328 2.560256 1.535516 0.000000 16 C 5.442978 2.968025 2.521216 1.506478 2.487527 17 C 7.220642 4.774823 4.810221 3.917145 4.684030 18 C 6.668096 4.355219 4.256254 3.668898 4.359709 19 C 10.329769 8.891907 8.889027 8.909423 9.277180 20 C 7.372094 5.318702 5.261239 4.931409 5.495141 21 C 8.340596 6.338524 6.491877 6.137535 6.787144 22 C 9.211410 7.410130 7.553944 7.334015 7.902581 23 C 9.214951 7.603608 7.587728 7.528132 7.942600 24 C 8.347950 6.779937 6.569789 6.589225 6.879285 25 C 7.383808 5.594740 5.322233 5.229847 5.568189 26 C 3.218329 2.512408 1.526218 2.538098 3.003526 27 C 3.605604 3.567741 2.533146 3.629259 3.682329 28 C 4.237309 4.702511 3.806439 4.778965 4.685002 29 C 4.539718 5.064357 4.351013 5.133804 5.126187 30 C 4.232711 4.383404 3.849070 4.427629 4.658895 31 C 3.575752 3.107886 2.562996 3.125097 3.625096 32 H 3.131877 4.461632 5.200918 6.636303 7.615648 33 H 1.080478 2.854956 3.538772 4.813051 5.838150 34 H 4.374260 2.655177 1.924549 2.488211 3.076014 35 H 4.872956 2.750108 2.166481 1.092117 2.154507 36 H 8.144595 5.732815 5.869238 4.953819 5.683951 37 H 8.578681 6.487758 6.781060 6.303456 7.067109 38 H 10.039020 8.262396 8.510299 8.263396 8.882996 39 H 8.601603 7.243246 6.914547 7.064490 7.216356 40 H 6.851458 5.129335 4.619373 4.608409 4.789503 41 H 3.912465 3.807810 2.725394 3.871166 3.833158 42 H 5.363213 6.108934 5.433866 6.185460 6.094056 43 H 4.887619 5.066481 4.698353 5.102201 5.371930 44 H 2.733826 1.090373 2.190335 2.807998 4.226905 45 H 3.309065 1.090319 2.180514 2.761840 4.198599 46 H 6.023189 4.220459 2.781729 2.169504 1.092031 47 H 6.795352 4.715411 3.510904 2.171542 1.092351 48 H 5.800485 4.242396 2.824855 2.173978 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431315 0.000000 18 C 2.226560 1.365993 0.000000 19 C 7.734926 6.613671 5.702217 0.000000 20 C 3.596574 2.537511 1.474678 4.227621 0.000000 21 C 4.716933 3.034783 2.503545 3.719594 1.400241 22 C 5.972918 4.411633 3.775462 2.453551 2.420877 23 C 6.316461 5.202725 4.266781 1.435444 2.792177 24 C 5.538487 4.939334 3.764795 2.453813 2.421004 25 C 4.155871 3.756621 2.486847 3.720135 1.399854 26 C 3.866641 6.243130 5.748642 10.259175 6.749736 27 C 4.882228 7.240967 6.555123 10.498803 7.364319 28 C 6.137899 8.534820 7.909154 11.834675 8.745838 29 C 6.585732 8.991395 8.551432 12.880145 9.539444 30 C 5.874174 8.214071 7.955383 12.694404 9.080032 31 C 4.527768 6.848244 6.598250 11.451626 7.747421 32 H 6.811823 8.020799 7.118510 8.895577 7.198345 33 H 5.697800 7.609120 7.193399 11.234915 8.049675 34 H 2.453208 4.195516 3.175760 7.072263 3.772566 35 H 2.120052 4.267289 4.329121 9.790122 5.699102 36 H 3.489720 1.079778 2.208769 6.611375 2.940050 37 H 4.822881 2.753580 2.729217 4.584751 2.161127 38 H 6.859527 5.077145 4.648621 2.675347 3.403676 39 H 6.179936 5.875672 4.633379 2.675765 3.403974 40 H 3.778644 4.022997 2.686492 4.593635 2.150923 41 H 4.904154 7.143596 6.283696 9.740926 6.905835 42 H 7.650924 10.059205 9.629276 13.898810 10.611347 43 H 6.517756 8.773106 8.654877 13.586119 9.854600 44 H 3.356423 5.095743 4.951346 9.788200 6.059609 45 H 2.579356 3.930717 3.508963 8.030179 4.423373 46 H 2.771850 4.805928 4.202501 8.590610 5.102956 47 H 2.697427 4.501087 4.416692 9.468400 5.611640 48 H 3.440356 5.716505 5.412532 10.249779 6.538537 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407637 1.399683 0.000000 24 C 2.789216 2.426683 1.399139 0.000000 25 C 2.414378 2.789148 2.407581 1.386123 0.000000 26 C 8.005985 9.042606 8.998364 7.905104 6.702885 27 C 8.679111 9.581437 9.338075 8.132321 7.057097 28 C 10.062306 10.964741 10.698605 9.472708 8.421890 29 C 10.818447 11.820568 11.681307 10.510875 9.378560 30 C 10.293848 11.396508 11.419832 10.343500 9.121569 31 C 8.937343 10.064434 10.147929 9.122224 7.867895 32 H 7.956450 8.390083 8.114474 7.365732 6.877444 33 H 9.046799 10.005145 10.067515 9.182769 8.135328 34 H 5.091904 5.978555 5.818549 4.709490 3.527128 35 H 6.793383 8.061485 8.385768 7.534734 6.162477 36 H 2.942635 4.261971 5.272384 5.281463 4.281272 37 H 1.084400 2.133406 3.385694 3.873380 3.401962 38 H 2.146858 1.083863 2.157562 3.408456 3.872985 39 H 3.873190 3.408565 2.157004 1.083982 2.147641 40 H 3.395668 3.872700 3.390763 2.142453 1.083569 41 H 8.239315 9.026713 8.651415 7.392920 6.419534 42 H 11.896451 12.887428 12.720164 11.530087 10.419696 43 H 11.021413 12.176244 12.282927 11.252934 9.998264 44 H 6.996890 8.149266 8.469693 7.717797 6.493613 45 H 5.341646 6.429160 6.724816 6.024474 4.851686 46 H 6.461704 7.448845 7.319215 6.159522 4.928044 47 H 6.816990 7.974544 8.117408 7.144891 5.828531 48 H 7.844155 8.946300 8.938159 7.824759 6.542671 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405789 1.385306 0.000000 29 C 2.825197 2.428896 1.384950 0.000000 30 C 2.443013 2.785970 2.380741 1.390394 0.000000 31 C 1.394881 2.378966 2.720507 2.394061 1.384310 32 H 5.560168 5.493274 6.270935 7.038403 7.091767 33 H 3.049584 3.542989 3.917797 3.899563 3.446046 34 H 3.196784 3.609133 4.993474 5.876978 5.634950 35 H 2.758418 4.040117 4.998650 5.055695 4.099471 36 H 7.296773 8.316155 9.604974 10.031178 9.209372 37 H 8.304591 9.118425 10.487237 11.128996 10.480068 38 H 10.013910 10.597553 11.981735 12.807430 12.337650 39 H 8.132222 8.175013 9.462358 10.593328 10.567571 40 H 5.898495 6.137917 7.480978 8.486546 8.320573 41 H 2.146029 1.081634 2.145997 3.402899 3.867497 42 H 3.908176 3.404861 2.147680 1.083161 2.162232 43 H 3.410117 3.868864 3.377281 2.162214 1.083387 44 H 2.752553 3.992760 4.928294 4.987538 4.058885 45 H 3.461354 4.469161 5.690073 6.121623 5.430939 46 H 3.332362 3.678378 4.770638 5.476105 5.248289 47 H 4.010200 4.743008 5.666756 5.989988 5.425577 48 H 2.668772 3.205893 3.956696 4.270958 3.875649 31 32 33 34 35 31 C 0.000000 32 H 6.400346 0.000000 33 H 2.984013 4.162697 0.000000 34 H 4.434795 5.024674 4.939289 0.000000 35 H 2.823831 7.125646 4.718233 3.491049 0.000000 36 H 7.845893 8.834813 8.537968 5.235736 5.212363 37 H 9.101406 8.414112 9.218434 5.622350 6.806254 38 H 10.990941 9.136478 10.836872 6.999258 8.928255 39 H 9.422757 7.413748 9.462957 4.996127 8.072245 40 H 7.124909 6.524634 7.563112 2.752628 5.623887 41 H 3.367019 5.155049 4.125812 3.169519 4.522611 42 H 3.386796 7.796906 4.661567 6.930387 6.062985 43 H 2.135598 7.884352 3.962092 6.556523 4.572168 44 H 2.821546 5.160969 2.696429 3.633630 2.562776 45 H 4.113805 4.605204 3.796810 2.539786 3.070245 46 H 4.258937 7.389605 6.179882 2.648021 3.061403 47 H 4.432734 8.586342 6.758277 3.889227 2.512537 48 H 3.076796 7.833459 5.640725 3.743042 2.474010 36 37 38 39 40 36 H 0.000000 37 H 2.336631 0.000000 38 H 4.726911 2.457400 0.000000 39 H 6.291822 4.957321 4.303438 0.000000 40 H 4.747447 4.298079 4.956545 2.472128 0.000000 41 H 8.219332 8.790138 10.065140 7.333125 5.455654 42 H 11.095105 12.212066 13.878796 11.571776 9.507979 43 H 9.719355 11.123933 13.085619 11.529400 9.238791 44 H 5.985830 7.000195 8.945439 8.242535 6.076086 45 H 4.836231 5.447231 7.241142 6.599090 4.561418 46 H 5.816800 6.899209 8.475800 6.380755 4.040666 47 H 5.393067 7.007443 8.908390 7.555879 5.157687 48 H 6.714326 8.125862 9.936808 8.085798 5.700236 41 42 43 44 45 41 H 0.000000 42 H 4.287881 0.000000 43 H 4.950476 2.518513 0.000000 44 H 4.475567 5.984485 4.538688 0.000000 45 H 4.538524 7.176788 6.087476 1.771970 0.000000 46 H 3.517987 6.435984 6.082727 4.762080 4.411239 47 H 4.911871 6.909449 6.006012 4.907008 4.852949 48 H 3.563903 5.172195 4.573842 4.424164 4.756212 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319177 0.0729724 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4755890800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4331330402 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000056 0.000035 -0.000039 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3651 732. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3671 3670. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000327 0.000001029 0.000000166 2 9 0.000001041 0.000002235 0.000001931 3 9 -0.000001520 -0.000000537 -0.000000315 4 8 -0.000000452 -0.000002150 -0.000000872 5 7 0.000001699 -0.000001822 0.000002857 6 7 0.000001252 -0.000001859 0.000000864 7 7 0.000003725 0.000001351 -0.000001279 8 7 0.000000896 0.000000890 -0.000000573 9 7 0.000002042 -0.000004061 0.000000204 10 6 0.000000491 -0.000002173 -0.000002523 11 6 0.000003739 -0.000000200 -0.000000885 12 6 -0.000002360 0.000001342 0.000001416 13 6 0.000001423 -0.000000666 0.000001263 14 6 -0.000000887 0.000002094 -0.000000519 15 6 -0.000003443 0.000000666 0.000000225 16 6 0.000000197 0.000001397 0.000001070 17 6 0.000000411 0.000002053 0.000002146 18 6 -0.000002372 0.000000382 -0.000000475 19 6 -0.000002203 -0.000000654 -0.000004880 20 6 -0.000000365 0.000000010 -0.000001652 21 6 -0.000000432 0.000000358 0.000003211 22 6 -0.000001117 -0.000000270 0.000001239 23 6 -0.000000186 -0.000002431 -0.000001797 24 6 -0.000000025 -0.000002965 -0.000002515 25 6 0.000001567 -0.000002097 -0.000001060 26 6 -0.000000195 0.000000679 0.000001544 27 6 -0.000001936 -0.000000046 0.000002376 28 6 0.000000396 0.000000027 -0.000003540 29 6 -0.000001678 0.000001675 0.000000632 30 6 -0.000000893 0.000001417 0.000001364 31 6 -0.000000175 0.000000017 -0.000001235 32 1 0.000002134 -0.000002255 -0.000000932 33 1 0.000001750 0.000000001 0.000000553 34 1 0.000000179 0.000000477 -0.000001148 35 1 0.000000084 0.000000855 0.000001824 36 1 0.000000732 0.000001534 0.000001281 37 1 0.000001226 -0.000000117 -0.000000052 38 1 0.000000614 -0.000001516 -0.000000873 39 1 -0.000000779 -0.000001666 -0.000001661 40 1 -0.000000741 -0.000000909 -0.000000810 41 1 -0.000000959 -0.000000807 -0.000000193 42 1 -0.000000976 0.000000843 0.000000058 43 1 0.000000148 0.000001919 0.000001118 44 1 0.000001977 0.000000021 0.000001568 45 1 0.000001512 0.000001083 -0.000001075 46 1 -0.000001861 0.000001321 0.000000682 47 1 -0.000001556 0.000002020 0.000000330 48 1 -0.000001799 0.000001503 0.000000941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004880 RMS 0.000001548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003172 RMS 0.000000688 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 DE= 2.21D-10 DEPred=-7.75D-11 R=-2.86D+00 Trust test=-2.86D+00 RLast= 2.97D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00007 0.00082 0.00230 0.00377 0.00499 Eigenvalues --- 0.00593 0.00787 0.00857 0.00911 0.01162 Eigenvalues --- 0.01226 0.01455 0.01748 0.01812 0.01897 Eigenvalues --- 0.01922 0.01984 0.02032 0.02105 0.02147 Eigenvalues --- 0.02175 0.02199 0.02222 0.02225 0.02320 Eigenvalues --- 0.02332 0.02387 0.02444 0.02574 0.02588 Eigenvalues --- 0.02873 0.03295 0.03521 0.03659 0.04231 Eigenvalues --- 0.04552 0.04865 0.05277 0.05356 0.05439 Eigenvalues --- 0.05514 0.05912 0.06020 0.06489 0.06939 Eigenvalues --- 0.07500 0.07982 0.08296 0.08808 0.11626 Eigenvalues --- 0.11910 0.12240 0.14001 0.14147 0.14448 Eigenvalues --- 0.14778 0.15126 0.15304 0.15473 0.15738 Eigenvalues --- 0.15819 0.15945 0.15981 0.16203 0.17109 Eigenvalues --- 0.17564 0.18288 0.18747 0.19972 0.20445 Eigenvalues --- 0.20910 0.21279 0.21630 0.21698 0.21856 Eigenvalues --- 0.22562 0.22680 0.22972 0.23481 0.23614 Eigenvalues --- 0.24632 0.25075 0.25886 0.26433 0.26810 Eigenvalues --- 0.27727 0.28454 0.29362 0.29703 0.30329 Eigenvalues --- 0.30940 0.32049 0.33309 0.33788 0.33975 Eigenvalues --- 0.34298 0.34494 0.34663 0.34981 0.35002 Eigenvalues --- 0.35175 0.35390 0.35493 0.35520 0.35609 Eigenvalues --- 0.35648 0.35689 0.35840 0.36302 0.36467 Eigenvalues --- 0.37642 0.38004 0.39170 0.39485 0.40722 Eigenvalues --- 0.41080 0.41683 0.42412 0.43371 0.44028 Eigenvalues --- 0.44339 0.45655 0.45964 0.46697 0.47081 Eigenvalues --- 0.47521 0.48831 0.49126 0.49669 0.50426 Eigenvalues --- 0.51152 0.52259 0.53084 0.54331 0.59029 Eigenvalues --- 0.61129 0.65273 1.24104 Eigenvalue 1 is 7.01D-05 Eigenvector: D76 D36 D74 D75 D55 1 -0.27993 0.22476 -0.20048 -0.18546 0.18492 D30 D37 D54 D38 D13 1 0.18464 0.18456 0.17437 0.17436 0.15892 En-DIIS/RFO-DIIS IScMMF= 0 using points: 167 166 165 164 163 RFO step: Lambda=-2.25918605D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.08468 -0.12087 -0.03626 0.93195 0.14050 Iteration 1 RMS(Cart)= 0.00007990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 -0.00001 0.00000 3.27541 R2 3.24658 0.00000 0.00000 0.00000 0.00001 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54014 0.00000 0.00001 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00001 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06051 0.00000 0.00000 0.00000 -0.00001 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64607 0.00000 0.00001 0.00000 0.00001 2.64608 R34 2.64534 0.00000 0.00000 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-0.00873 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000432 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-3.650153D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992887 7.927661 6.677173 2 9 0 -2.007186 10.812277 2.835660 3 9 0 2.411867 9.469688 -0.000252 4 8 0 1.072986 8.393471 4.471036 5 7 0 1.117277 11.169578 5.084515 6 7 0 2.151575 10.906430 5.915083 7 7 0 2.699964 12.550472 4.462595 8 7 0 -0.511357 7.358189 6.486196 9 7 0 3.789768 4.281972 11.978684 10 6 0 3.071498 11.759049 5.503597 11 6 0 1.464402 12.145036 4.227292 12 6 0 -0.104917 10.396124 5.145248 13 6 0 -0.064508 9.169023 4.193342 14 6 0 -1.365186 8.319388 4.372096 15 6 0 -1.373685 7.104171 3.433489 16 6 0 -1.499349 7.859270 5.800300 17 6 0 -2.209240 7.235684 8.040499 18 6 0 -0.890919 7.007136 7.765305 19 6 0 2.997856 4.744330 11.268497 20 6 0 0.109716 6.429041 8.681393 21 6 0 -0.108370 6.398537 10.064213 22 6 0 0.832842 5.843700 10.916369 23 6 0 2.017530 5.316252 10.389656 24 6 0 2.251306 5.348996 9.010576 25 6 0 1.300635 5.902659 8.167358 26 6 0 0.062359 9.652423 2.751272 27 6 0 1.187885 9.325580 1.997021 28 6 0 1.313113 9.799843 0.701460 29 6 0 0.352732 10.600397 0.105750 30 6 0 -0.775808 10.932635 0.846841 31 6 0 -0.899420 10.457756 2.141260 32 1 0 4.042475 11.816340 5.974898 33 1 0 0.795155 12.524378 3.468585 34 1 0 0.904884 7.946731 5.320354 35 1 0 -2.219816 8.956941 4.135774 36 1 0 -2.757748 7.022071 8.945722 37 1 0 -1.011548 6.825676 10.485810 38 1 0 0.658258 5.825549 11.985924 39 1 0 3.170036 4.940507 8.605500 40 1 0 1.475466 5.924335 7.098207 41 1 0 1.961248 8.705614 2.430015 42 1 0 0.485206 10.953968 -0.909472 43 1 0 -1.559178 11.555882 0.432570 44 1 0 -0.946195 11.045195 4.900580 45 1 0 -0.210403 10.061405 6.177540 46 1 0 -0.494462 6.482326 3.614620 47 1 0 -2.270250 6.502749 3.599897 48 1 0 -1.364974 7.426571 2.389913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904063 0.000000 3 F 8.727955 5.419683 0.000000 4 O 4.649230 4.244118 4.789912 0.000000 5 N 5.471748 3.866172 5.515473 2.843429 0.000000 6 N 5.993273 5.175616 6.092878 3.092505 1.352354 7 N 7.660502 5.274989 5.430583 4.464055 2.190560 8 N 2.553187 5.243534 7.421433 2.764565 4.375368 9 N 9.348875 12.642960 13.126534 8.980540 10.104993 10 C 7.268670 5.814404 5.997386 4.048128 2.083767 11 C 6.607237 3.970493 5.091886 3.779796 1.344189 12 C 4.096397 3.020929 5.802469 2.419222 1.447646 13 C 4.035566 2.884022 4.879453 1.404453 2.488580 14 C 2.848902 2.997881 5.891243 2.441303 3.846264 15 C 3.717720 3.809038 5.631753 2.953811 5.045623 16 C 1.733274 4.215120 7.178959 2.944354 4.279862 17 C 1.718021 6.318481 9.539344 4.985433 5.939620 18 C 2.539620 6.326654 8.790701 4.078119 5.342790 19 C 8.191633 11.531833 12.233441 7.951530 9.113837 20 C 3.986089 7.607011 9.482425 4.744889 6.035346 21 C 4.704328 8.679781 10.820214 6.054668 7.004459 22 C 6.078641 9.902039 11.610931 6.935511 7.902936 23 C 6.760641 10.171898 11.196282 6.737322 7.950875 24 C 6.292523 9.279643 9.909637 5.591484 7.111902 25 C 4.975501 7.966996 8.981558 4.463044 6.105569 26 C 5.265171 2.373900 3.622770 2.358796 2.976346 27 C 6.429374 3.622439 2.346912 2.646277 3.596934 28 C 7.599726 4.074827 1.344866 4.030539 4.596269 29 C 7.843486 3.614763 2.351548 4.944189 5.069181 30 C 6.923733 2.342259 3.608192 4.795850 4.647342 31 C 5.599865 1.354630 4.065338 3.685040 3.638201 32 H 8.069159 6.889221 6.623297 4.774463 3.125359 33 H 6.765656 3.344398 4.896705 4.259870 2.133184 34 H 4.127219 4.781758 5.735785 0.974256 3.238437 35 H 2.848818 2.275473 6.230739 3.357446 4.114859 36 H 2.453915 7.229237 10.618201 6.047981 6.864878 37 H 4.432357 8.683840 11.343194 6.555972 7.250887 38 H 6.777357 10.756365 12.650032 7.952343 8.740640 39 H 7.114995 9.724832 9.754346 5.780517 7.443956 40 H 4.914952 7.361395 7.989648 3.627761 5.629905 41 H 6.571683 4.511213 2.587096 2.247712 3.718840 42 H 8.877660 4.500901 2.596496 5.987612 6.031077 43 H 7.363054 2.555093 4.506522 5.765270 5.380821 44 H 4.130889 2.333206 6.146296 3.360542 2.075384 45 H 3.541851 3.867868 6.737324 2.709473 2.045846 46 H 4.208367 4.652267 5.517098 2.615878 5.169973 47 H 3.467305 4.384665 6.609540 3.938393 5.954723 48 H 4.613220 3.474785 4.914442 3.348077 5.237610 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472962 6.431746 0.000000 9 N 9.128766 11.227082 7.624317 0.000000 10 C 1.320052 1.359439 5.759333 9.917123 0.000000 11 C 2.203403 1.321499 5.649794 11.283579 2.088228 12 C 2.438198 3.602026 3.345502 9.962292 3.474995 13 C 3.300606 4.375958 2.955668 9.967460 4.273118 14 C 4.630464 5.868195 2.474338 10.036656 5.726755 15 C 5.748299 6.878654 3.182319 10.375279 6.761130 16 C 4.756848 6.436697 1.302945 8.885058 6.015725 17 C 6.083459 8.071472 2.305140 7.760271 7.401547 18 C 5.280585 7.384505 1.379647 6.862063 6.587620 19 C 8.206504 10.360739 6.482070 1.159856 9.079965 20 C 5.645234 7.872710 2.463318 5.387468 6.876010 21 C 6.530217 8.781298 3.726330 4.831203 7.723074 22 C 7.237621 9.493058 4.871034 3.508692 8.324724 23 C 7.161695 9.377085 5.079545 2.595297 8.154389 24 C 6.362162 8.529167 4.247547 3.509283 7.352577 25 C 5.552888 7.738011 2.868481 4.832040 6.672996 26 C 3.993376 4.276012 4.420670 11.308424 4.589998 27 C 4.333474 4.331901 5.187557 11.482220 4.665387 28 C 5.395314 4.861630 6.538618 12.796737 5.476396 29 C 6.089157 5.319247 7.208929 13.881724 6.153934 30 C 5.852976 5.269921 6.681985 13.747498 6.096728 31 C 4.873563 4.766930 5.351297 12.526121 5.363475 32 H 2.099290 2.151359 6.393272 9.637220 1.080835 33 H 3.231560 2.148729 6.123925 12.219932 3.147815 34 H 3.266153 5.015226 1.926476 8.129352 4.388799 35 H 5.106418 6.101190 3.316523 10.930767 6.141722 36 H 6.955176 8.969296 3.347912 7.718611 8.262402 37 H 6.895610 9.100974 4.065793 5.634868 8.113684 38 H 8.056082 10.295322 5.827863 3.491280 9.113216 39 H 6.623281 8.677339 4.887667 3.492292 7.491597 40 H 5.165092 7.235437 2.525462 5.645565 6.255716 41 H 4.126198 4.411350 4.937806 10.681253 4.472473 42 H 7.025212 6.026034 8.283639 14.884227 6.961646 43 H 6.652024 5.947319 7.440762 14.657207 6.870207 44 H 3.262614 3.968900 4.036989 10.875205 4.124933 45 H 2.522278 4.196038 2.737375 9.113533 3.755937 46 H 5.645028 6.909835 3.002227 9.651619 6.642899 47 H 6.656202 7.875420 3.486575 10.576376 7.732207 48 H 6.074731 6.861057 4.184839 11.331566 6.938852 11 12 13 14 15 11 C 0.000000 12 C 2.522717 0.000000 13 C 3.345949 1.553556 0.000000 14 C 4.760580 2.549289 1.563839 0.000000 15 C 5.839108 3.921332 2.560260 1.535516 0.000000 16 C 5.442974 2.968023 2.521216 1.506477 2.487521 17 C 7.220660 4.774833 4.810228 3.917145 4.684015 18 C 6.668064 4.355196 4.256246 3.668897 4.359715 19 C 10.329593 8.891802 8.888970 8.909406 9.277207 20 C 7.372027 5.318659 5.261221 4.931408 5.495159 21 C 8.340594 6.338528 6.491891 6.137545 6.787153 22 C 9.211376 7.410114 7.553946 7.334021 7.902597 23 C 9.214824 7.603532 7.587690 7.528123 7.942623 24 C 8.347765 6.779826 6.569729 6.589214 6.879324 25 C 7.383644 5.594636 5.322175 5.229837 5.568226 26 C 3.218304 2.512408 1.526217 2.538097 3.003537 27 C 3.605538 3.567735 2.533146 3.629267 3.682355 28 C 4.237252 4.702511 3.806443 4.778974 4.685030 29 C 4.539695 5.064357 4.351015 5.133805 5.126203 30 C 4.232719 4.383405 3.849071 4.427623 4.658899 31 C 3.575766 3.107890 2.562997 3.125090 3.625095 32 H 3.131872 4.461636 5.200918 6.636298 7.615648 33 H 1.080477 2.854960 3.538743 4.813039 5.838129 34 H 4.374197 2.655161 1.924545 2.488229 3.076044 35 H 4.872965 2.750106 2.166482 1.092115 2.154507 36 H 8.144624 5.732831 5.869247 4.953819 5.683933 37 H 8.578750 6.487809 6.781099 6.303470 7.067102 38 H 10.039031 8.262411 8.510320 8.263410 8.883007 39 H 8.601344 7.243094 6.914460 7.064474 7.216408 40 H 6.851232 5.129186 4.619281 4.608390 4.789554 41 H 3.912375 3.807801 2.725391 3.871177 3.833192 42 H 5.363191 6.108934 5.433869 6.185461 6.094073 43 H 4.887644 5.066483 4.698355 5.102194 5.371932 44 H 2.733852 1.090369 2.190338 2.808002 4.226911 45 H 3.309072 1.090316 2.180521 2.761842 4.198604 46 H 6.023188 4.220471 2.781747 2.169499 1.092031 47 H 6.795340 4.715415 3.510910 2.171545 1.092350 48 H 5.800452 4.242389 2.824837 2.173976 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431316 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734914 6.613672 5.702211 0.000000 20 C 3.596574 2.537513 1.474680 4.227613 0.000000 21 C 4.716940 3.034779 2.503548 3.719588 1.400245 22 C 5.972923 4.411633 3.775465 2.453547 2.420879 23 C 6.316453 5.202725 4.266777 1.435442 2.792171 24 C 5.538480 4.939342 3.764798 2.453806 2.421005 25 C 4.155864 3.756630 2.486850 3.720127 1.399856 26 C 3.866639 6.243134 5.748636 10.259125 6.749723 27 C 4.882235 7.240978 6.555129 10.498767 7.364320 28 C 6.137909 8.534833 7.909163 11.834645 8.745844 29 C 6.585733 8.991398 8.551431 12.880105 9.539440 30 C 5.874167 8.214067 7.955371 12.694352 9.080017 31 C 4.527761 6.848241 6.598237 11.451570 7.747402 32 H 6.811806 8.020789 7.118453 8.895322 7.198243 33 H 5.697795 7.609144 7.193372 11.234753 8.049616 34 H 2.453230 4.195539 3.175773 7.072221 3.772566 35 H 2.120047 4.267285 4.329111 9.790093 5.699092 36 H 3.489721 1.079778 2.208768 6.611381 2.940052 37 H 4.822890 2.753564 2.729217 4.584749 2.161128 38 H 6.859537 5.077145 4.648626 2.675342 3.403679 39 H 6.179926 5.875684 4.633383 2.675759 3.403975 40 H 3.778632 4.023009 2.686495 4.593627 2.150925 41 H 4.904167 7.143612 6.283709 9.740897 6.905843 42 H 7.650925 10.059208 9.629276 13.898775 10.611345 43 H 6.517748 8.773100 8.654863 13.586063 9.854582 44 H 3.356425 5.095758 4.951325 9.788095 6.059568 45 H 2.579358 3.930734 3.508940 8.030072 4.423327 46 H 2.771817 4.805873 4.202474 8.590620 5.102946 47 H 2.697445 4.501096 4.416739 9.468495 5.611708 48 H 3.440352 5.716498 5.412532 10.249778 6.538539 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407635 1.399684 0.000000 24 C 2.789222 2.426689 1.399137 0.000000 25 C 2.414384 2.789152 2.407576 1.386122 0.000000 26 C 8.006000 9.042612 8.998333 7.905053 6.702839 27 C 8.679139 9.581457 9.338060 8.132284 7.057065 28 C 10.062338 10.964765 10.698595 9.472679 8.421866 29 C 10.818467 11.820582 11.681287 10.510838 9.378528 30 C 10.293856 11.396508 11.419800 10.343452 9.121526 31 C 8.937350 10.064432 10.147892 9.122171 7.867847 32 H 7.956420 8.390013 8.114287 7.365472 6.877223 33 H 9.046801 10.005117 10.067399 9.182601 8.135179 34 H 5.091934 5.978571 5.818525 4.709440 3.527079 35 H 6.793381 8.061480 8.385748 7.534713 6.162458 36 H 2.942621 4.261964 5.272385 5.281477 4.281285 37 H 1.084399 2.133408 3.385694 3.873385 3.401965 38 H 2.146860 1.083862 2.157562 3.408460 3.872988 39 H 3.873195 3.408570 2.157004 1.083981 2.147642 40 H 3.395674 3.872703 3.390758 2.142452 1.083568 41 H 8.239351 9.026741 8.651406 7.392888 6.419507 42 H 11.896473 12.887444 12.720148 11.530056 10.419669 43 H 11.021416 12.176240 12.282891 11.252885 9.998220 44 H 6.996892 8.149247 8.469617 7.717692 6.493517 45 H 5.341652 6.429144 6.724737 6.024359 4.851575 46 H 6.461683 7.448833 7.319218 6.159547 4.928064 47 H 6.817035 7.974602 8.117491 7.145002 5.828638 48 H 7.844157 8.946303 8.938159 7.824767 6.542679 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405794 1.385310 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380744 1.390396 0.000000 31 C 1.394882 2.378964 2.720509 2.394061 1.384308 32 H 5.560182 5.493275 6.270950 7.038438 7.091809 33 H 3.049533 3.542887 3.917697 3.899500 3.446028 34 H 3.196782 3.609135 4.993481 5.876981 5.634950 35 H 2.758417 4.040122 4.998658 5.055694 4.099464 36 H 7.296778 8.316166 9.604987 10.031182 9.209369 37 H 8.304628 9.118473 10.487288 11.129035 10.480095 38 H 10.013933 10.597590 11.981777 12.807461 12.337668 39 H 8.132146 8.174949 9.462302 10.593267 10.567500 40 H 5.898419 6.137855 7.480928 8.486491 8.320509 41 H 2.146027 1.081634 2.146001 3.402901 3.867498 42 H 3.908179 3.404865 2.147682 1.083161 2.162232 43 H 3.410120 3.868864 3.377281 2.162213 1.083387 44 H 2.752548 3.992747 4.928284 4.987530 4.058879 45 H 3.461355 4.469159 5.690075 6.121622 5.430937 46 H 3.332407 3.678452 4.770717 5.476168 5.248333 47 H 4.010197 4.743025 5.666767 5.989977 5.425547 48 H 2.668760 3.205883 3.956695 4.270958 3.875651 31 32 33 34 35 31 C 0.000000 32 H 6.400380 0.000000 33 H 2.984008 4.162693 0.000000 34 H 4.434794 5.024617 4.939225 0.000000 35 H 2.823823 7.125646 4.718241 3.491061 0.000000 36 H 7.845892 8.834809 8.538005 5.235758 5.212360 37 H 9.101433 8.414167 9.218504 5.622403 6.806258 38 H 10.990956 9.136462 10.836887 6.999290 8.928258 39 H 9.422681 7.413387 9.462720 4.996047 8.072218 40 H 7.124838 6.524345 7.562906 2.752528 5.623861 41 H 3.367017 5.155028 4.125695 3.169521 4.522618 42 H 3.386795 7.796948 4.661506 6.930392 6.062984 43 H 2.135599 7.884400 3.962102 6.556524 4.572161 44 H 2.821546 5.160974 2.696459 3.633618 2.562780 45 H 4.113806 4.605196 3.796817 2.539779 3.070242 46 H 4.258970 7.389615 6.179873 2.648052 3.061400 47 H 4.432706 8.586348 6.758252 3.889284 2.512522 48 H 3.076792 7.833435 5.640685 3.743035 2.474030 36 37 38 39 40 36 H 0.000000 37 H 2.336590 0.000000 38 H 4.726900 2.457407 0.000000 39 H 6.291842 4.957325 4.303440 0.000000 40 H 4.747466 4.298082 4.956548 2.472128 0.000000 41 H 8.219348 8.790194 10.065185 7.333063 5.455594 42 H 11.095108 12.212105 13.878828 11.571721 9.507931 43 H 9.719350 11.123955 13.085631 11.529329 9.238728 44 H 5.985852 7.000243 8.945450 8.242391 6.075953 45 H 4.836254 5.447289 7.241158 6.598936 4.561264 46 H 5.816738 6.899168 8.475780 6.380802 4.040711 47 H 5.393069 7.007453 8.908434 7.556015 5.157821 48 H 6.714319 8.125856 9.936809 8.085812 5.700249 41 42 43 44 45 41 H 0.000000 42 H 4.287887 0.000000 43 H 4.950477 2.518508 0.000000 44 H 4.475551 5.984475 4.538685 0.000000 45 H 4.538521 7.176788 6.087473 1.771965 0.000000 46 H 3.518069 6.436050 6.082765 4.762093 4.411241 47 H 4.911906 6.909436 6.005975 4.907007 4.852962 48 H 3.563890 5.172199 4.573851 4.424169 4.756207 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319173 0.0729735 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4785373909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4360812398 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000044 -0.000026 0.000031 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 917. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3636 3584. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000168 0.000001780 0.000002394 2 9 -0.000000132 0.000002048 0.000001337 3 9 -0.000001937 -0.000000219 -0.000000616 4 8 -0.000001022 -0.000000067 -0.000000464 5 7 0.000001542 -0.000000794 0.000000589 6 7 0.000001983 -0.000001306 -0.000000025 7 7 0.000001381 -0.000001068 -0.000000571 8 7 -0.000000827 0.000000547 -0.000000590 9 7 -0.000001416 -0.000002133 -0.000003225 10 6 0.000001839 -0.000002359 0.000000260 11 6 0.000001476 -0.000000309 -0.000000597 12 6 0.000003907 0.000000251 0.000000525 13 6 0.000000065 0.000000126 0.000001171 14 6 -0.000000490 0.000000870 0.000000300 15 6 -0.000001423 0.000001071 0.000000392 16 6 0.000001538 0.000000803 0.000001352 17 6 0.000000104 0.000001202 0.000000375 18 6 -0.000000433 0.000000737 0.000000417 19 6 0.000001966 -0.000004542 0.000000208 20 6 -0.000000788 -0.000000354 -0.000000237 21 6 0.000000853 -0.000000933 0.000000140 22 6 -0.000001080 -0.000000648 -0.000001353 23 6 0.000000261 -0.000001235 -0.000000602 24 6 -0.000000959 -0.000000924 -0.000002448 25 6 0.000000104 -0.000001201 -0.000000887 26 6 -0.000000504 0.000001133 -0.000000159 27 6 -0.000001033 -0.000000181 -0.000000018 28 6 -0.000001121 -0.000000452 -0.000000476 29 6 -0.000001060 0.000001257 0.000000761 30 6 0.000000203 0.000001204 0.000000291 31 6 0.000000593 0.000000719 0.000000859 32 1 0.000002120 -0.000002629 -0.000001235 33 1 0.000001662 0.000000315 -0.000000076 34 1 -0.000000199 -0.000000272 -0.000000376 35 1 -0.000000681 0.000001823 0.000000995 36 1 0.000000226 0.000001400 0.000000987 37 1 0.000000916 0.000000319 0.000000672 38 1 0.000000854 -0.000000729 -0.000000232 39 1 -0.000000865 -0.000002425 -0.000001711 40 1 -0.000000931 -0.000001008 -0.000000973 41 1 -0.000001037 -0.000000594 -0.000000584 42 1 -0.000000818 0.000000662 0.000000388 43 1 -0.000000129 0.000001823 0.000001324 44 1 0.000000576 0.000001466 0.000000546 45 1 0.000001109 0.000000170 0.000000065 46 1 -0.000002209 0.000001168 0.000000064 47 1 -0.000002110 0.000001913 0.000000871 48 1 -0.000001907 0.000001574 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004542 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002057 RMS 0.000000336 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 DE= -2.25D-10 DEPred=-3.65D-10 R= 6.17D-01 Trust test= 6.17D-01 RLast= 2.99D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00020 0.00186 0.00243 0.00335 0.00627 Eigenvalues --- 0.00768 0.00857 0.00939 0.01010 0.01360 Eigenvalues --- 0.01466 0.01713 0.01784 0.01849 0.01898 Eigenvalues --- 0.02033 0.02076 0.02104 0.02132 0.02160 Eigenvalues --- 0.02182 0.02218 0.02240 0.02287 0.02345 Eigenvalues --- 0.02402 0.02438 0.02519 0.02641 0.02803 Eigenvalues --- 0.02838 0.03353 0.03563 0.04098 0.04581 Eigenvalues --- 0.04696 0.04999 0.05327 0.05421 0.05479 Eigenvalues --- 0.05505 0.05927 0.06277 0.06775 0.07301 Eigenvalues --- 0.07761 0.08091 0.08767 0.08908 0.11532 Eigenvalues --- 0.11633 0.13648 0.13922 0.14179 0.14506 Eigenvalues --- 0.14895 0.15226 0.15329 0.15524 0.15816 Eigenvalues --- 0.15845 0.15965 0.16003 0.16525 0.17148 Eigenvalues --- 0.17663 0.18457 0.19431 0.20213 0.20707 Eigenvalues --- 0.20893 0.21403 0.21637 0.21922 0.22211 Eigenvalues --- 0.22498 0.22822 0.23335 0.23625 0.23819 Eigenvalues --- 0.24625 0.25025 0.25830 0.26214 0.27344 Eigenvalues --- 0.28336 0.28916 0.29211 0.30029 0.30346 Eigenvalues --- 0.31438 0.32615 0.33170 0.33883 0.34388 Eigenvalues --- 0.34455 0.34604 0.34770 0.35124 0.35270 Eigenvalues --- 0.35308 0.35486 0.35506 0.35567 0.35672 Eigenvalues --- 0.35775 0.35922 0.36132 0.36388 0.36587 Eigenvalues --- 0.37789 0.38373 0.39295 0.40629 0.41721 Eigenvalues --- 0.41839 0.42664 0.43164 0.43901 0.44064 Eigenvalues --- 0.44652 0.45477 0.45947 0.46980 0.47340 Eigenvalues --- 0.48553 0.48744 0.49123 0.49765 0.50536 Eigenvalues --- 0.51332 0.52341 0.53389 0.54249 0.60247 Eigenvalues --- 0.61912 0.66728 1.28098 En-DIIS/RFO-DIIS IScMMF= 0 using points: 168 167 166 165 164 RFO step: Lambda=-5.18240653D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.00808 0.09811 0.25259 -0.01732 0.67470 Iteration 1 RMS(Cart)= 0.00009271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27541 0.00000 0.00001 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00001 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00001 2.55989 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 -0.00001 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 -0.00001 -0.00001 2.60714 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00001 0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00001 0.00001 2.84684 R25 2.06380 0.00000 0.00000 0.00000 0.00001 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00001 0.00001 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 0.00000 0.00001 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64399 0.00000 0.00000 0.00000 0.00001 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 -0.00001 -0.00001 1.56331 A2 1.86067 0.00000 0.00000 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0.00000 -0.00002 -0.00002 -0.02219 D106 3.10870 0.00000 0.00000 -0.00002 -0.00002 3.10868 D107 -3.13279 0.00000 -0.00001 -0.00002 -0.00003 -3.13282 D108 -0.00193 0.00000 0.00000 -0.00002 -0.00003 -0.00196 D109 3.13918 0.00000 0.00000 0.00002 0.00001 3.13920 D110 -0.00043 0.00000 0.00000 0.00002 0.00002 -0.00041 D111 0.00240 0.00000 0.00000 0.00002 0.00002 0.00241 D112 -3.13721 0.00000 0.00000 0.00002 0.00002 -3.13719 D113 -3.14043 0.00000 0.00000 -0.00002 -0.00002 -3.14045 D114 0.00061 0.00000 0.00000 -0.00001 -0.00001 0.00060 D115 -0.00083 0.00000 -0.00001 -0.00002 -0.00003 -0.00085 D116 3.14021 0.00000 0.00000 -0.00002 -0.00002 3.14019 D117 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00001 0.00002 3.14117 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00001 0.00001 0.00013 D121 3.13177 0.00000 0.00000 0.00002 0.00002 3.13179 D122 0.00072 0.00000 0.00000 0.00002 0.00002 0.00074 D123 -0.00873 0.00000 0.00000 0.00001 0.00001 -0.00872 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000514 0.000006 NO RMS Displacement 0.000093 0.000004 NO Predicted change in Energy=-8.837345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992943 7.927618 6.677165 2 9 0 -2.007212 10.812265 2.835630 3 9 0 2.411859 9.469645 -0.000238 4 8 0 1.072931 8.393431 4.471020 5 7 0 1.117294 11.169498 5.084560 6 7 0 2.151558 10.906263 5.915140 7 7 0 2.700059 12.550351 4.462748 8 7 0 -0.511399 7.358187 6.486176 9 7 0 3.789889 4.282185 11.978642 10 6 0 3.071532 11.758860 5.503719 11 6 0 1.464480 12.144989 4.227397 12 6 0 -0.104940 10.396110 5.145232 13 6 0 -0.064551 9.169005 4.193334 14 6 0 -1.365248 8.319393 4.372083 15 6 0 -1.373756 7.104185 3.433463 16 6 0 -1.499404 7.859257 5.800288 17 6 0 -2.209272 7.235635 8.040477 18 6 0 -0.890945 7.007123 7.765280 19 6 0 2.997949 4.744504 11.268463 20 6 0 0.109712 6.429058 8.681363 21 6 0 -0.108381 6.398525 10.064182 22 6 0 0.832861 5.843738 10.916334 23 6 0 2.017589 5.316375 10.389620 24 6 0 2.251370 5.349146 9.010538 25 6 0 1.300665 5.902751 8.167324 26 6 0 0.062336 9.652411 2.751269 27 6 0 1.187867 9.325554 1.997028 28 6 0 1.313113 9.799824 0.701474 29 6 0 0.352764 10.600417 0.105767 30 6 0 -0.775779 10.932663 0.846844 31 6 0 -0.899425 10.457757 2.141250 32 1 0 4.042507 11.816068 5.975032 33 1 0 0.795280 12.524394 3.468676 34 1 0 0.904833 7.946719 5.320354 35 1 0 -2.219878 8.956954 4.135771 36 1 0 -2.757767 7.021995 8.945702 37 1 0 -1.011591 6.825597 10.485779 38 1 0 0.658274 5.825563 11.985890 39 1 0 3.170128 4.940717 8.605463 40 1 0 1.475501 5.924455 7.098175 41 1 0 1.961214 8.705573 2.430031 42 1 0 0.485263 10.954005 -0.909445 43 1 0 -1.559136 11.555927 0.432573 44 1 0 -0.946174 11.045225 4.900514 45 1 0 -0.210501 10.061397 6.177518 46 1 0 -0.494542 6.482332 3.614611 47 1 0 -2.270330 6.502776 3.599857 48 1 0 -1.365019 7.426586 2.389886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904104 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649235 4.244117 4.789897 0.000000 5 N 5.471766 3.866243 5.515485 2.843404 0.000000 6 N 5.993237 5.175672 6.092891 3.092450 1.352353 7 N 7.660520 5.275116 5.430659 4.464033 2.190558 8 N 2.553191 5.243528 7.421406 2.764541 4.375301 9 N 9.348885 12.642902 13.126396 8.980456 10.104762 10 C 7.268647 5.814497 5.997434 4.048084 2.083767 11 C 6.607283 3.970619 5.091944 3.779795 1.344190 12 C 4.096441 3.020940 5.802454 2.419228 1.447642 13 C 4.035583 2.884024 4.879451 1.404453 2.488577 14 C 2.848909 2.997868 5.891249 2.441308 3.846262 15 C 3.717716 3.809006 5.631748 2.953803 5.045614 16 C 1.733276 4.215129 7.178957 2.944351 4.279845 17 C 1.718023 6.318508 9.539327 4.985417 5.939594 18 C 2.539626 6.326658 8.790666 4.078089 5.342720 19 C 8.191643 11.531783 12.233319 7.951453 9.113621 20 C 3.986096 7.607001 9.482366 4.744844 6.035229 21 C 4.704329 8.679782 10.820164 6.054636 7.004363 22 C 6.078642 9.902023 11.610857 6.935463 7.902799 23 C 6.760647 10.171853 11.196172 6.737246 7.950676 24 C 6.292532 9.279583 9.909509 5.591388 7.111676 25 C 4.975513 7.966952 8.981456 4.462961 6.105382 26 C 5.265197 2.373901 3.622769 2.358786 2.976363 27 C 6.429392 3.622443 2.346911 2.646261 3.596939 28 C 7.599747 4.074827 1.344865 4.030522 4.596281 29 C 7.843524 3.614764 2.351543 4.944174 5.069195 30 C 6.923781 2.342262 3.608186 4.795839 4.647370 31 C 5.599905 1.354633 4.065334 3.685031 3.638242 32 H 8.069113 6.889308 6.623335 4.774398 3.125358 33 H 6.765750 3.344561 4.896752 4.259887 2.133194 34 H 4.127221 4.781758 5.735777 0.974257 3.238371 35 H 2.848832 2.275471 6.230763 3.357460 4.114884 36 H 2.453920 7.229278 10.618186 6.047964 6.864860 37 H 4.432352 8.683867 11.343172 6.555963 7.250847 38 H 6.777358 10.756359 12.649967 7.952306 8.740521 39 H 7.115009 9.724756 9.754192 5.780406 7.443695 40 H 4.914967 7.361335 7.989531 3.627651 5.629693 41 H 6.571684 4.511216 2.587102 2.247691 3.718824 42 H 8.877702 4.500902 2.596488 5.987595 6.031086 43 H 7.363107 2.555091 4.506518 5.765259 5.380854 44 H 4.131007 2.333198 6.146235 3.360544 2.075384 45 H 3.541842 3.867840 6.737330 2.709510 2.045846 46 H 4.208336 4.652236 5.517096 2.615857 5.169942 47 H 3.467300 4.384628 6.609531 3.938388 5.954716 48 H 4.613234 3.474754 4.914427 3.348060 5.237608 6 7 8 9 10 6 N 0.000000 7 N 2.261265 0.000000 8 N 4.472837 6.431662 0.000000 9 N 9.128450 11.226707 7.624307 0.000000 10 C 1.320053 1.359438 5.759213 9.916719 0.000000 11 C 2.203405 1.321500 5.649748 11.283307 2.088231 12 C 2.438196 3.602021 3.345492 9.962192 3.474992 13 C 3.300579 4.375974 2.955648 9.967383 4.273110 14 C 4.630426 5.868214 2.474340 10.036644 5.726739 15 C 5.748248 6.878671 3.182331 10.375307 6.761104 16 C 4.756780 6.436680 1.302945 8.885051 6.015671 17 C 6.083372 8.071424 2.305135 7.760280 7.401459 18 C 5.280449 7.384403 1.379641 6.862063 6.587479 19 C 8.206201 10.360393 6.482063 1.159854 9.079586 20 C 5.645041 7.872536 2.463313 5.387468 6.875797 21 C 6.530052 8.781136 3.726326 4.831207 7.722878 22 C 7.237408 9.492832 4.871027 3.508698 8.324465 23 C 7.161408 9.376779 5.079534 2.595301 8.154044 24 C 6.361840 8.528837 4.247534 3.509286 7.352202 25 C 5.552611 7.737749 2.868472 4.832040 6.672688 26 C 3.993378 4.276072 4.420652 11.308333 4.590028 27 C 4.333468 4.331953 5.187532 11.482104 4.665410 28 C 5.395323 4.861708 6.538594 12.796612 5.476442 29 C 6.089171 5.319334 7.208914 13.881608 6.153988 30 C 5.853001 5.270022 6.681978 13.747403 6.096793 31 C 4.873592 4.767031 5.351287 12.526038 5.363540 32 H 2.099291 2.151358 6.393124 9.636729 1.080834 33 H 3.231567 2.148729 6.123920 12.219706 3.147819 34 H 3.266037 5.015152 1.926453 8.129278 4.388693 35 H 5.106409 6.101245 3.316528 10.930755 6.141740 36 H 6.955093 8.969251 3.347904 7.718619 8.262316 37 H 6.895512 9.100881 4.065792 5.634873 8.113561 38 H 8.055894 10.295112 5.827858 3.491287 9.112978 39 H 6.622920 8.676957 4.887656 3.492292 7.491168 40 H 5.164788 7.235158 2.525451 5.645565 6.255388 41 H 4.126166 4.411366 4.937770 10.681122 4.472462 42 H 7.025224 6.026118 8.283625 14.884103 6.961699 43 H 6.652056 5.947431 7.440757 14.657117 6.870283 44 H 3.262625 3.968886 4.037028 10.875150 4.124935 45 H 2.522293 4.196032 2.737363 9.113476 3.755945 46 H 5.644949 6.909824 3.002214 9.651632 6.642842 47 H 6.656150 7.875437 3.486603 10.576451 7.732179 48 H 6.074692 6.861092 4.184846 11.331574 6.938842 11 12 13 14 15 11 C 0.000000 12 C 2.522712 0.000000 13 C 3.345979 1.553553 0.000000 14 C 4.760617 2.549291 1.563842 0.000000 15 C 5.839145 3.921328 2.560254 1.535516 0.000000 16 C 5.442985 2.968038 2.521218 1.506483 2.487525 17 C 7.220651 4.774858 4.810225 3.917145 4.684010 18 C 6.668007 4.355192 4.256226 3.668896 4.359721 19 C 10.329343 8.891712 8.888901 8.909398 9.277237 20 C 7.371911 5.318628 5.261186 4.931406 5.495173 21 C 8.340491 6.338515 6.491867 6.137544 6.787162 22 C 9.211221 7.410074 7.553905 7.334015 7.902610 23 C 9.214602 7.603450 7.587623 7.528111 7.942645 24 C 8.347521 6.779723 6.569647 6.589200 6.879350 25 C 7.383454 5.594555 5.322107 5.229828 5.568250 26 C 3.218370 2.512395 1.526216 2.538104 3.003532 27 C 3.605590 3.567721 2.533144 3.629276 3.682355 28 C 4.237316 4.702490 3.806439 4.778981 4.685029 29 C 4.539763 5.064330 4.351011 5.133818 5.126214 30 C 4.232805 4.383383 3.849069 4.427636 4.658907 31 C 3.575865 3.107879 2.562995 3.125093 3.625086 32 H 3.131875 4.461633 5.200896 6.636263 7.615597 33 H 1.080479 2.854965 3.538795 4.813112 5.838203 34 H 4.374155 2.655151 1.924542 2.488246 3.076066 35 H 4.873033 2.750117 2.166498 1.092117 2.154510 36 H 8.144620 5.732863 5.869248 4.953821 5.683926 37 H 8.578706 6.487836 6.781099 6.303473 7.067102 38 H 10.038891 8.262385 8.510288 8.263406 8.883019 39 H 8.601060 7.242968 6.914365 7.064460 7.216443 40 H 6.851024 5.129082 4.619195 4.608379 4.789586 41 H 3.912397 3.807785 2.725387 3.871182 3.833190 42 H 5.363251 6.108903 5.433864 6.185476 6.094089 43 H 4.887734 5.066459 4.698351 5.102203 5.371937 44 H 2.733829 1.090371 2.190334 2.808027 4.226920 45 H 3.309061 1.090317 2.180516 2.761813 4.198583 46 H 6.023202 4.220456 2.781731 2.169490 1.092032 47 H 6.795380 4.715416 3.510905 2.171545 1.092349 48 H 5.800503 4.242382 2.824830 2.173985 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226556 1.365993 0.000000 19 C 7.734909 6.613681 5.702213 0.000000 20 C 3.596571 2.537516 1.474680 4.227614 0.000000 21 C 4.716935 3.034778 2.503547 3.719592 1.400245 22 C 5.972915 4.411633 3.775463 2.453551 2.420876 23 C 6.316444 5.202729 4.266774 1.435447 2.792168 24 C 5.538472 4.939351 3.764797 2.453813 2.421004 25 C 4.155859 3.756638 2.486852 3.720131 1.399859 26 C 3.866646 6.243135 5.748617 10.259043 6.749686 27 C 4.882237 7.240967 6.555099 10.498663 7.364268 28 C 6.137911 8.534825 7.909135 11.834535 8.745792 29 C 6.585746 8.991408 8.551416 12.880004 9.539400 30 C 5.874186 8.214090 7.955368 12.694270 9.079991 31 C 4.527773 6.848259 6.598232 11.451498 7.747377 32 H 6.811730 8.020672 7.118279 8.894860 7.197985 33 H 5.697849 7.609183 7.193361 11.234550 8.049548 34 H 2.453230 4.195517 3.175740 7.072151 3.772519 35 H 2.120056 4.267293 4.329116 9.790085 5.699093 36 H 3.489716 1.079778 2.208765 6.611388 2.940049 37 H 4.822887 2.753556 2.729216 4.584752 2.161129 38 H 6.859531 5.077146 4.648625 2.675344 3.403678 39 H 6.179920 5.875696 4.633385 2.675765 3.403978 40 H 3.778628 4.023019 2.686497 4.593630 2.150928 41 H 4.904157 7.143584 6.283664 9.740779 6.905775 42 H 7.650940 10.059220 9.629262 13.898667 10.611305 43 H 6.517767 8.773130 8.654865 13.585986 9.854561 44 H 3.356493 5.095858 4.951384 9.788052 6.059597 45 H 2.579340 3.930730 3.508929 8.030020 4.423309 46 H 2.771796 4.805836 4.202451 8.590633 5.102934 47 H 2.697455 4.501102 4.416766 9.468570 5.611751 48 H 3.440364 5.716503 5.412537 10.249790 6.538546 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399685 0.000000 24 C 2.789226 2.426694 1.399140 0.000000 25 C 2.414389 2.789154 2.407575 1.386120 0.000000 26 C 8.005974 9.042566 8.998257 7.904961 6.702765 27 C 8.679098 9.581394 9.337963 8.132170 7.056972 28 C 10.062295 10.964700 10.698495 9.472561 8.421773 29 C 10.818437 11.820527 11.681197 10.510733 9.378448 30 C 10.293840 11.396470 11.419727 10.343365 9.121461 31 C 8.937336 10.064397 10.147827 9.122090 7.867785 32 H 7.956180 8.389698 8.113870 7.365022 6.876857 33 H 9.046744 10.005009 10.067226 9.182408 8.135039 34 H 5.091897 5.978521 5.818453 4.709353 3.527000 35 H 6.793382 8.061475 8.385737 7.534699 6.162451 36 H 2.942611 4.261959 5.272387 5.281484 4.281291 37 H 1.084399 2.133408 3.385695 3.873390 3.401971 38 H 2.146860 1.083864 2.157565 3.408466 3.872993 39 H 3.873201 3.408576 2.157008 1.083982 2.147642 40 H 3.395677 3.872705 3.390757 2.142449 1.083568 41 H 8.239294 9.026662 8.651295 7.392758 6.419398 42 H 11.896441 12.887386 12.720054 11.529946 10.419587 43 H 11.021405 12.176207 12.282824 11.252803 9.998161 44 H 6.996941 8.149266 8.469587 7.717635 6.493487 45 H 5.341649 6.429124 6.724688 6.024294 4.851524 46 H 6.461664 7.448823 7.319221 6.159559 4.928070 47 H 6.817067 7.974646 8.117554 7.145076 5.828705 48 H 7.844162 8.946307 8.938164 7.824773 6.542686 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825198 2.428897 1.384949 0.000000 30 C 2.443014 2.785970 2.380740 1.390393 0.000000 31 C 1.394880 2.378965 2.720506 2.394060 1.384309 32 H 5.560200 5.493282 6.270985 7.038485 7.091869 33 H 3.049617 3.542944 3.917759 3.899572 3.446133 34 H 3.196777 3.609126 4.993470 5.876973 5.634945 35 H 2.758443 4.040150 4.998685 5.055728 4.099498 36 H 7.296785 8.316158 9.604983 10.031199 9.209403 37 H 8.304627 9.118459 10.487273 11.129032 10.480107 38 H 10.013897 10.597536 11.981720 12.807415 12.337639 39 H 8.132036 8.174813 9.462160 10.593138 10.567391 40 H 5.898329 6.137744 7.480818 8.486396 8.320429 41 H 2.146027 1.081635 2.146004 3.402903 3.867498 42 H 3.908176 3.404863 2.147679 1.083160 2.162230 43 H 3.410117 3.868864 3.377280 2.162213 1.083387 44 H 2.752503 3.992697 4.928218 4.987453 4.058810 45 H 3.461343 4.469161 5.690069 6.121599 5.430905 46 H 3.332398 3.678449 4.770717 5.476180 5.248341 47 H 4.010192 4.743023 5.666764 5.989988 5.425556 48 H 2.668752 3.205876 3.956689 4.270970 3.875662 31 32 33 34 35 31 C 0.000000 32 H 6.400437 0.000000 33 H 2.984137 4.162695 0.000000 34 H 4.434790 5.024487 4.939212 0.000000 35 H 2.823848 7.125650 4.718349 3.491078 0.000000 36 H 7.845920 8.834690 8.538053 5.235733 5.212373 37 H 9.101446 8.414009 9.218502 5.622384 6.806265 38 H 10.990932 9.136170 10.836791 6.999248 8.928255 39 H 9.422581 7.412872 9.462486 4.995954 8.072204 40 H 7.124760 6.523962 7.562748 2.752428 5.623852 41 H 3.367017 5.154996 4.125721 3.169506 4.522640 42 H 3.386793 7.796997 4.661564 6.930383 6.063019 43 H 2.135597 7.884474 3.962212 6.556518 4.572189 44 H 2.821496 5.160982 2.696435 3.633625 2.562816 45 H 4.113779 4.605209 3.796811 2.539796 3.070199 46 H 4.258959 7.389529 6.179923 2.648063 3.061397 47 H 4.432695 8.586294 6.758332 3.889311 2.512517 48 H 3.076783 7.833401 5.640773 3.743048 2.474050 36 37 38 39 40 36 H 0.000000 37 H 2.336566 0.000000 38 H 4.726894 2.457408 0.000000 39 H 6.291853 4.957331 4.303446 0.000000 40 H 4.747474 4.298086 4.956551 2.472128 0.000000 41 H 8.219318 8.790162 10.065116 7.332910 5.455465 42 H 11.095129 12.212102 13.878780 11.571586 9.507835 43 H 9.719394 11.123972 13.085607 11.529227 9.238655 44 H 5.985967 7.000337 8.945484 8.242306 6.075895 45 H 4.836257 5.447316 7.241150 6.598859 4.561195 46 H 5.816696 6.899138 8.475768 6.380829 4.040731 47 H 5.393074 7.007464 8.908473 7.556104 5.157900 48 H 6.714326 8.125859 9.936815 8.085821 5.700258 41 42 43 44 45 41 H 0.000000 42 H 4.287887 0.000000 43 H 4.950477 2.518510 0.000000 44 H 4.475507 5.984393 4.538616 0.000000 45 H 4.538531 7.176760 6.087432 1.771968 0.000000 46 H 3.518064 6.436068 6.082771 4.762091 4.411222 47 H 4.911902 6.909453 6.005982 4.907029 4.852940 48 H 3.563881 5.172216 4.573861 4.424164 4.756186 46 47 48 46 H 0.000000 47 H 1.775968 0.000000 48 H 1.774627 1.771170 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319140 0.0729753 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4831025473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4406464446 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000048 -0.000034 0.000039 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3643 3507. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3634 726. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002730 -0.000000185 0.000003011 2 9 0.000002150 0.000002230 0.000000357 3 9 -0.000000745 -0.000000296 -0.000000693 4 8 -0.000002844 -0.000000084 0.000001906 5 7 0.000001304 0.000002805 -0.000000703 6 7 0.000002042 -0.000001396 0.000000362 7 7 0.000000660 0.000000385 -0.000001516 8 7 -0.000000604 0.000002505 -0.000003587 9 7 0.000000815 -0.000003413 -0.000000829 10 6 0.000000981 -0.000003900 -0.000000751 11 6 0.000004210 -0.000002273 -0.000001622 12 6 0.000001389 -0.000001291 0.000002986 13 6 0.000000102 0.000000748 -0.000001622 14 6 -0.000000069 0.000000151 0.000001310 15 6 -0.000000229 0.000000754 0.000000879 16 6 0.000001269 0.000002588 -0.000002947 17 6 0.000000085 0.000001346 0.000001988 18 6 -0.000002865 -0.000001238 0.000003164 19 6 -0.000002402 -0.000001804 -0.000004741 20 6 0.000000001 -0.000000326 -0.000001546 21 6 0.000000428 -0.000001540 -0.000001035 22 6 0.000001131 -0.000001153 -0.000000275 23 6 0.000001506 -0.000002619 0.000000580 24 6 0.000000014 -0.000002751 0.000001028 25 6 -0.000002400 0.000001443 -0.000000114 26 6 -0.000000102 -0.000000153 -0.000001387 27 6 -0.000002320 0.000000041 0.000001813 28 6 0.000000744 -0.000000252 -0.000000845 29 6 -0.000001615 0.000001259 -0.000000331 30 6 -0.000002178 0.000001079 0.000001597 31 6 -0.000000952 0.000002067 0.000001292 32 1 0.000002151 -0.000001951 -0.000000354 33 1 0.000001569 -0.000000394 0.000002112 34 1 0.000000159 -0.000000459 -0.000001184 35 1 0.000001616 0.000001684 0.000001693 36 1 -0.000000337 0.000002004 0.000000862 37 1 0.000001255 0.000000645 0.000000608 38 1 0.000001149 -0.000000908 -0.000001296 39 1 -0.000001541 -0.000001911 -0.000001331 40 1 -0.000001225 -0.000001336 -0.000001377 41 1 -0.000001368 -0.000000391 -0.000001456 42 1 -0.000000858 0.000000679 -0.000000262 43 1 0.000000047 0.000002094 0.000000956 44 1 0.000001757 0.000000576 0.000001467 45 1 0.000001078 0.000000947 0.000000140 46 1 -0.000002851 0.000000710 -0.000000687 47 1 -0.000002563 0.000001404 0.000000761 48 1 -0.000002274 0.000001883 0.000001618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004741 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005223 RMS 0.000000802 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 DE= 5.66D-10 DEPred=-8.84D-11 R=-6.41D+00 Trust test=-6.41D+00 RLast= 3.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00194 0.00228 0.00350 0.00436 0.00630 Eigenvalues --- 0.00691 0.00809 0.00926 0.01387 0.01406 Eigenvalues --- 0.01454 0.01785 0.01809 0.01891 0.01925 Eigenvalues --- 0.02021 0.02044 0.02108 0.02134 0.02154 Eigenvalues --- 0.02208 0.02217 0.02265 0.02322 0.02329 Eigenvalues --- 0.02380 0.02437 0.02487 0.02584 0.02832 Eigenvalues --- 0.03000 0.03438 0.03504 0.04350 0.04714 Eigenvalues --- 0.04975 0.05004 0.05227 0.05402 0.05451 Eigenvalues --- 0.05634 0.05917 0.06265 0.06725 0.07170 Eigenvalues --- 0.07783 0.08242 0.08335 0.08783 0.11455 Eigenvalues --- 0.12076 0.12916 0.14049 0.14386 0.14555 Eigenvalues --- 0.14772 0.15297 0.15372 0.15507 0.15781 Eigenvalues --- 0.15851 0.15960 0.16046 0.16626 0.17040 Eigenvalues --- 0.17907 0.18406 0.19080 0.20163 0.20426 Eigenvalues --- 0.20842 0.21587 0.21680 0.21923 0.22330 Eigenvalues --- 0.22593 0.22644 0.23255 0.23548 0.23868 Eigenvalues --- 0.24659 0.24888 0.25767 0.26142 0.27522 Eigenvalues --- 0.28109 0.28565 0.29480 0.30163 0.30507 Eigenvalues --- 0.30947 0.31998 0.33907 0.34035 0.34382 Eigenvalues --- 0.34411 0.34578 0.34754 0.34849 0.35141 Eigenvalues --- 0.35307 0.35493 0.35497 0.35582 0.35648 Eigenvalues --- 0.35715 0.35924 0.36014 0.36243 0.36546 Eigenvalues --- 0.37561 0.38553 0.39218 0.39637 0.41168 Eigenvalues --- 0.41771 0.42158 0.42470 0.43406 0.44449 Eigenvalues --- 0.44577 0.45082 0.46003 0.46678 0.47443 Eigenvalues --- 0.48442 0.48656 0.49177 0.49411 0.50309 Eigenvalues --- 0.51257 0.52032 0.52805 0.54071 0.59145 Eigenvalues --- 0.60859 0.66005 1.26550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 169 168 167 166 165 RFO step: Lambda=-3.60784233D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.05153 0.30216 0.08534 0.30775 0.25322 Iteration 1 RMS(Cart)= 0.00008127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 -0.00001 0.00000 -0.00001 3.24658 R3 2.55989 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56896 0.00000 0.00000 0.00000 0.00001 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60714 0.00001 0.00001 0.00000 0.00001 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84684 0.00000 -0.00001 0.00000 -0.00001 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 -0.00001 0.00000 -0.00001 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56331 0.00000 0.00001 0.00000 0.00001 1.56332 A2 1.86067 0.00000 0.00001 0.00000 0.00001 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14438 0.00000 -0.00001 0.00000 -0.00001 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89711 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 -0.00001 0.00000 -0.00001 1.91356 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86961 0.00000 0.00001 0.00000 0.00001 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90808 0.00000 0.00001 0.00000 0.00001 1.90809 A26 1.92754 0.00000 -0.00001 0.00000 -0.00001 1.92753 A27 1.94410 0.00000 0.00001 0.00000 0.00001 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88995 0.00000 0.00000 0.00000 -0.00001 1.88994 A33 1.92282 0.00000 0.00001 0.00000 0.00001 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 -0.00001 0.00000 -0.00001 1.92877 A36 1.89868 0.00000 0.00000 0.00000 0.00000 1.89868 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 0.00000 0.00001 0.00000 0.00001 2.15197 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24726 0.00000 0.00001 0.00000 0.00001 2.24727 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07646 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08789 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09959 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 -0.00001 0.00000 -0.00001 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08326 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 -0.00001 0.00000 -0.00001 3.14149 A85 3.14191 0.00000 0.00000 0.00000 -0.00001 3.14190 D1 0.00025 0.00000 0.00000 0.00000 0.00001 0.00025 D2 3.12763 0.00000 -0.00001 0.00000 0.00000 3.12763 D3 0.00808 0.00000 -0.00001 0.00000 -0.00001 0.00807 D4 -3.11307 0.00000 0.00000 0.00000 -0.00001 -3.11308 D5 1.26404 0.00000 0.00002 -0.00001 0.00001 1.26404 D6 -0.84944 0.00000 0.00003 -0.00001 0.00001 -0.84943 D7 -2.95046 0.00000 0.00003 -0.00001 0.00002 -2.95044 D8 0.00508 0.00000 0.00000 0.00000 0.00001 0.00509 D9 3.08665 0.00000 0.00000 0.00000 0.00000 3.08665 D10 -0.00609 0.00000 -0.00001 0.00000 -0.00001 -0.00610 D11 -3.14021 0.00000 0.00002 0.00000 0.00002 -3.14019 D12 -3.08130 0.00000 0.00000 0.00000 0.00000 -3.08130 D13 0.06777 0.00000 0.00003 0.00000 0.00003 0.06780 D14 -1.58280 0.00000 -0.00005 0.00000 -0.00004 -1.58284 D15 2.55876 0.00000 -0.00005 0.00000 -0.00005 2.55871 D16 0.51503 0.00000 -0.00004 0.00000 -0.00004 0.51499 D17 1.48577 0.00000 -0.00006 0.00000 -0.00006 1.48571 D18 -0.65586 0.00000 -0.00006 0.00000 -0.00006 -0.65592 D19 -2.69958 0.00000 -0.00005 0.00000 -0.00005 -2.69964 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13202 0.00000 -0.00002 0.00000 -0.00002 3.13200 D22 -0.00086 0.00000 -0.00001 0.00000 -0.00001 -0.00087 D23 -3.13537 0.00000 0.00002 -0.00001 0.00001 -3.13535 D24 0.00413 0.00000 0.00001 0.00000 0.00001 0.00414 D25 3.13790 0.00000 -0.00002 0.00000 -0.00002 3.13788 D26 -0.00852 0.00000 0.00000 0.00000 0.00000 -0.00852 D27 -3.13586 0.00000 0.00001 0.00000 0.00001 -3.13585 D28 0.01516 0.00000 -0.00001 0.00000 -0.00001 0.01515 D29 -3.13630 0.00000 -0.00001 0.00000 -0.00001 -3.13631 D30 0.95239 0.00000 0.00006 0.00001 0.00007 0.95246 D31 3.07455 0.00000 0.00006 0.00001 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-2.84752 D69 -0.01467 0.00000 0.00001 0.00000 0.00001 -0.01466 D70 3.13763 0.00000 0.00001 0.00000 0.00001 3.13764 D71 3.10443 0.00000 0.00001 0.00000 0.00001 3.10443 D72 -0.02646 0.00000 0.00001 0.00000 0.00001 -0.02645 D73 2.83201 0.00000 -0.00003 -0.00002 -0.00005 2.83196 D74 -0.30737 0.00000 -0.00004 -0.00002 -0.00006 -0.30743 D75 -0.32078 0.00000 -0.00004 -0.00002 -0.00005 -0.32084 D76 2.82303 0.00000 -0.00004 -0.00002 -0.00006 2.82297 D77 3.13258 0.00000 -0.00001 0.00000 -0.00001 3.13257 D78 -0.02755 0.00000 -0.00003 0.00000 -0.00003 -0.02757 D79 -0.01121 0.00000 -0.00001 0.00000 -0.00001 -0.01122 D80 3.11185 0.00000 -0.00002 0.00000 -0.00002 3.11182 D81 -3.13623 0.00000 0.00002 0.00000 0.00002 -3.13621 D82 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D83 0.00753 0.00000 0.00002 0.00000 0.00002 0.00755 D84 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14055 D85 0.00729 0.00000 -0.00001 0.00000 -0.00001 0.00728 D86 3.13921 0.00000 -0.00001 0.00000 -0.00001 3.13920 D87 -3.11602 0.00000 0.00001 0.00000 0.00001 -3.11601 D88 0.01591 0.00000 0.00001 0.00000 0.00001 0.01591 D89 3.13798 0.00000 0.00002 0.00000 0.00001 3.13799 D90 0.00040 0.00000 0.00001 0.00000 0.00001 0.00041 D91 0.00603 0.00000 0.00001 0.00000 0.00002 0.00605 D92 -3.13154 0.00000 0.00001 0.00000 0.00001 -3.13153 D93 3.14159 0.00000 -0.00001 0.00000 0.00000 3.14159 D94 0.00316 0.00000 -0.00001 0.00000 -0.00001 0.00315 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14073 0.00000 -0.00001 0.00000 -0.00001 3.14073 D97 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D98 -3.13509 0.00000 0.00001 0.00000 0.00001 -3.13508 D99 3.13842 0.00000 -0.00001 0.00000 -0.00001 3.13841 D100 0.00333 0.00000 0.00001 0.00000 0.00001 0.00334 D101 -3.10964 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02718 0.00000 0.00000 0.00000 0.00000 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02219 0.00000 0.00002 0.00000 0.00002 -0.02217 D106 3.10868 0.00000 0.00002 0.00000 0.00002 3.10869 D107 -3.13282 0.00000 0.00003 0.00000 0.00003 -3.13279 D108 -0.00196 0.00000 0.00002 0.00000 0.00002 -0.00193 D109 3.13920 0.00000 -0.00002 0.00000 -0.00002 3.13918 D110 -0.00041 0.00000 -0.00002 0.00000 -0.00002 -0.00042 D111 0.00241 0.00000 -0.00002 0.00000 -0.00002 0.00240 D112 -3.13719 0.00000 -0.00002 0.00000 -0.00002 -3.13721 D113 -3.14045 0.00000 0.00002 0.00000 0.00002 -3.14043 D114 0.00060 0.00000 0.00001 0.00000 0.00001 0.00061 D115 -0.00085 0.00000 0.00002 0.00000 0.00002 -0.00083 D116 3.14019 0.00000 0.00002 0.00000 0.00001 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00001 -3.14035 D120 0.00013 0.00000 -0.00001 0.00000 -0.00001 0.00012 D121 3.13179 0.00000 -0.00002 0.00000 -0.00003 3.13176 D122 0.00074 0.00000 -0.00002 0.00000 -0.00002 0.00072 D123 -0.00872 0.00000 -0.00001 0.00000 -0.00001 -0.00873 D124 -3.13977 0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000434 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-6.344832D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927614 6.677153 2 9 0 -2.007180 10.812287 2.835676 3 9 0 2.411860 9.469700 -0.000257 4 8 0 1.072979 8.393437 4.471017 5 7 0 1.117295 11.169549 5.084521 6 7 0 2.151601 10.906386 5.915073 7 7 0 2.699968 12.550465 4.462617 8 7 0 -0.511364 7.358181 6.486191 9 7 0 3.789790 4.282036 11.978691 10 6 0 3.071516 11.759018 5.503597 11 6 0 1.464406 12.145028 4.227316 12 6 0 -0.104897 10.396098 5.145254 13 6 0 -0.064508 9.169004 4.193339 14 6 0 -1.365194 8.319382 4.372089 15 6 0 -1.373707 7.104173 3.433470 16 6 0 -1.499356 7.859252 5.800290 17 6 0 -2.209260 7.235638 8.040479 18 6 0 -0.890933 7.007116 7.765296 19 6 0 2.997870 4.744382 11.268506 20 6 0 0.109707 6.429039 8.681388 21 6 0 -0.108372 6.398558 10.064211 22 6 0 0.832848 5.843746 10.916371 23 6 0 2.017539 5.316295 10.389664 24 6 0 2.251307 5.349019 9.010580 25 6 0 1.300629 5.902660 8.167357 26 6 0 0.062358 9.652417 2.751273 27 6 0 1.187880 9.325573 1.997016 28 6 0 1.313109 9.799851 0.701461 29 6 0 0.352737 10.600426 0.105765 30 6 0 -0.775800 10.932660 0.846859 31 6 0 -0.899416 10.457764 2.141271 32 1 0 4.042500 11.816298 5.974885 33 1 0 0.795151 12.524388 3.468622 34 1 0 0.904888 7.946710 5.320343 35 1 0 -2.219821 8.956944 4.135778 36 1 0 -2.757772 7.022009 8.945695 37 1 0 -1.011547 6.825705 10.485806 38 1 0 0.658272 5.825622 11.985929 39 1 0 3.170038 4.940527 8.605507 40 1 0 1.475456 5.924318 7.098204 41 1 0 1.961239 8.705596 2.430003 42 1 0 0.485217 10.954010 -0.909452 43 1 0 -1.559167 11.555919 0.432599 44 1 0 -0.946177 11.045175 4.900597 45 1 0 -0.210382 10.061369 6.177542 46 1 0 -0.494481 6.482330 3.614584 47 1 0 -2.270270 6.502750 3.599886 48 1 0 -1.365011 7.426584 2.389897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904074 0.000000 3 F 8.727962 5.419683 0.000000 4 O 4.649241 4.244119 4.789910 0.000000 5 N 5.471780 3.866171 5.515464 2.843440 0.000000 6 N 5.993312 5.175615 6.092859 3.092512 1.352354 7 N 7.660531 5.274983 5.430595 4.464084 2.190559 8 N 2.553188 5.243527 7.421439 2.764566 4.375356 9 N 9.348876 12.642933 13.126528 8.980526 10.104932 10 C 7.268706 5.814400 5.997377 4.048148 2.083765 11 C 6.607262 3.970487 5.091897 3.779820 1.344190 12 C 4.096428 3.020934 5.802462 2.419222 1.447643 13 C 4.035579 2.884025 4.879453 1.404452 2.488583 14 C 2.848902 2.997880 5.891246 2.441303 3.846267 15 C 3.717706 3.809035 5.631759 2.953808 5.045626 16 C 1.733277 4.215119 7.178962 2.944356 4.279867 17 C 1.718019 6.318483 9.539351 4.985444 5.939640 18 C 2.539618 6.326648 8.790709 4.078125 5.342788 19 C 8.191634 11.531809 12.233440 7.951520 9.113782 20 C 3.986086 7.606998 9.482430 4.744889 6.035323 21 C 4.704327 8.679757 10.820212 6.054663 7.004422 22 C 6.078639 9.902009 11.610926 6.935501 7.902884 23 C 6.760641 10.171874 11.196281 6.737312 7.950822 24 C 6.292519 9.279625 9.909640 5.591473 7.111857 25 C 4.975498 7.966985 8.981566 4.463040 6.105540 26 C 5.265180 2.373901 3.622769 2.358794 2.976345 27 C 6.429381 3.622440 2.346913 2.646273 3.596932 28 C 7.599732 4.074827 1.344865 4.030535 4.596262 29 C 7.843494 3.614763 2.351546 4.944186 5.069167 30 C 6.923741 2.342259 3.608190 4.795848 4.647333 31 C 5.599874 1.354631 4.065336 3.685038 3.638197 32 H 8.069198 6.889216 6.623280 4.774478 3.125357 33 H 6.765676 3.344393 4.896732 4.259898 2.133188 34 H 4.127237 4.781761 5.735786 0.974256 3.238429 35 H 2.848819 2.275473 6.230744 3.357448 4.114861 36 H 2.453913 7.229241 10.618208 6.047993 6.864904 37 H 4.432361 8.683813 11.343189 6.555969 7.250851 38 H 6.777356 10.756327 12.650020 7.952330 8.740578 39 H 7.114991 9.724818 9.754354 5.780506 7.443912 40 H 4.914949 7.361395 7.989664 3.627761 5.629889 41 H 6.571688 4.511215 2.587098 2.247708 3.718840 42 H 8.877668 4.500901 2.596491 5.987608 6.031060 43 H 7.363061 2.555090 4.506520 5.765267 5.380809 44 H 4.130913 2.333208 6.146291 3.360542 2.075383 45 H 3.541887 3.867871 6.737315 2.709472 2.045846 46 H 4.208360 4.652255 5.517089 2.615863 5.169967 47 H 3.467277 4.384671 6.609551 3.938386 5.954725 48 H 4.613203 3.474778 4.914459 3.348084 5.237617 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472954 6.431744 0.000000 9 N 9.128699 11.227022 7.624313 0.000000 10 C 1.320052 1.359440 5.759330 9.917057 0.000000 11 C 2.203406 1.321499 5.649788 11.283523 2.088229 12 C 2.438196 3.602022 3.345485 9.962239 3.474991 13 C 3.300606 4.375970 2.955661 9.967436 4.273124 14 C 4.630468 5.868203 2.474340 10.036653 5.726762 15 C 5.748301 6.878668 3.182336 10.375306 6.761140 16 C 4.756857 6.436705 1.302943 8.885054 6.015735 17 C 6.083490 8.071494 2.305142 7.760275 7.401576 18 C 5.280591 7.384510 1.379648 6.862064 6.587628 19 C 8.206443 10.360686 6.482068 1.159855 9.079907 20 C 5.645216 7.872696 2.463315 5.387471 6.875997 21 C 6.530186 8.781264 3.726326 4.831208 7.723044 22 C 7.237570 9.493006 4.871028 3.508699 8.324674 23 C 7.161638 9.377037 5.079542 2.595298 8.154335 24 C 6.362110 8.529133 4.247544 3.509282 7.352534 25 C 5.552856 7.737995 2.868480 4.832040 6.672974 26 C 3.993370 4.276023 4.420667 11.308404 4.589999 27 C 4.333463 4.331920 5.187557 11.482205 4.665389 28 C 5.395297 4.861640 6.538620 12.796724 5.476389 29 C 6.089136 5.319239 7.208929 13.881706 6.153916 30 C 5.852961 5.269911 6.681983 13.747476 6.096714 31 C 4.873555 4.766929 5.351292 12.526097 5.363469 32 H 2.099289 2.151360 6.393271 9.637150 1.080834 33 H 3.231564 2.148728 6.123920 12.219881 3.147817 34 H 3.266142 5.015234 1.926483 8.129336 4.388798 35 H 5.106422 6.101192 3.316521 10.930758 6.141726 36 H 6.955214 8.969323 3.347914 7.718619 8.262438 37 H 6.895583 9.100936 4.065789 5.634873 8.113654 38 H 8.056022 10.295254 5.827855 3.491291 9.113152 39 H 6.623226 8.677308 4.887665 3.492288 7.491553 40 H 5.165072 7.235439 2.525465 5.645564 6.255709 41 H 4.126188 4.411378 4.937809 10.681242 4.472480 42 H 7.025186 6.026020 8.283640 14.884209 6.961622 43 H 6.652008 5.947302 7.440758 14.657181 6.870189 44 H 3.262614 3.968891 4.036967 10.875149 4.124928 45 H 2.522282 4.196034 2.737350 9.113474 3.755937 46 H 5.645022 6.909843 3.002253 9.651661 6.642901 47 H 6.656203 7.875432 3.486584 10.576401 7.732214 48 H 6.074738 6.861077 4.184856 11.331599 6.938868 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345961 1.553555 0.000000 14 C 4.760585 2.549291 1.563840 0.000000 15 C 5.839118 3.921333 2.560260 1.535516 0.000000 16 C 5.442978 2.968025 2.521217 1.506478 2.487523 17 C 7.220676 4.774848 4.810234 3.917146 4.684011 18 C 6.668064 4.355189 4.256244 3.668898 4.359725 19 C 10.329542 8.891753 8.888950 8.909406 9.277236 20 C 7.372008 5.318633 5.261211 4.931408 5.495177 21 C 8.340557 6.338491 6.491874 6.137541 6.787171 22 C 9.211324 7.410065 7.553923 7.334016 7.902618 23 C 9.214776 7.603484 7.587669 7.528122 7.942650 24 C 8.347729 6.779783 6.569711 6.589214 6.879350 25 C 7.383625 5.594604 5.322163 5.229839 5.568249 26 C 3.218315 2.512406 1.526217 2.538097 3.003535 27 C 3.605556 3.567730 2.533145 3.629267 3.682355 28 C 4.237262 4.702504 3.806443 4.778976 4.685033 29 C 4.539690 5.064349 4.351014 5.133807 5.126208 30 C 4.232712 4.383401 3.849071 4.427625 4.658901 31 C 3.575765 3.107889 2.562997 3.125089 3.625093 32 H 3.131873 4.461632 5.200921 6.636304 7.615655 33 H 1.080477 2.854960 3.538760 4.813047 5.838142 34 H 4.374203 2.655150 1.924544 2.488240 3.076061 35 H 4.872966 2.750111 2.166485 1.092115 2.154507 36 H 8.144644 5.732851 5.869255 4.953819 5.683926 37 H 8.578710 6.487775 6.781083 6.303465 7.067118 38 H 10.038966 8.262355 8.510292 8.263401 8.883028 39 H 8.601313 7.243052 6.914444 7.064476 7.216437 40 H 6.851231 5.129166 4.619277 4.608397 4.789579 41 H 3.912399 3.807795 2.725390 3.871178 3.833193 42 H 5.363182 6.108925 5.433868 6.185464 6.094080 43 H 4.887629 5.066478 4.698355 5.102194 5.371933 44 H 2.733842 1.090371 2.190336 2.807997 4.226907 45 H 3.309068 1.090316 2.180517 2.761842 4.198603 46 H 6.023192 4.220463 2.781736 2.169496 1.092031 47 H 6.795350 4.715417 3.510909 2.171545 1.092350 48 H 5.800468 4.242392 2.824844 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734911 6.613676 5.702213 0.000000 20 C 3.596570 2.537513 1.474679 4.227616 0.000000 21 C 4.716936 3.034785 2.503548 3.719593 1.400245 22 C 5.972916 4.411636 3.775464 2.453553 2.420878 23 C 6.316450 5.202727 4.266778 1.435443 2.792173 24 C 5.538476 4.939341 3.764797 2.453808 2.421005 25 C 4.155861 3.756627 2.486850 3.720129 1.399857 26 C 3.866639 6.243138 5.748636 10.259109 6.749717 27 C 4.882236 7.240983 6.555132 10.498757 7.364319 28 C 6.137910 8.534838 7.909167 11.834637 8.745843 29 C 6.585735 8.991402 8.551433 12.880092 9.539436 30 C 5.874168 8.214070 7.955371 12.694334 9.080009 31 C 4.527760 6.848244 6.598234 11.451550 7.747392 32 H 6.811818 8.020824 7.118466 8.895261 7.198234 33 H 5.697800 7.609155 7.193370 11.234707 8.049598 34 H 2.453240 4.195554 3.175784 7.072208 3.772567 35 H 2.120046 4.267282 4.329107 9.790086 5.699085 36 H 3.489722 1.079778 2.208768 6.611388 2.940053 37 H 4.822887 2.753577 2.729219 4.584752 2.161130 38 H 6.859529 5.077150 4.648624 2.675350 3.403678 39 H 6.179923 5.875682 4.633382 2.675758 3.403976 40 H 3.778632 4.023005 2.686495 4.593628 2.150926 41 H 4.904167 7.143618 6.283715 9.740891 6.905845 42 H 7.650928 10.059213 9.629279 13.898761 10.611342 43 H 6.517748 8.773101 8.654859 13.586041 9.854571 44 H 3.356421 5.095765 4.951311 9.788042 6.059537 45 H 2.579359 3.930752 3.508928 8.030016 4.423294 46 H 2.771823 4.805880 4.202497 8.590664 5.102978 47 H 2.697440 4.501079 4.416740 9.468521 5.611718 48 H 3.440354 5.716494 5.412543 10.249812 6.538559 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789153 2.407578 1.386122 0.000000 26 C 8.005986 9.042592 8.998317 7.905041 6.702833 27 C 8.679131 9.581444 9.338050 8.132278 7.057064 28 C 10.062330 10.964753 10.698587 9.472675 8.421867 29 C 10.818454 11.820564 11.681275 10.510832 9.378527 30 C 10.293838 11.396485 11.419782 10.343441 9.121521 31 C 8.937330 10.064407 10.147872 9.122157 7.867838 32 H 7.956395 8.389966 8.114233 7.365427 6.877201 33 H 9.046763 10.005067 10.067356 9.182571 8.135164 34 H 5.091930 5.978560 5.818513 4.709426 3.527073 35 H 6.793369 8.061466 8.385740 7.534707 6.162455 36 H 2.942633 4.261974 5.272391 5.281476 4.281282 37 H 1.084400 2.133406 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872990 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395675 3.872704 3.390760 2.142451 1.083569 41 H 8.239347 9.026733 8.651401 7.392885 6.419509 42 H 11.896460 12.887426 12.720136 11.530049 10.419669 43 H 11.021394 12.176212 12.282869 11.252870 9.998213 44 H 6.996848 8.149193 8.469566 7.717647 6.493483 45 H 5.341609 6.429089 6.724681 6.024307 4.851534 46 H 6.461716 7.448872 7.319261 6.159588 4.928101 47 H 6.817048 7.974621 8.117515 7.145024 5.828655 48 H 7.844175 8.946325 8.938190 7.824800 6.542708 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390394 0.000000 31 C 1.394881 2.378964 2.720509 2.394060 1.384309 32 H 5.560179 5.493270 6.270935 7.038413 7.091790 33 H 3.049556 3.542919 3.917723 3.899509 3.446030 34 H 3.196782 3.609134 4.993480 5.876981 5.634951 35 H 2.758420 4.040125 4.998662 5.055699 4.099468 36 H 7.296784 8.316172 9.604992 10.031187 9.209373 37 H 8.304613 9.118464 10.487277 11.129019 10.480075 38 H 10.013908 10.597571 11.981757 12.807435 12.337636 39 H 8.132137 8.174945 9.462302 10.593265 10.567494 40 H 5.898422 6.137862 7.480938 8.486500 8.320514 41 H 2.146028 1.081634 2.146001 3.402902 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752546 3.992745 4.928280 4.987523 4.058876 45 H 3.461351 4.469153 5.690068 6.121614 5.430932 46 H 3.332391 3.678436 4.770704 5.476158 5.248322 47 H 4.010200 4.743028 5.666776 5.989992 5.425560 48 H 2.668765 3.205895 3.956708 4.270970 3.875655 31 32 33 34 35 31 C 0.000000 32 H 6.400370 0.000000 33 H 2.984016 4.162694 0.000000 34 H 4.434794 5.024614 4.939235 0.000000 35 H 2.823825 7.125650 4.718242 3.491070 0.000000 36 H 7.845897 8.834852 8.538019 5.235774 5.212358 37 H 9.101412 8.414144 9.218461 5.622401 6.806245 38 H 10.990924 9.136402 10.836822 6.999276 8.928239 39 H 9.422670 7.413339 9.462696 4.996033 8.072216 40 H 7.124839 6.524338 7.562909 2.752527 5.623865 41 H 3.367017 5.155027 4.125731 3.169519 4.522622 42 H 3.386795 7.796916 4.661510 6.930391 6.062990 43 H 2.135598 7.884377 3.962093 6.556523 4.572163 44 H 2.821545 5.160971 2.696450 3.633609 2.562778 45 H 4.113803 4.605197 3.796815 2.539764 3.070245 46 H 4.258955 7.389616 6.179880 2.648066 3.061398 47 H 4.432712 8.586354 6.758266 3.889295 2.512527 48 H 3.076791 7.833448 5.640705 3.743058 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336617 0.000000 38 H 4.726914 2.457403 0.000000 39 H 6.291839 4.957326 4.303442 0.000000 40 H 4.747459 4.298085 4.956549 2.472128 0.000000 41 H 8.219354 8.790189 10.065172 7.333062 5.455602 42 H 11.095114 12.212089 13.878802 11.571719 9.507940 43 H 9.719353 11.123929 13.085594 11.529320 9.238731 44 H 5.985864 7.000198 8.945386 8.242349 6.075933 45 H 4.836278 5.447250 7.241096 6.598885 4.561235 46 H 5.816742 6.899200 8.475819 6.380844 4.040747 47 H 5.393048 7.007466 8.908455 7.556039 5.157836 48 H 6.714310 8.125869 9.936830 8.085850 5.700282 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518512 0.000000 44 H 4.475548 5.984469 4.538681 0.000000 45 H 4.538514 7.176778 6.087468 1.771964 0.000000 46 H 3.518055 6.436042 6.082754 4.762081 4.411234 47 H 4.911907 6.909454 6.005988 4.907005 4.852960 48 H 3.563905 5.172212 4.573852 4.424165 4.756208 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319166 0.0729739 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4788032075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4363470784 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000006 0.000024 -0.000035 Rot= 1.000000 -0.000001 0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3640. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3521 705. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3640. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3667 3569. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000171 0.000002082 0.000000921 2 9 0.000000506 0.000001725 0.000001131 3 9 -0.000001475 -0.000000639 -0.000000759 4 8 -0.000000327 -0.000000187 -0.000000176 5 7 0.000001272 -0.000000468 -0.000000355 6 7 0.000001842 -0.000001026 -0.000000433 7 7 0.000002119 -0.000001754 -0.000000169 8 7 -0.000000328 0.000000354 0.000000514 9 7 -0.000000095 -0.000003180 -0.000001920 10 6 0.000002289 -0.000001531 -0.000000878 11 6 0.000001984 -0.000000504 0.000000393 12 6 0.000000482 0.000000274 0.000000409 13 6 -0.000000361 0.000000665 -0.000000122 14 6 -0.000000428 0.000001202 0.000000907 15 6 -0.000001596 0.000001443 0.000000459 16 6 -0.000000669 0.000001159 0.000000662 17 6 0.000000164 0.000001184 0.000001054 18 6 0.000000403 0.000000390 -0.000000138 19 6 -0.000000198 -0.000002269 -0.000001668 20 6 0.000000101 -0.000000490 -0.000000016 21 6 0.000000451 -0.000000175 -0.000000402 22 6 0.000000882 -0.000001278 -0.000000460 23 6 -0.000000152 -0.000001789 -0.000001370 24 6 -0.000000556 -0.000001629 -0.000000962 25 6 -0.000000865 -0.000001011 -0.000000655 26 6 -0.000000422 0.000000726 0.000000217 27 6 -0.000000789 -0.000000046 -0.000000398 28 6 -0.000001058 0.000000137 0.000000089 29 6 -0.000000758 0.000000617 0.000000140 30 6 -0.000000473 0.000001383 0.000001096 31 6 0.000000023 0.000001300 0.000000821 32 1 0.000002301 -0.000002357 -0.000000915 33 1 0.000001675 -0.000000111 0.000000413 34 1 -0.000000495 -0.000000529 -0.000000182 35 1 -0.000000206 0.000001835 0.000001011 36 1 0.000000449 0.000001420 0.000001125 37 1 0.000000764 0.000000098 0.000000220 38 1 0.000000828 -0.000001261 -0.000000512 39 1 -0.000001031 -0.000002228 -0.000001648 40 1 -0.000000983 -0.000000862 -0.000000819 41 1 -0.000001171 -0.000000561 -0.000000690 42 1 -0.000001022 0.000000856 0.000000201 43 1 -0.000000084 0.000001958 0.000001129 44 1 0.000001508 0.000000748 0.000000854 45 1 0.000001273 0.000000260 0.000000661 46 1 -0.000002060 0.000000726 -0.000000028 47 1 -0.000001996 0.000001891 0.000000736 48 1 -0.000001890 0.000001450 0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003180 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000721 RMS 0.000000118 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 DE= -6.64D-10 DEPred=-6.34D-10 R= 1.05D+00 Trust test= 1.05D+00 RLast= 3.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00018 0.00207 0.00249 0.00373 0.00626 Eigenvalues --- 0.00648 0.00837 0.01021 0.01296 0.01443 Eigenvalues --- 0.01552 0.01745 0.01824 0.01918 0.01959 Eigenvalues --- 0.02038 0.02056 0.02090 0.02150 0.02185 Eigenvalues --- 0.02195 0.02219 0.02262 0.02294 0.02338 Eigenvalues --- 0.02413 0.02537 0.02576 0.02665 0.02945 Eigenvalues --- 0.03006 0.03435 0.03539 0.04155 0.04498 Eigenvalues --- 0.04949 0.04986 0.05270 0.05413 0.05466 Eigenvalues --- 0.05792 0.05927 0.06067 0.06788 0.07040 Eigenvalues --- 0.08082 0.08400 0.08536 0.08940 0.11769 Eigenvalues --- 0.12045 0.12439 0.13758 0.14444 0.14787 Eigenvalues --- 0.14852 0.15301 0.15358 0.15529 0.15732 Eigenvalues --- 0.15772 0.15979 0.16003 0.16300 0.16941 Eigenvalues --- 0.17702 0.18050 0.19569 0.20102 0.20641 Eigenvalues --- 0.20910 0.21558 0.21945 0.22122 0.22313 Eigenvalues --- 0.22532 0.22798 0.23417 0.23684 0.24141 Eigenvalues --- 0.24669 0.24920 0.25437 0.26459 0.27239 Eigenvalues --- 0.28425 0.28614 0.29201 0.29623 0.30233 Eigenvalues --- 0.31679 0.32617 0.34026 0.34215 0.34320 Eigenvalues --- 0.34456 0.34540 0.34782 0.35081 0.35145 Eigenvalues --- 0.35250 0.35436 0.35491 0.35532 0.35639 Eigenvalues --- 0.35676 0.35995 0.36157 0.36402 0.36874 Eigenvalues --- 0.37310 0.37939 0.39250 0.40923 0.41264 Eigenvalues --- 0.41851 0.42126 0.43225 0.44201 0.44613 Eigenvalues --- 0.44964 0.45605 0.45998 0.47268 0.47708 Eigenvalues --- 0.48261 0.49056 0.49380 0.50100 0.50236 Eigenvalues --- 0.51449 0.52561 0.53478 0.54679 0.59451 Eigenvalues --- 0.61404 0.67651 1.27259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 170 169 168 167 166 RFO step: Lambda=-7.73229080D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.68185 0.04229 0.21087 0.00037 0.06462 Iteration 1 RMS(Cart)= 0.00001967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24658 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.588067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927640 6.677165 2 9 0 -2.007179 10.812278 2.835676 3 9 0 2.411867 9.469698 -0.000251 4 8 0 1.072983 8.393440 4.471024 5 7 0 1.117291 11.169560 5.084510 6 7 0 2.151614 10.906394 5.915041 7 7 0 2.699950 12.550482 4.462584 8 7 0 -0.511366 7.358180 6.486197 9 7 0 3.789781 4.282010 11.978686 10 6 0 3.071520 11.759029 5.503552 11 6 0 1.464386 12.145045 4.227304 12 6 0 -0.104896 10.396102 5.145255 13 6 0 -0.064504 9.169006 4.193344 14 6 0 -1.365190 8.319382 4.372094 15 6 0 -1.373696 7.104168 3.433481 16 6 0 -1.499355 7.859261 5.800298 17 6 0 -2.209258 7.235658 8.040491 18 6 0 -0.890935 7.007120 7.765302 19 6 0 2.997863 4.744363 11.268504 20 6 0 0.109702 6.429035 8.681393 21 6 0 -0.108386 6.398531 10.064214 22 6 0 0.832834 5.843713 10.916372 23 6 0 2.017532 5.316280 10.389663 24 6 0 2.251309 5.349026 9.010582 25 6 0 1.300631 5.902672 8.167361 26 6 0 0.062363 9.652417 2.751276 27 6 0 1.187885 9.325573 1.997021 28 6 0 1.313116 9.799850 0.701466 29 6 0 0.352743 10.600423 0.105768 30 6 0 -0.775796 10.932656 0.846861 31 6 0 -0.899412 10.457760 2.141273 32 1 0 4.042512 11.816310 5.974824 33 1 0 0.795113 12.524408 3.468628 34 1 0 0.904889 7.946713 5.320350 35 1 0 -2.219817 8.956941 4.135776 36 1 0 -2.757771 7.022037 8.945710 37 1 0 -1.011568 6.825663 10.485810 38 1 0 0.658251 5.825569 11.985928 39 1 0 3.170045 4.940548 8.605508 40 1 0 1.475463 5.924348 7.098210 41 1 0 1.961244 8.705597 2.430010 42 1 0 0.485224 10.954007 -0.909449 43 1 0 -1.559163 11.555914 0.432599 44 1 0 -0.946179 11.045174 4.900596 45 1 0 -0.210377 10.061380 6.177546 46 1 0 -0.494471 6.482325 3.614603 47 1 0 -2.270260 6.502746 3.599895 48 1 0 -1.364994 7.426574 2.389907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904061 0.000000 3 F 8.727962 5.419683 0.000000 4 O 4.649240 4.244118 4.789910 0.000000 5 N 5.471770 3.866164 5.515455 2.843444 0.000000 6 N 5.993316 5.175607 6.092824 3.092502 1.352354 7 N 7.660521 5.274964 5.430572 4.464089 2.190559 8 N 2.553187 5.243525 7.421442 2.764569 4.375371 9 N 9.348877 12.642934 13.126525 8.980525 10.104959 10 C 7.268707 5.814386 5.997335 4.048142 2.083765 11 C 6.607247 3.970473 5.091898 3.779832 1.344190 12 C 4.096415 3.020933 5.802461 2.419224 1.447643 13 C 4.035574 2.884023 4.879453 1.404452 2.488581 14 C 2.848904 2.997877 5.891246 2.441302 3.846267 15 C 3.717716 3.809035 5.631761 2.953803 5.045625 16 C 1.733277 4.215113 7.178964 2.944356 4.279868 17 C 1.718020 6.318476 9.539353 4.985444 5.939641 18 C 2.539618 6.326645 8.790711 4.078127 5.342801 19 C 8.191635 11.531809 12.233438 7.951519 9.113808 20 C 3.986087 7.606997 9.482432 4.744892 6.035344 21 C 4.704328 8.679766 10.820221 6.054672 7.004459 22 C 6.078640 9.902018 11.610932 6.935509 7.902922 23 C 6.760642 10.171874 11.196280 6.737312 7.950847 24 C 6.292520 9.279617 9.909632 5.591466 7.111867 25 C 4.975499 7.966976 8.981559 4.463032 6.105546 26 C 5.265177 2.373900 3.622769 2.358794 2.976336 27 C 6.429380 3.622439 2.346913 2.646274 3.596924 28 C 7.599732 4.074827 1.344865 4.030536 4.596251 29 C 7.843491 3.614763 2.351546 4.944187 5.069154 30 C 6.923735 2.342259 3.608191 4.795848 4.647319 31 C 5.599867 1.354631 4.065336 3.685038 3.638186 32 H 8.069204 6.889201 6.623225 4.774469 3.125357 33 H 6.765651 3.344378 4.896761 4.259919 2.133187 34 H 4.127236 4.781758 5.735787 0.974256 3.238438 35 H 2.848820 2.275467 6.230740 3.357447 4.114860 36 H 2.453915 7.229234 10.618211 6.047993 6.864905 37 H 4.432359 8.683829 11.343204 6.555983 7.250898 38 H 6.777357 10.756342 12.650032 7.952341 8.740625 39 H 7.114993 9.724805 9.754339 5.780492 7.443912 40 H 4.914950 7.361375 7.989649 3.627741 5.629878 41 H 6.571688 4.511213 2.587098 2.247708 3.718836 42 H 8.877666 4.500902 2.596492 5.987609 6.031046 43 H 7.363054 2.555091 4.506522 5.765268 5.380795 44 H 4.130894 2.333207 6.146291 3.360542 2.075381 45 H 3.541878 3.867873 6.737316 2.709475 2.045848 46 H 4.208369 4.652258 5.517097 2.615860 5.169968 47 H 3.467293 4.384668 6.609551 3.938383 5.954724 48 H 4.613213 3.474781 4.914456 3.348075 5.237611 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472975 6.431762 0.000000 9 N 9.128737 11.227072 7.624311 0.000000 10 C 1.320052 1.359440 5.759352 9.917109 0.000000 11 C 2.203405 1.321498 5.649802 11.283558 2.088228 12 C 2.438197 3.602021 3.345492 9.962249 3.474991 13 C 3.300597 4.375966 2.955665 9.967437 4.273115 14 C 4.630467 5.868199 2.474339 10.036649 5.726758 15 C 5.748293 6.878661 3.182327 10.375288 6.761129 16 C 4.756865 6.436707 1.302943 8.885052 6.015741 17 C 6.083506 8.071499 2.305142 7.760276 7.401591 18 C 5.280616 7.384529 1.379647 6.862064 6.587655 19 C 8.206481 10.360733 6.482066 1.159855 9.079958 20 C 5.645250 7.872728 2.463315 5.387471 6.876036 21 C 6.530242 8.781316 3.726328 4.831208 7.723106 22 C 7.237626 9.493063 4.871030 3.508699 8.324740 23 C 7.161676 9.377081 5.079541 2.595298 8.154384 24 C 6.362126 8.529158 4.247539 3.509282 7.352560 25 C 5.552869 7.738013 2.868475 4.832040 6.672994 26 C 3.993349 4.276005 4.420670 11.308404 4.589974 27 C 4.333433 4.331902 5.187561 11.482204 4.665356 28 C 5.395264 4.861614 6.538623 12.796723 5.476349 29 C 6.089105 5.319206 7.208932 13.881705 6.153876 30 C 5.852936 5.269879 6.681984 13.747476 6.096680 31 C 4.873537 4.766905 5.351293 12.526097 5.363444 32 H 2.099289 2.151360 6.393296 9.637215 1.080835 33 H 3.231563 2.148728 6.123930 12.219911 3.147816 34 H 3.266143 5.015247 1.926486 8.129335 4.388805 35 H 5.106423 6.101184 3.316522 10.930758 6.141722 36 H 6.955231 8.969328 3.347914 7.718622 8.262455 37 H 6.895652 9.100998 4.065794 5.634873 8.113729 38 H 8.056090 10.295324 5.827859 3.491290 9.113232 39 H 6.623227 8.677322 4.887659 3.492287 7.491564 40 H 5.165060 7.235437 2.525455 5.645564 6.255704 41 H 4.126159 4.411369 4.937812 10.681240 4.472451 42 H 7.025154 6.025984 8.283643 14.884208 6.961579 43 H 6.651985 5.947267 7.440759 14.657182 6.870156 44 H 3.262619 3.968887 4.036969 10.875158 4.124930 45 H 2.522293 4.196037 2.737362 9.113485 3.755945 46 H 5.645012 6.909842 3.002242 9.651636 6.642892 47 H 6.656199 7.875426 3.486576 10.576384 7.732208 48 H 6.074722 6.861063 4.184848 11.331578 6.938848 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345962 1.553555 0.000000 14 C 4.760584 2.549291 1.563840 0.000000 15 C 5.839118 3.921333 2.560259 1.535516 0.000000 16 C 5.442978 2.968023 2.521216 1.506478 2.487524 17 C 7.220673 4.774844 4.810233 3.917147 4.684014 18 C 6.668075 4.355192 4.256246 3.668897 4.359719 19 C 10.329576 8.891763 8.888951 8.909402 9.277219 20 C 7.372031 5.318641 5.261214 4.931406 5.495166 21 C 8.340596 6.338512 6.491885 6.137544 6.787160 22 C 9.211366 7.410086 7.553932 7.334017 7.902605 23 C 9.214807 7.603493 7.587671 7.528118 7.942634 24 C 8.347746 6.779781 6.569705 6.589206 6.879334 25 C 7.383636 5.594600 5.322156 5.229831 5.568235 26 C 3.218310 2.512405 1.526217 2.538098 3.003538 27 C 3.605556 3.567730 2.533145 3.629267 3.682357 28 C 4.237257 4.702503 3.806443 4.778977 4.685037 29 C 4.539677 5.064347 4.351014 5.133808 5.126214 30 C 4.232694 4.383399 3.849070 4.427624 4.658906 31 C 3.575751 3.107888 2.562997 3.125088 3.625097 32 H 3.131873 4.461633 5.200911 6.636301 7.615643 33 H 1.080477 2.854957 3.538768 4.813046 5.838148 34 H 4.374217 2.655153 1.924544 2.488238 3.076054 35 H 4.872959 2.750113 2.166485 1.092115 2.154507 36 H 8.144640 5.732845 5.869254 4.953821 5.683931 37 H 8.578756 6.487805 6.781100 6.303472 7.067110 38 H 10.039017 8.262383 8.510306 8.263405 8.883015 39 H 8.601321 7.243043 6.914432 7.064465 7.216419 40 H 6.851225 5.129147 4.619259 4.608383 4.789563 41 H 3.912407 3.807795 2.725390 3.871177 3.833191 42 H 5.363167 6.108923 5.433868 6.185465 6.094086 43 H 4.887608 5.066476 4.698354 5.102194 5.371939 44 H 2.733835 1.090371 2.190334 2.807994 4.226905 45 H 3.309068 1.090316 2.180521 2.761848 4.198607 46 H 6.023198 4.220464 2.781738 2.169497 1.092031 47 H 6.795348 4.715418 3.510909 2.171545 1.092350 48 H 5.800464 4.242392 2.824841 2.173976 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734910 6.613677 5.702213 0.000000 20 C 3.596570 2.537513 1.474679 4.227616 0.000000 21 C 4.716938 3.034782 2.503549 3.719592 1.400245 22 C 5.972918 4.411635 3.775464 2.453553 2.420878 23 C 6.316448 5.202728 4.266778 1.435443 2.792173 24 C 5.538472 4.939343 3.764796 2.453808 2.421005 25 C 4.155857 3.756630 2.486849 3.720129 1.399856 26 C 3.866640 6.243138 5.748637 10.259109 6.749720 27 C 4.882237 7.240984 6.555134 10.498756 7.364321 28 C 6.137912 8.534839 7.909169 11.834636 8.745846 29 C 6.585735 8.991402 8.551434 12.880092 9.539438 30 C 5.874166 8.214068 7.955370 12.694334 9.080011 31 C 4.527758 6.848241 6.598234 11.451550 7.747393 32 H 6.811827 8.020847 7.118498 8.895323 7.198281 33 H 5.697795 7.609143 7.193374 11.234735 8.049613 34 H 2.453240 4.195555 3.175785 7.072207 3.772569 35 H 2.120047 4.267285 4.329110 9.790087 5.699087 36 H 3.489723 1.079778 2.208769 6.611391 2.940053 37 H 4.822891 2.753569 2.729220 4.584752 2.161129 38 H 6.859532 5.077148 4.648625 2.675348 3.403679 39 H 6.179918 5.875685 4.633381 2.675758 3.403976 40 H 3.778624 4.023008 2.686493 4.593628 2.150925 41 H 4.904169 7.143620 6.283716 9.740890 6.905848 42 H 7.650929 10.059213 9.629280 13.898761 10.611345 43 H 6.517746 8.773098 8.654859 13.586042 9.854572 44 H 3.356414 5.095756 4.951311 9.788051 6.059542 45 H 2.579362 3.930750 3.508936 8.030026 4.423305 46 H 2.771823 4.805880 4.202487 8.590640 5.102962 47 H 2.697443 4.501086 4.416735 9.468505 5.611708 48 H 3.440354 5.716496 5.412536 10.249793 6.538548 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426689 1.399139 0.000000 25 C 2.414385 2.789152 2.407578 1.386122 0.000000 26 C 8.005997 9.042601 8.998318 7.905034 6.702826 27 C 8.679140 9.581452 9.338050 8.132271 7.057057 28 C 10.062339 10.964761 10.698587 9.472668 8.421861 29 C 10.818464 11.820572 11.681275 10.510824 9.378520 30 C 10.293848 11.396494 11.419783 10.343434 9.121513 31 C 8.937340 10.064416 10.147873 9.122150 7.867831 32 H 7.956468 8.390044 8.114292 7.365460 6.877227 33 H 9.046791 10.005098 10.067380 9.182585 8.135172 34 H 5.091938 5.978567 5.818513 4.709420 3.527065 35 H 6.793377 8.061473 8.385741 7.534703 6.162450 36 H 2.942626 4.261971 5.272393 5.281481 4.281288 37 H 1.084400 2.133407 3.385695 3.873385 3.401967 38 H 2.146859 1.083862 2.157564 3.408461 3.872989 39 H 3.873196 3.408571 2.157004 1.083981 2.147642 40 H 3.395675 3.872704 3.390760 2.142452 1.083569 41 H 8.239356 9.026740 8.651400 7.392877 6.419501 42 H 11.896470 12.887435 12.720137 11.530042 10.419662 43 H 11.021404 12.176221 12.282870 11.252863 9.998205 44 H 6.996866 8.149211 8.469574 7.717643 6.493477 45 H 5.341633 6.429111 6.724692 6.024306 4.851532 46 H 6.461699 7.448851 7.319239 6.159566 4.928082 47 H 6.817035 7.974606 8.117500 7.145011 5.828644 48 H 7.844165 8.946312 8.938172 7.824780 6.542691 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443014 2.785970 2.380744 1.390395 0.000000 31 C 1.394881 2.378963 2.720509 2.394061 1.384308 32 H 5.560151 5.493230 6.270886 7.038366 7.091751 33 H 3.049566 3.542943 3.917745 3.899518 3.446026 34 H 3.196782 3.609135 4.993481 5.876981 5.634950 35 H 2.758418 4.040122 4.998659 5.055696 4.099464 36 H 7.296784 8.316174 9.604994 10.031187 9.209371 37 H 8.304630 9.118480 10.487293 11.129035 10.480091 38 H 10.013922 10.597584 11.981771 12.807449 12.337651 39 H 8.132124 8.174931 9.462288 10.593251 10.567480 40 H 5.898405 6.137846 7.480922 8.486484 8.320497 41 H 2.146027 1.081634 2.146002 3.402902 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162233 43 H 3.410118 3.868864 3.377282 2.162213 1.083387 44 H 2.752545 3.992744 4.928279 4.987522 4.058873 45 H 3.461353 4.469154 5.690068 6.121614 5.430932 46 H 3.332398 3.678444 4.770714 5.476169 5.248331 47 H 4.010201 4.743029 5.666778 5.989994 5.425562 48 H 2.668766 3.205892 3.956709 4.270975 3.875662 31 32 33 34 35 31 C 0.000000 32 H 6.400343 0.000000 33 H 2.984011 4.162693 0.000000 34 H 4.434794 5.024619 4.939253 0.000000 35 H 2.823821 7.125647 4.718232 3.491069 0.000000 36 H 7.845894 8.834878 8.538003 5.235775 5.212361 37 H 9.101429 8.414230 9.218494 5.622414 6.806258 38 H 10.990939 9.136497 10.836861 6.999286 8.928250 39 H 9.422657 7.413353 9.462704 4.996021 8.072207 40 H 7.124821 6.524335 7.562905 2.752508 5.623853 41 H 3.367016 5.154989 4.125761 3.169520 4.522618 42 H 3.386795 7.796863 4.661518 6.930392 6.062987 43 H 2.135598 7.884340 3.962079 6.556523 4.572159 44 H 2.821543 5.160974 2.696435 3.633609 2.562776 45 H 4.113804 4.605208 3.796808 2.539768 3.070254 46 H 4.258962 7.389604 6.179895 2.648058 3.061398 47 H 4.432713 8.586346 6.758266 3.889290 2.512526 48 H 3.076796 7.833424 5.640710 3.743048 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336599 0.000000 38 H 4.726909 2.457405 0.000000 39 H 6.291846 4.957326 4.303441 0.000000 40 H 4.747467 4.298084 4.956549 2.472129 0.000000 41 H 8.219356 8.790203 10.065183 7.333047 5.455586 42 H 11.095114 12.212106 13.878817 11.571706 9.507925 43 H 9.719349 11.123946 13.085609 11.529307 9.238715 44 H 5.985854 7.000226 8.945413 8.242338 6.075913 45 H 4.836275 5.447284 7.241126 6.598877 4.561218 46 H 5.816744 6.899185 8.475799 6.380822 4.040729 47 H 5.393057 7.007453 8.908439 7.556027 5.157828 48 H 6.714315 8.125863 9.936818 8.085827 5.700262 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518512 0.000000 44 H 4.475547 5.984467 4.538678 0.000000 45 H 4.538514 7.176778 6.087468 1.771964 0.000000 46 H 3.518058 6.436054 6.082764 4.762080 4.411238 47 H 4.911905 6.909457 6.005991 4.907002 4.852966 48 H 3.563897 5.172218 4.573860 4.424165 4.756212 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319171 0.0729737 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4791596206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4367034526 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000033 0.000001 0.000004 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1282 226. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2847 2398. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000393 0.000001790 0.000001276 2 9 0.000000255 0.000002070 0.000001295 3 9 -0.000001343 -0.000000563 -0.000000855 4 8 -0.000000423 -0.000000007 -0.000000138 5 7 0.000002065 -0.000000655 0.000000199 6 7 0.000001328 -0.000001004 -0.000000420 7 7 0.000003044 -0.000001260 -0.000000138 8 7 0.000000103 0.000000388 0.000000255 9 7 0.000000082 -0.000003162 -0.000001709 10 6 0.000002169 -0.000001623 -0.000000458 11 6 0.000000912 -0.000000729 0.000000176 12 6 0.000000969 0.000000236 0.000000099 13 6 -0.000000294 0.000000368 0.000000094 14 6 -0.000000546 0.000001416 0.000000928 15 6 -0.000001616 0.000001397 0.000000636 16 6 -0.000000942 0.000001104 0.000000261 17 6 0.000000136 0.000001073 0.000000471 18 6 -0.000000198 0.000000586 0.000000754 19 6 -0.000000499 -0.000002340 -0.000002087 20 6 -0.000000015 -0.000000252 0.000000113 21 6 0.000000511 -0.000000331 -0.000000244 22 6 0.000000679 -0.000001184 -0.000000722 23 6 -0.000000119 -0.000001711 -0.000000897 24 6 -0.000000586 -0.000001775 -0.000001261 25 6 -0.000000389 -0.000001172 -0.000000690 26 6 -0.000000713 0.000000423 0.000000569 27 6 -0.000000524 0.000000035 -0.000000684 28 6 -0.000001833 0.000000240 0.000000247 29 6 -0.000000724 0.000000620 0.000000434 30 6 0.000000138 0.000001377 0.000000267 31 6 0.000000044 0.000001194 0.000000847 32 1 0.000002197 -0.000002401 -0.000001082 33 1 0.000001675 -0.000000034 0.000000033 34 1 -0.000000432 -0.000000569 -0.000000227 35 1 -0.000000254 0.000001737 0.000001143 36 1 0.000000519 0.000001543 0.000000821 37 1 0.000000988 0.000000155 0.000000322 38 1 0.000000793 -0.000001027 -0.000000484 39 1 -0.000001036 -0.000002280 -0.000001734 40 1 -0.000000946 -0.000001035 -0.000000822 41 1 -0.000000986 -0.000000634 -0.000000653 42 1 -0.000001109 0.000000780 0.000000411 43 1 -0.000000065 0.000001877 0.000001175 44 1 0.000001212 0.000000987 0.000000970 45 1 0.000001410 0.000000149 0.000000368 46 1 -0.000002094 0.000000789 0.000000047 47 1 -0.000001986 0.000001911 0.000000742 48 1 -0.000001954 0.000001502 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003162 RMS 0.000001100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000879 RMS 0.000000149 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 DE= 2.91D-11 DEPred=-1.59D-11 R=-1.83D+00 Trust test=-1.83D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00177 0.00218 0.00317 0.00493 0.00629 Eigenvalues --- 0.00781 0.00972 0.01207 0.01231 0.01322 Eigenvalues --- 0.01644 0.01761 0.01850 0.01884 0.01971 Eigenvalues --- 0.02027 0.02050 0.02119 0.02149 0.02183 Eigenvalues --- 0.02211 0.02222 0.02260 0.02295 0.02304 Eigenvalues --- 0.02361 0.02426 0.02505 0.02720 0.02893 Eigenvalues --- 0.03003 0.03399 0.03653 0.04405 0.04666 Eigenvalues --- 0.04891 0.04967 0.05319 0.05403 0.05500 Eigenvalues --- 0.05570 0.05926 0.06625 0.06724 0.07225 Eigenvalues --- 0.08064 0.08347 0.08765 0.08969 0.11755 Eigenvalues --- 0.12074 0.13370 0.13656 0.14060 0.14733 Eigenvalues --- 0.14891 0.15235 0.15275 0.15512 0.15736 Eigenvalues --- 0.15872 0.15968 0.16005 0.16531 0.16758 Eigenvalues --- 0.17691 0.18395 0.18792 0.19731 0.20710 Eigenvalues --- 0.21080 0.21230 0.21753 0.22124 0.22335 Eigenvalues --- 0.22491 0.23009 0.23315 0.23464 0.24080 Eigenvalues --- 0.24577 0.25217 0.26060 0.26320 0.27266 Eigenvalues --- 0.27947 0.28109 0.28926 0.30365 0.30455 Eigenvalues --- 0.31032 0.32200 0.33271 0.34146 0.34312 Eigenvalues --- 0.34432 0.34537 0.34680 0.34874 0.35124 Eigenvalues --- 0.35259 0.35443 0.35488 0.35573 0.35616 Eigenvalues --- 0.35780 0.35893 0.36244 0.36463 0.36829 Eigenvalues --- 0.37385 0.38129 0.39036 0.40968 0.41328 Eigenvalues --- 0.42003 0.42376 0.43034 0.43885 0.44340 Eigenvalues --- 0.45112 0.45692 0.46223 0.47229 0.48152 Eigenvalues --- 0.48302 0.48905 0.49429 0.50033 0.50655 Eigenvalues --- 0.51270 0.52366 0.53888 0.54730 0.59629 Eigenvalues --- 0.62796 0.66311 1.27974 En-DIIS/RFO-DIIS IScMMF= 0 using points: 171 170 169 168 167 RFO step: Lambda=-1.61620350D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.09772 0.50483 0.03895 0.30013 0.05837 Iteration 1 RMS(Cart)= 0.00002186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24658 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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0.00000 0.00001 3.10870 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00239 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.911772D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.927616 6.677159 2 9 0 -2.007178 10.812297 2.835667 3 9 0 2.411850 9.469669 -0.000262 4 8 0 1.072978 8.393453 4.471026 5 7 0 1.117295 11.169560 5.084519 6 7 0 2.151592 10.906403 5.915084 7 7 0 2.699979 12.550464 4.462616 8 7 0 -0.511359 7.358192 6.486196 9 7 0 3.789779 4.282008 11.978689 10 6 0 3.071514 11.759027 5.503608 11 6 0 1.464417 12.145029 4.227308 12 6 0 -0.104902 10.396113 5.145251 13 6 0 -0.064510 9.169016 4.193341 14 6 0 -1.365194 8.319392 4.372096 15 6 0 -1.373709 7.104182 3.433478 16 6 0 -1.499354 7.859263 5.800297 17 6 0 -2.209255 7.235637 8.040482 18 6 0 -0.890927 7.007121 7.765299 19 6 0 2.997866 4.744365 11.268503 20 6 0 0.109713 6.429041 8.681389 21 6 0 -0.108379 6.398533 10.064209 22 6 0 0.832839 5.843714 10.916368 23 6 0 2.017541 5.316286 10.389662 24 6 0 2.251323 5.349040 9.010581 25 6 0 1.300646 5.902685 8.167360 26 6 0 0.062355 9.652421 2.751272 27 6 0 1.187875 9.325565 1.997015 28 6 0 1.313103 9.799832 0.701457 29 6 0 0.352733 10.600404 0.105754 30 6 0 -0.775801 10.932650 0.846848 31 6 0 -0.899416 10.457766 2.141265 32 1 0 4.042494 11.816310 5.974905 33 1 0 0.795171 12.524380 3.468602 34 1 0 0.904882 7.946720 5.320348 35 1 0 -2.219822 8.956953 4.135785 36 1 0 -2.757768 7.022004 8.945697 37 1 0 -1.011564 6.825659 10.485804 38 1 0 0.658251 5.825565 11.985923 39 1 0 3.170061 4.940566 8.605508 40 1 0 1.475482 5.924365 7.098209 41 1 0 1.961232 8.705589 2.430004 42 1 0 0.485211 10.953978 -0.909466 43 1 0 -1.559166 11.555907 0.432583 44 1 0 -0.946178 11.045193 4.900588 45 1 0 -0.210389 10.061389 6.177540 46 1 0 -0.494486 6.482334 3.614596 47 1 0 -2.270274 6.502762 3.599893 48 1 0 -1.365009 7.426590 2.389904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904090 0.000000 3 F 8.727957 5.419683 0.000000 4 O 4.649238 4.244121 4.789909 0.000000 5 N 5.471784 3.866174 5.515478 2.843432 0.000000 6 N 5.993308 5.175619 6.092886 3.092512 1.352353 7 N 7.660536 5.274989 5.430616 4.464072 2.190559 8 N 2.553187 5.243537 7.421430 2.764562 4.375356 9 N 9.348874 12.642952 13.126529 8.980535 10.104955 10 C 7.268705 5.814407 5.997408 4.048143 2.083766 11 C 6.607271 3.970493 5.091908 3.779807 1.344189 12 C 4.096434 3.020933 5.802468 2.419221 1.447644 13 C 4.035580 2.884027 4.879453 1.404452 2.488581 14 C 2.848901 2.997888 5.891241 2.441303 3.846266 15 C 3.717701 3.809039 5.631745 2.953811 5.045625 16 C 1.733276 4.215130 7.178956 2.944353 4.279866 17 C 1.718018 6.318499 9.539344 4.985440 5.939646 18 C 2.539618 6.326662 8.790700 4.078122 5.342793 19 C 8.191632 11.531825 12.233437 7.951525 9.113799 20 C 3.986086 7.607012 9.482422 4.744888 6.035331 21 C 4.704325 8.679779 10.820213 6.054669 7.004448 22 C 6.078637 9.902032 11.610927 6.935508 7.902912 23 C 6.760640 10.171889 11.196275 6.737315 7.950836 24 C 6.292520 9.279632 9.909624 5.591468 7.111852 25 C 4.975499 7.966990 8.981547 4.463031 6.105529 26 C 5.265182 2.373901 3.622770 2.358794 2.976349 27 C 6.429378 3.622440 2.346912 2.646273 3.596940 28 C 7.599730 4.074826 1.344865 4.030535 4.596273 29 C 7.843496 3.614762 2.351546 4.944186 5.069180 30 C 6.923749 2.342259 3.608189 4.795849 4.647343 31 C 5.599882 1.354631 4.065336 3.685038 3.638203 32 H 8.069194 6.889222 6.623318 4.774476 3.125358 33 H 6.765690 3.344397 4.896726 4.259880 2.133187 34 H 4.127229 4.781764 5.735784 0.974256 3.238430 35 H 2.848819 2.275484 6.230742 3.357447 4.114861 36 H 2.453912 7.229258 10.618202 6.047990 6.864913 37 H 4.432357 8.683843 11.343198 6.555979 7.250889 38 H 6.777352 10.756355 12.650029 7.952341 8.740616 39 H 7.114992 9.724819 9.754329 5.780496 7.443895 40 H 4.914952 7.361390 7.989634 3.627740 5.629859 41 H 6.571683 4.511216 2.587097 2.247708 3.718848 42 H 8.877670 4.500900 2.596491 5.987608 6.031075 43 H 7.363072 2.555090 4.506520 5.765268 5.380819 44 H 4.130928 2.333208 6.146297 3.360541 2.075384 45 H 3.541890 3.867871 6.737322 2.709471 2.045845 46 H 4.208351 4.652262 5.517079 2.615873 5.169971 47 H 3.467271 4.384672 6.609534 3.938391 5.954724 48 H 4.613201 3.474781 4.914441 3.348085 5.237614 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472950 6.431738 0.000000 9 N 9.128723 11.227038 7.624315 0.000000 10 C 1.320052 1.359440 5.759324 9.917076 0.000000 11 C 2.203405 1.321499 5.649785 11.283542 2.088229 12 C 2.438197 3.602023 3.345491 9.962264 3.474992 13 C 3.300609 4.375968 2.955663 9.967449 4.273126 14 C 4.630467 5.868203 2.474340 10.036657 5.726761 15 C 5.748304 6.878666 3.182335 10.375303 6.761141 16 C 4.756852 6.436703 1.302944 8.885056 6.015731 17 C 6.083488 8.071498 2.305141 7.760271 7.401575 18 C 5.280589 7.384509 1.379647 6.862063 6.587624 19 C 8.206460 10.360696 6.482069 1.159855 9.079918 20 C 5.645218 7.872696 2.463316 5.387469 6.875995 21 C 6.530207 8.781286 3.726327 4.831206 7.723063 22 C 7.237594 9.493030 4.871030 3.508696 8.324696 23 C 7.161649 9.377042 5.079543 2.595298 8.154341 24 C 6.362102 8.529115 4.247543 3.509283 7.352517 25 C 5.552841 7.737973 2.868479 4.832040 6.672951 26 C 3.993381 4.276027 4.420667 11.308415 4.590009 27 C 4.333481 4.331930 5.187552 11.482212 4.665407 28 C 5.395319 4.861658 6.538614 12.796729 5.476414 29 C 6.089157 5.319261 7.208927 13.881714 6.153942 30 C 5.852976 5.269928 6.681985 13.747489 6.096733 31 C 4.873565 4.766938 5.351296 12.526111 5.363480 32 H 2.099290 2.151359 6.393263 9.637167 1.080834 33 H 3.231563 2.148729 6.123919 12.219900 3.147817 34 H 3.266148 5.015231 1.926475 8.129345 4.388800 35 H 5.106420 6.101195 3.316521 10.930762 6.141726 36 H 6.955213 8.969330 3.347913 7.718613 8.262439 37 H 6.895615 9.100974 4.065792 5.634870 8.113687 38 H 8.056057 10.295293 5.827858 3.491288 9.113189 39 H 6.623207 8.677274 4.887664 3.492291 7.491522 40 H 5.165037 7.235394 2.525462 5.645564 6.255665 41 H 4.126209 4.411386 4.937801 10.681246 4.472499 42 H 7.025210 6.026046 8.283637 14.884217 6.961652 43 H 6.652022 5.947321 7.440762 14.657196 6.870208 44 H 3.262613 3.968894 4.036978 10.875177 4.124930 45 H 2.522278 4.196034 2.737358 9.113503 3.755935 46 H 5.645030 6.909844 3.002249 9.651654 6.642907 47 H 6.656205 7.875430 3.486587 10.576399 7.732215 48 H 6.074740 6.861074 4.184854 11.331595 6.938869 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345957 1.553554 0.000000 14 C 4.760585 2.549290 1.563840 0.000000 15 C 5.839115 3.921332 2.560260 1.535516 0.000000 16 C 5.442979 2.968028 2.521217 1.506478 2.487522 17 C 7.220685 4.774859 4.810237 3.917145 4.684005 18 C 6.668068 4.355199 4.256247 3.668898 4.359721 19 C 10.329556 8.891775 8.888960 8.909408 9.277232 20 C 7.372013 5.318646 5.261216 4.931408 5.495173 21 C 8.340583 6.338518 6.491887 6.137543 6.787164 22 C 9.211351 7.410094 7.553937 7.334019 7.902612 23 C 9.214786 7.603503 7.587678 7.528123 7.942646 24 C 8.347718 6.779788 6.569711 6.589214 6.879350 25 C 7.383609 5.594605 5.322160 5.229838 5.568249 26 C 3.218316 2.512407 1.526217 2.538097 3.003532 27 C 3.605559 3.567735 2.533145 3.629264 3.682347 28 C 4.237272 4.702509 3.806442 4.778972 4.685021 29 C 4.539704 5.064354 4.351015 5.133806 5.126199 30 C 4.232724 4.383405 3.849072 4.427626 4.658896 31 C 3.575771 3.107890 2.562998 3.125092 3.625092 32 H 3.131873 4.461633 5.200925 6.636304 7.615658 33 H 1.080478 2.854960 3.538751 4.813045 5.838134 34 H 4.374199 2.655156 1.924545 2.488235 3.076057 35 H 4.872969 2.750108 2.166484 1.092115 2.154507 36 H 8.144656 5.732862 5.869258 4.953818 5.683919 37 H 8.578750 6.487811 6.781101 6.303469 7.067109 38 H 10.039005 8.262391 8.510310 8.263405 8.883019 39 H 8.601288 7.243049 6.914439 7.064474 7.216438 40 H 6.851193 5.129151 4.619263 4.608393 4.789583 41 H 3.912400 3.807801 2.725391 3.871173 3.833183 42 H 5.363199 6.108931 5.433868 6.185462 6.094069 43 H 4.887644 5.066482 4.698356 5.102197 5.371929 44 H 2.733846 1.090371 2.190337 2.808001 4.226909 45 H 3.309069 1.090316 2.180517 2.761840 4.198602 46 H 6.023191 4.220468 2.781741 2.169497 1.092030 47 H 6.795347 4.715416 3.510909 2.171545 1.092350 48 H 5.800463 4.242390 2.824841 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431316 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734912 6.613673 5.702212 0.000000 20 C 3.596571 2.537512 1.474679 4.227615 0.000000 21 C 4.716937 3.034780 2.503547 3.719591 1.400244 22 C 5.972918 4.411633 3.775463 2.453551 2.420878 23 C 6.316451 5.202725 4.266777 1.435443 2.792172 24 C 5.538477 4.939341 3.764797 2.453808 2.421005 25 C 4.155861 3.756629 2.486850 3.720129 1.399857 26 C 3.866640 6.243141 5.748637 10.259117 6.749720 27 C 4.882232 7.240980 6.555128 10.498760 7.364316 28 C 6.137906 8.534834 7.909162 11.834638 8.745839 29 C 6.585734 8.991404 8.551432 12.880097 9.539436 30 C 5.874171 8.214077 7.955375 12.694343 9.080014 31 C 4.527765 6.848252 6.598241 11.451561 7.747399 32 H 6.811812 8.020819 7.118458 8.895270 7.198228 33 H 5.697802 7.609169 7.193377 11.234721 8.049606 34 H 2.453233 4.195547 3.175777 7.072214 3.772564 35 H 2.120046 4.267283 4.329108 9.790089 5.699087 36 H 3.489721 1.079778 2.208768 6.611384 2.940052 37 H 4.822889 2.753570 2.729218 4.584750 2.161129 38 H 6.859530 5.077144 4.648623 2.675348 3.403677 39 H 6.179923 5.875683 4.633382 2.675760 3.403976 40 H 3.778632 4.023009 2.686496 4.593627 2.150926 41 H 4.904161 7.143611 6.283707 9.740892 6.905839 42 H 7.650927 10.059214 9.629277 13.898765 10.611341 43 H 6.517753 8.773111 8.654867 13.586053 9.854579 44 H 3.356430 5.095784 4.951327 9.788067 6.059556 45 H 2.579360 3.930762 3.508941 8.030041 4.423311 46 H 2.771819 4.805868 4.202487 8.590656 5.102969 47 H 2.697441 4.501074 4.416739 9.468519 5.611718 48 H 3.440354 5.716490 5.412539 10.249807 6.538555 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414384 2.789152 2.407577 1.386121 0.000000 26 C 8.005997 9.042604 8.998323 7.905038 6.702827 27 C 8.679136 9.581450 9.338050 8.132268 7.057051 28 C 10.062334 10.964759 10.698585 9.472664 8.421853 29 C 10.818464 11.820574 11.681277 10.510824 9.378517 30 C 10.293853 11.396500 11.419789 10.343438 9.121516 31 C 8.937346 10.064423 10.147881 9.122157 7.867836 32 H 7.956410 8.389984 8.114235 7.365406 6.877175 33 H 9.046791 10.005095 10.067366 9.182560 8.135150 34 H 5.091935 5.978567 5.818516 4.709423 3.527064 35 H 6.793373 8.061470 8.385742 7.534707 6.162454 36 H 2.942626 4.261967 5.272388 5.281478 4.281286 37 H 1.084400 2.133406 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872989 39 H 3.873196 3.408571 2.157006 1.083981 2.147641 40 H 3.395675 3.872704 3.390759 2.142451 1.083569 41 H 8.239349 9.026736 8.651398 7.392873 6.419493 42 H 11.896469 12.887436 12.720137 11.530040 10.419657 43 H 11.021412 12.176230 12.282879 11.252870 9.998210 44 H 6.996880 8.149226 8.469588 7.717656 6.493488 45 H 5.341640 6.429121 6.724704 6.024316 4.851539 46 H 6.461703 7.448859 7.319253 6.159584 4.928098 47 H 6.817040 7.974613 8.117514 7.145030 5.828663 48 H 7.844168 8.946319 8.938185 7.824796 6.542705 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825200 2.428898 1.384950 0.000000 30 C 2.443015 2.785970 2.380742 1.390394 0.000000 31 C 1.394881 2.378964 2.720508 2.394061 1.384309 32 H 5.560191 5.493293 6.270966 7.038444 7.091811 33 H 3.049546 3.542908 3.917717 3.899510 3.446034 34 H 3.196783 3.609133 4.993478 5.876980 5.634951 35 H 2.758421 4.040125 4.998661 5.055702 4.099473 36 H 7.296787 8.316170 9.604989 10.031189 9.209381 37 H 8.304630 9.118476 10.487289 11.129036 10.480097 38 H 10.013925 10.597584 11.981770 12.807452 12.337658 39 H 8.132127 8.174929 9.462283 10.593249 10.567483 40 H 5.898406 6.137838 7.480912 8.486479 8.320499 41 H 2.146028 1.081634 2.146000 3.402901 3.867498 42 H 3.908179 3.404864 2.147680 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162212 1.083387 44 H 2.752547 3.992748 4.928283 4.987528 4.058880 45 H 3.461352 4.469157 5.690073 6.121619 5.430935 46 H 3.332394 3.678433 4.770697 5.476153 5.248321 47 H 4.010195 4.743019 5.666762 5.989978 5.425552 48 H 2.668759 3.205882 3.956692 4.270957 3.875647 31 32 33 34 35 31 C 0.000000 32 H 6.400384 0.000000 33 H 2.984014 4.162694 0.000000 34 H 4.434795 5.024617 4.939227 0.000000 35 H 2.823831 7.125650 4.718246 3.491065 0.000000 36 H 7.845905 8.834848 8.538037 5.235768 5.212358 37 H 9.101435 8.414172 9.218504 5.622409 6.806251 38 H 10.990946 9.136435 10.836863 6.999286 8.928245 39 H 9.422663 7.413303 9.462671 4.996026 8.072214 40 H 7.124827 6.524291 7.562874 2.752507 5.623862 41 H 3.367017 5.155052 4.125718 3.169518 4.522620 42 H 3.386795 7.796951 4.661515 6.930390 6.062992 43 H 2.135598 7.884399 3.962102 6.556525 4.572169 44 H 2.821546 5.160971 2.696456 3.633615 2.562780 45 H 4.113804 4.605195 3.796816 2.539770 3.070238 46 H 4.258958 7.389624 6.179874 2.648065 3.061398 47 H 4.432708 8.586356 6.758259 3.889292 2.512524 48 H 3.076788 7.833451 5.640693 3.743052 2.474028 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.726904 2.457402 0.000000 39 H 6.291842 4.957326 4.303443 0.000000 40 H 4.747466 4.298085 4.956549 2.472127 0.000000 41 H 8.219348 8.790197 10.065181 7.333042 5.455574 42 H 11.095115 12.212106 13.878819 11.571702 9.507918 43 H 9.719364 11.123955 13.085619 11.529312 9.238719 44 H 5.985884 7.000241 8.945427 8.242349 6.075924 45 H 4.836290 5.447290 7.241136 6.598887 4.561224 46 H 5.816729 6.899185 8.475805 6.380844 4.040751 47 H 5.393041 7.007453 8.908443 7.556050 5.157853 48 H 6.714306 8.125863 9.936822 8.085847 5.700281 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950476 2.518510 0.000000 44 H 4.475552 5.984474 4.538684 0.000000 45 H 4.538519 7.176784 6.087472 1.771965 0.000000 46 H 3.518049 6.436035 6.082754 4.762087 4.411239 47 H 4.911897 6.909438 6.005980 4.907006 4.852959 48 H 3.563892 5.172197 4.573845 4.424165 4.756206 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319165 0.0729737 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4781745589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4357184461 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000005 -0.000002 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 2415 618. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3634 726. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000154 0.000002163 0.000001029 2 9 0.000000553 0.000001574 0.000001319 3 9 -0.000001731 -0.000000521 -0.000000541 4 8 -0.000000420 -0.000000592 -0.000000098 5 7 0.000001249 -0.000000247 0.000000024 6 7 0.000002026 -0.000001518 -0.000000116 7 7 0.000001472 -0.000001445 -0.000000564 8 7 -0.000000886 0.000000619 -0.000000005 9 7 -0.000000172 -0.000002935 -0.000002056 10 6 0.000001614 -0.000001781 -0.000000742 11 6 0.000002518 -0.000000331 -0.000000248 12 6 0.000001078 0.000000353 0.000000659 13 6 0.000000026 0.000000351 0.000000410 14 6 -0.000000548 0.000001416 0.000000513 15 6 -0.000001868 0.000001334 0.000000312 16 6 0.000000185 0.000000758 0.000000882 17 6 0.000000264 0.000001222 0.000001101 18 6 0.000000083 0.000000357 0.000000009 19 6 0.000000172 -0.000002762 -0.000001438 20 6 -0.000000062 -0.000000275 -0.000000404 21 6 0.000000393 -0.000000343 0.000000152 22 6 0.000000426 -0.000001057 -0.000000445 23 6 -0.000000042 -0.000001792 -0.000001227 24 6 -0.000000593 -0.000001679 -0.000001091 25 6 -0.000000569 -0.000001069 -0.000000927 26 6 -0.000000250 0.000000676 0.000000035 27 6 -0.000001037 -0.000000119 0.000000023 28 6 -0.000000460 -0.000000055 -0.000000555 29 6 -0.000000926 0.000000822 0.000000103 30 6 -0.000000613 0.000001330 0.000001223 31 6 -0.000000111 0.000001418 0.000000684 32 1 0.000002350 -0.000002449 -0.000000909 33 1 0.000001760 0.000000055 0.000000577 34 1 -0.000000376 -0.000000057 -0.000000629 35 1 -0.000000299 0.000001878 0.000000962 36 1 0.000000424 0.000001401 0.000001183 37 1 0.000000869 0.000000133 0.000000205 38 1 0.000000961 -0.000001182 -0.000000532 39 1 -0.000001041 -0.000002257 -0.000001565 40 1 -0.000001059 -0.000000896 -0.000000791 41 1 -0.000001165 -0.000000543 -0.000000596 42 1 -0.000000904 0.000000834 0.000000194 43 1 -0.000000076 0.000001934 0.000001217 44 1 0.000001505 0.000000826 0.000000831 45 1 0.000001165 0.000000292 0.000000417 46 1 -0.000001868 0.000000760 0.000000012 47 1 -0.000001969 0.000001925 0.000000752 48 1 -0.000001894 0.000001474 0.000000652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002935 RMS 0.000001095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000756 RMS 0.000000129 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 DE= 1.91D-11 DEPred=-4.91D-11 R=-3.89D-01 Trust test=-3.89D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00191 0.00234 0.00351 0.00416 0.00516 Eigenvalues --- 0.00596 0.00811 0.00978 0.01216 0.01371 Eigenvalues --- 0.01453 0.01682 0.01822 0.01848 0.01954 Eigenvalues --- 0.02017 0.02058 0.02097 0.02134 0.02177 Eigenvalues --- 0.02205 0.02243 0.02270 0.02288 0.02350 Eigenvalues --- 0.02411 0.02499 0.02557 0.02627 0.02780 Eigenvalues --- 0.03030 0.03208 0.03678 0.04441 0.04840 Eigenvalues --- 0.04967 0.05034 0.05362 0.05422 0.05491 Eigenvalues --- 0.05669 0.05893 0.06686 0.06762 0.07350 Eigenvalues --- 0.08007 0.08339 0.08593 0.08913 0.11283 Eigenvalues --- 0.11991 0.12860 0.13314 0.13754 0.14712 Eigenvalues --- 0.14832 0.15130 0.15244 0.15477 0.15569 Eigenvalues --- 0.15770 0.15932 0.16004 0.16079 0.17266 Eigenvalues --- 0.18029 0.18320 0.19205 0.19532 0.20498 Eigenvalues --- 0.20747 0.21678 0.21842 0.22013 0.22108 Eigenvalues --- 0.22657 0.22697 0.23106 0.23721 0.23884 Eigenvalues --- 0.24620 0.24833 0.25485 0.26363 0.27571 Eigenvalues --- 0.27767 0.28193 0.29392 0.29941 0.30289 Eigenvalues --- 0.31597 0.32545 0.33653 0.33794 0.33986 Eigenvalues --- 0.34428 0.34603 0.34629 0.34759 0.34877 Eigenvalues --- 0.35183 0.35463 0.35483 0.35542 0.35613 Eigenvalues --- 0.35653 0.35885 0.36198 0.36584 0.36777 Eigenvalues --- 0.37382 0.38074 0.38840 0.39779 0.40884 Eigenvalues --- 0.42146 0.42861 0.43337 0.43870 0.44399 Eigenvalues --- 0.45237 0.46031 0.46109 0.47085 0.47877 Eigenvalues --- 0.47962 0.48661 0.49366 0.49983 0.50592 Eigenvalues --- 0.51986 0.52479 0.53325 0.54608 0.59103 Eigenvalues --- 0.62477 0.66117 1.27146 En-DIIS/RFO-DIIS IScMMF= 0 using points: 172 171 170 169 168 RFO step: Lambda=-9.46560612D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.28262 0.14648 0.39550 0.01741 0.15799 Iteration 1 RMS(Cart)= 0.00001196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24658 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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3.10870 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.910584D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927628 6.677159 2 9 0 -2.007178 10.812290 2.835672 3 9 0 2.411855 9.469679 -0.000258 4 8 0 1.072978 8.393448 4.471026 5 7 0 1.117292 11.169553 5.084525 6 7 0 2.151591 10.906393 5.915086 7 7 0 2.699975 12.550456 4.462619 8 7 0 -0.511367 7.358181 6.486191 9 7 0 3.789796 4.282038 11.978681 10 6 0 3.071512 11.759017 5.503609 11 6 0 1.464413 12.145023 4.227314 12 6 0 -0.104904 10.396106 5.145255 13 6 0 -0.064510 9.169011 4.193342 14 6 0 -1.365194 8.319386 4.372091 15 6 0 -1.373703 7.104175 3.433474 16 6 0 -1.499359 7.859259 5.800292 17 6 0 -2.209259 7.235647 8.040483 18 6 0 -0.890934 7.007118 7.765296 19 6 0 2.997876 4.744383 11.268497 20 6 0 0.109706 6.429037 8.681386 21 6 0 -0.108377 6.398544 10.064207 22 6 0 0.832845 5.843731 10.916366 23 6 0 2.017542 5.316293 10.389656 24 6 0 2.251313 5.349029 9.010574 25 6 0 1.300632 5.902669 8.167353 26 6 0 0.062358 9.652420 2.751274 27 6 0 1.187878 9.325568 1.997018 28 6 0 1.313107 9.799840 0.701461 29 6 0 0.352737 10.600415 0.105761 30 6 0 -0.775798 10.932656 0.846856 31 6 0 -0.899414 10.457766 2.141270 32 1 0 4.042493 11.816299 5.974905 33 1 0 0.795164 12.524378 3.468613 34 1 0 0.904881 7.946713 5.320347 35 1 0 -2.219821 8.956946 4.135776 36 1 0 -2.757770 7.022023 8.945702 37 1 0 -1.011557 6.825680 10.485803 38 1 0 0.658266 5.825594 11.985922 39 1 0 3.170048 4.940548 8.605499 40 1 0 1.475461 5.924338 7.098201 41 1 0 1.961235 8.705590 2.430006 42 1 0 0.485215 10.953992 -0.909459 43 1 0 -1.559164 11.555915 0.432592 44 1 0 -0.946181 11.045184 4.900592 45 1 0 -0.210393 10.061380 6.177543 46 1 0 -0.494476 6.482333 3.614592 47 1 0 -2.270265 6.502751 3.599890 48 1 0 -1.365004 7.426582 2.389900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904075 0.000000 3 F 8.727957 5.419683 0.000000 4 O 4.649237 4.244119 4.789911 0.000000 5 N 5.471770 3.866172 5.515477 2.843432 0.000000 6 N 5.993298 5.175616 6.092879 3.092508 1.352354 7 N 7.660522 5.274985 5.430606 4.464068 2.190559 8 N 2.553187 5.243530 7.421433 2.764564 4.375357 9 N 9.348876 12.642931 13.126512 8.980516 10.104927 10 C 7.268693 5.814402 5.997397 4.048138 2.083765 11 C 6.607256 3.970490 5.091904 3.779806 1.344190 12 C 4.096420 3.020931 5.802469 2.419221 1.447643 13 C 4.035576 2.884024 4.879453 1.404452 2.488580 14 C 2.848903 2.997883 5.891240 2.441303 3.846265 15 C 3.717711 3.809039 5.631747 2.953809 5.045624 16 C 1.733276 4.215122 7.178958 2.944355 4.279864 17 C 1.718020 6.318486 9.539346 4.985440 5.939633 18 C 2.539618 6.326652 8.790702 4.078121 5.342787 19 C 8.191634 11.531808 12.233425 7.951510 9.113776 20 C 3.986087 7.607002 9.482422 4.744885 6.035324 21 C 4.704327 8.679765 10.820208 6.054661 7.004429 22 C 6.078640 9.902016 11.610919 6.935497 7.902890 23 C 6.760641 10.171874 11.196268 6.737304 7.950819 24 C 6.292520 9.279622 9.909623 5.591462 7.111847 25 C 4.975499 7.966982 8.981550 4.463030 6.105531 26 C 5.265179 2.373900 3.622770 2.358795 2.976346 27 C 6.429378 3.622440 2.346912 2.646275 3.596938 28 C 7.599729 4.074827 1.344865 4.030537 4.596271 29 C 7.843492 3.614762 2.351546 4.944188 5.069177 30 C 6.923741 2.342259 3.608190 4.795849 4.647338 31 C 5.599874 1.354631 4.065336 3.685038 3.638199 32 H 8.069184 6.889218 6.623305 4.774471 3.125357 33 H 6.765673 3.344395 4.896728 4.259882 2.133187 34 H 4.127230 4.781760 5.735785 0.974256 3.238430 35 H 2.848821 2.275475 6.230738 3.357447 4.114860 36 H 2.453915 7.229245 10.618203 6.047988 6.864896 37 H 4.432358 8.683826 11.343190 6.555969 7.250865 38 H 6.777356 10.756338 12.650018 7.952328 8.740589 39 H 7.114993 9.724810 9.754330 5.780492 7.443896 40 H 4.914950 7.361386 7.989643 3.627746 5.629872 41 H 6.571684 4.511214 2.587097 2.247710 3.718847 42 H 8.877666 4.500901 2.596492 5.987610 6.031071 43 H 7.363062 2.555090 4.506521 5.765268 5.380814 44 H 4.130911 2.333206 6.146296 3.360541 2.075383 45 H 3.541875 3.867868 6.737323 2.709472 2.045846 46 H 4.208365 4.652259 5.517077 2.615866 5.169964 47 H 3.467286 4.384675 6.609537 3.938387 5.954723 48 H 4.613209 3.474783 4.914445 3.348086 5.237617 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472953 6.431740 0.000000 9 N 9.128690 11.227005 7.624311 0.000000 10 C 1.320052 1.359440 5.759327 9.917041 0.000000 11 C 2.203405 1.321498 5.649786 11.283512 2.088229 12 C 2.438197 3.602022 3.345490 9.962240 3.474992 13 C 3.300606 4.375964 2.955662 9.967431 4.273122 14 C 4.630466 5.868199 2.474338 10.036649 5.726758 15 C 5.748300 6.878660 3.182329 10.375295 6.761135 16 C 4.756852 6.436700 1.302944 8.885052 6.015729 17 C 6.083477 8.071486 2.305141 7.760275 7.401564 18 C 5.280585 7.384504 1.379647 6.862063 6.587621 19 C 8.206435 10.360671 6.482066 1.159855 9.079892 20 C 5.645212 7.872691 2.463315 5.387469 6.875991 21 C 6.530189 8.781267 3.726327 4.831207 7.723045 22 C 7.237571 9.493007 4.871029 3.508698 8.324673 23 C 7.161631 9.377025 5.079540 2.595298 8.154324 24 C 6.362097 8.529111 4.247541 3.509282 7.352514 25 C 5.552845 7.737977 2.868478 4.832040 6.672957 26 C 3.993375 4.276019 4.420667 11.308397 4.590001 27 C 4.333475 4.331920 5.187554 11.482194 4.665398 28 C 5.395313 4.861646 6.538616 12.796712 5.476403 29 C 6.089151 5.319248 7.208927 13.881696 6.153931 30 C 5.852970 5.269917 6.681983 13.747469 6.096723 31 C 4.873560 4.766930 5.351294 12.526092 5.363473 32 H 2.099289 2.151360 6.393267 9.637130 1.080835 33 H 3.231563 2.148728 6.123919 12.219871 3.147817 34 H 3.266146 5.015228 1.926478 8.129329 4.388797 35 H 5.106421 6.101191 3.316522 10.930756 6.141725 36 H 6.955199 8.969314 3.347914 7.718620 8.262424 37 H 6.895591 9.100949 4.065790 5.634873 8.113663 38 H 8.056028 10.295263 5.827857 3.491289 9.113158 39 H 6.623208 8.677277 4.887662 3.492288 7.491526 40 H 5.165054 7.235411 2.525460 5.645563 6.255684 41 H 4.126203 4.411377 4.937804 10.681229 4.472490 42 H 7.025203 6.026033 8.283638 14.884199 6.961640 43 H 6.652016 5.947310 7.440759 14.657176 6.870198 44 H 3.262614 3.968893 4.036976 10.875154 4.124930 45 H 2.522281 4.196035 2.737358 9.113479 3.755937 46 H 5.645020 6.909833 3.002245 9.651646 6.642895 47 H 6.656201 7.875426 3.486576 10.576391 7.732210 48 H 6.074740 6.861072 4.184850 11.331587 6.938866 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345954 1.553555 0.000000 14 C 4.760582 2.549290 1.563840 0.000000 15 C 5.839112 3.921333 2.560260 1.535516 0.000000 16 C 5.442976 2.968025 2.521217 1.506478 2.487523 17 C 7.220672 4.774846 4.810233 3.917146 4.684012 18 C 6.668062 4.355192 4.256244 3.668897 4.359721 19 C 10.329532 8.891755 8.888946 8.909401 9.277225 20 C 7.372007 5.318638 5.261211 4.931406 5.495170 21 C 8.340565 6.338502 6.491877 6.137541 6.787164 22 C 9.211329 7.410075 7.553925 7.334015 7.902610 23 C 9.214769 7.603487 7.587666 7.528118 7.942640 24 C 8.347714 6.779781 6.569705 6.589208 6.879340 25 C 7.383611 5.594603 5.322158 5.229834 5.568240 26 C 3.218310 2.512407 1.526218 2.538097 3.003535 27 C 3.605554 3.567735 2.533145 3.629264 3.682349 28 C 4.237266 4.702510 3.806443 4.778972 4.685025 29 C 4.539696 5.064353 4.351015 5.133805 5.126203 30 C 4.232716 4.383403 3.849071 4.427624 4.658900 31 C 3.575765 3.107889 2.562997 3.125090 3.625095 32 H 3.131873 4.461633 5.200920 6.636301 7.615652 33 H 1.080477 2.854959 3.538751 4.813043 5.838135 34 H 4.374198 2.655155 1.924544 2.488235 3.076053 35 H 4.872966 2.750110 2.166484 1.092115 2.154508 36 H 8.144639 5.732847 5.869253 4.953820 5.683929 37 H 8.578725 6.487790 6.781089 6.303467 7.067111 38 H 10.038977 8.262369 8.510297 8.263402 8.883020 39 H 8.601289 7.243046 6.914434 7.064468 7.216425 40 H 6.851207 5.129158 4.619266 4.608389 4.789569 41 H 3.912397 3.807801 2.725391 3.871173 3.833183 42 H 5.363191 6.108931 5.433869 6.185461 6.094073 43 H 4.887635 5.066480 4.698355 5.102195 5.371933 44 H 2.733845 1.090371 2.190336 2.808000 4.226909 45 H 3.309069 1.090316 2.180518 2.761841 4.198603 46 H 6.023184 4.220464 2.781737 2.169497 1.092031 47 H 6.795346 4.715417 3.510909 2.171546 1.092350 48 H 5.800464 4.242394 2.824844 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734910 6.613676 5.702212 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716936 3.034783 2.503548 3.719592 1.400245 22 C 5.972917 4.411635 3.775464 2.453552 2.420878 23 C 6.316448 5.202727 4.266777 1.435443 2.792172 24 C 5.538474 4.939342 3.764796 2.453807 2.421004 25 C 4.155859 3.756629 2.486849 3.720129 1.399857 26 C 3.866640 6.243138 5.748635 10.259102 6.749716 27 C 4.882234 7.240980 6.555128 10.498747 7.364314 28 C 6.137908 8.534835 7.909163 11.834625 8.745839 29 C 6.585733 8.991401 8.551431 12.880083 9.539434 30 C 5.874168 8.214071 7.955371 12.694327 9.080009 31 C 4.527761 6.848245 6.598236 11.451545 7.747393 32 H 6.811811 8.020809 7.118456 8.895242 7.198225 33 H 5.697798 7.609154 7.193370 11.234698 8.049598 34 H 2.453235 4.195548 3.175778 7.072201 3.772562 35 H 2.120047 4.267285 4.329109 9.790085 5.699087 36 H 3.489722 1.079778 2.208768 6.611389 2.940053 37 H 4.822888 2.753571 2.729218 4.584752 2.161129 38 H 6.859530 5.077148 4.648624 2.675348 3.403678 39 H 6.179920 5.875684 4.633381 2.675758 3.403976 40 H 3.778629 4.023007 2.686494 4.593627 2.150926 41 H 4.904164 7.143613 6.283709 9.740879 6.905839 42 H 7.650926 10.059212 9.629276 13.898752 10.611339 43 H 6.517749 8.773103 8.654861 13.586037 9.854572 44 H 3.356425 5.095768 4.951319 9.788048 6.059547 45 H 2.579358 3.930747 3.508933 8.030022 4.423302 46 H 2.771822 4.805879 4.202489 8.590649 5.102967 47 H 2.697440 4.501081 4.416735 9.468511 5.611710 48 H 3.440354 5.716495 5.412539 10.249800 6.538552 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386121 0.000000 26 C 8.005989 9.042593 8.998312 7.905032 6.702825 27 C 8.679130 9.581441 9.338041 8.132265 7.057052 28 C 10.062329 10.964750 10.698577 9.472661 8.421855 29 C 10.818456 11.820563 11.681268 10.510820 9.378517 30 C 10.293843 11.396488 11.419778 10.343432 9.121514 31 C 8.937336 10.064410 10.147869 9.122149 7.867833 32 H 7.956392 8.389961 8.114218 7.365405 6.877183 33 H 9.046773 10.005073 10.067350 9.182556 8.135151 34 H 5.091928 5.978558 5.818507 4.709418 3.527064 35 H 6.793373 8.061469 8.385739 7.534704 6.162452 36 H 2.942629 4.261972 5.272392 5.281479 4.281286 37 H 1.084400 2.133407 3.385695 3.873386 3.401967 38 H 2.146858 1.083863 2.157564 3.408462 3.872990 39 H 3.873196 3.408571 2.157005 1.083981 2.147641 40 H 3.395675 3.872704 3.390760 2.142451 1.083569 41 H 8.239344 9.026728 8.651390 7.392870 6.419495 42 H 11.896462 12.887426 12.720128 11.530037 10.419658 43 H 11.021400 12.176217 12.282867 11.252863 9.998207 44 H 6.996864 8.149208 8.469573 7.717648 6.493486 45 H 5.341622 6.429101 6.724688 6.024309 4.851537 46 H 6.461705 7.448859 7.319247 6.159574 4.928088 47 H 6.817039 7.974611 8.117505 7.145015 5.828647 48 H 7.844168 8.946317 8.938179 7.824788 6.542698 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443014 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384308 32 H 5.560183 5.493282 6.270954 7.038432 7.091801 33 H 3.049544 3.542908 3.917717 3.899506 3.446029 34 H 3.196782 3.609134 4.993480 5.876981 5.634950 35 H 2.758418 4.040122 4.998657 5.055696 4.099467 36 H 7.296784 8.316169 9.604990 10.031186 9.209374 37 H 8.304619 9.118467 10.487281 11.129025 10.480084 38 H 10.013912 10.597572 11.981758 12.807439 12.337643 39 H 8.132123 8.174927 9.462282 10.593247 10.567479 40 H 5.898409 6.137845 7.480920 8.486484 8.320501 41 H 2.146027 1.081634 2.146001 3.402901 3.867498 42 H 3.908179 3.404864 2.147681 1.083161 2.162233 43 H 3.410119 3.868864 3.377282 2.162213 1.083387 44 H 2.752546 3.992747 4.928283 4.987526 4.058876 45 H 3.461353 4.469158 5.690074 6.121619 5.430933 46 H 3.332392 3.678431 4.770697 5.476154 5.248322 47 H 4.010199 4.743021 5.666767 5.989985 5.425559 48 H 2.668766 3.205887 3.956698 4.270964 3.875655 31 32 33 34 35 31 C 0.000000 32 H 6.400376 0.000000 33 H 2.984011 4.162694 0.000000 34 H 4.434794 5.024615 4.939228 0.000000 35 H 2.823825 7.125649 4.718242 3.491066 0.000000 36 H 7.845898 8.834834 8.538018 5.235767 5.212361 37 H 9.101421 8.414149 9.218479 5.622401 6.806251 38 H 10.990931 9.136403 10.836836 6.999276 8.928245 39 H 9.422658 7.413309 9.462672 4.996022 8.072210 40 H 7.124827 6.524312 7.562886 2.752513 5.623859 41 H 3.367017 5.155041 4.125720 3.169519 4.522617 42 H 3.386795 7.796939 4.661511 6.930391 6.062986 43 H 2.135598 7.884389 3.962096 6.556523 4.572162 44 H 2.821544 5.160971 2.696453 3.633614 2.562780 45 H 4.113803 4.605197 3.796816 2.539771 3.070243 46 H 4.258958 7.389611 6.179870 2.648057 3.061398 47 H 4.432714 8.586349 6.758260 3.889286 2.512528 48 H 3.076795 7.833447 5.640697 3.743051 2.474027 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.726910 2.457404 0.000000 39 H 6.291843 4.957326 4.303442 0.000000 40 H 4.747464 4.298084 4.956549 2.472128 0.000000 41 H 8.219350 8.790190 10.065170 7.333041 5.455583 42 H 11.095113 12.212096 13.878806 11.571701 9.507924 43 H 9.719355 11.123940 13.085603 11.529307 9.238719 44 H 5.985867 7.000220 8.945405 8.242346 6.075928 45 H 4.836271 5.447267 7.241113 6.598884 4.561231 46 H 5.816743 6.899189 8.475806 6.380830 4.040735 47 H 5.393052 7.007456 8.908444 7.556031 5.157829 48 H 6.714314 8.125864 9.936822 8.085836 5.700270 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475552 5.984471 4.538680 0.000000 45 H 4.538521 7.176784 6.087469 1.771965 0.000000 46 H 3.518045 6.436037 6.082755 4.762084 4.411235 47 H 4.911896 6.909446 6.005989 4.907008 4.852959 48 H 3.563894 5.172204 4.573853 4.424169 4.756209 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319164 0.0729739 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4793113923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4368552460 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000006 0.000002 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3673 3583. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2932 913. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001840 0.000001331 2 9 0.000000352 0.000001942 0.000001322 3 9 -0.000001535 -0.000000506 -0.000000704 4 8 -0.000000409 -0.000000352 -0.000000477 5 7 0.000001580 -0.000000379 0.000000057 6 7 0.000001553 -0.000001065 -0.000000349 7 7 0.000002316 -0.000001197 -0.000000340 8 7 -0.000000491 0.000000425 0.000000312 9 7 -0.000000084 -0.000003227 -0.000001856 10 6 0.000002154 -0.000001841 -0.000000505 11 6 0.000001577 -0.000000635 -0.000000002 12 6 0.000001152 0.000000209 0.000000403 13 6 -0.000000140 0.000000551 0.000000239 14 6 -0.000000832 0.000001151 0.000000515 15 6 -0.000001642 0.000001413 0.000000514 16 6 0.000000017 0.000001094 0.000000654 17 6 0.000000151 0.000001207 0.000000699 18 6 0.000000164 0.000000537 0.000000190 19 6 -0.000000040 -0.000002495 -0.000001585 20 6 -0.000000079 -0.000000190 -0.000000181 21 6 0.000000454 -0.000000441 -0.000000313 22 6 0.000000367 -0.000001138 -0.000000486 23 6 -0.000000090 -0.000001736 -0.000001139 24 6 -0.000000541 -0.000001717 -0.000001339 25 6 -0.000000620 -0.000000843 -0.000000721 26 6 -0.000000330 0.000000389 0.000000357 27 6 -0.000000864 0.000000083 -0.000000360 28 6 -0.000001302 0.000000091 -0.000000112 29 6 -0.000000791 0.000000634 0.000000371 30 6 -0.000000146 0.000001382 0.000000470 31 6 -0.000000117 0.000001210 0.000000865 32 1 0.000002270 -0.000002425 -0.000001040 33 1 0.000001738 -0.000000003 0.000000366 34 1 -0.000000409 -0.000000378 -0.000000172 35 1 -0.000000238 0.000001708 0.000001088 36 1 0.000000398 0.000001418 0.000000947 37 1 0.000000989 0.000000040 0.000000323 38 1 0.000000881 -0.000001170 -0.000000532 39 1 -0.000001003 -0.000002208 -0.000001602 40 1 -0.000000975 -0.000000927 -0.000000772 41 1 -0.000001028 -0.000000623 -0.000000576 42 1 -0.000000999 0.000000809 0.000000351 43 1 -0.000000082 0.000001899 0.000001206 44 1 0.000001389 0.000000913 0.000000877 45 1 0.000001238 0.000000294 0.000000385 46 1 -0.000002014 0.000000754 0.000000028 47 1 -0.000002015 0.000001939 0.000000750 48 1 -0.000001914 0.000001564 0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003227 RMS 0.000001078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000484 RMS 0.000000115 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 DE= -6.82D-12 DEPred=-1.91D-11 R= 3.57D-01 Trust test= 3.57D-01 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00006 0.00114 0.00240 0.00348 0.00381 Eigenvalues --- 0.00534 0.00747 0.00988 0.01371 0.01430 Eigenvalues --- 0.01511 0.01678 0.01772 0.01820 0.01873 Eigenvalues --- 0.01939 0.02035 0.02066 0.02095 0.02162 Eigenvalues --- 0.02175 0.02190 0.02226 0.02305 0.02333 Eigenvalues --- 0.02382 0.02437 0.02576 0.02742 0.02788 Eigenvalues --- 0.02926 0.03352 0.03672 0.04372 0.04470 Eigenvalues --- 0.04874 0.04960 0.05305 0.05312 0.05488 Eigenvalues --- 0.05708 0.06007 0.06463 0.06766 0.07088 Eigenvalues --- 0.07861 0.08211 0.08513 0.08795 0.10809 Eigenvalues --- 0.11973 0.12851 0.13397 0.13568 0.14181 Eigenvalues --- 0.14521 0.14649 0.15178 0.15267 0.15632 Eigenvalues --- 0.15696 0.15821 0.15995 0.16032 0.16502 Eigenvalues --- 0.17297 0.17719 0.18195 0.18779 0.19842 Eigenvalues --- 0.20356 0.21502 0.21872 0.22127 0.22307 Eigenvalues --- 0.22494 0.22605 0.23000 0.23338 0.23780 Eigenvalues --- 0.24269 0.24668 0.25729 0.25913 0.27120 Eigenvalues --- 0.27854 0.28262 0.28813 0.29751 0.30427 Eigenvalues --- 0.30768 0.32117 0.33066 0.33573 0.34105 Eigenvalues --- 0.34419 0.34465 0.34674 0.34749 0.35092 Eigenvalues --- 0.35195 0.35320 0.35494 0.35511 0.35600 Eigenvalues --- 0.35704 0.35887 0.35964 0.36156 0.36699 Eigenvalues --- 0.37357 0.37751 0.39489 0.40774 0.41126 Eigenvalues --- 0.41719 0.41902 0.43567 0.44045 0.44459 Eigenvalues --- 0.45088 0.45315 0.45910 0.46369 0.47467 Eigenvalues --- 0.48192 0.48775 0.49297 0.50126 0.50590 Eigenvalues --- 0.50905 0.52933 0.53431 0.53469 0.60315 Eigenvalues --- 0.61145 0.67546 1.26838 Eigenvalue 1 is 6.42D-05 Eigenvector: D36 D37 D5 D62 D66 1 -0.18353 -0.18015 0.17892 0.17599 0.17322 D13 D60 D64 D61 D46 1 -0.17173 0.16488 0.16406 0.16179 0.15756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 173 172 171 170 169 RFO step: Lambda=-8.18208246D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.23550 0.44557 0.21976 0.06328 0.03589 Iteration 1 RMS(Cart)= 0.00009524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00001 0.00001 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54142 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 -0.00001 -0.00001 1.84107 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 -0.00001 -0.00001 2.60714 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19180 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00001 0.00001 2.06381 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00001 0.00001 2.06425 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 -0.00001 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00001 0.00001 2.71261 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 -0.00001 -0.00001 2.64534 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 -0.00001 -0.00001 2.64501 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 -0.00001 -0.00001 2.64398 R40 2.61939 0.00000 0.00000 0.00001 0.00001 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00001 0.00001 2.63596 R45 2.61786 0.00000 0.00000 -0.00001 -0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 -0.00001 -0.00001 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04687 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00003 0.00003 1.86070 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11294 0.00000 0.00000 -0.00001 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00001 0.00001 2.25558 A6 1.78836 0.00000 0.00000 0.00001 0.00001 1.78837 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00001 0.00001 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00001 0.00001 2.12277 A11 2.15145 0.00000 0.00000 -0.00001 -0.00001 2.15144 A12 1.92894 0.00000 0.00000 0.00001 0.00001 1.92895 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 -0.00001 -0.00001 1.86023 A18 1.93132 0.00000 0.00000 0.00001 0.00001 1.93133 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00001 0.00001 1.89711 A21 1.91356 0.00000 0.00000 0.00001 0.00001 1.91357 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 -0.00001 -0.00001 1.86962 A24 1.91502 0.00000 0.00000 -0.00001 -0.00001 1.91501 A25 1.90809 0.00000 0.00000 0.00003 0.00003 1.90811 A26 1.92753 0.00000 0.00000 -0.00002 -0.00002 1.92752 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88488 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00001 0.00001 1.90224 A32 1.88994 0.00000 0.00000 0.00001 0.00001 1.88995 A33 1.92283 0.00000 0.00000 0.00001 0.00001 1.92284 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00001 0.00001 2.14637 A41 2.15196 0.00000 0.00000 -0.00001 0.00000 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 -0.00001 -0.00001 2.08174 A47 2.20844 0.00000 0.00000 0.00001 0.00001 2.20845 A48 2.11337 0.00000 0.00000 0.00001 0.00001 2.11338 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07939 0.00000 0.00000 -0.00001 -0.00001 2.07938 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10027 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00001 0.00001 2.09924 A56 2.09597 0.00000 0.00000 -0.00001 -0.00001 2.09596 A57 2.09185 0.00000 0.00000 0.00002 0.00002 2.09186 A58 2.09287 0.00000 0.00000 -0.00001 -0.00001 2.09286 A59 2.09846 0.00000 0.00000 -0.00001 -0.00001 2.09845 A60 2.08790 0.00000 0.00000 0.00001 0.00001 2.08790 A61 2.09570 0.00000 0.00000 -0.00001 -0.00001 2.09569 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09959 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00001 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00001 0.00001 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08326 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00001 0.00001 2.05170 A83 2.14768 0.00000 0.00000 -0.00001 -0.00001 2.14766 A84 3.14149 0.00000 0.00000 -0.00001 -0.00001 3.14148 A85 3.14191 0.00000 0.00000 0.00001 0.00001 3.14191 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12763 0.00000 0.00000 -0.00001 -0.00001 3.12762 D3 0.00807 0.00000 0.00000 0.00001 0.00001 0.00808 D4 -3.11308 0.00000 0.00000 0.00001 0.00001 -3.11307 D5 1.26405 0.00000 0.00000 -0.00004 -0.00004 1.26401 D6 -0.84941 0.00000 0.00000 -0.00003 -0.00003 -0.84944 D7 -2.95042 0.00000 0.00000 0.00000 -0.00001 -2.95043 D8 0.00509 0.00000 0.00000 0.00000 0.00000 0.00509 D9 3.08665 0.00000 0.00000 -0.00003 -0.00003 3.08662 D10 -0.00610 0.00000 0.00000 0.00001 0.00001 -0.00610 D11 -3.14019 0.00000 0.00000 0.00002 0.00002 -3.14017 D12 -3.08129 0.00000 0.00000 0.00004 0.00004 -3.08125 D13 0.06780 0.00000 0.00000 0.00006 0.00005 0.06786 D14 -1.58285 0.00000 0.00001 -0.00002 -0.00002 -1.58286 D15 2.55871 0.00000 0.00001 -0.00003 -0.00003 2.55868 D16 0.51499 0.00000 0.00001 -0.00003 -0.00003 0.51496 D17 1.48571 0.00000 0.00001 -0.00006 -0.00005 1.48565 D18 -0.65593 0.00000 0.00001 -0.00007 -0.00006 -0.65599 D19 -2.69965 0.00000 0.00001 -0.00007 -0.00006 -2.69971 D20 -0.00262 0.00000 0.00000 -0.00001 -0.00001 -0.00263 D21 3.13200 0.00000 0.00000 0.00002 0.00002 3.13201 D22 -0.00086 0.00000 0.00000 0.00001 0.00001 -0.00085 D23 -3.13535 0.00000 0.00000 -0.00001 -0.00001 -3.13537 D24 0.00414 0.00000 0.00000 -0.00001 -0.00001 0.00412 D25 3.13788 0.00000 0.00000 -0.00003 -0.00002 3.13785 D26 -0.00852 0.00000 0.00000 0.00000 0.00000 -0.00852 D27 -3.13585 0.00000 0.00000 0.00001 0.00001 -3.13584 D28 0.01515 0.00000 0.00000 0.00001 0.00001 0.01516 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95246 0.00000 0.00000 0.00003 0.00003 0.95248 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0.00000 -0.00001 -0.00001 -3.13852 D50 2.04341 0.00000 0.00000 0.00002 0.00002 2.04343 D51 -1.06627 0.00000 0.00000 0.00002 0.00002 -1.06625 D52 -2.13107 0.00000 0.00000 0.00001 0.00000 -2.13106 D53 1.04244 0.00000 0.00000 0.00001 0.00001 1.04244 D54 1.00701 0.00000 0.00000 -0.00005 -0.00004 1.00696 D55 3.10349 0.00000 0.00000 -0.00005 -0.00004 3.10345 D56 -1.08917 0.00000 0.00000 -0.00005 -0.00004 -1.08921 D57 -1.13158 0.00000 0.00000 -0.00004 -0.00004 -1.13162 D58 0.96490 0.00000 0.00000 -0.00004 -0.00004 0.96486 D59 3.05543 0.00000 0.00000 -0.00004 -0.00004 3.05539 D60 3.08497 0.00000 0.00001 -0.00006 -0.00005 3.08492 D61 -1.10174 0.00000 0.00001 -0.00006 -0.00005 -1.10179 D62 0.98879 0.00000 0.00001 -0.00006 -0.00005 0.98874 D63 2.36966 0.00000 0.00001 -0.00003 -0.00003 2.36964 D64 -0.78750 0.00000 0.00000 -0.00004 -0.00004 -0.78754 D65 -1.76460 0.00000 0.00001 -0.00004 -0.00003 -1.76463 D66 1.36143 0.00000 0.00000 -0.00004 -0.00004 1.36139 D67 0.30963 0.00000 0.00001 -0.00002 -0.00002 0.30962 D68 -2.84753 0.00000 0.00000 -0.00003 -0.00003 -2.84756 D69 -0.01466 0.00000 0.00000 -0.00001 -0.00001 -0.01467 D70 3.13764 0.00000 0.00000 -0.00001 0.00000 3.13763 D71 3.10443 0.00000 0.00000 -0.00001 -0.00001 3.10442 D72 -0.02645 0.00000 0.00000 -0.00001 -0.00001 -0.02646 D73 2.83197 0.00000 0.00001 0.00002 0.00003 2.83199 D74 -0.30741 0.00000 0.00001 0.00002 0.00003 -0.30739 D75 -0.32082 0.00000 0.00000 0.00002 0.00002 -0.32080 D76 2.82298 0.00000 0.00000 0.00002 0.00002 2.82300 D77 3.13257 0.00000 0.00000 0.00002 0.00002 3.13259 D78 -0.02757 0.00000 0.00000 0.00001 0.00001 -0.02756 D79 -0.01122 0.00000 0.00000 0.00002 0.00002 -0.01120 D80 3.11183 0.00000 0.00000 0.00001 0.00001 3.11183 D81 -3.13622 0.00000 0.00000 -0.00002 -0.00001 -3.13623 D82 -0.00112 0.00000 0.00000 -0.00001 0.00000 -0.00112 D83 0.00755 0.00000 0.00000 -0.00002 -0.00001 0.00753 D84 -3.14054 0.00000 0.00000 -0.00001 -0.00001 -3.14055 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13920 0.00000 0.00000 -0.00002 -0.00002 3.13918 D87 -3.11601 0.00000 0.00000 0.00001 0.00001 -3.11601 D88 0.01591 0.00000 0.00000 -0.00001 -0.00001 0.01590 D89 3.13799 0.00000 0.00000 -0.00003 -0.00002 3.13797 D90 0.00041 0.00000 0.00000 -0.00002 -0.00001 0.00040 D91 0.00604 0.00000 0.00000 -0.00001 0.00000 0.00604 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14159 0.00000 0.00000 0.00003 0.00003 -3.14157 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00402 0.00000 0.00000 0.00002 0.00002 -0.00401 D96 3.14073 0.00000 0.00000 -0.00001 -0.00001 3.14072 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13509 0.00000 0.00000 -0.00001 -0.00001 -3.13510 D99 3.13841 0.00000 0.00000 0.00002 0.00002 3.13844 D100 0.00334 0.00000 0.00000 0.00001 0.00001 0.00335 D101 -3.10964 0.00000 0.00000 -0.00001 -0.00001 -3.10965 D102 0.02718 0.00000 0.00000 -0.00002 -0.00001 0.02716 D103 0.00175 0.00000 0.00000 -0.00001 -0.00001 0.00174 D104 3.13857 0.00000 0.00000 -0.00002 -0.00002 3.13855 D105 -0.02217 0.00000 0.00000 0.00001 0.00001 -0.02216 D106 3.10870 0.00000 0.00000 0.00001 0.00001 3.10871 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00194 0.00000 0.00000 0.00001 0.00001 -0.00192 D109 3.13918 0.00000 0.00000 0.00002 0.00002 3.13920 D110 -0.00042 0.00000 0.00000 0.00000 0.00001 -0.00042 D111 0.00240 0.00000 0.00000 0.00002 0.00002 0.00242 D112 -3.13721 0.00000 0.00000 0.00001 0.00001 -3.13720 D113 -3.14043 0.00000 0.00000 -0.00001 -0.00001 -3.14044 D114 0.00061 0.00000 0.00000 -0.00002 -0.00002 0.00059 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 -0.00001 -0.00001 3.14020 D117 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14035 0.00000 0.00000 0.00000 0.00001 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000421 0.000006 NO RMS Displacement 0.000095 0.000004 NO Predicted change in Energy=-2.539961D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992914 7.927729 6.677210 2 9 0 -2.007148 10.812293 2.835618 3 9 0 2.411915 9.469492 -0.000179 4 8 0 1.072970 8.393503 4.471120 5 7 0 1.117228 11.169659 5.084538 6 7 0 2.151511 10.906553 5.915137 7 7 0 2.699929 12.550530 4.462586 8 7 0 -0.511399 7.358200 6.486214 9 7 0 3.789888 4.281953 11.978520 10 6 0 3.071441 11.759155 5.503635 11 6 0 1.464372 12.145083 4.227284 12 6 0 -0.104950 10.396179 5.145268 13 6 0 -0.064511 9.169064 4.193389 14 6 0 -1.365203 8.319447 4.372127 15 6 0 -1.373710 7.104236 3.433513 16 6 0 -1.499378 7.859321 5.800328 17 6 0 -2.209275 7.235697 8.040515 18 6 0 -0.890961 7.007135 7.765314 19 6 0 2.997942 4.744304 11.268373 20 6 0 0.109683 6.429014 8.681373 21 6 0 -0.108369 6.398471 10.064198 22 6 0 0.832873 5.843634 10.916321 23 6 0 2.017560 5.316219 10.389577 24 6 0 2.251290 5.348986 9.010493 25 6 0 1.300591 5.902653 8.167304 26 6 0 0.062384 9.652402 2.751303 27 6 0 1.187919 9.325510 1.997085 28 6 0 1.313165 9.799707 0.701506 29 6 0 0.352809 10.600246 0.105744 30 6 0 -0.775736 10.932538 0.846803 31 6 0 -0.899382 10.457725 2.141244 32 1 0 4.042418 11.816461 5.974934 33 1 0 0.795135 12.524405 3.468559 34 1 0 0.904887 7.946801 5.320457 35 1 0 -2.219819 8.957024 4.135799 36 1 0 -2.757783 7.022070 8.945733 37 1 0 -1.011540 6.825594 10.485826 38 1 0 0.658332 5.825474 11.985883 39 1 0 3.170022 4.940525 8.605392 40 1 0 1.475396 5.924354 7.098149 41 1 0 1.961272 8.705563 2.430124 42 1 0 0.485306 10.953769 -0.909489 43 1 0 -1.559087 11.555783 0.432491 44 1 0 -0.946239 11.045237 4.900585 45 1 0 -0.210427 10.061472 6.177561 46 1 0 -0.494467 6.482406 3.614609 47 1 0 -2.270257 6.502790 3.599947 48 1 0 -1.365043 7.426643 2.389940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904108 0.000000 3 F 8.727929 5.419685 0.000000 4 O 4.649214 4.244119 4.789890 0.000000 5 N 5.471743 3.866145 5.515535 2.843463 0.000000 6 N 5.993267 5.175593 6.092940 3.092548 1.352354 7 N 7.660503 5.274948 5.430656 4.464072 2.190565 8 N 2.553186 5.243555 7.421362 2.764540 4.375424 9 N 9.348902 12.642928 13.126257 8.980398 10.104979 10 C 7.268666 5.814373 5.997458 4.048159 2.083770 11 C 6.607239 3.970456 5.091961 3.779815 1.344190 12 C 4.096392 3.020926 5.802498 2.419231 1.447645 13 C 4.035570 2.884022 4.879442 1.404455 2.488580 14 C 2.848910 2.997872 5.891205 2.441306 3.846258 15 C 3.717732 3.808990 5.631664 2.953825 5.045623 16 C 1.733277 4.215137 7.178911 2.944337 4.279873 17 C 1.718022 6.318532 9.539288 4.985402 5.939653 18 C 2.539620 6.326690 8.790624 4.078082 5.342844 19 C 8.191661 11.531815 12.233196 7.951403 9.113840 20 C 3.986091 7.607033 9.482306 4.744825 6.035402 21 C 4.704351 8.679836 10.820106 6.054605 7.004523 22 C 6.078665 9.902074 11.610780 6.935423 7.902980 23 C 6.760658 10.171893 11.196081 6.737214 7.950899 24 C 6.292519 9.279606 9.909419 5.591370 7.111923 25 C 4.975490 7.966969 8.981379 4.462950 6.105606 26 C 5.265176 2.373904 3.622763 2.358788 2.976364 27 C 6.429364 3.622446 2.346905 2.646262 3.596977 28 C 7.599714 4.074830 1.344863 4.030521 4.596317 29 C 7.843492 3.614771 2.351540 4.944173 5.069216 30 C 6.923756 2.342268 3.608186 4.795841 4.647358 31 C 5.599887 1.354629 4.065340 3.685038 3.638206 32 H 8.069159 6.889188 6.623351 4.774487 3.125364 33 H 6.765662 3.344359 4.896797 4.259891 2.133183 34 H 4.127226 4.781780 5.735756 0.974253 3.238450 35 H 2.848841 2.275461 6.230723 3.357448 4.114819 36 H 2.453916 7.229298 10.618146 6.047947 6.864913 37 H 4.432392 8.683933 11.343128 6.555929 7.250963 38 H 6.777395 10.756417 12.649886 7.952255 8.740679 39 H 7.114987 9.724764 9.754083 5.780388 7.443956 40 H 4.914925 7.361334 7.989452 3.627661 5.629932 41 H 6.571661 4.511219 2.587091 2.247694 3.718883 42 H 8.877665 4.500908 2.596487 5.987593 6.031111 43 H 7.363093 2.555103 4.506514 5.765263 5.380826 44 H 4.130875 2.333213 6.146354 3.360557 2.075383 45 H 3.541855 3.867884 6.737329 2.709459 2.045836 46 H 4.208411 4.652198 5.516923 2.615868 5.169970 47 H 3.467309 4.384660 6.609461 3.938389 5.954723 48 H 4.613213 3.474701 4.914399 3.348139 5.237622 6 7 8 9 10 6 N 0.000000 7 N 2.261266 0.000000 8 N 4.473033 6.431795 0.000000 9 N 9.128758 11.227050 7.624290 0.000000 10 C 1.320052 1.359440 5.759393 9.917100 0.000000 11 C 2.203398 1.321498 5.649839 11.283550 2.088225 12 C 2.438195 3.602031 3.345542 9.962272 3.474995 13 C 3.300611 4.375947 2.955670 9.967373 4.273115 14 C 4.630472 5.868181 2.474336 10.036610 5.726755 15 C 5.748326 6.878637 3.182304 10.375219 6.761142 16 C 4.756868 6.436706 1.302944 8.885041 6.015740 17 C 6.083491 8.071512 2.305134 7.760312 7.401581 18 C 5.280649 7.384560 1.379642 6.862075 6.587679 19 C 8.206515 10.360729 6.482050 1.159852 9.079963 20 C 5.645306 7.872769 2.463301 5.387482 6.876077 21 C 6.530281 8.781368 3.726323 4.831220 7.723139 22 C 7.237665 9.493105 4.871020 3.508710 8.324767 23 C 7.161731 9.377105 5.079524 2.595302 8.154418 24 C 6.362212 8.529183 4.247514 3.509278 7.352617 25 C 5.552958 7.738046 2.868448 4.832042 6.673056 26 C 3.993393 4.276012 4.420650 11.308295 4.590007 27 C 4.333513 4.331931 5.187511 11.482019 4.665424 28 C 5.395357 4.861673 6.538565 12.796516 5.476442 29 C 6.089186 5.319272 7.208891 13.881540 6.153962 30 C 5.852987 5.269918 6.681970 13.747376 6.096733 31 C 4.873567 4.766917 5.351294 12.526029 5.363472 32 H 2.099295 2.151355 6.393336 9.637201 1.080835 33 H 3.231554 2.148723 6.123965 12.219902 3.147810 34 H 3.266167 5.015221 1.926475 8.129215 4.388799 35 H 5.106391 6.101147 3.316532 10.930743 6.141690 36 H 6.955206 8.969343 3.347904 7.718681 8.262438 37 H 6.895674 9.101061 4.065797 5.634887 8.113753 38 H 8.056110 10.295363 5.827854 3.491297 9.113244 39 H 6.623317 8.677327 4.887630 3.492269 7.491618 40 H 5.165168 7.235460 2.525418 5.645562 6.255777 41 H 4.126241 4.411381 4.937748 10.681013 4.472513 42 H 7.025239 6.026060 8.283596 14.884025 6.961674 43 H 6.652025 5.947303 7.440760 14.657112 6.870200 44 H 3.262607 3.968916 4.037021 10.875205 4.124937 45 H 2.522256 4.196037 2.737430 9.113533 3.755924 46 H 5.645060 6.909802 3.002236 9.651565 6.642907 47 H 6.656220 7.875409 3.486523 10.576293 7.732215 48 H 6.074778 6.861055 4.184836 11.331516 6.938887 11 12 13 14 15 11 C 0.000000 12 C 2.522723 0.000000 13 C 3.345941 1.553551 0.000000 14 C 4.760564 2.549275 1.563841 0.000000 15 C 5.839085 3.921319 2.560259 1.535515 0.000000 16 C 5.442981 2.968027 2.521215 1.506478 2.487521 17 C 7.220698 4.774860 4.810229 3.917147 4.684007 18 C 6.668115 4.355235 4.256243 3.668894 4.359698 19 C 10.329583 8.891796 8.888898 8.909370 9.277156 20 C 7.372078 5.318694 5.261199 4.931391 5.495126 21 C 8.340661 6.338577 6.491880 6.137544 6.787133 22 C 9.211420 7.410144 7.553913 7.334007 7.902565 23 C 9.214839 7.603540 7.587633 7.528091 7.942577 24 C 8.347769 6.779822 6.569659 6.589165 6.879260 25 C 7.383666 5.594643 5.322119 5.229792 5.568165 26 C 3.218314 2.512423 1.526214 2.538079 3.003486 27 C 3.605579 3.567758 2.533142 3.629246 3.682299 28 C 4.237306 4.702536 3.806435 4.778942 4.684947 29 C 4.539734 5.064384 4.351008 5.133774 5.126110 30 C 4.232730 4.383428 3.849067 4.427599 4.658813 31 C 3.575762 3.107904 2.562997 3.125070 3.625029 32 H 3.131868 4.461637 5.200912 6.636299 7.615663 33 H 1.080475 2.854970 3.538740 4.813021 5.838095 34 H 4.374200 2.655167 1.924563 2.488274 3.076114 35 H 4.872920 2.750067 2.166479 1.092119 2.154514 36 H 8.144668 5.732859 5.869249 4.953821 5.683923 37 H 8.578837 6.487877 6.781112 6.303490 7.067101 38 H 10.039075 8.262443 8.510292 8.263406 8.882987 39 H 8.601321 7.243069 6.914370 7.064411 7.216334 40 H 6.851238 5.129177 4.619209 4.608326 4.789476 41 H 3.912415 3.807816 2.725387 3.871163 3.833164 42 H 5.363230 6.108960 5.433860 6.185428 6.093974 43 H 4.887641 5.066504 4.698354 5.102175 5.371849 44 H 2.733870 1.090374 2.190342 2.807976 4.226880 45 H 3.309074 1.090314 2.180510 2.761838 4.198603 46 H 6.023150 4.220457 2.781723 2.169501 1.092033 47 H 6.795328 4.715406 3.510913 2.171550 1.092353 48 H 5.800439 4.242382 2.824861 2.173975 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431316 0.000000 18 C 2.226558 1.365990 0.000000 19 C 7.734902 6.613713 5.702226 0.000000 20 C 3.596564 2.537518 1.474678 4.227630 0.000000 21 C 4.716945 3.034805 2.503556 3.719606 1.400244 22 C 5.972920 4.411662 3.775472 2.453566 2.420882 23 C 6.316440 5.202750 4.266784 1.435450 2.792180 24 C 5.538451 4.939349 3.764793 2.453803 2.421004 25 C 4.155833 3.756626 2.486841 3.720134 1.399852 26 C 3.866626 6.243129 5.748617 10.259015 6.749681 27 C 4.882206 7.240946 6.555080 10.498591 7.364237 28 C 6.137873 8.534799 7.909109 11.834452 8.745754 29 C 6.585708 8.991388 8.551398 12.879947 9.539376 30 C 5.874158 8.214084 7.955367 12.694250 9.079988 31 C 4.527758 6.848261 6.598242 11.451497 7.747387 32 H 6.811824 8.020829 7.118519 8.895326 7.198320 33 H 5.697802 7.609185 7.193420 11.234741 8.049662 34 H 2.453247 4.195520 3.175746 7.072097 3.772503 35 H 2.120058 4.267305 4.329123 9.790079 5.699093 36 H 3.489720 1.079777 2.208764 6.611448 2.940062 37 H 4.822911 2.753597 2.729228 4.584767 2.161126 38 H 6.859543 5.077187 4.648638 2.675355 3.403684 39 H 6.179890 5.875690 4.633378 2.675739 3.403975 40 H 3.778586 4.022993 2.686479 4.593629 2.150919 41 H 4.904131 7.143561 6.283641 9.740682 6.905735 42 H 7.650898 10.059195 9.629239 13.898601 10.611274 43 H 6.517751 8.773136 8.654876 13.585988 9.854572 44 H 3.356421 5.095784 4.951363 9.788107 6.059607 45 H 2.579374 3.930775 3.508996 8.030084 4.423380 46 H 2.771842 4.805899 4.202487 8.590577 5.102935 47 H 2.697426 4.501058 4.416685 9.468418 5.611635 48 H 3.440350 5.716484 5.412521 10.249739 6.538517 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407637 1.399681 0.000000 24 C 2.789212 2.426678 1.399134 0.000000 25 C 2.414376 2.789146 2.407580 1.386125 0.000000 26 C 8.005976 9.042559 8.998245 7.904944 6.702749 27 C 8.679069 9.581352 9.337914 8.132121 7.056930 28 C 10.062265 10.964655 10.698437 9.472500 8.421718 29 C 10.818429 11.820507 11.681162 10.510685 9.378402 30 C 10.293858 11.396481 11.419723 10.343344 9.121438 31 C 8.937362 10.064418 10.147838 9.122090 7.867780 32 H 7.956490 8.390063 8.114325 7.365528 6.877299 33 H 9.046870 10.005163 10.067411 9.182595 8.135189 34 H 5.091865 5.978477 5.818417 4.709332 3.526990 35 H 6.793404 8.061490 8.385737 7.534679 6.162427 36 H 2.942658 4.262012 5.272429 5.281498 4.281291 37 H 1.084399 2.133409 3.385694 3.873376 3.401957 38 H 2.146865 1.083862 2.157553 3.408446 3.872983 39 H 3.873186 3.408557 2.156995 1.083981 2.147645 40 H 3.395665 3.872698 3.390762 2.142456 1.083568 41 H 8.239246 9.026598 8.651226 7.392697 6.419349 42 H 11.896428 12.887361 12.720011 11.529889 10.419532 43 H 11.021444 12.176240 12.282838 11.252795 9.998148 44 H 6.996954 8.149294 8.469639 7.717694 6.493526 45 H 5.341717 6.429189 6.724762 6.024373 4.851600 46 H 6.461681 7.448817 7.319185 6.159496 4.928021 47 H 6.816977 7.974537 8.117413 7.144904 5.828540 48 H 7.844145 8.946280 8.938125 7.824720 6.542636 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405789 1.385307 0.000000 29 C 2.825197 2.428894 1.384946 0.000000 30 C 2.443014 2.785969 2.380740 1.390396 0.000000 31 C 1.394887 2.378973 2.720514 2.394066 1.384310 32 H 5.560181 5.493295 6.270978 7.038450 7.091802 33 H 3.049554 3.542943 3.917769 3.899559 3.446054 34 H 3.196786 3.609121 4.993462 5.876971 5.634954 35 H 2.758411 4.040118 4.998646 5.055683 4.099454 36 H 7.296777 8.316136 9.604956 10.031178 9.209395 37 H 8.304637 9.118439 10.487255 11.129041 10.480141 38 H 10.013890 10.597491 11.981674 12.807400 12.337657 39 H 8.132008 8.174751 9.462082 10.593070 10.567352 40 H 5.898306 6.137701 7.480757 8.486336 8.320387 41 H 2.146028 1.081635 2.146000 3.402898 3.867497 42 H 3.908174 3.404859 2.147677 1.083159 2.162230 43 H 3.410120 3.868864 3.377277 2.162212 1.083387 44 H 2.752584 3.992794 4.928338 4.987589 4.058931 45 H 3.461359 4.469160 5.690082 6.121640 5.430959 46 H 3.332305 3.678322 4.770555 5.476003 5.248194 47 H 4.010171 4.742984 5.666705 5.989915 5.425501 48 H 2.668732 3.205876 3.956645 4.270868 3.875545 31 32 33 34 35 31 C 0.000000 32 H 6.400369 0.000000 33 H 2.984011 4.162685 0.000000 34 H 4.434808 5.024611 4.939234 0.000000 35 H 2.823811 7.125617 4.718195 3.491097 0.000000 36 H 7.845920 8.834850 8.538054 5.235734 5.212382 37 H 9.101484 8.414238 9.218599 5.622351 6.806304 38 H 10.990957 9.136492 10.836937 6.999194 8.928280 39 H 9.422566 7.413426 9.462683 4.995931 8.072169 40 H 7.124741 6.524427 7.562893 2.752446 5.623809 41 H 3.367026 5.155049 4.125746 3.169495 4.522619 42 H 3.386797 7.796959 4.661566 6.930378 6.062972 43 H 2.135598 7.884382 3.962108 6.556533 4.572155 44 H 2.821583 5.160980 2.696484 3.633630 2.562720 45 H 4.113822 4.605186 3.796826 2.539761 3.070221 46 H 4.258864 7.389629 6.179819 2.648125 3.061407 47 H 4.432677 8.586358 6.758235 3.889327 2.512558 48 H 3.076710 7.833474 5.640653 3.743137 2.474011 36 37 38 39 40 36 H 0.000000 37 H 2.336633 0.000000 38 H 4.726965 2.457414 0.000000 39 H 6.291862 4.957315 4.303422 0.000000 40 H 4.747458 4.298074 4.956543 2.472136 0.000000 41 H 8.219295 8.790121 10.065044 7.332839 5.455425 42 H 11.095103 12.212109 13.878760 11.571507 9.507764 43 H 9.719399 11.124030 13.085651 11.529198 9.238619 44 H 5.985882 7.000326 8.945503 8.242372 6.075940 45 H 4.836297 5.447369 7.241203 6.598931 4.561274 46 H 5.816763 6.899186 8.475774 6.380736 4.040648 47 H 5.393029 7.007418 8.908385 7.555911 5.157705 48 H 6.714301 8.125860 9.936796 8.085755 5.700193 41 42 43 44 45 41 H 0.000000 42 H 4.287881 0.000000 43 H 4.950476 2.518506 0.000000 44 H 4.475586 5.984534 4.538734 0.000000 45 H 4.538508 7.176805 6.087502 1.771971 0.000000 46 H 3.517967 6.435877 6.082634 4.762065 4.411249 47 H 4.911877 6.909368 6.005937 4.906985 4.852959 48 H 3.563934 5.172102 4.573735 4.424133 4.756210 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774627 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319110 0.0729742 0.0655475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4802748086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4378185926 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000086 0.000004 0.000005 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3297 3030. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2908 1512. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001101 0.000000720 0.000001862 2 9 -0.000000095 0.000002491 0.000000192 3 9 0.000000612 -0.000000310 -0.000001826 4 8 0.000001643 0.000004836 -0.000002973 5 7 0.000005935 0.000001160 0.000000413 6 7 0.000003499 -0.000003375 0.000001579 7 7 0.000000431 -0.000001135 0.000001921 8 7 0.000001242 0.000002946 -0.000003266 9 7 0.000004140 -0.000005017 0.000001216 10 6 0.000002510 -0.000003101 -0.000002460 11 6 -0.000001085 -0.000000056 -0.000002564 12 6 0.000003917 0.000004181 -0.000001046 13 6 -0.000001326 -0.000005930 0.000001013 14 6 -0.000001630 0.000002094 0.000001441 15 6 -0.000003012 -0.000001148 0.000000591 16 6 -0.000000637 0.000000804 0.000000270 17 6 -0.000002342 0.000002251 0.000001471 18 6 0.000000340 -0.000000960 0.000001920 19 6 -0.000009232 0.000000910 -0.000006396 20 6 -0.000001435 -0.000001499 0.000002035 21 6 0.000000233 -0.000000045 0.000001787 22 6 -0.000001240 0.000000751 0.000001931 23 6 0.000004185 -0.000003931 0.000000039 24 6 0.000000463 0.000000075 -0.000005925 25 6 0.000003915 -0.000003063 -0.000000757 26 6 -0.000001442 0.000006557 -0.000000960 27 6 -0.000003219 -0.000000033 0.000003347 28 6 0.000000543 -0.000001861 -0.000001716 29 6 -0.000003931 0.000002883 0.000001608 30 6 -0.000002105 0.000002086 0.000002432 31 6 0.000006818 -0.000002426 0.000000027 32 1 0.000001590 -0.000002735 0.000000207 33 1 0.000000994 -0.000000024 -0.000001431 34 1 -0.000004254 -0.000001221 0.000000850 35 1 0.000000755 -0.000001073 0.000002359 36 1 -0.000000142 0.000001684 0.000001905 37 1 0.000000739 0.000000132 0.000000788 38 1 -0.000000821 -0.000000860 -0.000000688 39 1 -0.000001190 -0.000002749 -0.000002850 40 1 -0.000000236 -0.000001444 -0.000000861 41 1 -0.000001543 -0.000000782 -0.000001150 42 1 -0.000000907 0.000000938 -0.000001125 43 1 -0.000000255 0.000001831 0.000000986 44 1 0.000002257 -0.000001084 0.000001116 45 1 -0.000000363 -0.000000138 0.000001692 46 1 -0.000002771 0.000002045 0.000000379 47 1 -0.000000826 0.000003193 0.000000706 48 1 -0.000001822 0.000001434 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009232 RMS 0.000002429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005732 RMS 0.000001440 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 DE= 1.34D-09 DEPred=-2.54D-11 R=-5.28D+01 Trust test=-5.28D+01 RLast= 2.92D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00038 0.00209 0.00234 0.00462 0.00499 Eigenvalues --- 0.00601 0.00770 0.00830 0.01299 0.01395 Eigenvalues --- 0.01522 0.01603 0.01711 0.01872 0.01892 Eigenvalues --- 0.01967 0.02042 0.02054 0.02127 0.02137 Eigenvalues --- 0.02173 0.02195 0.02219 0.02276 0.02304 Eigenvalues --- 0.02351 0.02393 0.02443 0.02615 0.02806 Eigenvalues --- 0.02871 0.03165 0.03456 0.04189 0.04383 Eigenvalues --- 0.04528 0.04929 0.05027 0.05302 0.05365 Eigenvalues --- 0.05484 0.05920 0.06151 0.06697 0.07178 Eigenvalues --- 0.07931 0.08182 0.08364 0.08835 0.10650 Eigenvalues --- 0.11523 0.12844 0.13191 0.13796 0.14455 Eigenvalues --- 0.14616 0.15157 0.15213 0.15334 0.15679 Eigenvalues --- 0.15769 0.15823 0.15968 0.16194 0.16503 Eigenvalues --- 0.17242 0.17801 0.18048 0.18970 0.19926 Eigenvalues --- 0.20249 0.21599 0.21721 0.21923 0.22269 Eigenvalues --- 0.22548 0.22801 0.23139 0.23210 0.23677 Eigenvalues --- 0.24434 0.24987 0.25136 0.26147 0.27040 Eigenvalues --- 0.27648 0.28273 0.28550 0.29256 0.30052 Eigenvalues --- 0.30595 0.31675 0.32620 0.33922 0.34252 Eigenvalues --- 0.34411 0.34509 0.34567 0.34812 0.34920 Eigenvalues --- 0.35103 0.35478 0.35491 0.35527 0.35590 Eigenvalues --- 0.35724 0.35781 0.36026 0.36159 0.36579 Eigenvalues --- 0.37289 0.37596 0.38602 0.40149 0.40829 Eigenvalues --- 0.41386 0.42250 0.42558 0.43315 0.44066 Eigenvalues --- 0.44376 0.45446 0.45980 0.46159 0.46900 Eigenvalues --- 0.47870 0.48417 0.49300 0.49678 0.50253 Eigenvalues --- 0.50621 0.51403 0.52404 0.53584 0.58089 Eigenvalues --- 0.60640 0.66189 1.26299 En-DIIS/RFO-DIIS IScMMF= 0 using points: 174 173 172 171 170 RFO step: Lambda=-9.67915866D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00631 0.24897 0.68235 0.17348 -0.11111 Iteration 1 RMS(Cart)= 0.00009278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 -0.00001 0.00000 -0.00001 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54142 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84107 0.00000 0.00001 0.00000 0.00001 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60714 0.00000 0.00001 0.00000 0.00001 2.60716 R15 2.19180 0.00001 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06381 0.00000 -0.00001 0.00000 -0.00001 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06425 0.00000 0.00000 0.00000 -0.00001 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71261 0.00000 -0.00001 0.00000 -0.00001 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00001 0.00000 0.00001 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64501 0.00000 0.00001 0.00000 0.00001 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64398 0.00000 0.00001 0.00000 0.00001 2.64399 R40 2.61940 0.00000 -0.00001 0.00000 -0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63596 0.00000 -0.00001 0.00000 -0.00001 2.63594 R45 2.61785 0.00000 0.00001 0.00000 0.00001 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00001 0.00000 0.00001 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04687 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86070 -0.00001 -0.00003 0.00000 -0.00003 1.86067 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11294 0.00000 0.00001 0.00000 0.00001 2.11294 A5 2.25558 0.00000 -0.00001 0.00000 -0.00001 2.25557 A6 1.78837 0.00000 -0.00001 0.00000 -0.00001 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 -0.00001 0.00000 -0.00001 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12277 0.00000 -0.00001 0.00000 -0.00001 2.12276 A11 2.15144 0.00000 0.00001 0.00000 0.00001 2.15145 A12 1.92895 0.00000 -0.00001 0.00000 -0.00001 1.92894 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86023 0.00000 0.00001 0.00000 0.00001 1.86025 A18 1.93133 0.00000 -0.00001 0.00000 -0.00001 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89711 0.00000 -0.00001 0.00000 -0.00001 1.89710 A21 1.91357 0.00000 -0.00001 0.00000 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0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000392 0.000006 NO RMS Displacement 0.000093 0.000004 NO Predicted change in Energy=-1.323563D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927620 6.677159 2 9 0 -2.007177 10.812293 2.835672 3 9 0 2.411847 9.469666 -0.000265 4 8 0 1.072980 8.393457 4.471031 5 7 0 1.117293 11.169560 5.084523 6 7 0 2.151587 10.906400 5.915092 7 7 0 2.699986 12.550453 4.462619 8 7 0 -0.511363 7.358192 6.486195 9 7 0 3.789789 4.282020 11.978683 10 6 0 3.071515 11.759018 5.503616 11 6 0 1.464423 12.145025 4.227310 12 6 0 -0.104905 10.396117 5.145248 13 6 0 -0.064509 9.169017 4.193342 14 6 0 -1.365193 8.319392 4.372095 15 6 0 -1.373704 7.104182 3.433478 16 6 0 -1.499356 7.859264 5.800296 17 6 0 -2.209258 7.235640 8.040483 18 6 0 -0.890930 7.007121 7.765298 19 6 0 2.997871 4.744372 11.268499 20 6 0 0.109710 6.429041 8.681388 21 6 0 -0.108381 6.398531 10.064208 22 6 0 0.832839 5.843713 10.916366 23 6 0 2.017542 5.316288 10.389658 24 6 0 2.251322 5.349042 9.010578 25 6 0 1.300643 5.902687 8.167357 26 6 0 0.062357 9.652420 2.751272 27 6 0 1.187875 9.325564 1.997014 28 6 0 1.313101 9.799831 0.701455 29 6 0 0.352730 10.600403 0.105754 30 6 0 -0.775803 10.932649 0.846851 31 6 0 -0.899416 10.457764 2.141267 32 1 0 4.042492 11.816298 5.974917 33 1 0 0.795180 12.524379 3.468603 34 1 0 0.904881 7.946724 5.320353 35 1 0 -2.219820 8.956953 4.135780 36 1 0 -2.757770 7.022007 8.945699 37 1 0 -1.011566 6.825656 10.485804 38 1 0 0.658253 5.825563 11.985921 39 1 0 3.170061 4.940570 8.605504 40 1 0 1.475478 5.924367 7.098206 41 1 0 1.961232 8.705587 2.430003 42 1 0 0.485206 10.953977 -0.909467 43 1 0 -1.559170 11.555906 0.432587 44 1 0 -0.946178 11.045197 4.900576 45 1 0 -0.210403 10.061397 6.177538 46 1 0 -0.494477 6.482339 3.614594 47 1 0 -2.270266 6.502757 3.599896 48 1 0 -1.365008 7.426589 2.389904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904081 0.000000 3 F 8.727957 5.419683 0.000000 4 O 4.649238 4.244118 4.789915 0.000000 5 N 5.471781 3.866172 5.515486 2.843429 0.000000 6 N 5.993301 5.175616 6.092897 3.092506 1.352354 7 N 7.660533 5.274992 5.430618 4.464061 2.190559 8 N 2.553187 5.243529 7.421432 2.764562 4.375355 9 N 9.348876 12.642939 13.126522 8.980523 10.104943 10 C 7.268699 5.814406 5.997416 4.048132 2.083766 11 C 6.607271 3.970496 5.091910 3.779800 1.344189 12 C 4.096433 3.020924 5.802471 2.419221 1.447643 13 C 4.035580 2.884022 4.879454 1.404452 2.488581 14 C 2.848903 2.997881 5.891239 2.441303 3.846265 15 C 3.717704 3.809035 5.631741 2.953813 5.045624 16 C 1.733276 4.215123 7.178957 2.944354 4.279866 17 C 1.718019 6.318492 9.539346 4.985440 5.939644 18 C 2.539618 6.326654 8.790702 4.078121 5.342792 19 C 8.191634 11.531814 12.233433 7.951515 9.113791 20 C 3.986087 7.607004 9.482423 4.744885 6.035329 21 C 4.704327 8.679773 10.820215 6.054666 7.004446 22 C 6.078639 9.902025 11.610928 6.935503 7.902908 23 C 6.760641 10.171879 11.196273 6.737307 7.950830 24 C 6.292520 9.279621 9.909621 5.591461 7.111846 25 C 4.975499 7.966980 8.981546 4.463025 6.105525 26 C 5.265182 2.373899 3.622770 2.358796 2.976351 27 C 6.429379 3.622439 2.346913 2.646277 3.596945 28 C 7.599730 4.074826 1.344865 4.030540 4.596280 29 C 7.843494 3.614763 2.351546 4.944190 5.069185 30 C 6.923744 2.342259 3.608191 4.795850 4.647344 31 C 5.599878 1.354631 4.065336 3.685039 3.638204 32 H 8.069186 6.889222 6.623329 4.774465 3.125357 33 H 6.765693 3.344405 4.896726 4.259877 2.133187 34 H 4.127228 4.781757 5.735789 0.974256 3.238427 35 H 2.848822 2.275475 6.230738 3.357447 4.114860 36 H 2.453914 7.229252 10.618204 6.047989 6.864910 37 H 4.432359 8.683838 11.343201 6.555977 7.250888 38 H 6.777356 10.756349 12.650030 7.952336 8.740613 39 H 7.114992 9.724807 9.754325 5.780488 7.443889 40 H 4.914950 7.361379 7.989632 3.627734 5.629855 41 H 6.571684 4.511214 2.587097 2.247713 3.718854 42 H 8.877667 4.500901 2.596492 5.987612 6.031080 43 H 7.363065 2.555090 4.506521 5.765269 5.380820 44 H 4.130934 2.333194 6.146290 3.360541 2.075384 45 H 3.541883 3.867856 6.737328 2.709477 2.045845 46 H 4.208358 4.652255 5.517069 2.615870 5.169965 47 H 3.467274 4.384672 6.609530 3.938390 5.954723 48 H 4.613202 3.474778 4.914439 3.348090 5.237617 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472945 6.431734 0.000000 9 N 9.128705 11.227015 7.624313 0.000000 10 C 1.320052 1.359440 5.759317 9.917051 0.000000 11 C 2.203405 1.321499 5.649784 11.283526 2.088229 12 C 2.438197 3.602022 3.345495 9.962261 3.474992 13 C 3.300607 4.375964 2.955662 9.967441 4.273121 14 C 4.630464 5.868199 2.474339 10.036652 5.726756 15 C 5.748300 6.878660 3.182332 10.375297 6.761134 16 C 4.756848 6.436701 1.302944 8.885054 6.015726 17 C 6.083481 8.071495 2.305141 7.760274 7.401568 18 C 5.280583 7.384505 1.379648 6.862063 6.587617 19 C 8.206446 10.360678 6.482068 1.159855 9.079899 20 C 5.645211 7.872689 2.463316 5.387470 6.875986 21 C 6.530199 8.781280 3.726328 4.831206 7.723054 22 C 7.237585 9.493021 4.871031 3.508697 8.324684 23 C 7.161638 9.377028 5.079542 2.595298 8.154326 24 C 6.362091 8.529100 4.247542 3.509283 7.352502 25 C 5.552833 7.737961 2.868478 4.832040 6.672939 26 C 3.993383 4.276026 4.420666 11.308406 4.590009 27 C 4.333488 4.331928 5.187553 11.482204 4.665410 28 C 5.395328 4.861659 6.538615 12.796722 5.476420 29 C 6.089165 5.319265 7.208926 13.881706 6.153949 30 C 5.852980 5.269933 6.681981 13.747479 6.096737 31 C 4.873566 4.766941 5.351293 12.526101 5.363482 32 H 2.099289 2.151360 6.393255 9.637137 1.080835 33 H 3.231563 2.148728 6.123921 12.219886 3.147817 34 H 3.266140 5.015220 1.926475 8.129336 4.388789 35 H 5.106417 6.101194 3.316521 10.930760 6.141723 36 H 6.955205 8.969327 3.347914 7.718617 8.262431 37 H 6.895609 9.100971 4.065792 5.634872 8.113680 38 H 8.056049 10.295285 5.827859 3.491288 9.113177 39 H 6.623197 8.677257 4.887662 3.492289 7.491505 40 H 5.165030 7.235382 2.525459 5.645564 6.255653 41 H 4.126216 4.411381 4.937803 10.681238 4.472500 42 H 7.025219 6.026052 8.283637 14.884209 6.961660 43 H 6.652025 5.947326 7.440757 14.657186 6.870212 44 H 3.262615 3.968894 4.036986 10.875180 4.124930 45 H 2.522281 4.196035 2.737364 9.113507 3.755938 46 H 5.645021 6.909830 3.002249 9.651649 6.642894 47 H 6.656199 7.875426 3.486579 10.576389 7.732208 48 H 6.074741 6.861072 4.184853 11.331590 6.938867 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345955 1.553555 0.000000 14 C 4.760584 2.549290 1.563839 0.000000 15 C 5.839113 3.921332 2.560260 1.535516 0.000000 16 C 5.442979 2.968031 2.521218 1.506478 2.487522 17 C 7.220685 4.774861 4.810238 3.917147 4.684007 18 C 6.668067 4.355203 4.256247 3.668898 4.359720 19 C 10.329544 8.891774 8.888954 8.909405 9.277226 20 C 7.372011 5.318650 5.261215 4.931407 5.495170 21 C 8.340581 6.338523 6.491886 6.137544 6.787162 22 C 9.211346 7.410097 7.553935 7.334018 7.902609 23 C 9.214777 7.603504 7.587673 7.528120 7.942641 24 C 8.347708 6.779789 6.569706 6.589209 6.879344 25 C 7.383602 5.594607 5.322156 5.229834 5.568243 26 C 3.218316 2.512406 1.526218 2.538095 3.003530 27 C 3.605559 3.567736 2.533146 3.629262 3.682344 28 C 4.237274 4.702510 3.806444 4.778970 4.685018 29 C 4.539707 5.064352 4.351015 5.133803 5.126196 30 C 4.232727 4.383400 3.849070 4.427622 4.658893 31 C 3.575774 3.107886 2.562996 3.125088 3.625089 32 H 3.131873 4.461633 5.200920 6.636298 7.615651 33 H 1.080477 2.854959 3.538752 4.813047 5.838136 34 H 4.374192 2.655156 1.924544 2.488235 3.076057 35 H 4.872969 2.750106 2.166483 1.092115 2.154508 36 H 8.144656 5.732864 5.869259 4.953820 5.683922 37 H 8.578750 6.487816 6.781101 6.303471 7.067109 38 H 10.039002 8.262396 8.510309 8.263406 8.883018 39 H 8.601276 7.243049 6.914433 7.064469 7.216431 40 H 6.851186 5.129152 4.619258 4.608388 4.789575 41 H 3.912399 3.807804 2.725392 3.871172 3.833179 42 H 5.363202 6.108929 5.433869 6.185459 6.094066 43 H 4.887647 5.066475 4.698354 5.102192 5.371926 44 H 2.733845 1.090371 2.190336 2.808003 4.226909 45 H 3.309069 1.090316 2.180519 2.761838 4.198602 46 H 6.023182 4.220465 2.781737 2.169497 1.092031 47 H 6.795347 4.715416 3.510909 2.171546 1.092350 48 H 5.800464 4.242391 2.824844 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734911 6.613675 5.702212 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716938 3.034782 2.503548 3.719591 1.400245 22 C 5.972918 4.411634 3.775464 2.453551 2.420878 23 C 6.316450 5.202727 4.266777 1.435443 2.792172 24 C 5.538475 4.939342 3.764796 2.453807 2.421005 25 C 4.155860 3.756629 2.486849 3.720129 1.399857 26 C 3.866640 6.243141 5.748637 10.259110 6.749718 27 C 4.882233 7.240981 6.555129 10.498754 7.364316 28 C 6.137907 8.534836 7.909164 11.834633 8.745840 29 C 6.585733 8.991403 8.551432 12.880091 9.539435 30 C 5.874168 8.214074 7.955372 12.694335 9.080011 31 C 4.527762 6.848249 6.598238 11.451553 7.747395 32 H 6.811806 8.020809 7.118449 8.895245 7.198216 33 H 5.697806 7.609172 7.193379 11.234711 8.049605 34 H 2.453233 4.195546 3.175776 7.072207 3.772561 35 H 2.120048 4.267286 4.329110 9.790088 5.699088 36 H 3.489723 1.079778 2.208769 6.611387 2.940053 37 H 4.822890 2.753570 2.729219 4.584751 2.161129 38 H 6.859532 5.077147 4.648624 2.675347 3.403678 39 H 6.179921 5.875684 4.633382 2.675759 3.403976 40 H 3.778628 4.023008 2.686495 4.593628 2.150926 41 H 4.904163 7.143614 6.283709 9.740886 6.905840 42 H 7.650925 10.059213 9.629277 13.898760 10.611340 43 H 6.517748 8.773106 8.654862 13.586044 9.854574 44 H 3.356438 5.095793 4.951338 9.788072 6.059566 45 H 2.579362 3.930762 3.508947 8.030048 4.423319 46 H 2.771822 4.805874 4.202490 8.590652 5.102969 47 H 2.697438 4.501072 4.416733 9.468509 5.611710 48 H 3.440353 5.716491 5.412538 10.249803 6.538553 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.005997 9.042602 8.998318 7.905032 6.702823 27 C 8.679137 9.581450 9.338046 8.132264 7.057049 28 C 10.062336 10.964758 10.698583 9.472660 8.421851 29 C 10.818464 11.820572 11.681273 10.510819 9.378514 30 C 10.293851 11.396497 11.419783 10.343432 9.121511 31 C 8.937344 10.064419 10.147875 9.122150 7.867830 32 H 7.956397 8.389968 8.114215 7.365387 6.877160 33 H 9.046792 10.005093 10.067360 9.182553 8.135145 34 H 5.091931 5.978562 5.818510 4.709417 3.527060 35 H 6.793376 8.061472 8.385741 7.534705 6.162452 36 H 2.942627 4.261970 5.272390 5.281479 4.281287 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147641 40 H 3.395675 3.872704 3.390759 2.142451 1.083569 41 H 8.239351 9.026736 8.651395 7.392869 6.419491 42 H 11.896469 12.887435 12.720134 11.530036 10.419655 43 H 11.021408 12.176226 12.282872 11.252863 9.998204 44 H 6.996893 8.149237 8.469595 7.717661 6.493495 45 H 5.341648 6.429129 6.724712 6.024325 4.851548 46 H 6.461704 7.448859 7.319249 6.159579 4.928094 47 H 6.817034 7.974606 8.117504 7.145019 5.828651 48 H 7.844168 8.946317 8.938181 7.824792 6.542701 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443014 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378963 2.720508 2.394060 1.384308 32 H 5.560192 5.493296 6.270974 7.038452 7.091817 33 H 3.049548 3.542908 3.917718 3.899513 3.446039 34 H 3.196783 3.609136 4.993482 5.876982 5.634951 35 H 2.758418 4.040121 4.998656 5.055695 4.099465 36 H 7.296788 8.316171 9.604991 10.031189 9.209378 37 H 8.304631 9.118478 10.487291 11.129037 10.480095 38 H 10.013924 10.597583 11.981770 12.807451 12.337655 39 H 8.132121 8.174923 9.462278 10.593244 10.567476 40 H 5.898400 6.137835 7.480910 8.486475 8.320492 41 H 2.146027 1.081634 2.146001 3.402902 3.867498 42 H 3.908179 3.404865 2.147681 1.083161 2.162233 43 H 3.410118 3.868864 3.377281 2.162213 1.083387 44 H 2.752541 3.992742 4.928276 4.987517 4.058865 45 H 3.461352 4.469162 5.690076 6.121618 5.430929 46 H 3.332387 3.678424 4.770689 5.476145 5.248314 47 H 4.010195 4.743016 5.666760 5.989978 5.425552 48 H 2.668760 3.205882 3.956691 4.270955 3.875645 31 32 33 34 35 31 C 0.000000 32 H 6.400386 0.000000 33 H 2.984020 4.162694 0.000000 34 H 4.434794 5.024605 4.939224 0.000000 35 H 2.823825 7.125646 4.718250 3.491064 0.000000 36 H 7.845903 8.834837 8.538040 5.235766 5.212362 37 H 9.101433 8.414162 9.218508 5.622406 6.806255 38 H 10.990944 9.136419 10.836863 6.999282 8.928248 39 H 9.422655 7.413283 9.462661 4.996020 8.072210 40 H 7.124819 6.524277 7.562868 2.752502 5.623857 41 H 3.367016 5.155054 4.125717 3.169523 4.522617 42 H 3.386795 7.796962 4.661518 6.930393 6.062985 43 H 2.135598 7.884405 3.962108 6.556523 4.572161 44 H 2.821534 5.160972 2.696452 3.633616 2.562780 45 H 4.113798 4.605198 3.796815 2.539777 3.070233 46 H 4.258951 7.389610 6.179869 2.648064 3.061398 47 H 4.432709 8.586347 6.758264 3.889289 2.512528 48 H 3.076787 7.833449 5.640698 3.743056 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.726907 2.457404 0.000000 39 H 6.291844 4.957326 4.303442 0.000000 40 H 4.747466 4.298084 4.956549 2.472128 0.000000 41 H 8.219351 8.790199 10.065181 7.333037 5.455572 42 H 11.095115 12.212107 13.878819 11.571697 9.507914 43 H 9.719359 11.123952 13.085615 11.529304 9.238711 44 H 5.985895 7.000255 8.945440 8.242353 6.075927 45 H 4.836289 5.447297 7.241144 6.598895 4.561232 46 H 5.816736 6.899187 8.475805 6.380837 4.040744 47 H 5.393041 7.007448 8.908437 7.556037 5.157839 48 H 6.714307 8.125863 9.936822 8.085841 5.700276 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518512 0.000000 44 H 4.475549 5.984462 4.538668 0.000000 45 H 4.538528 7.176783 6.087461 1.771965 0.000000 46 H 3.518039 6.436027 6.082747 4.762085 4.411240 47 H 4.911892 6.909438 6.005982 4.907009 4.852957 48 H 3.563891 5.172195 4.573844 4.424163 4.756207 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319164 0.0729738 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4786598369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4362037206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000075 -0.000006 -0.000003 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3604 3437. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2369 82. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000153 0.000001923 0.000001291 2 9 0.000000169 0.000001917 0.000001151 3 9 -0.000001785 -0.000000442 -0.000000560 4 8 -0.000000703 -0.000000317 -0.000000546 5 7 0.000001519 -0.000000403 0.000000146 6 7 0.000001509 -0.000001208 -0.000000511 7 7 0.000002212 -0.000001220 -0.000000256 8 7 -0.000000411 0.000000107 0.000000348 9 7 -0.000000125 -0.000003051 -0.000001998 10 6 0.000002004 -0.000001773 -0.000000497 11 6 0.000001906 -0.000000596 -0.000000206 12 6 0.000001034 0.000000297 0.000000726 13 6 0.000000203 0.000000617 0.000000351 14 6 -0.000000977 0.000000978 0.000000592 15 6 -0.000001615 0.000001416 0.000000453 16 6 0.000000119 0.000001368 0.000000738 17 6 0.000000261 0.000001320 0.000000776 18 6 0.000000064 0.000000537 0.000000031 19 6 0.000000117 -0.000002681 -0.000001472 20 6 -0.000000089 -0.000000264 -0.000000202 21 6 0.000000462 -0.000000392 -0.000000214 22 6 0.000000294 -0.000001057 -0.000000575 23 6 -0.000000132 -0.000001666 -0.000001107 24 6 -0.000000561 -0.000001759 -0.000001326 25 6 -0.000000643 -0.000001008 -0.000000764 26 6 -0.000000023 0.000000339 0.000000461 27 6 -0.000000914 0.000000025 -0.000000261 28 6 -0.000000883 -0.000000048 -0.000000269 29 6 -0.000000901 0.000000671 0.000000362 30 6 -0.000000239 0.000001394 0.000000510 31 6 -0.000000133 0.000001460 0.000000790 32 1 0.000002267 -0.000002431 -0.000001074 33 1 0.000001682 -0.000000060 0.000000329 34 1 -0.000000314 -0.000000281 -0.000000394 35 1 -0.000000310 0.000001722 0.000001134 36 1 0.000000423 0.000001455 0.000000963 37 1 0.000000965 0.000000093 0.000000307 38 1 0.000000906 -0.000001113 -0.000000483 39 1 -0.000000989 -0.000002234 -0.000001626 40 1 -0.000000975 -0.000000935 -0.000000781 41 1 -0.000000999 -0.000000631 -0.000000563 42 1 -0.000000989 0.000000819 0.000000349 43 1 -0.000000062 0.000001907 0.000001178 44 1 0.000001502 0.000000870 0.000000959 45 1 0.000001242 0.000000188 0.000000451 46 1 -0.000001987 0.000000728 0.000000037 47 1 -0.000002008 0.000001921 0.000000742 48 1 -0.000001939 0.000001500 0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003051 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000523 RMS 0.000000094 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 DE= -1.51D-09 DEPred=-1.32D-09 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00125 0.00220 0.00306 0.00427 0.00718 Eigenvalues --- 0.00779 0.00965 0.01020 0.01445 0.01529 Eigenvalues --- 0.01722 0.01825 0.01855 0.01881 0.01968 Eigenvalues --- 0.02063 0.02097 0.02109 0.02140 0.02179 Eigenvalues --- 0.02195 0.02225 0.02240 0.02302 0.02389 Eigenvalues --- 0.02450 0.02491 0.02620 0.02809 0.02966 Eigenvalues --- 0.03048 0.03385 0.03581 0.04348 0.04417 Eigenvalues --- 0.04915 0.05107 0.05296 0.05417 0.05463 Eigenvalues --- 0.05585 0.05926 0.06304 0.06979 0.07185 Eigenvalues --- 0.08225 0.08327 0.08386 0.08951 0.11186 Eigenvalues --- 0.12029 0.13099 0.13460 0.13953 0.14130 Eigenvalues --- 0.14631 0.15093 0.15209 0.15346 0.15725 Eigenvalues --- 0.15740 0.15906 0.15970 0.16298 0.16819 Eigenvalues --- 0.17598 0.18101 0.18949 0.19612 0.20317 Eigenvalues --- 0.20391 0.21354 0.21785 0.22116 0.22251 Eigenvalues --- 0.22432 0.22798 0.23137 0.23626 0.23976 Eigenvalues --- 0.24388 0.24781 0.25554 0.26169 0.26534 Eigenvalues --- 0.27390 0.28453 0.29575 0.29880 0.30389 Eigenvalues --- 0.30921 0.32333 0.33626 0.33767 0.34074 Eigenvalues --- 0.34343 0.34480 0.34694 0.34709 0.34751 Eigenvalues --- 0.35255 0.35449 0.35496 0.35543 0.35570 Eigenvalues --- 0.35726 0.35808 0.36203 0.36371 0.36656 Eigenvalues --- 0.37389 0.38226 0.38722 0.39907 0.40691 Eigenvalues --- 0.41424 0.41858 0.43142 0.44104 0.44343 Eigenvalues --- 0.44821 0.45173 0.46033 0.46663 0.48008 Eigenvalues --- 0.48216 0.48538 0.49083 0.49978 0.50485 Eigenvalues --- 0.51326 0.52273 0.53299 0.53799 0.59914 Eigenvalues --- 0.61333 0.65813 1.27711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 175 174 173 172 171 RFO step: Lambda=-4.56554871D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.29909 0.01020 0.17955 0.35299 0.15817 Iteration 1 RMS(Cart)= 0.00000881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00604 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13509 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10964 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02718 0.00000 0.00000 0.00000 0.00000 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02217 D106 3.10870 0.00000 0.00000 0.00000 0.00000 3.10870 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00068 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.765286D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927628 6.677159 2 9 0 -2.007181 10.812293 2.835671 3 9 0 2.411845 9.469670 -0.000265 4 8 0 1.072978 8.393458 4.471028 5 7 0 1.117294 11.169554 5.084528 6 7 0 2.151581 10.906395 5.915106 7 7 0 2.699998 12.550433 4.462623 8 7 0 -0.511367 7.358188 6.486191 9 7 0 3.789799 4.282042 11.978682 10 6 0 3.071515 11.759005 5.503629 11 6 0 1.464435 12.145008 4.227308 12 6 0 -0.104907 10.396114 5.145252 13 6 0 -0.064512 9.169018 4.193342 14 6 0 -1.365195 8.319392 4.372092 15 6 0 -1.373704 7.104181 3.433475 16 6 0 -1.499359 7.859263 5.800293 17 6 0 -2.209259 7.235646 8.040483 18 6 0 -0.890933 7.007120 7.765296 19 6 0 2.997878 4.744386 11.268497 20 6 0 0.109708 6.429039 8.681386 21 6 0 -0.108384 6.398525 10.064205 22 6 0 0.832838 5.843712 10.916364 23 6 0 2.017544 5.316295 10.389656 24 6 0 2.251325 5.349052 9.010575 25 6 0 1.300644 5.902691 8.167355 26 6 0 0.062355 9.652424 2.751273 27 6 0 1.187873 9.325568 1.997015 28 6 0 1.313099 9.799834 0.701455 29 6 0 0.352727 10.600406 0.105754 30 6 0 -0.775806 10.932651 0.846851 31 6 0 -0.899418 10.457767 2.141267 32 1 0 4.042489 11.816284 5.974936 33 1 0 0.795199 12.524359 3.468593 34 1 0 0.904879 7.946723 5.320348 35 1 0 -2.219823 8.956952 4.135777 36 1 0 -2.757769 7.022019 8.945701 37 1 0 -1.011573 6.825644 10.485800 38 1 0 0.658251 5.825558 11.985918 39 1 0 3.170067 4.940586 8.605502 40 1 0 1.475479 5.924376 7.098204 41 1 0 1.961231 8.705592 2.430004 42 1 0 0.485202 10.953978 -0.909467 43 1 0 -1.559173 11.555908 0.432587 44 1 0 -0.946178 11.045197 4.900583 45 1 0 -0.210404 10.061392 6.177541 46 1 0 -0.494474 6.482342 3.614589 47 1 0 -2.270262 6.502753 3.599895 48 1 0 -1.365011 7.426589 2.389901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904077 0.000000 3 F 8.727955 5.419683 0.000000 4 O 4.649238 4.244117 4.789912 0.000000 5 N 5.471772 3.866178 5.515486 2.843423 0.000000 6 N 5.993289 5.175623 6.092908 3.092507 1.352354 7 N 7.660525 5.275001 5.430608 4.464046 2.190559 8 N 2.553187 5.243529 7.421431 2.764564 4.375352 9 N 9.348878 12.642935 13.126515 8.980520 10.104923 10 C 7.268687 5.814414 5.997421 4.048126 2.083765 11 C 6.607265 3.970504 5.091895 3.779784 1.344190 12 C 4.096425 3.020929 5.802472 2.419220 1.447643 13 C 4.035577 2.884022 4.879454 1.404452 2.488579 14 C 2.848903 2.997881 5.891238 2.441304 3.846263 15 C 3.717710 3.809036 5.631739 2.953811 5.045622 16 C 1.733276 4.215122 7.178956 2.944355 4.279862 17 C 1.718020 6.318489 9.539344 4.985440 5.939634 18 C 2.539619 6.326654 8.790701 4.078122 5.342785 19 C 8.191636 11.531811 12.233427 7.951513 9.113772 20 C 3.986088 7.607004 9.482422 4.744886 6.035320 21 C 4.704327 8.679774 10.820215 6.054668 7.004440 22 C 6.078640 9.902025 11.610926 6.935505 7.902899 23 C 6.760643 10.171877 11.196269 6.737306 7.950816 24 C 6.292522 9.279618 9.909616 5.591458 7.111829 25 C 4.975501 7.966978 8.981543 4.463024 6.105512 26 C 5.265180 2.373900 3.622770 2.358795 2.976350 27 C 6.429377 3.622439 2.346913 2.646275 3.596943 28 C 7.599728 4.074827 1.344865 4.030537 4.596281 29 C 7.843491 3.614763 2.351547 4.944188 5.069189 30 C 6.923741 2.342259 3.608191 4.795849 4.647350 31 C 5.599875 1.354631 4.065336 3.685038 3.638207 32 H 8.069172 6.889230 6.623340 4.774461 3.125357 33 H 6.765690 3.344412 4.896697 4.259857 2.133187 34 H 4.127229 4.781757 5.735785 0.974256 3.238421 35 H 2.848822 2.275474 6.230736 3.357448 4.114861 36 H 2.453915 7.229248 10.618202 6.047989 6.864897 37 H 4.432357 8.683840 11.343202 6.555981 7.250887 38 H 6.777357 10.756350 12.650029 7.952339 8.740606 39 H 7.114995 9.724803 9.754319 5.780483 7.443869 40 H 4.914953 7.361375 7.989628 3.627731 5.629838 41 H 6.571683 4.511214 2.587097 2.247710 3.718849 42 H 8.877664 4.500901 2.596493 5.987610 6.031086 43 H 7.363062 2.555090 4.506522 5.765268 5.380827 44 H 4.130926 2.333202 6.146293 3.360540 2.075384 45 H 3.541875 3.867861 6.737329 2.709476 2.045845 46 H 4.208367 4.652254 5.517063 2.615866 5.169958 47 H 3.467281 4.384676 6.609529 3.938387 5.954721 48 H 4.613205 3.474779 4.914440 3.348091 5.237618 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472941 6.431727 0.000000 9 N 9.128678 11.226981 7.624313 0.000000 10 C 1.320052 1.359440 5.759311 9.917017 0.000000 11 C 2.203405 1.321498 5.649779 11.283499 2.088229 12 C 2.438196 3.602022 3.345494 9.962248 3.474991 13 C 3.300609 4.375957 2.955663 9.967435 4.273119 14 C 4.630463 5.868195 2.474339 10.036651 5.726754 15 C 5.748300 6.878652 3.182329 10.375297 6.761131 16 C 4.756843 6.436695 1.302943 8.885054 6.015720 17 C 6.083465 8.071483 2.305141 7.760276 7.401552 18 C 5.280572 7.384494 1.379647 6.862064 6.587605 19 C 8.206422 10.360648 6.482068 1.159855 9.079868 20 C 5.645198 7.872676 2.463316 5.387470 6.875971 21 C 6.530188 8.781270 3.726329 4.831206 7.723041 22 C 7.237570 9.493006 4.871031 3.508697 8.324666 23 C 7.161618 9.377005 5.079542 2.595298 8.154301 24 C 6.362070 8.529072 4.247541 3.509283 7.352475 25 C 5.552816 7.737939 2.868477 4.832040 6.672917 26 C 3.993388 4.276019 4.420667 11.308401 4.590010 27 C 4.333496 4.331916 5.187553 11.482198 4.665411 28 C 5.395339 4.861652 6.538615 12.796715 5.476426 29 C 6.089177 5.319266 7.208926 13.881700 6.153959 30 C 5.852990 5.269938 6.681982 13.747473 6.096747 31 C 4.873573 4.766942 5.351294 12.526095 5.363488 32 H 2.099289 2.151360 6.393247 9.637096 1.080835 33 H 3.231564 2.148729 6.123915 12.219862 3.147817 34 H 3.266139 5.015206 1.926478 8.129333 4.388781 35 H 5.106418 6.101195 3.316522 10.930759 6.141724 36 H 6.955185 8.969313 3.347913 7.718620 8.262412 37 H 6.895601 9.100969 4.065794 5.634872 8.113673 38 H 8.056035 10.295273 5.827860 3.491287 9.113162 39 H 6.623173 8.677223 4.887661 3.492290 7.491473 40 H 5.165012 7.235356 2.525457 5.645565 6.255629 41 H 4.126222 4.411363 4.937803 10.681232 4.472498 42 H 7.025232 6.026056 8.283636 14.884203 6.961672 43 H 6.652035 5.947336 7.440758 14.657180 6.870224 44 H 3.262612 3.968898 4.036986 10.875166 4.124930 45 H 2.522276 4.196035 2.737363 9.113493 3.755934 46 H 5.645018 6.909815 3.002248 9.651651 6.642884 47 H 6.656197 7.875419 3.486573 10.576387 7.732203 48 H 6.074746 6.861069 4.184852 11.331591 6.938868 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345946 1.553555 0.000000 14 C 4.760579 2.549290 1.563839 0.000000 15 C 5.839105 3.921333 2.560260 1.535517 0.000000 16 C 5.442975 2.968028 2.521218 1.506478 2.487522 17 C 7.220677 4.774853 4.810235 3.917147 4.684011 18 C 6.668060 4.355198 4.256246 3.668898 4.359720 19 C 10.329521 8.891762 8.888949 8.909404 9.277226 20 C 7.372001 5.318645 5.261214 4.931407 5.495170 21 C 8.340576 6.338520 6.491887 6.137545 6.787162 22 C 9.211337 7.410092 7.553934 7.334018 7.902609 23 C 9.214759 7.603495 7.587670 7.528120 7.942641 24 C 8.347687 6.779778 6.569702 6.589208 6.879343 25 C 7.383584 5.594598 5.322153 5.229833 5.568243 26 C 3.218305 2.512407 1.526218 2.538096 3.003532 27 C 3.605542 3.567737 2.533146 3.629262 3.682344 28 C 4.237261 4.702512 3.806444 4.778970 4.685018 29 C 4.539702 5.064356 4.351015 5.133802 5.126195 30 C 4.232727 4.383404 3.849070 4.427622 4.658894 31 C 3.575773 3.107889 2.562997 3.125089 3.625091 32 H 3.131873 4.461632 5.200919 6.636296 7.615648 33 H 1.080478 2.854961 3.538740 4.813041 5.838125 34 H 4.374179 2.655155 1.924543 2.488234 3.076053 35 H 4.872971 2.750109 2.166483 1.092115 2.154508 36 H 8.144646 5.732854 5.869255 4.953820 5.683927 37 H 8.578752 6.487816 6.781103 6.303472 7.067108 38 H 10.038995 8.262392 8.510309 8.263407 8.883018 39 H 8.601248 7.243037 6.914427 7.064467 7.216430 40 H 6.851163 5.129141 4.619253 4.608386 4.789574 41 H 3.912377 3.807803 2.725391 3.871171 3.833179 42 H 5.363200 6.108934 5.433869 6.185458 6.094064 43 H 4.887653 5.066480 4.698354 5.102192 5.371927 44 H 2.733851 1.090371 2.190337 2.808005 4.226912 45 H 3.309071 1.090316 2.180519 2.761839 4.198602 46 H 6.023167 4.220463 2.781734 2.169497 1.092031 47 H 6.795341 4.715417 3.510909 2.171546 1.092350 48 H 5.800458 4.242394 2.824846 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734911 6.613677 5.702213 0.000000 20 C 3.596572 2.537513 1.474679 4.227615 0.000000 21 C 4.716939 3.034781 2.503548 3.719592 1.400245 22 C 5.972919 4.411635 3.775464 2.453552 2.420878 23 C 6.316450 5.202728 4.266778 1.435443 2.792172 24 C 5.538475 4.939344 3.764797 2.453808 2.421005 25 C 4.155859 3.756631 2.486850 3.720129 1.399857 26 C 3.866640 6.243139 5.748636 10.259105 6.749718 27 C 4.882233 7.240980 6.555128 10.498749 7.364315 28 C 6.137906 8.534834 7.909163 11.834627 8.745839 29 C 6.585732 8.991401 8.551431 12.880086 9.539434 30 C 5.874167 8.214072 7.955371 12.694330 9.080010 31 C 4.527762 6.848247 6.598237 11.451548 7.747395 32 H 6.811799 8.020791 7.118434 8.895209 7.198197 33 H 5.697802 7.609167 7.193374 11.234690 8.049598 34 H 2.453234 4.195547 3.175778 7.072205 3.772563 35 H 2.120048 4.267286 4.329110 9.790087 5.699088 36 H 3.489723 1.079778 2.208768 6.611390 2.940053 37 H 4.822891 2.753567 2.729218 4.584752 2.161129 38 H 6.859533 5.077147 4.648625 2.675347 3.403678 39 H 6.179920 5.875686 4.633382 2.675758 3.403976 40 H 3.778627 4.023010 2.686495 4.593628 2.150926 41 H 4.904162 7.143612 6.283708 9.740880 6.905838 42 H 7.650924 10.059211 9.629276 13.898755 10.611340 43 H 6.517747 8.773104 8.654862 13.586040 9.854573 44 H 3.356436 5.095785 4.951333 9.788060 6.059560 45 H 2.579359 3.930752 3.508940 8.030035 4.423312 46 H 2.771824 4.805881 4.202492 8.590653 5.102970 47 H 2.697437 4.501075 4.416729 9.468506 5.611705 48 H 3.440354 5.716493 5.412538 10.249804 6.538553 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.005997 9.042601 8.998315 7.905028 6.702820 27 C 8.679138 9.581449 9.338043 8.132260 7.057046 28 C 10.062336 10.964758 10.698579 9.472656 8.421848 29 C 10.818464 11.820572 11.681270 10.510815 9.378511 30 C 10.293851 11.396496 11.419781 10.343428 9.121508 31 C 8.937344 10.064419 10.147872 9.122146 7.867828 32 H 7.956380 8.389946 8.114186 7.365356 6.877136 33 H 9.046790 10.005086 10.067344 9.182532 8.135128 34 H 5.091935 5.978565 5.818510 4.709415 3.527058 35 H 6.793377 8.061473 8.385741 7.534704 6.162451 36 H 2.942624 4.261969 5.272392 5.281482 4.281289 37 H 1.084400 2.133407 3.385695 3.873386 3.401967 38 H 2.146859 1.083862 2.157564 3.408461 3.872990 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395675 3.872704 3.390760 2.142451 1.083568 41 H 8.239351 9.026734 8.651391 7.392864 6.419488 42 H 11.896470 12.887434 12.720131 11.530032 10.419652 43 H 11.021409 12.176225 12.282870 11.252859 9.998201 44 H 6.996889 8.149231 8.469586 7.717651 6.493487 45 H 5.341644 6.429123 6.724701 6.024313 4.851537 46 H 6.461706 7.448860 7.319251 6.159580 4.928095 47 H 6.817029 7.974602 8.117501 7.145015 5.828647 48 H 7.844168 8.946318 8.938182 7.824792 6.542702 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443014 2.785970 2.380744 1.390395 0.000000 31 C 1.394881 2.378963 2.720509 2.394061 1.384308 32 H 5.560195 5.493302 6.270984 7.038466 7.091829 33 H 3.049528 3.542880 3.917691 3.899495 3.446030 34 H 3.196781 3.609133 4.993479 5.876980 5.634949 35 H 2.758418 4.040121 4.998656 5.055694 4.099465 36 H 7.296785 8.316169 9.604989 10.031186 9.209375 37 H 8.304633 9.118479 10.487293 11.129038 10.480097 38 H 10.013924 10.597583 11.981770 12.807452 12.337656 39 H 8.132115 8.174917 9.462272 10.593238 10.567471 40 H 5.898396 6.137830 7.480905 8.486471 8.320488 41 H 2.146027 1.081634 2.146001 3.402902 3.867498 42 H 3.908179 3.404865 2.147681 1.083161 2.162233 43 H 3.410118 3.868864 3.377282 2.162213 1.083387 44 H 2.752543 3.992744 4.928279 4.987522 4.058871 45 H 3.461353 4.469162 5.690078 6.121621 5.430932 46 H 3.332385 3.678419 4.770684 5.476140 5.248311 47 H 4.010198 4.743017 5.666761 5.989979 5.425555 48 H 2.668765 3.205885 3.956693 4.270956 3.875647 31 32 33 34 35 31 C 0.000000 32 H 6.400393 0.000000 33 H 2.984011 4.162694 0.000000 34 H 4.434793 5.024599 4.939208 0.000000 35 H 2.823825 7.125647 4.718250 3.491065 0.000000 36 H 7.845900 8.834814 8.538035 5.235767 5.212362 37 H 9.101435 8.414151 9.218513 5.622411 6.806257 38 H 10.990944 9.136399 10.836859 6.999285 8.928250 39 H 9.422650 7.413247 9.462634 4.996016 8.072209 40 H 7.124816 6.524251 7.562846 2.752498 5.623855 41 H 3.367016 5.155055 4.125685 3.169519 4.522616 42 H 3.386795 7.796979 4.661503 6.930391 6.062984 43 H 2.135598 7.884418 3.962108 6.556522 4.572160 44 H 2.821539 5.160970 2.696463 3.633615 2.562785 45 H 4.113801 4.605193 3.796820 2.539776 3.070236 46 H 4.258950 7.389602 6.179849 2.648058 3.061398 47 H 4.432713 8.586342 6.758257 3.889284 2.512530 48 H 3.076791 7.833452 5.640687 3.743055 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336593 0.000000 38 H 4.726905 2.457405 0.000000 39 H 6.291847 4.957326 4.303442 0.000000 40 H 4.747469 4.298084 4.956549 2.472128 0.000000 41 H 8.219349 8.790200 10.065181 7.333031 5.455567 42 H 11.095112 12.212109 13.878819 11.571691 9.507910 43 H 9.719356 11.123954 13.085616 11.529299 9.238708 44 H 5.985884 7.000254 8.945435 8.242341 6.075918 45 H 4.836276 5.447296 7.241139 6.598881 4.561220 46 H 5.816745 6.899188 8.475807 6.380838 4.040745 47 H 5.393046 7.007442 8.908433 7.556034 5.157836 48 H 6.714311 8.125862 9.936822 8.085842 5.700276 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518512 0.000000 44 H 4.475549 5.984468 4.538675 0.000000 45 H 4.538527 7.176787 6.087466 1.771964 0.000000 46 H 3.518034 6.436022 6.082745 4.762086 4.411237 47 H 4.911891 6.909439 6.005986 4.907014 4.852956 48 H 3.563894 5.172195 4.573845 4.424169 4.756209 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319164 0.0729740 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4793400887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4368839375 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000005 0.000000 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2369 82. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2802 2683. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000214 0.000001681 0.000001552 2 9 0.000000311 0.000002061 0.000001290 3 9 -0.000001656 -0.000000448 -0.000000662 4 8 -0.000000644 -0.000000402 -0.000000468 5 7 0.000001627 -0.000000389 0.000000099 6 7 0.000001441 -0.000001082 -0.000000656 7 7 0.000002219 -0.000001122 -0.000000262 8 7 -0.000000059 0.000000144 0.000000397 9 7 -0.000000148 -0.000003162 -0.000002043 10 6 0.000002533 -0.000001801 -0.000000334 11 6 0.000001475 -0.000000582 0.000000130 12 6 0.000001225 0.000000199 0.000000458 13 6 0.000000061 0.000000499 0.000000203 14 6 -0.000000779 0.000000858 0.000000541 15 6 -0.000001507 0.000001438 0.000000538 16 6 -0.000000257 0.000001483 0.000000552 17 6 0.000000176 0.000001266 0.000000644 18 6 -0.000000113 0.000000660 0.000000244 19 6 -0.000000148 -0.000002478 -0.000001533 20 6 -0.000000103 -0.000000244 -0.000000242 21 6 0.000000626 -0.000000483 -0.000000200 22 6 0.000000299 -0.000001074 -0.000000776 23 6 0.000000016 -0.000001709 -0.000001108 24 6 -0.000000646 -0.000001816 -0.000001202 25 6 -0.000000648 -0.000000879 -0.000000656 26 6 -0.000000302 0.000000327 0.000000390 27 6 -0.000000797 0.000000049 -0.000000391 28 6 -0.000001440 0.000000099 -0.000000146 29 6 -0.000000638 0.000000670 0.000000489 30 6 -0.000000018 0.000001361 0.000000325 31 6 -0.000000362 0.000001170 0.000000810 32 1 0.000002263 -0.000002421 -0.000001136 33 1 0.000001764 -0.000000018 0.000000434 34 1 -0.000000287 -0.000000474 -0.000000070 35 1 -0.000000299 0.000001715 0.000001153 36 1 0.000000369 0.000001438 0.000000844 37 1 0.000001022 0.000000129 0.000000416 38 1 0.000000866 -0.000001035 -0.000000495 39 1 -0.000001006 -0.000002235 -0.000001664 40 1 -0.000000948 -0.000001004 -0.000000873 41 1 -0.000001007 -0.000000620 -0.000000597 42 1 -0.000001000 0.000000821 0.000000422 43 1 -0.000000065 0.000001899 0.000001177 44 1 0.000001215 0.000001017 0.000000804 45 1 0.000001252 0.000000227 0.000000362 46 1 -0.000002103 0.000000800 0.000000057 47 1 -0.000002073 0.000001899 0.000000749 48 1 -0.000001919 0.000001568 0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003162 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000656 RMS 0.000000121 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 DE= 1.62D-10 DEPred=-7.77D-12 R=-2.09D+01 Trust test=-2.09D+01 RLast= 5.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00058 0.00165 0.00291 0.00553 0.00661 Eigenvalues --- 0.00712 0.00917 0.01053 0.01464 0.01582 Eigenvalues --- 0.01653 0.01756 0.01799 0.01898 0.01984 Eigenvalues --- 0.02040 0.02093 0.02109 0.02180 0.02194 Eigenvalues --- 0.02230 0.02246 0.02271 0.02296 0.02347 Eigenvalues --- 0.02418 0.02470 0.02616 0.02894 0.03096 Eigenvalues --- 0.03132 0.03372 0.03787 0.04275 0.04573 Eigenvalues --- 0.04756 0.05191 0.05369 0.05452 0.05527 Eigenvalues --- 0.05770 0.05862 0.06361 0.06684 0.07136 Eigenvalues --- 0.07652 0.08332 0.08641 0.08972 0.11606 Eigenvalues --- 0.11772 0.12776 0.13535 0.14193 0.14290 Eigenvalues --- 0.14548 0.15069 0.15184 0.15267 0.15718 Eigenvalues --- 0.15757 0.15962 0.16010 0.16471 0.16817 Eigenvalues --- 0.17335 0.17893 0.18825 0.19531 0.20464 Eigenvalues --- 0.20722 0.21168 0.21804 0.22024 0.22422 Eigenvalues --- 0.22535 0.22702 0.22898 0.23477 0.23987 Eigenvalues --- 0.24554 0.24739 0.26158 0.27105 0.27499 Eigenvalues --- 0.27613 0.28337 0.29112 0.30291 0.30393 Eigenvalues --- 0.30807 0.32120 0.33308 0.34172 0.34278 Eigenvalues --- 0.34351 0.34519 0.34634 0.34773 0.35011 Eigenvalues --- 0.35206 0.35485 0.35502 0.35553 0.35628 Eigenvalues --- 0.35765 0.35991 0.36192 0.36337 0.36956 Eigenvalues --- 0.37860 0.38516 0.38774 0.40322 0.40533 Eigenvalues --- 0.41679 0.41922 0.42859 0.44001 0.44301 Eigenvalues --- 0.45210 0.45456 0.45596 0.46825 0.47433 Eigenvalues --- 0.48485 0.48752 0.49314 0.49666 0.50512 Eigenvalues --- 0.51195 0.52203 0.52945 0.54189 0.59187 Eigenvalues --- 0.61678 0.66663 1.26477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 176 175 174 173 172 RFO step: Lambda=-8.88133850D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.23090 0.22306 0.00518 0.12539 0.41547 Iteration 1 RMS(Cart)= 0.00001403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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0.01591 D89 3.13799 0.00000 0.00000 0.00000 0.00001 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00604 0.00000 0.00000 0.00000 0.00001 0.00605 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14159 0.00000 0.00000 0.00000 -0.00001 3.14158 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00403 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13508 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10964 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02718 0.00000 0.00000 0.00000 0.00000 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02217 0.00000 0.00000 0.00000 0.00000 -0.02216 D106 3.10870 0.00000 0.00000 0.00000 0.00000 3.10870 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00239 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.465675D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927628 6.677162 2 9 0 -2.007179 10.812292 2.835670 3 9 0 2.411851 9.469672 -0.000262 4 8 0 1.072981 8.393456 4.471027 5 7 0 1.117293 11.169561 5.084518 6 7 0 2.151592 10.906403 5.915080 7 7 0 2.699975 12.550463 4.462609 8 7 0 -0.511361 7.358191 6.486196 9 7 0 3.789777 4.282003 11.978687 10 6 0 3.071514 11.759026 5.503601 11 6 0 1.464413 12.145029 4.227305 12 6 0 -0.104903 10.396113 5.145252 13 6 0 -0.064508 9.169017 4.193342 14 6 0 -1.365192 8.319390 4.372095 15 6 0 -1.373701 7.104179 3.433480 16 6 0 -1.499353 7.859265 5.800297 17 6 0 -2.209255 7.235648 8.040486 18 6 0 -0.890928 7.007124 7.765300 19 6 0 2.997865 4.744358 11.268500 20 6 0 0.109710 6.429042 8.681390 21 6 0 -0.108382 6.398529 10.064210 22 6 0 0.832836 5.843708 10.916368 23 6 0 2.017538 5.316282 10.389660 24 6 0 2.251320 5.349040 9.010580 25 6 0 1.300644 5.902688 8.167359 26 6 0 0.062358 9.652422 2.751273 27 6 0 1.187877 9.325568 1.997016 28 6 0 1.313104 9.799834 0.701457 29 6 0 0.352731 10.600404 0.105755 30 6 0 -0.775803 10.932648 0.846850 31 6 0 -0.899416 10.457764 2.141267 32 1 0 4.042494 11.816309 5.974895 33 1 0 0.795164 12.524380 3.468602 34 1 0 0.904887 7.946725 5.320351 35 1 0 -2.219820 8.956949 4.135781 36 1 0 -2.757767 7.022020 8.945703 37 1 0 -1.011568 6.825653 10.485806 38 1 0 0.658248 5.825555 11.985922 39 1 0 3.170059 4.940567 8.605506 40 1 0 1.475480 5.924372 7.098209 41 1 0 1.961235 8.705593 2.430006 42 1 0 0.485207 10.953977 -0.909466 43 1 0 -1.559170 11.555904 0.432585 44 1 0 -0.946180 11.045191 4.900588 45 1 0 -0.210390 10.061391 6.177542 46 1 0 -0.494476 6.482335 3.614598 47 1 0 -2.270264 6.502756 3.599895 48 1 0 -1.365002 7.426585 2.389905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904079 0.000000 3 F 8.727956 5.419683 0.000000 4 O 4.649238 4.244119 4.789911 0.000000 5 N 5.471775 3.866171 5.515478 2.843430 0.000000 6 N 5.993302 5.175616 6.092881 3.092507 1.352354 7 N 7.660527 5.274985 5.430609 4.464067 2.190559 8 N 2.553187 5.243532 7.421433 2.764565 4.375358 9 N 9.348875 12.642948 13.126531 8.980533 10.104959 10 C 7.268698 5.814403 5.997399 4.048136 2.083766 11 C 6.607262 3.970490 5.091905 3.779805 1.344189 12 C 4.096425 3.020932 5.802470 2.419220 1.447643 13 C 4.035577 2.884024 4.879453 1.404452 2.488579 14 C 2.848902 2.997884 5.891240 2.441303 3.846264 15 C 3.717707 3.809038 5.631745 2.953810 5.045623 16 C 1.733277 4.215124 7.178957 2.944354 4.279864 17 C 1.718019 6.318491 9.539345 4.985441 5.939641 18 C 2.539618 6.326656 8.790702 4.078123 5.342792 19 C 8.191633 11.531821 12.233438 7.951523 9.113803 20 C 3.986086 7.607006 9.482424 4.744889 6.035332 21 C 4.704326 8.679777 10.820217 6.054671 7.004453 22 C 6.078639 9.902029 11.610930 6.935510 7.902917 23 C 6.760641 10.171884 11.196276 6.737313 7.950839 24 C 6.292520 9.279625 9.909624 5.591465 7.111852 25 C 4.975499 7.966983 8.981548 4.463029 6.105529 26 C 5.265180 2.373900 3.622770 2.358794 2.976345 27 C 6.429377 3.622440 2.346913 2.646274 3.596938 28 C 7.599728 4.074827 1.344865 4.030536 4.596272 29 C 7.843492 3.614762 2.351546 4.944187 5.069179 30 C 6.923742 2.342259 3.608190 4.795849 4.647340 31 C 5.599876 1.354631 4.065336 3.685038 3.638200 32 H 8.069188 6.889218 6.623308 4.774469 3.125357 33 H 6.765679 3.344395 4.896727 4.259880 2.133187 34 H 4.127232 4.781761 5.735785 0.974256 3.238426 35 H 2.848820 2.275478 6.230739 3.357448 4.114860 36 H 2.453914 7.229249 10.618203 6.047990 6.864906 37 H 4.432358 8.683842 11.343203 6.555983 7.250896 38 H 6.777355 10.756355 12.650033 7.952343 8.740624 39 H 7.114992 9.724811 9.754328 5.780492 7.443895 40 H 4.914951 7.361380 7.989633 3.627735 5.629854 41 H 6.571683 4.511214 2.587097 2.247709 3.718846 42 H 8.877665 4.500901 2.596492 5.987609 6.031074 43 H 7.363063 2.555090 4.506521 5.765268 5.380817 44 H 4.130917 2.333206 6.146297 3.360541 2.075383 45 H 3.541882 3.867869 6.737324 2.709472 2.045845 46 H 4.208360 4.652260 5.517077 2.615870 5.169966 47 H 3.467280 4.384673 6.609533 3.938389 5.954722 48 H 4.613206 3.474782 4.914440 3.348084 5.237613 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472953 6.431740 0.000000 9 N 9.128727 11.227045 7.624314 0.000000 10 C 1.320052 1.359440 5.759326 9.917082 0.000000 11 C 2.203405 1.321499 5.649787 11.283546 2.088229 12 C 2.438196 3.602023 3.345492 9.962264 3.474992 13 C 3.300605 4.375964 2.955664 9.967448 4.273121 14 C 4.630465 5.868199 2.474339 10.036655 5.726758 15 C 5.748300 6.878660 3.182331 10.375295 6.761134 16 C 4.756851 6.436701 1.302944 8.885055 6.015729 17 C 6.083484 8.071493 2.305141 7.760272 7.401571 18 C 5.280590 7.384509 1.379647 6.862064 6.587625 19 C 8.206466 10.360703 6.482068 1.159855 9.079926 20 C 5.645221 7.872699 2.463315 5.387470 6.875999 21 C 6.530214 8.781293 3.726328 4.831206 7.723071 22 C 7.237602 9.493038 4.871031 3.508696 8.324705 23 C 7.161654 9.377048 5.079542 2.595298 8.154348 24 C 6.362103 8.529116 4.247541 3.509285 7.352519 25 C 5.552841 7.737973 2.868476 4.832041 6.672952 26 C 3.993375 4.276020 4.420668 11.308414 4.590001 27 C 4.333476 4.331921 5.187554 11.482212 4.665398 28 C 5.395315 4.861650 6.538616 12.796730 5.476406 29 C 6.089154 5.319254 7.208927 13.881714 6.153936 30 C 5.852973 5.269922 6.681983 13.747487 6.096727 31 C 4.873561 4.766932 5.351295 12.526109 5.363474 32 H 2.099290 2.151360 6.393266 9.637176 1.080835 33 H 3.231563 2.148729 6.123920 12.219903 3.147817 34 H 3.266140 5.015224 1.926480 8.129343 4.388791 35 H 5.106420 6.101192 3.316522 10.930762 6.141724 36 H 6.955208 8.969324 3.347914 7.718615 8.262434 37 H 6.895625 9.100984 4.065794 5.634870 8.113698 38 H 8.056068 10.295304 5.827859 3.491286 9.113201 39 H 6.623207 8.677274 4.887661 3.492293 7.491522 40 H 5.165032 7.235390 2.525457 5.645566 6.255660 41 H 4.126203 4.411377 4.937804 10.681247 4.472489 42 H 7.025207 6.026040 8.283638 14.884217 6.961646 43 H 6.652019 5.947315 7.440760 14.657194 6.870203 44 H 3.262613 3.968894 4.036978 10.875177 4.124930 45 H 2.522279 4.196034 2.737360 9.113503 3.755936 46 H 5.645022 6.909836 3.002246 9.651646 6.642897 47 H 6.656201 7.875425 3.486581 10.576389 7.732209 48 H 6.074737 6.861069 4.184852 11.331588 6.938863 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345953 1.553554 0.000000 14 C 4.760582 2.549290 1.563840 0.000000 15 C 5.839112 3.921332 2.560260 1.535516 0.000000 16 C 5.442976 2.968026 2.521217 1.506478 2.487522 17 C 7.220679 4.774852 4.810235 3.917146 4.684009 18 C 6.668067 4.355197 4.256246 3.668897 4.359720 19 C 10.329561 8.891775 8.888959 8.909406 9.277224 20 C 7.372015 5.318645 5.261216 4.931407 5.495169 21 C 8.340588 6.338520 6.491888 6.137544 6.787161 22 C 9.211357 7.410096 7.553938 7.334019 7.902607 23 C 9.214789 7.603503 7.587676 7.528121 7.942639 24 C 8.347718 6.779786 6.569708 6.589209 6.879341 25 C 7.383608 5.594601 5.322157 5.229833 5.568242 26 C 3.218310 2.512407 1.526217 2.538097 3.003534 27 C 3.605554 3.567735 2.533145 3.629263 3.682347 28 C 4.237268 4.702511 3.806443 4.778971 4.685022 29 C 4.539700 5.064355 4.351015 5.133804 5.126199 30 C 4.232719 4.383405 3.849071 4.427624 4.658896 31 C 3.575766 3.107890 2.562997 3.125090 3.625093 32 H 3.131873 4.461633 5.200919 6.636300 7.615651 33 H 1.080478 2.854960 3.538750 4.813043 5.838133 34 H 4.374194 2.655153 1.924545 2.488237 3.076058 35 H 4.872967 2.750109 2.166484 1.092115 2.154508 36 H 8.144649 5.732854 5.869256 4.953819 5.683924 37 H 8.578757 6.487815 6.781104 6.303472 7.067108 38 H 10.039014 8.262395 8.510313 8.263407 8.883016 39 H 8.601287 7.243046 6.914434 7.064468 7.216428 40 H 6.851189 5.129144 4.619257 4.608386 4.789574 41 H 3.912395 3.807801 2.725391 3.871173 3.833183 42 H 5.363196 6.108933 5.433868 6.185460 6.094068 43 H 4.887640 5.066482 4.698355 5.102194 5.371929 44 H 2.733846 1.090371 2.190336 2.808000 4.226909 45 H 3.309069 1.090316 2.180518 2.761842 4.198604 46 H 6.023185 4.220466 2.781740 2.169497 1.092030 47 H 6.795344 4.715416 3.510909 2.171545 1.092350 48 H 5.800460 4.242391 2.824843 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734911 6.613675 5.702213 0.000000 20 C 3.596570 2.537513 1.474679 4.227615 0.000000 21 C 4.716938 3.034780 2.503548 3.719592 1.400245 22 C 5.972918 4.411633 3.775464 2.453552 2.420878 23 C 6.316449 5.202726 4.266777 1.435443 2.792172 24 C 5.538474 4.939342 3.764796 2.453808 2.421005 25 C 4.155858 3.756630 2.486849 3.720129 1.399856 26 C 3.866640 6.243139 5.748637 10.259115 6.749719 27 C 4.882233 7.240980 6.555129 10.498760 7.364317 28 C 6.137907 8.534835 7.909164 11.834638 8.745841 29 C 6.585733 8.991402 8.551432 12.880096 9.539436 30 C 5.874168 8.214073 7.955372 12.694341 9.080012 31 C 4.527762 6.848248 6.598238 11.451558 7.747397 32 H 6.811810 8.020816 7.118460 8.895279 7.198233 33 H 5.697799 7.609161 7.193374 11.234725 8.049606 34 H 2.453236 4.195550 3.175780 7.072212 3.772566 35 H 2.120047 4.267284 4.329109 9.790089 5.699087 36 H 3.489722 1.079778 2.208769 6.611386 2.940053 37 H 4.822891 2.753568 2.729219 4.584751 2.161129 38 H 6.859532 5.077145 4.648624 2.675348 3.403678 39 H 6.179919 5.875684 4.633381 2.675759 3.403976 40 H 3.778626 4.023009 2.686494 4.593628 2.150926 41 H 4.904163 7.143613 6.283709 9.740891 6.905841 42 H 7.650925 10.059212 9.629277 13.898765 10.611341 43 H 6.517749 8.773105 8.654863 13.586050 9.854575 44 H 3.356427 5.095776 4.951324 9.788068 6.059554 45 H 2.579360 3.930756 3.508939 8.030043 4.423311 46 H 2.771821 4.805874 4.202488 8.590647 5.102966 47 H 2.697441 4.501077 4.416735 9.468508 5.611711 48 H 3.440354 5.716492 5.412538 10.249800 6.538551 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414384 2.789152 2.407577 1.386121 0.000000 26 C 8.005999 9.042605 8.998321 7.905035 6.702824 27 C 8.679139 9.581453 9.338050 8.132267 7.057050 28 C 10.062338 10.964761 10.698586 9.472663 8.421853 29 C 10.818466 11.820575 11.681277 10.510821 9.378515 30 C 10.293853 11.396500 11.419787 10.343434 9.121512 31 C 8.937346 10.064423 10.147879 9.122152 7.867832 32 H 7.956420 8.389995 8.114243 7.365409 6.877177 33 H 9.046794 10.005099 10.067369 9.182560 8.135148 34 H 5.091937 5.978568 5.818515 4.709420 3.527062 35 H 6.793376 8.061473 8.385742 7.534704 6.162451 36 H 2.942625 4.261968 5.272390 5.281480 4.281287 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147641 40 H 3.395674 3.872704 3.390759 2.142451 1.083569 41 H 8.239353 9.026739 8.651398 7.392872 6.419493 42 H 11.896471 12.887437 12.720137 11.530038 10.419656 43 H 11.021411 12.176229 12.282876 11.252865 9.998205 44 H 6.996882 8.149228 8.469588 7.717653 6.493485 45 H 5.341643 6.429124 6.724705 6.024315 4.851536 46 H 6.461701 7.448855 7.319245 6.159575 4.928091 47 H 6.817034 7.974606 8.117504 7.145019 5.828653 48 H 7.844166 8.946315 8.938178 7.824788 6.542699 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378963 2.720508 2.394060 1.384308 32 H 5.560183 5.493283 6.270957 7.038437 7.091805 33 H 3.049543 3.542907 3.917717 3.899510 3.446032 34 H 3.196782 3.609134 4.993479 5.876980 5.634950 35 H 2.758420 4.040123 4.998658 5.055697 4.099468 36 H 7.296785 8.316170 9.604990 10.031187 9.209376 37 H 8.304633 9.118480 10.487294 11.129039 10.480098 38 H 10.013928 10.597587 11.981773 12.807455 12.337659 39 H 8.132123 8.174926 9.462281 10.593246 10.567479 40 H 5.898400 6.137835 7.480910 8.486475 8.320493 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908179 3.404864 2.147681 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752546 3.992747 4.928284 4.987528 4.058878 45 H 3.461353 4.469159 5.690075 6.121620 5.430935 46 H 3.332394 3.678432 4.770696 5.476152 5.248320 47 H 4.010197 4.743019 5.666762 5.989979 5.425552 48 H 2.668762 3.205883 3.956693 4.270957 3.875648 31 32 33 34 35 31 C 0.000000 32 H 6.400377 0.000000 33 H 2.984011 4.162694 0.000000 34 H 4.434794 5.024609 4.939225 0.000000 35 H 2.823827 7.125648 4.718243 3.491068 0.000000 36 H 7.845901 8.834844 8.538028 5.235770 5.212359 37 H 9.101436 8.414185 9.218509 5.622413 6.806256 38 H 10.990947 9.136449 10.836870 6.999288 8.928249 39 H 9.422658 7.413305 9.462670 4.996022 8.072210 40 H 7.124819 6.524287 7.562869 2.752502 5.623855 41 H 3.367017 5.155040 4.125718 3.169519 4.522618 42 H 3.386795 7.796945 4.661515 6.930391 6.062987 43 H 2.135598 7.884393 3.962100 6.556523 4.572163 44 H 2.821545 5.160971 2.696454 3.633612 2.562781 45 H 4.113804 4.605196 3.796816 2.539770 3.070242 46 H 4.258958 7.389613 6.179871 2.648065 3.061398 47 H 4.432710 8.586350 6.758258 3.889293 2.512525 48 H 3.076790 7.833444 5.640693 3.743054 2.474027 36 37 38 39 40 36 H 0.000000 37 H 2.336598 0.000000 38 H 4.726904 2.457403 0.000000 39 H 6.291844 4.957326 4.303442 0.000000 40 H 4.747467 4.298084 4.956549 2.472128 0.000000 41 H 8.219350 8.790202 10.065185 7.333040 5.455572 42 H 11.095113 12.212110 13.878822 11.571699 9.507914 43 H 9.719357 11.123955 13.085620 11.529307 9.238712 44 H 5.985875 7.000245 8.945432 8.242346 6.075916 45 H 4.836282 5.447295 7.241141 6.598885 4.561218 46 H 5.816736 6.899184 8.475801 6.380833 4.040742 47 H 5.393046 7.007449 8.908436 7.556037 5.157841 48 H 6.714309 8.125863 9.936820 8.085837 5.700273 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475552 5.984474 4.538682 0.000000 45 H 4.538521 7.176786 6.087471 1.771965 0.000000 46 H 3.518047 6.436033 6.082753 4.762086 4.411238 47 H 4.911896 6.909438 6.005981 4.907007 4.852960 48 H 3.563891 5.172197 4.573847 4.424167 4.756209 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319168 0.0729737 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4787169025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4362607627 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000002 0.000002 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3671 3581. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3673 3560. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000120 0.000001963 0.000001173 2 9 0.000000389 0.000001835 0.000001315 3 9 -0.000001605 -0.000000559 -0.000000679 4 8 -0.000000346 -0.000000290 -0.000000519 5 7 0.000001589 -0.000000369 0.000000352 6 7 0.000001548 -0.000001188 -0.000000215 7 7 0.000002314 -0.000001568 -0.000000587 8 7 -0.000000446 0.000000451 0.000000088 9 7 0.000000014 -0.000003104 -0.000002083 10 6 0.000001945 -0.000001473 -0.000000581 11 6 0.000001798 -0.000000488 -0.000000023 12 6 0.000001258 0.000000422 0.000000351 13 6 -0.000000212 0.000000205 0.000000336 14 6 -0.000000551 0.000001331 0.000000550 15 6 -0.000001824 0.000001365 0.000000454 16 6 -0.000000378 0.000001099 0.000000595 17 6 0.000000221 0.000001234 0.000000819 18 6 -0.000000065 0.000000385 0.000000385 19 6 -0.000000131 -0.000002357 -0.000001304 20 6 -0.000000028 -0.000000293 -0.000000188 21 6 0.000000533 -0.000000428 0.000000055 22 6 0.000000358 -0.000001144 -0.000000633 23 6 -0.000000088 -0.000001851 -0.000001251 24 6 -0.000000579 -0.000001732 -0.000001181 25 6 -0.000000529 -0.000001073 -0.000000884 26 6 -0.000000279 0.000000397 0.000000205 27 6 -0.000000872 -0.000000027 -0.000000231 28 6 -0.000001136 0.000000138 -0.000000163 29 6 -0.000000696 0.000000679 0.000000267 30 6 -0.000000308 0.000001394 0.000000744 31 6 -0.000000210 0.000001307 0.000000793 32 1 0.000002242 -0.000002432 -0.000001011 33 1 0.000001804 0.000000026 0.000000377 34 1 -0.000000519 -0.000000430 -0.000000199 35 1 -0.000000212 0.000001756 0.000001080 36 1 0.000000447 0.000001453 0.000001011 37 1 0.000000934 0.000000105 0.000000279 38 1 0.000000891 -0.000001121 -0.000000496 39 1 -0.000000987 -0.000002203 -0.000001627 40 1 -0.000000990 -0.000000949 -0.000000815 41 1 -0.000001086 -0.000000587 -0.000000618 42 1 -0.000000968 0.000000824 0.000000303 43 1 -0.000000089 0.000001919 0.000001195 44 1 0.000001315 0.000000938 0.000000855 45 1 0.000001203 0.000000216 0.000000377 46 1 -0.000001912 0.000000770 0.000000060 47 1 -0.000001956 0.000001934 0.000000750 48 1 -0.000001920 0.000001524 0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003104 RMS 0.000001079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000356 RMS 0.000000093 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 DE= 2.09D-11 DEPred=-1.47D-11 R=-1.43D+00 Trust test=-1.43D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00003 0.00111 0.00210 0.00411 Eigenvalues --- 0.00441 0.00520 0.00809 0.01119 0.01309 Eigenvalues --- 0.01478 0.01645 0.01716 0.01788 0.01877 Eigenvalues --- 0.01928 0.01946 0.02043 0.02077 0.02157 Eigenvalues --- 0.02177 0.02189 0.02210 0.02218 0.02315 Eigenvalues --- 0.02328 0.02468 0.02506 0.02641 0.02890 Eigenvalues --- 0.02930 0.03186 0.03411 0.03773 0.04220 Eigenvalues --- 0.04544 0.04828 0.05027 0.05292 0.05389 Eigenvalues --- 0.05443 0.05707 0.06392 0.06455 0.06847 Eigenvalues --- 0.07426 0.08130 0.08402 0.08946 0.10843 Eigenvalues --- 0.11569 0.12050 0.13058 0.13360 0.14396 Eigenvalues --- 0.14634 0.14900 0.15062 0.15206 0.15623 Eigenvalues --- 0.15861 0.15935 0.15979 0.16013 0.16492 Eigenvalues --- 0.16846 0.17885 0.18545 0.19256 0.20401 Eigenvalues --- 0.21041 0.21251 0.21561 0.21804 0.22039 Eigenvalues --- 0.22328 0.22637 0.22978 0.23095 0.23658 Eigenvalues --- 0.24237 0.24768 0.25291 0.25961 0.26652 Eigenvalues --- 0.27374 0.28289 0.29334 0.29787 0.30367 Eigenvalues --- 0.30935 0.32092 0.32589 0.33275 0.34222 Eigenvalues --- 0.34405 0.34548 0.34615 0.34779 0.34874 Eigenvalues --- 0.35288 0.35368 0.35501 0.35578 0.35603 Eigenvalues --- 0.35698 0.35987 0.36092 0.36251 0.36702 Eigenvalues --- 0.37440 0.37730 0.38385 0.39430 0.40062 Eigenvalues --- 0.41456 0.41986 0.42764 0.43573 0.44356 Eigenvalues --- 0.44572 0.45045 0.46054 0.46823 0.47636 Eigenvalues --- 0.48312 0.48664 0.49450 0.50150 0.50867 Eigenvalues --- 0.51867 0.51878 0.52625 0.53902 0.59325 Eigenvalues --- 0.61351 0.64984 1.26657 Eigenvalue 1 is 5.58D-09 Eigenvector: D73 D74 D75 D76 A85 1 0.33621 0.32011 0.28602 0.26992 -0.17393 D68 D66 D64 D67 D65 1 -0.17172 -0.16941 -0.16836 -0.15557 -0.15326 Eigenvalue 2 is 2.70D-05 Eigenvector: D60 D54 D62 D61 D56 1 -0.26639 -0.24640 -0.24596 -0.24196 -0.22596 D57 D55 D59 D58 D75 1 -0.22381 -0.22197 -0.20338 -0.19938 0.14793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 177 176 175 174 173 RFO step: Lambda=-7.43995150D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.27452 0.25107 0.17130 0.01329 0.28982 Iteration 1 RMS(Cart)= 0.00001122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 -0.00001 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90808 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 0.00000 0.00000 0.00000 0.00000 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 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0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14148 0.00000 0.00000 0.00000 0.00001 3.14149 A85 3.14191 0.00000 0.00000 0.00000 0.00000 3.14191 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12763 0.00000 0.00000 -0.00001 -0.00001 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11308 0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.26405 0.00000 0.00000 0.00000 0.00001 1.26406 D6 -0.84942 0.00000 0.00000 0.00000 0.00001 -0.84941 D7 -2.95043 0.00000 0.00000 0.00000 0.00000 -2.95043 D8 0.00509 0.00000 0.00000 -0.00001 -0.00001 0.00508 D9 3.08665 0.00000 0.00000 -0.00001 -0.00001 3.08664 D10 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D11 -3.14019 0.00000 0.00000 0.00001 0.00001 -3.14019 D12 -3.08129 0.00000 0.00000 0.00001 0.00001 -3.08128 D13 0.06780 0.00000 0.00000 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Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.591110D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992895 7.927632 6.677165 2 9 0 -2.007198 10.812263 2.835659 3 9 0 2.411860 9.469693 -0.000254 4 8 0 1.072985 8.393465 4.471027 5 7 0 1.117290 11.169571 5.084513 6 7 0 2.151583 10.906416 5.915084 7 7 0 2.699984 12.550456 4.462597 8 7 0 -0.511356 7.358190 6.486196 9 7 0 3.789774 4.281998 11.978694 10 6 0 3.071513 11.759025 5.503597 11 6 0 1.464419 12.145028 4.227292 12 6 0 -0.104906 10.396122 5.145245 13 6 0 -0.064510 9.169021 4.193340 14 6 0 -1.365191 8.319393 4.372097 15 6 0 -1.373703 7.104180 3.433483 16 6 0 -1.499348 7.859270 5.800300 17 6 0 -2.209249 7.235649 8.040487 18 6 0 -0.890923 7.007122 7.765301 19 6 0 2.997859 4.744351 11.268509 20 6 0 0.109713 6.429034 8.681391 21 6 0 -0.108378 6.398529 10.064212 22 6 0 0.832835 5.843703 10.916370 23 6 0 2.017534 5.316268 10.389666 24 6 0 2.251317 5.349021 9.010587 25 6 0 1.300644 5.902671 8.167362 26 6 0 0.062356 9.652423 2.751271 27 6 0 1.187881 9.325580 1.997020 28 6 0 1.313108 9.799849 0.701462 29 6 0 0.352731 10.600410 0.105756 30 6 0 -0.775812 10.932641 0.846846 31 6 0 -0.899426 10.457756 2.141262 32 1 0 4.042492 11.816308 5.974895 33 1 0 0.795176 12.524380 3.468584 34 1 0 0.904893 7.946732 5.320351 35 1 0 -2.219821 8.956951 4.135787 36 1 0 -2.757762 7.022020 8.945703 37 1 0 -1.011558 6.825665 10.485806 38 1 0 0.658247 5.825559 11.985925 39 1 0 3.170056 4.940546 8.605513 40 1 0 1.475484 5.924355 7.098212 41 1 0 1.961244 8.705612 2.430011 42 1 0 0.485208 10.953987 -0.909464 43 1 0 -1.559185 11.555886 0.432576 44 1 0 -0.946181 11.045201 4.900578 45 1 0 -0.210395 10.061399 6.177534 46 1 0 -0.494483 6.482330 3.614608 47 1 0 -2.270271 6.502764 3.599896 48 1 0 -1.364997 7.426583 2.389907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904066 0.000000 3 F 8.727958 5.419684 0.000000 4 O 4.649239 4.244119 4.789907 0.000000 5 N 5.471776 3.866192 5.515465 2.843430 0.000000 6 N 5.993294 5.175634 6.092876 3.092507 1.352353 7 N 7.660527 5.275017 5.430576 4.464053 2.190557 8 N 2.553188 5.243528 7.421433 2.764567 4.375366 9 N 9.348875 12.642956 13.126539 8.980543 10.104977 10 C 7.268691 5.814427 5.997379 4.048124 2.083764 11 C 6.607265 3.970520 5.091876 3.779795 1.344188 12 C 4.096426 3.020940 5.802459 2.419222 1.447644 13 C 4.035576 2.884022 4.879451 1.404454 2.488583 14 C 2.848900 2.997869 5.891244 2.441306 3.846266 15 C 3.717704 3.809014 5.631757 2.953817 5.045627 16 C 1.733276 4.215114 7.178959 2.944356 4.279865 17 C 1.718019 6.318483 9.539346 4.985443 5.939646 18 C 2.539619 6.326653 8.790704 4.078127 5.342801 19 C 8.191633 11.531830 12.233449 7.951536 9.113824 20 C 3.986088 7.607010 9.482428 4.744896 6.035349 21 C 4.704326 8.679778 10.820218 6.054676 7.004463 22 C 6.078638 9.902034 11.610935 6.935517 7.902933 23 C 6.760642 10.171895 11.196288 6.737328 7.950864 24 C 6.292524 9.279639 9.909640 5.591485 7.111883 25 C 4.975504 7.966993 8.981559 4.463045 6.105556 26 C 5.265178 2.373901 3.622768 2.358794 2.976347 27 C 6.429378 3.622440 2.346912 2.646271 3.596929 28 C 7.599728 4.074826 1.344866 4.030533 4.596261 29 C 7.843492 3.614764 2.351547 4.944186 5.069173 30 C 6.923738 2.342259 3.608192 4.795848 4.647343 31 C 5.599870 1.354629 4.065338 3.685038 3.638207 32 H 8.069179 6.889242 6.623290 4.774457 3.125356 33 H 6.765690 3.344434 4.896694 4.259875 2.133188 34 H 4.127234 4.781761 5.735783 0.974257 3.238429 35 H 2.848814 2.275462 6.230747 3.357451 4.114861 36 H 2.453913 7.229242 10.618203 6.047992 6.864911 37 H 4.432356 8.683837 11.343198 6.555980 7.250895 38 H 6.777351 10.756356 12.650034 7.952348 8.740634 39 H 7.114997 9.724826 9.754346 5.780513 7.443927 40 H 4.914959 7.361392 7.989646 3.627755 5.629883 41 H 6.571686 4.511215 2.587095 2.247708 3.718835 42 H 8.877666 4.500902 2.596494 5.987608 6.031067 43 H 7.363059 2.555093 4.506522 5.765269 5.380825 44 H 4.130924 2.333218 6.146285 3.360543 2.075383 45 H 3.541878 3.867871 6.737314 2.709471 2.045846 46 H 4.208350 4.652245 5.517101 2.615883 5.169977 47 H 3.467278 4.384638 6.609546 3.938398 5.954725 48 H 4.613207 3.474759 4.914450 3.348086 5.237615 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472954 6.431740 0.000000 9 N 9.128743 11.227054 7.624317 0.000000 10 C 1.320051 1.359440 5.759322 9.917092 0.000000 11 C 2.203405 1.321499 5.649792 11.283561 2.088230 12 C 2.438194 3.602022 3.345502 9.962283 3.474990 13 C 3.300608 4.375960 2.955667 9.967459 4.273118 14 C 4.630464 5.868196 2.474340 10.036660 5.726753 15 C 5.748303 6.878657 3.182329 10.375300 6.761131 16 C 4.756845 6.436697 1.302944 8.885057 6.015721 17 C 6.083480 8.071495 2.305142 7.760271 7.401567 18 C 5.280591 7.384512 1.379648 6.862063 6.587624 19 C 8.206484 10.360716 6.482072 1.159855 9.079939 20 C 5.645231 7.872708 2.463319 5.387468 6.876005 21 C 6.530217 8.781298 3.726330 4.831204 7.723072 22 C 7.237612 9.493048 4.871033 3.508696 8.324712 23 C 7.161676 9.377065 5.079548 2.595296 8.154365 24 C 6.362132 8.529137 4.247549 3.509280 7.352541 25 C 5.552865 7.737989 2.868484 4.832039 6.672968 26 C 3.993380 4.276016 4.420669 11.308423 4.589999 27 C 4.333473 4.331899 5.187555 11.482220 4.665384 28 C 5.395312 4.861625 6.538617 12.796738 5.476391 29 C 6.089155 5.319242 7.208929 13.881724 6.153929 30 C 5.852979 5.269928 6.681984 13.747497 6.096733 31 C 4.873569 4.766942 5.351295 12.526118 5.363483 32 H 2.099290 2.151359 6.393259 9.637183 1.080834 33 H 3.231564 2.148729 6.123931 12.219920 3.147817 34 H 3.266141 5.015213 1.926483 8.129351 4.388781 35 H 5.106416 6.101194 3.316521 10.930764 6.141721 36 H 6.955203 8.969327 3.347914 7.718613 8.262431 37 H 6.895614 9.100979 4.065792 5.634869 8.113687 38 H 8.056071 10.295310 5.827860 3.491289 9.113203 39 H 6.623240 8.677295 4.887668 3.492289 7.491546 40 H 5.165059 7.235405 2.525467 5.645563 6.255676 41 H 4.126198 4.411345 4.937807 10.681256 4.472467 42 H 7.025207 6.026026 8.283640 14.884227 6.961639 43 H 6.652030 5.947332 7.440760 14.657205 6.870217 44 H 3.262610 3.968897 4.036992 10.875197 4.124930 45 H 2.522275 4.196036 2.737368 9.113522 3.755934 46 H 5.645033 6.909837 3.002238 9.651645 6.642899 47 H 6.656203 7.875422 3.486584 10.576398 7.732206 48 H 6.074739 6.861063 4.184849 11.331589 6.938857 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345952 1.553555 0.000000 14 C 4.760582 2.549290 1.563839 0.000000 15 C 5.839111 3.921333 2.560261 1.535516 0.000000 16 C 5.442977 2.968028 2.521216 1.506478 2.487523 17 C 7.220686 4.774860 4.810236 3.917144 4.684005 18 C 6.668075 4.355208 4.256251 3.668898 4.359718 19 C 10.329578 8.891796 8.888972 8.909412 9.277229 20 C 7.372029 5.318664 5.261225 4.931411 5.495169 21 C 8.340598 6.338533 6.491894 6.137545 6.787161 22 C 9.211372 7.410113 7.553946 7.334021 7.902608 23 C 9.214812 7.603527 7.587692 7.528128 7.942644 24 C 8.347744 6.779815 6.569728 6.589220 6.879349 25 C 7.383630 5.594628 5.322174 5.229843 5.568247 26 C 3.218306 2.512404 1.526216 2.538097 3.003534 27 C 3.605533 3.567727 2.533143 3.629267 3.682357 28 C 4.237243 4.702500 3.806440 4.778974 4.685031 29 C 4.539686 5.064347 4.351012 5.133806 5.126204 30 C 4.232721 4.383400 3.849069 4.427621 4.658892 31 C 3.575775 3.107888 2.562995 3.125085 3.625085 32 H 3.131873 4.461631 5.200916 6.636294 7.615648 33 H 1.080478 2.854964 3.538752 4.813049 5.838136 34 H 4.374190 2.655159 1.924548 2.488241 3.076063 35 H 4.872970 2.750107 2.166484 1.092116 2.154508 36 H 8.144656 5.732861 5.869257 4.953817 5.683919 37 H 8.578758 6.487818 6.781102 6.303469 7.067106 38 H 10.039024 8.262407 8.510318 8.263407 8.883015 39 H 8.601313 7.243076 6.914455 7.064480 7.216437 40 H 6.851210 5.129174 4.619277 4.608399 4.789582 41 H 3.912369 3.807794 2.725391 3.871180 3.833199 42 H 5.363180 6.108923 5.433866 6.185463 6.094075 43 H 4.887652 5.066481 4.698354 5.102191 5.371921 44 H 2.733849 1.090371 2.190338 2.808005 4.226912 45 H 3.309072 1.090316 2.180515 2.761836 4.198600 46 H 6.023190 4.220472 2.781746 2.169497 1.092031 47 H 6.795342 4.715416 3.510909 2.171544 1.092350 48 H 5.800457 4.242391 2.824841 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431316 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734914 6.613672 5.702212 0.000000 20 C 3.596573 2.537513 1.474680 4.227614 0.000000 21 C 4.716938 3.034780 2.503548 3.719589 1.400246 22 C 5.972919 4.411632 3.775464 2.453550 2.420878 23 C 6.316454 5.202726 4.266779 1.435441 2.792173 24 C 5.538482 4.939343 3.764799 2.453806 2.421005 25 C 4.155865 3.756631 2.486852 3.720128 1.399857 26 C 3.866639 6.243139 5.748639 10.259127 6.749726 27 C 4.882234 7.240980 6.555130 10.498770 7.364322 28 C 6.137907 8.534834 7.909165 11.834649 8.745845 29 C 6.585734 8.991403 8.551434 12.880108 9.539442 30 C 5.874166 8.214071 7.955373 12.694352 9.080018 31 C 4.527759 6.848245 6.598239 11.451570 7.747403 32 H 6.811800 8.020809 7.118455 8.895289 7.198235 33 H 5.697807 7.609175 7.193389 11.234745 8.049625 34 H 2.453238 4.195552 3.175783 7.072222 3.772573 35 H 2.120045 4.267279 4.329108 9.790092 5.699089 36 H 3.489721 1.079778 2.208769 6.611382 2.940052 37 H 4.822887 2.753568 2.729218 4.584749 2.161130 38 H 6.859530 5.077142 4.648623 2.675347 3.403677 39 H 6.179927 5.875685 4.633383 2.675759 3.403975 40 H 3.778638 4.023013 2.686499 4.593627 2.150927 41 H 4.904166 7.143616 6.283713 9.740904 6.905847 42 H 7.650927 10.059213 9.629280 13.898777 10.611348 43 H 6.517747 8.773103 8.654865 13.586063 9.854582 44 H 3.356434 5.095788 4.951340 9.788090 6.059576 45 H 2.579356 3.930760 3.508950 8.030063 4.423330 46 H 2.771816 4.805862 4.202478 8.590647 5.102958 47 H 2.697445 4.501076 4.416738 9.468518 5.611716 48 H 3.440356 5.716491 5.412536 10.249802 6.538550 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789221 2.426688 1.399138 0.000000 25 C 2.414385 2.789152 2.407578 1.386123 0.000000 26 C 8.006002 9.042612 8.998335 7.905052 6.702838 27 C 8.679141 9.581458 9.338062 8.132283 7.057063 28 C 10.062339 10.964766 10.698598 9.472679 8.421865 29 C 10.818469 11.820582 11.681290 10.510839 9.378528 30 C 10.293856 11.396506 11.419800 10.343451 9.121525 31 C 8.937349 10.064429 10.147892 9.122169 7.867845 32 H 7.956416 8.389999 8.114257 7.365428 6.877189 33 H 9.046810 10.005118 10.067394 9.182588 8.135173 34 H 5.091941 5.978574 5.818527 4.709437 3.527077 35 H 6.793374 8.061472 8.385747 7.534714 6.162459 36 H 2.942624 4.261965 5.272387 5.281478 4.281287 37 H 1.084400 2.133406 3.385694 3.873385 3.401967 38 H 2.146856 1.083863 2.157564 3.408461 3.872989 39 H 3.873195 3.408571 2.157006 1.083981 2.147641 40 H 3.395676 3.872704 3.390760 2.142452 1.083569 41 H 8.239356 9.026745 8.651412 7.392890 6.419507 42 H 11.896474 12.887444 12.720151 11.530056 10.419669 43 H 11.021415 12.176237 12.282890 11.252883 9.998219 44 H 6.996899 8.149248 8.469614 7.717683 6.493513 45 H 5.341656 6.429141 6.724730 6.024344 4.851564 46 H 6.461694 7.448849 7.319244 6.159577 4.928089 47 H 6.817039 7.974611 8.117513 7.145030 5.828661 48 H 7.844166 8.946315 8.938181 7.824793 6.542701 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405791 1.385310 0.000000 29 C 2.825199 2.428899 1.384951 0.000000 30 C 2.443015 2.785971 2.380744 1.390396 0.000000 31 C 1.394882 2.378966 2.720509 2.394062 1.384309 32 H 5.560182 5.493270 6.270944 7.038433 7.091813 33 H 3.049541 3.542886 3.917689 3.899491 3.446034 34 H 3.196783 3.609132 4.993477 5.876980 5.634951 35 H 2.758423 4.040129 4.998665 5.055703 4.099469 36 H 7.296785 8.316170 9.604989 10.031187 9.209374 37 H 8.304630 9.118476 10.487289 11.129036 10.480095 38 H 10.013931 10.597589 11.981775 12.807458 12.337662 39 H 8.132142 8.174945 9.462299 10.593265 10.567497 40 H 5.898417 6.137850 7.480924 8.486490 8.320508 41 H 2.146028 1.081634 2.146000 3.402901 3.867499 42 H 3.908178 3.404866 2.147682 1.083161 2.162233 43 H 3.410120 3.868866 3.377282 2.162214 1.083387 44 H 2.752544 3.992739 4.928272 4.987518 4.058872 45 H 3.461348 4.469150 5.690064 6.121612 5.430929 46 H 3.332403 3.678452 4.770716 5.476167 5.248325 47 H 4.010195 4.743028 5.666771 5.989980 5.425542 48 H 2.668761 3.205891 3.956701 4.270962 3.875645 31 32 33 34 35 31 C 0.000000 32 H 6.400387 0.000000 33 H 2.984023 4.162694 0.000000 34 H 4.434796 5.024597 4.939225 0.000000 35 H 2.823825 7.125644 4.718254 3.491070 0.000000 36 H 7.845898 8.834837 8.538043 5.235772 5.212354 37 H 9.101432 8.414170 9.218517 5.622410 6.806249 38 H 10.990950 9.136448 10.836884 6.999292 8.928245 39 H 9.422676 7.413326 9.462697 4.996039 8.072220 40 H 7.124835 6.524299 7.562893 2.752521 5.623868 41 H 3.367019 5.155020 4.125693 3.169518 4.522627 42 H 3.386796 7.796940 4.661494 6.930391 6.062994 43 H 2.135599 7.884409 3.962114 6.556525 4.572163 44 H 2.821542 5.160971 2.696462 3.633620 2.562782 45 H 4.113800 4.605194 3.796822 2.539772 3.070233 46 H 4.258959 7.389615 6.179880 2.648072 3.061399 47 H 4.432696 8.586346 6.758260 3.889303 2.512521 48 H 3.076783 7.833439 5.640694 3.743055 2.474035 36 37 38 39 40 36 H 0.000000 37 H 2.336600 0.000000 38 H 4.726900 2.457401 0.000000 39 H 6.291842 4.957325 4.303442 0.000000 40 H 4.747470 4.298085 4.956549 2.472126 0.000000 41 H 8.219352 8.790199 10.065188 7.333061 5.455590 42 H 11.095113 12.212106 13.878825 11.571719 9.507930 43 H 9.719355 11.123953 13.085623 11.529326 9.238727 44 H 5.985887 7.000252 8.945446 8.242376 6.075947 45 H 4.836286 5.447297 7.241153 6.598914 4.561247 46 H 5.816723 6.899174 8.475794 6.380837 4.040743 47 H 5.393044 7.007452 8.908440 7.556049 5.157854 48 H 6.714308 8.125860 9.936818 8.085842 5.700277 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950478 2.518511 0.000000 44 H 4.475545 5.984462 4.538680 0.000000 45 H 4.538513 7.176776 6.087468 1.771966 0.000000 46 H 3.518075 6.436050 6.082753 4.762094 4.411238 47 H 4.911913 6.909441 6.005964 4.907007 4.852957 48 H 3.563903 5.172204 4.573839 4.424169 4.756204 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319171 0.0729736 0.0655464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4781140925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4356579649 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000012 0.000002 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1282 226. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3656 3653. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000295 0.000001981 0.000001565 2 9 0.000000048 0.000002596 0.000001732 3 9 -0.000002163 -0.000000172 -0.000000216 4 8 -0.000001789 -0.000000326 0.000000120 5 7 -0.000000380 -0.000001779 0.000000758 6 7 0.000002423 -0.000002151 -0.000001189 7 7 0.000001721 -0.000001580 -0.000000813 8 7 -0.000000472 0.000000639 0.000000912 9 7 -0.000000174 -0.000003045 -0.000001907 10 6 0.000002141 -0.000000437 0.000000042 11 6 0.000003162 0.000000358 -0.000000094 12 6 0.000001092 0.000000565 0.000000599 13 6 0.000001419 0.000000174 0.000000880 14 6 -0.000000685 0.000001629 0.000000929 15 6 -0.000001546 0.000001010 0.000000603 16 6 -0.000000041 0.000000209 0.000000130 17 6 0.000000502 0.000001153 0.000000954 18 6 -0.000000094 0.000000307 -0.000000098 19 6 0.000000859 -0.000003334 -0.000000958 20 6 -0.000000207 0.000000285 -0.000000302 21 6 0.000000136 -0.000000457 -0.000001109 22 6 0.000000283 -0.000000833 0.000000197 23 6 -0.000000425 -0.000001081 -0.000001442 24 6 -0.000000977 -0.000001342 -0.000002646 25 6 -0.000000489 -0.000000969 -0.000000200 26 6 -0.000001653 0.000001108 0.000000139 27 6 -0.000000949 0.000000288 -0.000000652 28 6 -0.000000224 -0.000000129 -0.000001631 29 6 -0.000002033 0.000000952 0.000001283 30 6 0.000000527 0.000001321 0.000000274 31 6 0.000001330 0.000000074 -0.000000285 32 1 0.000002338 -0.000002524 -0.000000971 33 1 0.000001671 -0.000000337 0.000000468 34 1 -0.000000606 0.000000128 -0.000001068 35 1 0.000000121 0.000001609 0.000000828 36 1 0.000000407 0.000001386 0.000001132 37 1 0.000000814 -0.000000033 0.000000279 38 1 0.000001017 -0.000001302 -0.000000535 39 1 -0.000000971 -0.000002353 -0.000001414 40 1 -0.000001163 -0.000001089 -0.000000643 41 1 -0.000000944 -0.000000792 -0.000000357 42 1 -0.000000914 0.000000647 0.000000377 43 1 0.000000136 0.000001893 0.000001363 44 1 0.000001269 0.000000514 0.000000922 45 1 0.000001163 0.000000704 0.000000625 46 1 -0.000002033 0.000000945 -0.000000050 47 1 -0.000002031 0.000001858 0.000000796 48 1 -0.000001909 0.000001733 0.000000672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003334 RMS 0.000001214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001538 RMS 0.000000326 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 DE= 9.50D-11 DEPred=-1.59D-11 R=-5.97D+00 Trust test=-5.97D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00084 0.00238 0.00354 0.00394 Eigenvalues --- 0.00574 0.00665 0.00947 0.00972 0.00991 Eigenvalues --- 0.01444 0.01636 0.01743 0.01795 0.01910 Eigenvalues --- 0.01937 0.01982 0.02038 0.02146 0.02176 Eigenvalues --- 0.02188 0.02201 0.02231 0.02259 0.02363 Eigenvalues --- 0.02397 0.02483 0.02567 0.02669 0.02840 Eigenvalues --- 0.02977 0.03203 0.03589 0.03910 0.04180 Eigenvalues --- 0.04694 0.04749 0.05110 0.05329 0.05491 Eigenvalues --- 0.05585 0.05896 0.05974 0.06259 0.07071 Eigenvalues --- 0.07270 0.07509 0.08298 0.08705 0.10345 Eigenvalues --- 0.11284 0.12089 0.13380 0.13786 0.14183 Eigenvalues --- 0.14545 0.14842 0.14973 0.15213 0.15360 Eigenvalues --- 0.15770 0.15882 0.15994 0.16027 0.16518 Eigenvalues --- 0.16875 0.18101 0.18320 0.19711 0.20093 Eigenvalues --- 0.20441 0.21286 0.21503 0.21716 0.22191 Eigenvalues --- 0.22357 0.22610 0.22745 0.22960 0.23637 Eigenvalues --- 0.24386 0.24672 0.25524 0.25886 0.27063 Eigenvalues --- 0.28003 0.28340 0.28660 0.29112 0.30029 Eigenvalues --- 0.30617 0.32173 0.33253 0.33626 0.33879 Eigenvalues --- 0.34343 0.34479 0.34560 0.34720 0.35092 Eigenvalues --- 0.35250 0.35353 0.35449 0.35499 0.35611 Eigenvalues --- 0.35655 0.35846 0.36013 0.36054 0.36615 Eigenvalues --- 0.37204 0.37710 0.38632 0.39351 0.40650 Eigenvalues --- 0.41069 0.41689 0.42061 0.42509 0.44098 Eigenvalues --- 0.44683 0.45166 0.45845 0.46812 0.47404 Eigenvalues --- 0.48218 0.48724 0.48962 0.49467 0.50100 Eigenvalues --- 0.50179 0.51425 0.51950 0.53281 0.57949 Eigenvalues --- 0.60920 0.65116 1.26572 Eigenvalue 1 is 2.66D-08 Eigenvector: D59 D63 D62 D58 D56 1 -0.22965 0.22222 -0.22029 -0.21969 -0.21785 D57 D61 D55 D65 D60 1 -0.21263 -0.21032 -0.20788 0.20473 -0.20326 En-DIIS/RFO-DIIS IScMMF= 0 using points: 178 177 176 175 174 RFO step: Lambda=-5.84880589D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.01061 -0.02000 0.08893 0.90222 0.01823 Iteration 1 RMS(Cart)= 0.00002926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24658 R3 2.55988 0.00000 0.00000 0.00000 0.00001 2.55988 R4 2.54143 0.00000 0.00000 -0.00001 -0.00001 2.54142 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 -0.00001 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 -0.00001 -0.00001 2.78673 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64534 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00001 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 -0.00001 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 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0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.172989D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992918 7.927615 6.677174 2 9 0 -2.007195 10.812281 2.835648 3 9 0 2.411892 9.469726 -0.000223 4 8 0 1.072964 8.393437 4.471026 5 7 0 1.117286 11.169558 5.084503 6 7 0 2.151586 10.906395 5.915064 7 7 0 2.699981 12.550435 4.462572 8 7 0 -0.511373 7.358203 6.486217 9 7 0 3.789832 4.282046 11.978652 10 6 0 3.071514 11.759008 5.503572 11 6 0 1.464418 12.145010 4.227275 12 6 0 -0.104910 10.396112 5.145237 13 6 0 -0.064523 9.169000 4.193340 14 6 0 -1.365207 8.319374 4.372104 15 6 0 -1.373709 7.104161 3.433487 16 6 0 -1.499369 7.859263 5.800311 17 6 0 -2.209265 7.235658 8.040504 18 6 0 -0.890938 7.007140 7.765323 19 6 0 2.997890 4.744377 11.268483 20 6 0 0.109701 6.429052 8.681403 21 6 0 -0.108383 6.398526 10.064224 22 6 0 0.832840 5.843697 10.916371 23 6 0 2.017542 5.316281 10.389654 24 6 0 2.251309 5.349040 9.010572 25 6 0 1.300625 5.902689 8.167362 26 6 0 0.062346 9.652406 2.751270 27 6 0 1.187884 9.325575 1.997028 28 6 0 1.313132 9.799866 0.701481 29 6 0 0.352765 10.600437 0.105776 30 6 0 -0.775781 10.932669 0.846854 31 6 0 -0.899418 10.457761 2.141260 32 1 0 4.042494 11.816288 5.974867 33 1 0 0.795172 12.524359 3.468570 34 1 0 0.904874 7.946717 5.320358 35 1 0 -2.219839 8.956924 4.135785 36 1 0 -2.757789 7.022019 8.945712 37 1 0 -1.011565 6.825644 10.485834 38 1 0 0.658259 5.825542 11.985928 39 1 0 3.170045 4.940570 8.605486 40 1 0 1.475455 5.924371 7.098210 41 1 0 1.961238 8.705596 2.430022 42 1 0 0.485264 10.954034 -0.909434 43 1 0 -1.559138 11.555934 0.432587 44 1 0 -0.946182 11.045191 4.900563 45 1 0 -0.210408 10.061396 6.177530 46 1 0 -0.494459 6.482342 3.614576 47 1 0 -2.270249 6.502713 3.599932 48 1 0 -1.365053 7.426571 2.389912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904107 0.000000 3 F 8.727984 5.419681 0.000000 4 O 4.649245 4.244131 4.789905 0.000000 5 N 5.471797 3.866184 5.515421 2.843442 0.000000 6 N 5.993318 5.175627 6.092815 3.092512 1.352354 7 N 7.660550 5.274995 5.430497 4.464066 2.190558 8 N 2.553187 5.243547 7.421449 2.764566 4.375357 9 N 9.348880 12.642943 13.126469 8.980499 10.104930 10 C 7.268716 5.814412 5.997305 4.048137 2.083765 11 C 6.607289 3.970502 5.091816 3.779808 1.344191 12 C 4.096450 3.020941 5.802434 2.419226 1.447642 13 C 4.035587 2.884037 4.879450 1.404452 2.488589 14 C 2.848906 2.997904 5.891267 2.441301 3.846275 15 C 3.717717 3.809050 5.631787 2.953799 5.045628 16 C 1.733277 4.215142 7.178979 2.944357 4.279873 17 C 1.718018 6.318511 9.539362 4.985444 5.939650 18 C 2.539619 6.326675 8.790717 4.078128 5.342797 19 C 8.191636 11.531827 12.233398 7.951503 9.113793 20 C 3.986085 7.607023 9.482426 4.744888 6.035338 21 C 4.704335 8.679806 10.820219 6.054677 7.004472 22 C 6.078646 9.902056 11.610922 6.935511 7.902935 23 C 6.760642 10.171899 11.196256 6.737305 7.950845 24 C 6.292512 9.279630 9.909604 5.591451 7.111852 25 C 4.975489 7.966990 8.981542 4.463021 6.105533 26 C 5.265193 2.373906 3.622769 2.358795 2.976345 27 C 6.429398 3.622445 2.346910 2.646271 3.596910 28 C 7.599756 4.074828 1.344862 4.030533 4.596226 29 C 7.843522 3.614760 2.351541 4.944183 5.069134 30 C 6.923776 2.342259 3.608185 4.795850 4.647310 31 C 5.599901 1.354632 4.065333 3.685041 3.638190 32 H 8.069203 6.889228 6.623210 4.774469 3.125356 33 H 6.765709 3.344408 4.896640 4.259883 2.133187 34 H 4.127238 4.781776 5.735786 0.974258 3.238433 35 H 2.848822 2.275505 6.230767 3.357448 4.114877 36 H 2.453906 7.229270 10.618220 6.047997 6.864926 37 H 4.432380 8.683887 11.343219 6.556002 7.250929 38 H 6.777364 10.756385 12.650024 7.952346 8.740644 39 H 7.114979 9.724804 9.754294 5.780467 7.443885 40 H 4.914938 7.361383 7.989631 3.627725 5.629857 41 H 6.571698 4.511221 2.587097 2.247703 3.718821 42 H 8.877701 4.500898 2.596484 5.987603 6.031018 43 H 7.363103 2.555089 4.506514 5.765270 5.380786 44 H 4.130951 2.333210 6.146255 3.360544 2.075380 45 H 3.541896 3.867874 6.737296 2.709481 2.045849 46 H 4.208398 4.652254 5.517074 2.615838 5.169952 47 H 3.467277 4.384712 6.609593 3.938365 5.954728 48 H 4.613199 3.474774 4.914523 3.348103 5.237631 6 7 8 9 10 6 N 0.000000 7 N 2.261270 0.000000 8 N 4.472944 6.431734 0.000000 9 N 9.128689 11.226999 7.624300 0.000000 10 C 1.320053 1.359440 5.759318 9.917036 0.000000 11 C 2.203406 1.321496 5.649786 11.283511 2.088226 12 C 2.438195 3.602021 3.345494 9.962248 3.474990 13 C 3.300608 4.375965 2.955663 9.967420 4.273122 14 C 4.630468 5.868204 2.474340 10.036634 5.726761 15 C 5.748296 6.878653 3.182345 10.375276 6.761128 16 C 4.756853 6.436706 1.302945 8.885046 6.015732 17 C 6.083487 8.071502 2.305139 7.760284 7.401576 18 C 5.280587 7.384510 1.379648 6.862062 6.587624 19 C 8.206448 10.360681 6.482058 1.159855 9.079904 20 C 5.645222 7.872701 2.463310 5.387472 6.876000 21 C 6.530227 8.781310 3.726327 4.831211 7.723085 22 C 7.237615 9.493055 4.871027 3.508703 8.324720 23 C 7.161655 9.377048 5.079535 2.595298 8.154348 24 C 6.362099 8.529109 4.247530 3.509278 7.352514 25 C 5.552842 7.737972 2.868467 4.832036 6.672953 26 C 3.993370 4.276009 4.420672 11.308382 4.589993 27 C 4.333442 4.331866 5.187566 11.482166 4.665352 28 C 5.395263 4.861562 6.538632 12.796679 5.476333 29 C 6.089105 5.319172 7.208942 13.881668 6.153868 30 C 5.852941 5.269868 6.682000 13.747456 6.096682 31 C 4.873550 4.766912 5.351307 12.526085 5.363458 32 H 2.099290 2.151360 6.393255 9.637120 1.080835 33 H 3.231563 2.148725 6.123922 12.219870 3.147813 34 H 3.266138 5.015220 1.926481 8.129310 4.388787 35 H 5.106430 6.101208 3.316518 10.930746 6.141736 36 H 6.955225 8.969347 3.347913 7.718647 8.262454 37 H 6.895650 9.101017 4.065803 5.634875 8.113726 38 H 8.056083 10.295324 5.827856 3.491302 9.113218 39 H 6.623193 8.677254 4.887646 3.492283 7.491506 40 H 5.165032 7.235384 2.525450 5.645555 6.255658 41 H 4.126168 4.411325 4.937812 10.681193 4.472442 42 H 7.025145 6.025937 8.283654 14.884165 6.961560 43 H 6.651987 5.947261 7.440779 14.657168 6.870158 44 H 3.262613 3.968892 4.036984 10.875170 4.124929 45 H 2.522286 4.196041 2.737356 9.113497 3.755943 46 H 5.645002 6.909798 3.002290 9.651644 6.642866 47 H 6.656191 7.875422 3.486567 10.576337 7.732199 48 H 6.074753 6.861079 4.184872 11.331585 6.938877 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345960 1.553558 0.000000 14 C 4.760592 2.549299 1.563841 0.000000 15 C 5.839111 3.921337 2.560255 1.535518 0.000000 16 C 5.442987 2.968037 2.521220 1.506479 2.487534 17 C 7.220692 4.774867 4.810239 3.917146 4.684021 18 C 6.668073 4.355207 4.256250 3.668900 4.359734 19 C 10.329546 8.891772 8.888943 8.909392 9.277209 20 C 7.372021 5.318656 5.261215 4.931403 5.495171 21 C 8.340609 6.338544 6.491897 6.137548 6.787167 22 C 9.211376 7.410118 7.553943 7.334018 7.902606 23 C 9.214793 7.603512 7.587671 7.528112 7.942629 24 C 8.347714 6.779787 6.569695 6.589192 6.879322 25 C 7.383610 5.594607 5.322149 5.229819 5.568228 26 C 3.218303 2.512400 1.526218 2.538106 3.003535 27 C 3.605507 3.567714 2.533145 3.629283 3.682370 28 C 4.237194 4.702480 3.806443 4.778998 4.685061 29 C 4.539629 5.064325 4.351014 5.133832 5.126238 30 C 4.232671 4.383384 3.849076 4.427654 4.658933 31 C 3.575750 3.107880 2.563003 3.125111 3.625111 32 H 3.131871 4.461630 5.200920 6.636301 7.615642 33 H 1.080476 2.854959 3.538757 4.813056 5.838135 34 H 4.374195 2.655158 1.924545 2.488237 3.076056 35 H 4.872988 2.750124 2.166489 1.092114 2.154504 36 H 8.144674 5.732877 5.869263 4.953817 5.683929 37 H 8.578794 6.487854 6.781128 6.303491 7.067130 38 H 10.039037 8.262420 8.510320 8.263409 8.883017 39 H 8.601270 7.243037 6.914411 7.064442 7.216398 40 H 6.851186 5.129145 4.619245 4.608368 4.789555 41 H 3.912354 3.807782 2.725388 3.871187 3.833198 42 H 5.363109 6.108897 5.433867 6.185492 6.094117 43 H 4.887592 5.066462 4.698361 5.102228 5.371971 44 H 2.733846 1.090371 2.190338 2.808012 4.226914 45 H 3.309076 1.090318 2.180519 2.761841 4.198605 46 H 6.023156 4.220459 2.781716 2.169502 1.092031 47 H 6.795352 4.715424 3.510904 2.171545 1.092350 48 H 5.800472 4.242400 2.824852 2.173978 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431316 0.000000 18 C 2.226561 1.365991 0.000000 19 C 7.734905 6.613682 5.702210 0.000000 20 C 3.596568 2.537512 1.474675 4.227617 0.000000 21 C 4.716943 3.034788 2.503547 3.719594 1.400244 22 C 5.972920 4.411640 3.775462 2.453554 2.420879 23 C 6.316446 5.202731 4.266776 1.435443 2.792175 24 C 5.538464 4.939340 3.764791 2.453806 2.421005 25 C 4.155849 3.756624 2.486844 3.720127 1.399856 26 C 3.866648 6.243146 5.748644 10.259097 6.749721 27 C 4.882249 7.240992 6.555140 10.498732 7.364319 28 C 6.137929 8.534852 7.909179 11.834606 8.745844 29 C 6.585755 8.991421 8.551447 12.880068 9.539440 30 C 5.874193 8.214096 7.955392 12.694325 9.080022 31 C 4.527779 6.848264 6.598253 11.451548 7.747405 32 H 6.811811 8.020818 7.118454 8.895251 7.198230 33 H 5.697812 7.609177 7.193383 11.234711 8.049613 34 H 2.453240 4.195552 3.175783 7.072191 3.772563 35 H 2.120043 4.267282 4.329109 9.790078 5.699082 36 H 3.489720 1.079778 2.208771 6.611411 2.940062 37 H 4.822909 2.753586 2.729226 4.584751 2.161133 38 H 6.859536 5.077153 4.648622 2.675354 3.403678 39 H 6.179903 5.875679 4.633375 2.675758 3.403975 40 H 3.778615 4.023003 2.686493 4.593622 2.150927 41 H 4.904175 7.143621 6.283717 9.740856 6.905839 42 H 7.650951 10.059234 9.629294 13.898733 10.611346 43 H 6.517777 8.773133 8.654886 13.586039 9.854589 44 H 3.356442 5.095797 4.951339 9.788073 6.059570 45 H 2.579362 3.930763 3.508944 8.030048 4.423322 46 H 2.771858 4.805922 4.202537 8.590653 5.102998 47 H 2.697434 4.501068 4.416722 9.468459 5.611679 48 H 3.440361 5.716496 5.412555 10.249803 6.538563 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407637 1.399685 0.000000 24 C 2.789220 2.426687 1.399139 0.000000 25 C 2.414382 2.789149 2.407577 1.386121 0.000000 26 C 8.006008 9.042610 8.998316 7.905022 6.702817 27 C 8.679145 9.581451 9.338037 8.132250 7.057045 28 C 10.062344 10.964759 10.698571 9.472646 8.421848 29 C 10.818475 11.820576 11.681264 10.510805 9.378510 30 C 10.293871 11.396512 11.419786 10.343426 9.121513 31 C 8.937364 10.064436 10.147880 9.122146 7.867831 32 H 7.956429 8.390006 8.114239 7.365402 6.877175 33 H 9.046817 10.005119 10.067372 9.182555 8.135149 34 H 5.091939 5.978566 5.818504 4.709405 3.527053 35 H 6.793382 8.061475 8.385735 7.534689 6.162437 36 H 2.942646 4.261990 5.272409 5.281489 4.281290 37 H 1.084400 2.133404 3.385693 3.873385 3.401968 38 H 2.146857 1.083863 2.157565 3.408461 3.872987 39 H 3.873195 3.408571 2.157006 1.083982 2.147640 40 H 3.395674 3.872701 3.390757 2.142447 1.083569 41 H 8.239353 9.026731 8.651379 7.392850 6.419483 42 H 11.896479 12.887436 12.720123 11.530021 10.419651 43 H 11.021433 12.176245 12.282879 11.252860 9.998209 44 H 6.996914 8.149259 8.469604 7.717659 6.493493 45 H 5.341668 6.429150 6.724721 6.024323 4.851546 46 H 6.461737 7.448880 7.319258 6.159577 4.928102 47 H 6.817007 7.974569 8.117457 7.144961 5.828601 48 H 7.844180 8.946325 8.938185 7.824790 6.542705 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405794 1.385309 0.000000 29 C 2.825199 2.428895 1.384948 0.000000 30 C 2.443017 2.785970 2.380742 1.390392 0.000000 31 C 1.394883 2.378965 2.720508 2.394059 1.384309 32 H 5.560175 5.493237 6.270884 7.038368 7.091761 33 H 3.049536 3.542863 3.917643 3.899434 3.445978 34 H 3.196786 3.609136 4.993482 5.876982 5.634957 35 H 2.758431 4.040143 4.998688 5.055729 4.099505 36 H 7.296794 8.316183 9.605007 10.031206 9.209399 37 H 8.304658 9.118501 10.487316 11.129064 10.480133 38 H 10.013935 10.597587 11.981771 12.807457 12.337673 39 H 8.132099 8.174897 9.462250 10.593216 10.567457 40 H 5.898391 6.137829 7.480906 8.486470 8.320491 41 H 2.146029 1.081635 2.146002 3.402900 3.867499 42 H 3.908177 3.404860 2.147676 1.083161 2.162229 43 H 3.410121 3.868864 3.377279 2.162211 1.083387 44 H 2.752533 3.992722 4.928248 4.987490 4.058849 45 H 3.461347 4.469144 5.690052 6.121595 5.430918 46 H 3.332361 3.678412 4.770689 5.476146 5.248317 47 H 4.010210 4.743051 5.666820 5.990047 5.425622 48 H 2.668780 3.205942 3.956767 4.271019 3.875692 31 32 33 34 35 31 C 0.000000 32 H 6.400362 0.000000 33 H 2.983993 4.162690 0.000000 34 H 4.434802 5.024602 4.939226 0.000000 35 H 2.823854 7.125658 4.718269 3.491069 0.000000 36 H 7.845918 8.834862 8.538054 5.235776 5.212355 37 H 9.101471 8.414207 9.218550 5.622427 6.806277 38 H 10.990963 9.136462 10.836894 6.999287 8.928255 39 H 9.422639 7.413287 9.462652 4.995997 8.072185 40 H 7.124816 6.524284 7.562865 2.752491 5.623837 41 H 3.367019 5.154993 4.125681 3.169518 4.522632 42 H 3.386793 7.796856 4.661425 6.930392 6.063024 43 H 2.135599 7.884348 3.962047 6.556532 4.572205 44 H 2.821526 5.160971 2.696453 3.633618 2.562800 45 H 4.113796 4.605203 3.796820 2.539776 3.070244 46 H 4.258944 7.389581 6.179841 2.648060 3.061397 47 H 4.432753 8.586334 6.758275 3.889270 2.512535 48 H 3.076809 7.833460 5.640702 3.743078 2.474007 36 37 38 39 40 36 H 0.000000 37 H 2.336629 0.000000 38 H 4.726928 2.457396 0.000000 39 H 6.291851 4.957325 4.303444 0.000000 40 H 4.747467 4.298088 4.956547 2.472120 0.000000 41 H 8.219359 8.790215 10.065177 7.333006 5.455564 42 H 11.095135 12.212135 13.878822 11.571667 9.507910 43 H 9.719385 11.123995 13.085638 11.529288 9.238712 44 H 5.985905 7.000294 8.945466 8.242340 6.075918 45 H 4.836299 5.447332 7.241168 6.598885 4.561224 46 H 5.816779 6.899236 8.475829 6.380818 4.040743 47 H 5.393027 7.007441 8.908403 7.555969 5.157784 48 H 6.714304 8.125886 9.936831 8.085832 5.700278 41 42 43 44 45 41 H 0.000000 42 H 4.287883 0.000000 43 H 4.950478 2.518508 0.000000 44 H 4.475530 5.984430 4.538654 0.000000 45 H 4.538508 7.176755 6.087454 1.771966 0.000000 46 H 3.518022 6.436035 6.082757 4.762080 4.411242 47 H 4.911911 6.909521 6.006063 4.907025 4.852956 48 H 3.563949 5.172267 4.573886 4.424164 4.756213 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774628 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319165 0.0729740 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4786930425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4362368491 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000012 -0.000002 0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1829. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2415 618. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2802 2683. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000387 0.000002847 0.000000474 2 9 0.000001686 0.000000827 0.000001323 3 9 0.000000464 -0.000001164 -0.000001864 4 8 -0.000000495 -0.000000741 0.000001341 5 7 0.000002108 -0.000001917 -0.000001129 6 7 0.000002776 0.000001301 -0.000001352 7 7 0.000004117 -0.000001084 0.000000412 8 7 -0.000000945 0.000000913 -0.000000607 9 7 -0.000000768 -0.000003247 -0.000002049 10 6 0.000002123 -0.000003287 0.000000942 11 6 -0.000000500 -0.000001476 0.000000749 12 6 -0.000000659 -0.000001853 0.000002298 13 6 -0.000000360 0.000002343 0.000000045 14 6 0.000000644 0.000001699 -0.000000307 15 6 -0.000002028 0.000001575 0.000001225 16 6 0.000001448 -0.000000422 0.000000757 17 6 -0.000002228 0.000000298 0.000001665 18 6 -0.000000443 0.000000971 -0.000002594 19 6 0.000000590 -0.000002579 -0.000001367 20 6 0.000000281 -0.000001800 0.000001619 21 6 -0.000000111 -0.000000426 0.000001002 22 6 0.000000633 -0.000000074 0.000000137 23 6 -0.000000297 -0.000001865 -0.000001333 24 6 0.000000336 -0.000002213 -0.000001181 25 6 0.000000585 -0.000000530 -0.000001644 26 6 0.000000624 0.000001739 -0.000000650 27 6 -0.000002157 -0.000000916 0.000001160 28 6 -0.000001711 -0.000001142 0.000001217 29 6 -0.000000114 0.000002751 -0.000001332 30 6 -0.000001663 0.000000876 0.000002547 31 6 -0.000000650 0.000000623 0.000001303 32 1 0.000002257 -0.000002392 -0.000001272 33 1 0.000000941 0.000000291 -0.000000369 34 1 -0.000000417 0.000000414 -0.000001594 35 1 -0.000000832 0.000003197 0.000000530 36 1 0.000001375 0.000001688 0.000001548 37 1 0.000001242 0.000000254 -0.000000559 38 1 0.000001079 -0.000001407 -0.000000922 39 1 -0.000001383 -0.000002129 -0.000001231 40 1 -0.000001389 -0.000000697 -0.000000846 41 1 -0.000001494 0.000000041 -0.000000929 42 1 -0.000001140 0.000000724 -0.000000310 43 1 -0.000000308 0.000001835 0.000001129 44 1 0.000000980 0.000000746 0.000000803 45 1 0.000001738 0.000001257 -0.000000784 46 1 -0.000002306 0.000001136 0.000000313 47 1 -0.000002249 0.000001614 0.000000474 48 1 -0.000001769 0.000001400 0.000001214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004117 RMS 0.000001447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002561 RMS 0.000000677 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 DE= 2.25D-10 DEPred=-1.17D-10 R=-1.92D+00 Trust test=-1.92D+00 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00201 0.00254 0.00306 0.00555 Eigenvalues --- 0.00641 0.00684 0.00836 0.00874 0.01249 Eigenvalues --- 0.01576 0.01623 0.01663 0.01748 0.01863 Eigenvalues --- 0.01926 0.01993 0.02080 0.02124 0.02152 Eigenvalues --- 0.02183 0.02204 0.02215 0.02225 0.02298 Eigenvalues --- 0.02331 0.02427 0.02465 0.02602 0.02781 Eigenvalues --- 0.02989 0.03378 0.03485 0.04073 0.04291 Eigenvalues --- 0.04811 0.04876 0.05001 0.05376 0.05494 Eigenvalues --- 0.05625 0.05865 0.06138 0.06484 0.07283 Eigenvalues --- 0.07417 0.07970 0.08197 0.08742 0.10883 Eigenvalues --- 0.11347 0.12540 0.13455 0.13667 0.14231 Eigenvalues --- 0.14624 0.14913 0.15134 0.15175 0.15474 Eigenvalues --- 0.15787 0.15929 0.16011 0.16210 0.16663 Eigenvalues --- 0.17023 0.18046 0.18324 0.19412 0.20122 Eigenvalues --- 0.20407 0.20848 0.21525 0.21614 0.22237 Eigenvalues --- 0.22294 0.22581 0.22801 0.23257 0.23645 Eigenvalues --- 0.24601 0.24961 0.25503 0.25814 0.26881 Eigenvalues --- 0.27474 0.28297 0.28585 0.29316 0.29837 Eigenvalues --- 0.30600 0.31805 0.33243 0.34017 0.34204 Eigenvalues --- 0.34339 0.34431 0.34486 0.34690 0.35026 Eigenvalues --- 0.35144 0.35289 0.35482 0.35545 0.35618 Eigenvalues --- 0.35734 0.35769 0.36103 0.36166 0.36546 Eigenvalues --- 0.37232 0.37363 0.38596 0.40068 0.40478 Eigenvalues --- 0.41048 0.41818 0.42405 0.43117 0.44026 Eigenvalues --- 0.44909 0.45119 0.45996 0.46739 0.47231 Eigenvalues --- 0.48303 0.48548 0.49131 0.49372 0.49963 Eigenvalues --- 0.50332 0.51395 0.52204 0.53601 0.57407 Eigenvalues --- 0.60852 0.65190 1.26391 Eigenvalue 1 is 1.31D-07 Eigenvector: D33 D34 D7 D30 D36 1 0.26314 0.23421 0.21081 0.21012 0.18649 D35 D31 D99 D6 D96 1 0.18491 0.18119 0.17724 0.16890 -0.15891 En-DIIS/RFO-DIIS IScMMF= 0 using points: 179 178 177 176 175 RFO step: Lambda=-2.22704877D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04782 0.09279 0.21203 0.17242 0.47495 Iteration 1 RMS(Cart)= 0.00003062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24658 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54142 0.00000 0.00001 0.00000 0.00001 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00001 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 -0.00001 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78673 0.00000 0.00001 0.00000 0.00001 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 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0.00000 0.00003 3.10870 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00193 0.00000 -0.00001 0.00000 -0.00001 -0.00194 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00001 -3.13721 D113 -3.14042 0.00000 -0.00001 0.00000 -0.00001 -3.14043 D114 0.00060 0.00000 0.00001 0.00000 0.00001 0.00061 D115 -0.00082 0.00000 -0.00001 0.00000 -0.00001 -0.00083 D116 3.14020 0.00000 0.00001 -0.00001 0.00000 3.14020 D117 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D118 3.14115 0.00000 0.00001 0.00000 0.00001 3.14116 D119 -3.14034 0.00000 -0.00001 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 -0.00001 0.00000 0.00000 0.00013 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.516926D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927624 6.677156 2 9 0 -2.007180 10.812293 2.835676 3 9 0 2.411839 9.469672 -0.000274 4 8 0 1.072980 8.393448 4.471020 5 7 0 1.117301 11.169554 5.084523 6 7 0 2.151592 10.906399 5.915095 7 7 0 2.699991 12.550454 4.462624 8 7 0 -0.511362 7.358189 6.486194 9 7 0 3.789788 4.282023 11.978687 10 6 0 3.071518 11.759021 5.503622 11 6 0 1.464431 12.145019 4.227309 12 6 0 -0.104897 10.396110 5.145249 13 6 0 -0.064506 9.169014 4.193338 14 6 0 -1.365192 8.319391 4.372092 15 6 0 -1.373704 7.104180 3.433477 16 6 0 -1.499354 7.859264 5.800294 17 6 0 -2.209258 7.235642 8.040480 18 6 0 -0.890930 7.007122 7.765298 19 6 0 2.997869 4.744375 11.268505 20 6 0 0.109709 6.429041 8.681390 21 6 0 -0.108386 6.398526 10.064210 22 6 0 0.832832 5.843710 10.916369 23 6 0 2.017538 5.316290 10.389663 24 6 0 2.251323 5.349047 9.010583 25 6 0 1.300645 5.902691 8.167361 26 6 0 0.062356 9.652420 2.751269 27 6 0 1.187872 9.325567 1.997009 28 6 0 1.313095 9.799835 0.701450 29 6 0 0.352722 10.600408 0.105753 30 6 0 -0.775810 10.932651 0.846851 31 6 0 -0.899420 10.457765 2.141268 32 1 0 4.042494 11.816304 5.974925 33 1 0 0.795189 12.524369 3.468599 34 1 0 0.904883 7.946710 5.320340 35 1 0 -2.219819 8.956951 4.135779 36 1 0 -2.757771 7.022013 8.945696 37 1 0 -1.011571 6.825652 10.485805 38 1 0 0.658244 5.825559 11.985924 39 1 0 3.170067 4.940584 8.605511 40 1 0 1.475484 5.924376 7.098211 41 1 0 1.961233 8.705592 2.429994 42 1 0 0.485198 10.953986 -0.909467 43 1 0 -1.559177 11.555911 0.432591 44 1 0 -0.946171 11.045191 4.900585 45 1 0 -0.210390 10.061383 6.177537 46 1 0 -0.494477 6.482338 3.614593 47 1 0 -2.270265 6.502756 3.599897 48 1 0 -1.365010 7.426587 2.389902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904073 0.000000 3 F 8.727956 5.419683 0.000000 4 O 4.649240 4.244119 4.789914 0.000000 5 N 5.471779 3.866177 5.515486 2.843434 0.000000 6 N 5.993301 5.175621 6.092906 3.092520 1.352353 7 N 7.660532 5.274999 5.430627 4.464072 2.190559 8 N 2.553188 5.243528 7.421437 2.764566 4.375354 9 N 9.348878 12.642939 13.126536 8.980530 10.104938 10 C 7.268698 5.814413 5.997430 4.048148 2.083766 11 C 6.607268 3.970501 5.091907 3.779803 1.344190 12 C 4.096430 3.020930 5.802470 2.419222 1.447643 13 C 4.035580 2.884023 4.879453 1.404452 2.488582 14 C 2.848902 2.997880 5.891239 2.441302 3.846266 15 C 3.717704 3.809036 5.631743 2.953806 5.045625 16 C 1.733276 4.215119 7.178958 2.944355 4.279864 17 C 1.718019 6.318485 9.539347 4.985443 5.939641 18 C 2.539619 6.326651 8.790708 4.078126 5.342789 19 C 8.191636 11.531814 12.233448 7.951524 9.113787 20 C 3.986088 7.607002 9.482433 4.744892 6.035326 21 C 4.704329 8.679773 10.820226 6.054676 7.004448 22 C 6.078640 9.902024 11.610941 6.935514 7.902909 23 C 6.760643 10.171879 11.196287 6.737316 7.950827 24 C 6.292522 9.279621 9.909634 5.591466 7.111839 25 C 4.975501 7.966979 8.981557 4.463030 6.105519 26 C 5.265180 2.373901 3.622769 2.358795 2.976353 27 C 6.429378 3.622440 2.346912 2.646277 3.596945 28 C 7.599727 4.074827 1.344865 4.030539 4.596281 29 C 7.843489 3.614763 2.351545 4.944189 5.069187 30 C 6.923738 2.342260 3.608190 4.795851 4.647349 31 C 5.599872 1.354631 4.065336 3.685039 3.638208 32 H 8.069186 6.889229 6.623347 4.774483 3.125357 33 H 6.765689 3.344408 4.896714 4.259874 2.133187 34 H 4.127233 4.781760 5.735788 0.974256 3.238434 35 H 2.848820 2.275472 6.230736 3.357447 4.114863 36 H 2.453913 7.229243 10.618205 6.047992 6.864906 37 H 4.432361 8.683837 11.343211 6.555988 7.250892 38 H 6.777357 10.756348 12.650043 7.952348 8.740615 39 H 7.114995 9.724806 9.754337 5.780489 7.443876 40 H 4.914953 7.361378 7.989642 3.627734 5.629843 41 H 6.571688 4.511215 2.587096 2.247713 3.718852 42 H 8.877663 4.500902 2.596491 5.987611 6.031081 43 H 7.363059 2.555092 4.506521 5.765270 5.380825 44 H 4.130924 2.333202 6.146293 3.360542 2.075383 45 H 3.541882 3.867862 6.737325 2.709473 2.045846 46 H 4.208358 4.652256 5.517073 2.615861 5.169963 47 H 3.467272 4.384673 6.609533 3.938383 5.954723 48 H 4.613201 3.474781 4.914440 3.348084 5.237619 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472948 6.431737 0.000000 9 N 9.128702 11.227013 7.624314 0.000000 10 C 1.320052 1.359440 5.759322 9.917050 0.000000 11 C 2.203404 1.321499 5.649783 11.283521 2.088229 12 C 2.438196 3.602023 3.345490 9.962254 3.474992 13 C 3.300613 4.375968 2.955665 9.967443 4.273128 14 C 4.630469 5.868203 2.474341 10.036655 5.726763 15 C 5.748305 6.878666 3.182332 10.375300 6.761142 16 C 4.756850 6.436701 1.302945 8.885056 6.015728 17 C 6.083480 8.071493 2.305141 7.760277 7.401567 18 C 5.280583 7.384504 1.379648 6.862065 6.587618 19 C 8.206444 10.360677 6.482069 1.159855 9.079898 20 C 5.645211 7.872690 2.463317 5.387470 6.875988 21 C 6.530204 8.781285 3.726330 4.831208 7.723059 22 C 7.237589 9.493025 4.871032 3.508700 8.324689 23 C 7.161637 9.377029 5.079543 2.595299 8.154327 24 C 6.362087 8.529097 4.247542 3.509282 7.352500 25 C 5.552829 7.737959 2.868478 4.832039 6.672938 26 C 3.993390 4.276032 4.420669 11.308411 4.590018 27 C 4.333496 4.331935 5.187558 11.482213 4.665421 28 C 5.395337 4.861668 6.538619 12.796732 5.476433 29 C 6.089173 5.319274 7.208929 13.881714 6.153961 30 C 5.852988 5.269942 6.681983 13.747484 6.096748 31 C 4.873574 4.766949 5.351293 12.526104 5.363492 32 H 2.099290 2.151359 6.393261 9.637137 1.080834 33 H 3.231563 2.148729 6.123917 12.219881 3.147817 34 H 3.266156 5.015231 1.926479 8.129342 4.388805 35 H 5.106422 6.101198 3.316522 10.930762 6.141729 36 H 6.955202 8.969323 3.347913 7.718621 8.262428 37 H 6.895614 9.100976 4.065796 5.634873 8.113685 38 H 8.056052 10.295289 5.827861 3.491292 9.113182 39 H 6.623185 8.677247 4.887662 3.492287 7.491496 40 H 5.165021 7.235375 2.525458 5.645562 6.255647 41 H 4.126224 4.411385 4.937811 10.681251 4.472511 42 H 7.025225 6.026058 8.283640 14.884217 6.961670 43 H 6.652031 5.947335 7.440759 14.657190 6.870222 44 H 3.262611 3.968895 4.036978 10.875168 4.124928 45 H 2.522278 4.196036 2.737354 9.113494 3.755935 46 H 5.645025 6.909835 3.002248 9.651652 6.642901 47 H 6.656203 7.875430 3.486577 10.576390 7.732214 48 H 6.074748 6.861080 4.184854 11.331594 6.938877 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345954 1.553554 0.000000 14 C 4.760584 2.549290 1.563840 0.000000 15 C 5.839112 3.921331 2.560259 1.535516 0.000000 16 C 5.442977 2.968026 2.521218 1.506478 2.487522 17 C 7.220681 4.774856 4.810237 3.917145 4.684006 18 C 6.668064 4.355197 4.256248 3.668899 4.359721 19 C 10.329540 8.891767 8.888957 8.909408 9.277230 20 C 7.372009 5.318645 5.261218 4.931410 5.495172 21 C 8.340584 6.338522 6.491892 6.137547 6.787164 22 C 9.211348 7.410095 7.553940 7.334021 7.902611 23 C 9.214775 7.603498 7.587676 7.528123 7.942644 24 C 8.347703 6.779780 6.569707 6.589212 6.879348 25 C 7.383596 5.594597 5.322158 5.229837 5.568247 26 C 3.218315 2.512407 1.526217 2.538095 3.003532 27 C 3.605555 3.567735 2.533145 3.629263 3.682347 28 C 4.237271 4.702510 3.806443 4.778970 4.685020 29 C 4.539707 5.064354 4.351014 5.133802 5.126198 30 C 4.232730 4.383404 3.849071 4.427621 4.658895 31 C 3.575777 3.107889 2.562997 3.125086 3.625091 32 H 3.131873 4.461632 5.200928 6.636305 7.615660 33 H 1.080477 2.854960 3.538747 4.813044 5.838132 34 H 4.374197 2.655159 1.924546 2.488234 3.076048 35 H 4.872971 2.750110 2.166485 1.092115 2.154507 36 H 8.144652 5.732858 5.869258 4.953818 5.683921 37 H 8.578754 6.487817 6.781107 6.303475 7.067111 38 H 10.039004 8.262393 8.510314 8.263409 8.883020 39 H 8.601263 7.243036 6.914431 7.064471 7.216436 40 H 6.851175 5.129139 4.619257 4.608390 4.789581 41 H 3.912392 3.807802 2.725392 3.871176 3.833184 42 H 5.363201 6.108930 5.433868 6.185459 6.094070 43 H 4.887651 5.066480 4.698355 5.102192 5.371930 44 H 2.733848 1.090371 2.190336 2.808001 4.226909 45 H 3.309071 1.090316 2.180516 2.761836 4.198597 46 H 6.023180 4.220461 2.781735 2.169496 1.092031 47 H 6.795346 4.715415 3.510908 2.171544 1.092350 48 H 5.800465 4.242392 2.824844 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734913 6.613678 5.702214 0.000000 20 C 3.596573 2.537514 1.474680 4.227616 0.000000 21 C 4.716940 3.034783 2.503549 3.719592 1.400245 22 C 5.972920 4.411635 3.775465 2.453553 2.420878 23 C 6.316452 5.202728 4.266778 1.435444 2.792172 24 C 5.538477 4.939344 3.764798 2.453808 2.421005 25 C 4.155861 3.756631 2.486850 3.720129 1.399857 26 C 3.866639 6.243140 5.748638 10.259115 6.749722 27 C 4.882234 7.240982 6.555133 10.498765 7.364323 28 C 6.137907 8.534835 7.909167 11.834644 8.745847 29 C 6.585731 8.991401 8.551433 12.880100 9.539440 30 C 5.874166 8.214070 7.955372 12.694341 9.080014 31 C 4.527759 6.848245 6.598237 11.451556 7.747397 32 H 6.811809 8.020809 7.118451 8.895246 7.198219 33 H 5.697801 7.609167 7.193374 11.234707 8.049602 34 H 2.453235 4.195552 3.175782 7.072214 3.772569 35 H 2.120047 4.267284 4.329110 9.790090 5.699089 36 H 3.489721 1.079778 2.208768 6.611390 2.940053 37 H 4.822894 2.753573 2.729221 4.584751 2.161130 38 H 6.859534 5.077148 4.648625 2.675349 3.403678 39 H 6.179922 5.875687 4.633383 2.675759 3.403977 40 H 3.778630 4.023010 2.686496 4.593627 2.150926 41 H 4.904167 7.143619 6.283718 9.740900 6.905851 42 H 7.650924 10.059211 9.629279 13.898769 10.611346 43 H 6.517746 8.773101 8.654862 13.586049 9.854576 44 H 3.356429 5.095781 4.951326 9.788061 6.059555 45 H 2.579354 3.930756 3.508936 8.030035 4.423308 46 H 2.771822 4.805873 4.202491 8.590656 5.102971 47 H 2.697437 4.501069 4.416732 9.468511 5.611709 48 H 3.440353 5.716489 5.412540 10.249808 6.538556 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407636 1.399686 0.000000 24 C 2.789222 2.426691 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.006002 9.042608 8.998323 7.905036 6.702826 27 C 8.679147 9.581460 9.338056 8.132273 7.057057 28 C 10.062345 10.964769 10.698593 9.472670 8.421860 29 C 10.818470 11.820580 11.681281 10.510827 9.378520 30 C 10.293855 11.396501 11.419789 10.343437 9.121515 31 C 8.937346 10.064423 10.147878 9.122152 7.867832 32 H 7.956404 8.389975 8.114218 7.365387 6.877160 33 H 9.046794 10.005094 10.067357 9.182546 8.135138 34 H 5.091943 5.978573 5.818518 4.709421 3.527063 35 H 6.793378 8.061474 8.385743 7.534706 6.162453 36 H 2.942627 4.261970 5.272392 5.281482 4.281288 37 H 1.084399 2.133405 3.385693 3.873386 3.401967 38 H 2.146858 1.083863 2.157565 3.408463 3.872990 39 H 3.873196 3.408572 2.157006 1.083982 2.147642 40 H 3.395675 3.872704 3.390759 2.142451 1.083568 41 H 8.239364 9.026750 8.651409 7.392881 6.419503 42 H 11.896476 12.887442 12.720142 11.530045 10.419662 43 H 11.021411 12.176229 12.282876 11.252867 9.998207 44 H 6.996884 8.149227 8.469584 7.717648 6.493482 45 H 5.341643 6.429122 6.724699 6.024308 4.851530 46 H 6.461706 7.448861 7.319253 6.159584 4.928098 47 H 6.817032 7.974605 8.117505 7.145021 5.828654 48 H 7.844170 8.946320 8.938185 7.824797 6.542706 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384950 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394882 2.378964 2.720509 2.394061 1.384309 32 H 5.560202 5.493310 6.270990 7.038466 7.091829 33 H 3.049540 3.542896 3.917707 3.899505 3.446036 34 H 3.196783 3.609136 4.993481 5.876982 5.634952 35 H 2.758418 4.040121 4.998655 5.055693 4.099463 36 H 7.296785 8.316172 9.604990 10.031185 9.209373 37 H 8.304636 9.118487 10.487299 11.129042 10.480099 38 H 10.013930 10.597594 11.981780 12.807458 12.337659 39 H 8.132123 8.174930 9.462286 10.593250 10.567480 40 H 5.898402 6.137841 7.480916 8.486480 8.320496 41 H 2.146027 1.081634 2.146000 3.402900 3.867498 42 H 3.908179 3.404864 2.147680 1.083161 2.162233 43 H 3.410120 3.868865 3.377281 2.162213 1.083387 44 H 2.752544 3.992744 4.928279 4.987522 4.058873 45 H 3.461351 4.469158 5.690074 6.121618 5.430932 46 H 3.332388 3.678428 4.770692 5.476149 5.248317 47 H 4.010197 4.743019 5.666762 5.989980 5.425554 48 H 2.668763 3.205885 3.956693 4.270958 3.875649 31 32 33 34 35 31 C 0.000000 32 H 6.400396 0.000000 33 H 2.984018 4.162693 0.000000 34 H 4.434795 5.024623 4.939224 0.000000 35 H 2.823822 7.125653 4.718249 3.491066 0.000000 36 H 7.845897 8.834835 8.538034 5.235772 5.212358 37 H 9.101436 8.414168 9.218511 5.622419 6.806258 38 H 10.990946 9.136425 10.836864 6.999294 8.928250 39 H 9.422657 7.413275 9.462648 4.996019 8.072211 40 H 7.124821 6.524273 7.562856 2.752498 5.623859 41 H 3.367017 5.155067 4.125702 3.169523 4.522619 42 H 3.386796 7.796974 4.661508 6.930393 6.062984 43 H 2.135599 7.884414 3.962107 6.556525 4.572159 44 H 2.821540 5.160969 2.696459 3.633618 2.562782 45 H 4.113800 4.605195 3.796819 2.539776 3.070237 46 H 4.258953 7.389619 6.179862 2.648050 3.061397 47 H 4.432709 8.586355 6.758260 3.889280 2.512527 48 H 3.076789 7.833461 5.640694 3.743048 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.726907 2.457402 0.000000 39 H 6.291847 4.957326 4.303443 0.000000 40 H 4.747468 4.298085 4.956549 2.472128 0.000000 41 H 8.219356 8.790212 10.065196 7.333047 5.455581 42 H 11.095111 12.212113 13.878826 11.571704 9.507921 43 H 9.719353 11.123954 13.085618 11.529308 9.238715 44 H 5.985881 7.000248 8.945430 8.242337 6.075913 45 H 4.836282 5.447295 7.241139 6.598874 4.561210 46 H 5.816735 6.899189 8.475807 6.380843 4.040750 47 H 5.393038 7.007447 8.908435 7.556042 5.157845 48 H 6.714305 8.125866 9.936824 8.085848 5.700282 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475550 5.984467 4.538677 0.000000 45 H 4.538523 7.176782 6.087466 1.771964 0.000000 46 H 3.518045 6.436033 6.082752 4.762083 4.411230 47 H 4.911897 6.909442 6.005985 4.907008 4.852952 48 H 3.563895 5.172200 4.573848 4.424167 4.756204 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774627 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319164 0.0729738 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4780386004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4355824969 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000022 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3629. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 3003 2532. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3629. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 3082 1615. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000098 0.000001912 0.000001199 2 9 0.000000349 0.000001832 0.000001193 3 9 -0.000001535 -0.000000478 -0.000000602 4 8 -0.000000170 -0.000000179 -0.000000338 5 7 0.000001668 -0.000000288 -0.000000397 6 7 0.000002268 -0.000001056 -0.000000095 7 7 0.000001632 -0.000001875 -0.000000413 8 7 -0.000000912 0.000000969 -0.000000065 9 7 -0.000000319 -0.000002856 -0.000002055 10 6 0.000001819 -0.000002063 -0.000000644 11 6 0.000001847 -0.000000129 0.000000187 12 6 0.000000717 0.000000330 0.000000519 13 6 -0.000000558 -0.000000064 0.000000154 14 6 -0.000000362 0.000001400 0.000001022 15 6 -0.000001690 0.000001404 0.000000379 16 6 0.000000477 0.000000557 0.000000972 17 6 0.000000311 0.000001424 0.000001266 18 6 0.000000278 0.000000078 -0.000000226 19 6 -0.000000110 -0.000002672 -0.000001833 20 6 -0.000000232 -0.000000348 -0.000000547 21 6 0.000000331 0.000000084 -0.000000613 22 6 0.000001344 -0.000001385 -0.000000437 23 6 -0.000000043 -0.000001832 -0.000000789 24 6 -0.000000589 -0.000001350 -0.000000850 25 6 -0.000000747 -0.000000927 -0.000000677 26 6 -0.000001019 0.000000999 0.000000261 27 6 -0.000000786 -0.000000137 -0.000000363 28 6 -0.000000786 0.000000058 -0.000000449 29 6 -0.000001181 0.000001036 0.000000327 30 6 -0.000000126 0.000001351 0.000001062 31 6 0.000000574 0.000001127 0.000000539 32 1 0.000002377 -0.000002396 -0.000000863 33 1 0.000001699 -0.000000033 0.000000331 34 1 -0.000000497 -0.000000005 -0.000000334 35 1 -0.000000322 0.000001854 0.000001058 36 1 0.000000288 0.000001374 0.000001211 37 1 0.000000588 0.000000063 0.000000243 38 1 0.000000893 -0.000001238 -0.000000636 39 1 -0.000001251 -0.000002428 -0.000001599 40 1 -0.000001054 -0.000000935 -0.000000866 41 1 -0.000001028 -0.000000765 -0.000000448 42 1 -0.000001058 0.000000684 0.000000317 43 1 -0.000000057 0.000001803 0.000001216 44 1 0.000001443 0.000000788 0.000000838 45 1 0.000001395 0.000000418 0.000000695 46 1 -0.000002029 0.000000708 -0.000000118 47 1 -0.000002079 0.000001805 0.000000668 48 1 -0.000001860 0.000001377 0.000000602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002856 RMS 0.000001107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001023 RMS 0.000000183 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 DE= -3.26D-10 DEPred=-3.52D-10 R= 9.26D-01 Trust test= 9.26D-01 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00236 0.00301 0.00660 0.00713 Eigenvalues --- 0.00859 0.00927 0.01009 0.01254 0.01481 Eigenvalues --- 0.01639 0.01769 0.01845 0.01861 0.01909 Eigenvalues --- 0.01991 0.02066 0.02087 0.02139 0.02168 Eigenvalues --- 0.02203 0.02206 0.02249 0.02265 0.02329 Eigenvalues --- 0.02417 0.02558 0.02583 0.02710 0.02881 Eigenvalues --- 0.03078 0.03440 0.03877 0.04200 0.04750 Eigenvalues --- 0.04970 0.05023 0.05300 0.05464 0.05483 Eigenvalues --- 0.05773 0.06052 0.06449 0.06664 0.07139 Eigenvalues --- 0.08106 0.08217 0.08387 0.08854 0.10958 Eigenvalues --- 0.11502 0.13283 0.13640 0.14075 0.14271 Eigenvalues --- 0.14478 0.14817 0.15165 0.15217 0.15476 Eigenvalues --- 0.15772 0.15976 0.16003 0.16455 0.16522 Eigenvalues --- 0.17573 0.17882 0.18390 0.20173 0.20553 Eigenvalues --- 0.20832 0.21160 0.21578 0.21791 0.22357 Eigenvalues --- 0.22552 0.22849 0.23052 0.23383 0.23529 Eigenvalues --- 0.24637 0.24991 0.25971 0.26451 0.26764 Eigenvalues --- 0.27263 0.28349 0.28678 0.29779 0.30416 Eigenvalues --- 0.31273 0.32529 0.33362 0.33722 0.34319 Eigenvalues --- 0.34473 0.34528 0.34692 0.34830 0.35029 Eigenvalues --- 0.35272 0.35437 0.35489 0.35580 0.35619 Eigenvalues --- 0.35767 0.35915 0.36210 0.36298 0.36557 Eigenvalues --- 0.37435 0.37599 0.38091 0.40798 0.41043 Eigenvalues --- 0.41275 0.42194 0.42958 0.43729 0.43986 Eigenvalues --- 0.44845 0.45472 0.46360 0.47192 0.48072 Eigenvalues --- 0.48163 0.48939 0.49588 0.49951 0.50150 Eigenvalues --- 0.50968 0.51706 0.52700 0.54114 0.59012 Eigenvalues --- 0.60731 0.64785 1.25996 Eigenvalue 1 is 2.30D-06 Eigenvector: D33 D35 D55 D56 D34 1 -0.23898 -0.21519 0.20438 0.20082 -0.19834 D36 D58 D59 D6 D54 1 -0.19804 0.19565 0.19209 -0.18715 0.18520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 180 179 178 177 176 RFO step: Lambda=-1.86803585D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.09403 0.03727 0.02135 0.39747 0.44988 Iteration 1 RMS(Cart)= 0.00000748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 0.00000 0.00000 0.00000 0.00000 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 A85 3.14191 0.00000 0.00000 0.00000 0.00000 3.14191 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12763 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11308 0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.26406 0.00000 0.00000 -0.00001 -0.00001 1.26405 D6 -0.84941 0.00000 0.00000 -0.00001 -0.00001 -0.84942 D7 -2.95042 0.00000 -0.00001 -0.00001 -0.00001 -2.95043 D8 0.00509 0.00000 0.00000 0.00000 0.00000 0.00509 D9 3.08665 0.00000 -0.00001 0.00000 -0.00001 3.08664 D10 -0.00611 0.00000 0.00000 0.00000 0.00000 -0.00610 D11 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D12 -3.08130 0.00000 0.00001 0.00000 0.00001 -3.08129 D13 0.06780 0.00000 0.00000 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0.00000 0.00000 0.01591 D89 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00314 0.00000 0.00001 0.00000 0.00001 0.00315 D95 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14072 0.00000 0.00001 0.00000 0.00001 3.14073 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13508 D99 3.13842 0.00000 -0.00001 0.00000 -0.00001 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10964 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02718 0.00000 0.00000 0.00000 0.00000 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02217 D106 3.10870 0.00000 0.00000 0.00000 0.00000 3.10870 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00239 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14020 0.00000 0.00001 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 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=-3.204164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927617 6.677157 2 9 0 -2.007181 10.812293 2.835672 3 9 0 2.411848 9.469676 -0.000263 4 8 0 1.072976 8.393452 4.471025 5 7 0 1.117295 11.169552 5.084525 6 7 0 2.151586 10.906390 5.915097 7 7 0 2.699995 12.550438 4.462622 8 7 0 -0.511364 7.358191 6.486193 9 7 0 3.789795 4.282036 11.978685 10 6 0 3.071517 11.759003 5.503621 11 6 0 1.464432 12.145012 4.227309 12 6 0 -0.104905 10.396112 5.145251 13 6 0 -0.064512 9.169014 4.193341 14 6 0 -1.365196 8.319390 4.372092 15 6 0 -1.373708 7.104180 3.433474 16 6 0 -1.499358 7.859261 5.800293 17 6 0 -2.209259 7.235638 8.040481 18 6 0 -0.890931 7.007120 7.765296 19 6 0 2.997876 4.744384 11.268501 20 6 0 0.109710 6.429042 8.681387 21 6 0 -0.108383 6.398531 10.064207 22 6 0 0.832838 5.843717 10.916366 23 6 0 2.017544 5.316297 10.389659 24 6 0 2.251325 5.349052 9.010579 25 6 0 1.300645 5.902693 8.167357 26 6 0 0.062354 9.652421 2.751272 27 6 0 1.187873 9.325568 1.997015 28 6 0 1.313100 9.799837 0.701456 29 6 0 0.352729 10.600410 0.105757 30 6 0 -0.775805 10.932654 0.846852 31 6 0 -0.899419 10.457767 2.141268 32 1 0 4.042494 11.816280 5.974923 33 1 0 0.795191 12.524366 3.468600 34 1 0 0.904881 7.946723 5.320349 35 1 0 -2.219824 8.956951 4.135780 36 1 0 -2.757771 7.022006 8.945697 37 1 0 -1.011570 6.825652 10.485802 38 1 0 0.658251 5.825566 11.985921 39 1 0 3.170067 4.940583 8.605507 40 1 0 1.475482 5.924374 7.098207 41 1 0 1.961230 8.705590 2.430003 42 1 0 0.485207 10.953986 -0.909463 43 1 0 -1.559170 11.555913 0.432590 44 1 0 -0.946177 11.045195 4.900582 45 1 0 -0.210402 10.061390 6.177540 46 1 0 -0.494482 6.482337 3.614588 47 1 0 -2.270271 6.502757 3.599890 48 1 0 -1.365012 7.426590 2.389900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904081 0.000000 3 F 8.727957 5.419683 0.000000 4 O 4.649238 4.244118 4.789910 0.000000 5 N 5.471779 3.866177 5.515479 2.843427 0.000000 6 N 5.993298 5.175621 6.092895 3.092507 1.352354 7 N 7.660532 5.274999 5.430604 4.464055 2.190559 8 N 2.553187 5.243529 7.421431 2.764562 4.375349 9 N 9.348876 12.642938 13.126520 8.980524 10.104928 10 C 7.268695 5.814412 5.997409 4.048130 2.083765 11 C 6.607271 3.970502 5.091894 3.779793 1.344190 12 C 4.096431 3.020929 5.802468 2.419221 1.447643 13 C 4.035579 2.884023 4.879453 1.404452 2.488580 14 C 2.848902 2.997883 5.891240 2.441303 3.846264 15 C 3.717705 3.809036 5.631744 2.953811 5.045623 16 C 1.733277 4.215123 7.178956 2.944354 4.279863 17 C 1.718019 6.318491 9.539345 4.985440 5.939639 18 C 2.539618 6.326654 8.790701 4.078121 5.342784 19 C 8.191635 11.531813 12.233431 7.951517 9.113776 20 C 3.986087 7.607003 9.482422 4.744886 6.035319 21 C 4.704326 8.679772 10.820214 6.054668 7.004438 22 C 6.078639 9.902024 11.610927 6.935506 7.902898 23 C 6.760641 10.171878 11.196272 6.737309 7.950817 24 C 6.292521 9.279621 9.909620 5.591461 7.111831 25 C 4.975500 7.966980 8.981545 4.463025 6.105512 26 C 5.265181 2.373900 3.622769 2.358794 2.976350 27 C 6.429378 3.622440 2.346912 2.646274 3.596941 28 C 7.599730 4.074827 1.344865 4.030536 4.596276 29 C 7.843494 3.614763 2.351546 4.944187 5.069183 30 C 6.923744 2.342259 3.608190 4.795848 4.647345 31 C 5.599878 1.354631 4.065336 3.685038 3.638205 32 H 8.069181 6.889228 6.623323 4.774463 3.125357 33 H 6.765694 3.344411 4.896705 4.259867 2.133187 34 H 4.127231 4.781759 5.735786 0.974256 3.238419 35 H 2.848821 2.275476 6.230740 3.357447 4.114861 36 H 2.453914 7.229250 10.618203 6.047990 6.864905 37 H 4.432358 8.683838 11.343201 6.555980 7.250885 38 H 6.777355 10.756348 12.650029 7.952339 8.740605 39 H 7.114993 9.724806 9.754324 5.780487 7.443872 40 H 4.914952 7.361378 7.989631 3.627732 5.629840 41 H 6.571683 4.511214 2.587098 2.247709 3.718847 42 H 8.877668 4.500902 2.596491 5.987609 6.031078 43 H 7.363067 2.555091 4.506521 5.765268 5.380822 44 H 4.130933 2.333201 6.146288 3.360541 2.075383 45 H 3.541883 3.867861 6.737326 2.709478 2.045845 46 H 4.208358 4.652257 5.517073 2.615869 5.169964 47 H 3.467275 4.384672 6.609534 3.938389 5.954723 48 H 4.613202 3.474778 4.914442 3.348087 5.237615 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472937 6.431725 0.000000 9 N 9.128685 11.226992 7.624314 0.000000 10 C 1.320051 1.359440 5.759309 9.917027 0.000000 11 C 2.203405 1.321498 5.649777 11.283507 2.088229 12 C 2.438196 3.602023 3.345489 9.962251 3.474991 13 C 3.300608 4.375961 2.955661 9.967439 4.273120 14 C 4.630464 5.868198 2.474339 10.036653 5.726755 15 C 5.748300 6.878657 3.182335 10.375303 6.761133 16 C 4.756844 6.436697 1.302943 8.885055 6.015721 17 C 6.083473 8.071489 2.305141 7.760274 7.401560 18 C 5.280573 7.384496 1.379647 6.862064 6.587607 19 C 8.206427 10.360656 6.482069 1.159855 9.079876 20 C 5.645198 7.872677 2.463316 5.387470 6.875971 21 C 6.530189 8.781270 3.726329 4.831207 7.723042 22 C 7.237571 9.493007 4.871031 3.508698 8.324668 23 C 7.161621 9.377009 5.079543 2.595298 8.154305 24 C 6.362072 8.529078 4.247542 3.509283 7.352479 25 C 5.552816 7.737943 2.868478 4.832040 6.672919 26 C 3.993385 4.276022 4.420665 11.308404 4.590008 27 C 4.333488 4.331919 5.187552 11.482202 4.665406 28 C 5.395328 4.861650 6.538615 12.796720 5.476417 29 C 6.089166 5.319261 7.208926 13.881704 6.153948 30 C 5.852983 5.269933 6.681982 13.747477 6.096739 31 C 4.873570 4.766942 5.351293 12.526099 5.363485 32 H 2.099289 2.151360 6.393245 9.637108 1.080834 33 H 3.231564 2.148729 6.123914 12.219869 3.147817 34 H 3.266133 5.015208 1.926477 8.129336 4.388779 35 H 5.106418 6.101195 3.316521 10.930760 6.141724 36 H 6.955196 8.969321 3.347914 7.718619 8.262423 37 H 6.895602 9.100966 4.065793 5.634872 8.113673 38 H 8.056036 10.295273 5.827859 3.491289 9.113163 39 H 6.623176 8.677231 4.887662 3.492289 7.491479 40 H 5.165012 7.235361 2.525459 5.645564 6.255632 41 H 4.126214 4.411368 4.937801 10.681237 4.472493 42 H 7.025220 6.026047 8.283636 14.884206 6.961659 43 H 6.652028 5.947329 7.440758 14.657184 6.870216 44 H 3.262612 3.968895 4.036982 10.875168 4.124929 45 H 2.522278 4.196035 2.737359 9.113495 3.755935 46 H 5.645021 6.909826 3.002252 9.651656 6.642891 47 H 6.656199 7.875423 3.486584 10.576399 7.732207 48 H 6.074741 6.861069 4.184855 11.331595 6.938865 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345951 1.553555 0.000000 14 C 4.760582 2.549291 1.563839 0.000000 15 C 5.839109 3.921333 2.560260 1.535517 0.000000 16 C 5.442976 2.968028 2.521216 1.506478 2.487523 17 C 7.220681 4.774856 4.810236 3.917146 4.684009 18 C 6.668060 4.355197 4.256245 3.668898 4.359723 19 C 10.329527 8.891764 8.888952 8.909406 9.277232 20 C 7.372001 5.318642 5.261213 4.931408 5.495174 21 C 8.340574 6.338517 6.491885 6.137544 6.787165 22 C 9.211336 7.410090 7.553933 7.334018 7.902613 23 C 9.214762 7.603494 7.587671 7.528121 7.942647 24 C 8.347691 6.779779 6.569703 6.589210 6.879350 25 C 7.383587 5.594597 5.322154 5.229835 5.568249 26 C 3.218310 2.512407 1.526217 2.538096 3.003532 27 C 3.605547 3.567735 2.533145 3.629263 3.682346 28 C 4.237262 4.702509 3.806443 4.778971 4.685021 29 C 4.539699 5.064352 4.351014 5.133804 5.126198 30 C 4.232725 4.383402 3.849071 4.427624 4.658896 31 C 3.575773 3.107888 2.562997 3.125090 3.625091 32 H 3.131873 4.461632 5.200919 6.636296 7.615649 33 H 1.080478 2.854961 3.538746 4.813045 5.838131 34 H 4.374181 2.655152 1.924543 2.488237 3.076060 35 H 4.872971 2.750108 2.166484 1.092115 2.154508 36 H 8.144653 5.732859 5.869257 4.953819 5.683923 37 H 8.578748 6.487813 6.781101 6.303471 7.067111 38 H 10.038993 8.262388 8.510308 8.263406 8.883021 39 H 8.601256 7.243038 6.914430 7.064470 7.216437 40 H 6.851169 5.129142 4.619255 4.608389 4.789582 41 H 3.912383 3.807801 2.725391 3.871173 3.833182 42 H 5.363194 6.108929 5.433868 6.185461 6.094069 43 H 4.887648 5.066478 4.698354 5.102195 5.371929 44 H 2.733848 1.090371 2.190336 2.808005 4.226912 45 H 3.309071 1.090316 2.180519 2.761839 4.198603 46 H 6.023177 4.220466 2.781738 2.169497 1.092031 47 H 6.795344 4.715417 3.510909 2.171546 1.092350 48 H 5.800459 4.242391 2.824843 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734912 6.613676 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227616 0.000000 21 C 4.716938 3.034781 2.503548 3.719592 1.400245 22 C 5.972918 4.411634 3.775464 2.453552 2.420878 23 C 6.316450 5.202727 4.266778 1.435443 2.792173 24 C 5.538475 4.939343 3.764797 2.453808 2.421005 25 C 4.155860 3.756630 2.486849 3.720129 1.399857 26 C 3.866639 6.243140 5.748635 10.259108 6.749717 27 C 4.882232 7.240980 6.555127 10.498753 7.364314 28 C 6.137906 8.534835 7.909163 11.834631 8.745839 29 C 6.585733 8.991402 8.551431 12.880089 9.539434 30 C 5.874168 8.214074 7.955372 12.694334 9.080010 31 C 4.527762 6.848249 6.598237 11.451551 7.747394 32 H 6.811800 8.020800 7.118437 8.895218 7.198199 33 H 5.697803 7.609170 7.193373 11.234696 8.049597 34 H 2.453235 4.195548 3.175777 7.072207 3.772563 35 H 2.120047 4.267284 4.329109 9.790088 5.699087 36 H 3.489722 1.079778 2.208769 6.611388 2.940053 37 H 4.822891 2.753569 2.729219 4.584752 2.161129 38 H 6.859532 5.077146 4.648624 2.675348 3.403678 39 H 6.179921 5.875684 4.633382 2.675758 3.403976 40 H 3.778629 4.023009 2.686495 4.593628 2.150926 41 H 4.904161 7.143612 6.283707 9.740885 6.905838 42 H 7.650925 10.059213 9.629276 13.898758 10.611339 43 H 6.517750 8.773107 8.654863 13.586043 9.854574 44 H 3.356436 5.095789 4.951332 9.788062 6.059558 45 H 2.579359 3.930757 3.508939 8.030036 4.423310 46 H 2.771823 4.805876 4.202493 8.590659 5.102973 47 H 2.697441 4.501076 4.416737 9.468518 5.611716 48 H 3.440354 5.716492 5.412540 10.249808 6.538556 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407578 1.386122 0.000000 26 C 8.005996 9.042601 8.998317 7.905031 6.702821 27 C 8.679137 9.581449 9.338045 8.132263 7.057048 28 C 10.062335 10.964758 10.698581 9.472659 8.421850 29 C 10.818463 11.820571 11.681272 10.510818 9.378513 30 C 10.293850 11.396496 11.419782 10.343431 9.121510 31 C 8.937343 10.064418 10.147874 9.122148 7.867829 32 H 7.956383 8.389950 8.114191 7.365360 6.877138 33 H 9.046786 10.005084 10.067347 9.182537 8.135132 34 H 5.091934 5.978564 5.818511 4.709417 3.527059 35 H 6.793375 8.061471 8.385741 7.534705 6.162452 36 H 2.942626 4.261969 5.272391 5.281480 4.281287 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395675 3.872704 3.390760 2.142451 1.083569 41 H 8.239350 9.026735 8.651393 7.392867 6.419489 42 H 11.896468 12.887433 12.720132 11.530035 10.419654 43 H 11.021408 12.176225 12.282871 11.252862 9.998204 44 H 6.996886 8.149228 8.469586 7.717651 6.493486 45 H 5.341641 6.429120 6.724701 6.024313 4.851536 46 H 6.461708 7.448864 7.319256 6.159587 4.928101 47 H 6.817039 7.974612 8.117513 7.145028 5.828660 48 H 7.844170 8.946321 8.938186 7.824797 6.542706 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384308 32 H 5.560192 5.493293 6.270972 7.038453 7.091820 33 H 3.049537 3.542890 3.917700 3.899499 3.446032 34 H 3.196782 3.609134 4.993480 5.876980 5.634950 35 H 2.758419 4.040123 4.998659 5.055697 4.099468 36 H 7.296786 8.316170 9.604990 10.031188 9.209378 37 H 8.304631 9.118478 10.487292 11.129036 10.480096 38 H 10.013923 10.597583 11.981769 12.807450 12.337654 39 H 8.132119 8.174922 9.462276 10.593242 10.567475 40 H 5.898399 6.137833 7.480908 8.486474 8.320492 41 H 2.146027 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162233 43 H 3.410119 3.868864 3.377282 2.162213 1.083387 44 H 2.752541 3.992741 4.928275 4.987518 4.058868 45 H 3.461353 4.469161 5.690075 6.121618 5.430931 46 H 3.332389 3.678427 4.770691 5.476148 5.248317 47 H 4.010196 4.743019 5.666763 5.989980 5.425554 48 H 2.668761 3.205884 3.956694 4.270957 3.875648 31 32 33 34 35 31 C 0.000000 32 H 6.400389 0.000000 33 H 2.984015 4.162694 0.000000 34 H 4.434794 5.024595 4.939213 0.000000 35 H 2.823827 7.125647 4.718252 3.491066 0.000000 36 H 7.845902 8.834827 8.538038 5.235768 5.212360 37 H 9.101433 8.414153 9.218506 5.622410 6.806254 38 H 10.990942 9.136402 10.836855 6.999284 8.928247 39 H 9.422654 7.413252 9.462642 4.996019 8.072210 40 H 7.124819 6.524253 7.562852 2.752500 5.623858 41 H 3.367017 5.155047 4.125697 3.169519 4.522618 42 H 3.386795 7.796962 4.661504 6.930391 6.062988 43 H 2.135598 7.884408 3.962105 6.556523 4.572164 44 H 2.821537 5.160971 2.696457 3.633613 2.562784 45 H 4.113800 4.605195 3.796818 2.539773 3.070235 46 H 4.258954 7.389607 6.179861 2.648068 3.061398 47 H 4.432710 8.586345 6.758260 3.889294 2.512527 48 H 3.076788 7.833447 5.640690 3.743058 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336599 0.000000 38 H 4.726906 2.457403 0.000000 39 H 6.291845 4.957326 4.303442 0.000000 40 H 4.747467 4.298084 4.956549 2.472128 0.000000 41 H 8.219349 8.790199 10.065180 7.333035 5.455570 42 H 11.095114 12.212107 13.878817 11.571695 9.507913 43 H 9.719359 11.123952 13.085614 11.529303 9.238712 44 H 5.985890 7.000250 8.945431 8.242342 6.075918 45 H 4.836283 5.447293 7.241136 6.598883 4.561220 46 H 5.816738 6.899190 8.475810 6.380845 4.040752 47 H 5.393044 7.007451 8.908442 7.556048 5.157849 48 H 6.714308 8.125865 9.936825 8.085848 5.700281 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475547 5.984463 4.538672 0.000000 45 H 4.538525 7.176783 6.087465 1.771964 0.000000 46 H 3.518042 6.436030 6.082750 4.762087 4.411241 47 H 4.911895 6.909441 6.005984 4.907012 4.852959 48 H 3.563893 5.172198 4.573846 4.424166 4.756207 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319165 0.0729739 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4792223147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4367661724 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000012 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3634 3494. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000062 0.000001963 0.000001138 2 9 0.000000364 0.000001920 0.000001232 3 9 -0.000001546 -0.000000603 -0.000000750 4 8 -0.000000581 -0.000000294 -0.000000200 5 7 0.000001722 -0.000000462 0.000000078 6 7 0.000001565 -0.000001228 -0.000000663 7 7 0.000002263 -0.000001227 -0.000000274 8 7 -0.000000461 0.000000109 0.000000465 9 7 0.000000081 -0.000003253 -0.000001830 10 6 0.000002223 -0.000001624 -0.000000417 11 6 0.000001410 -0.000000685 0.000000120 12 6 0.000001020 0.000000410 0.000000269 13 6 0.000000011 0.000000518 0.000000004 14 6 -0.000000664 0.000001226 0.000000552 15 6 -0.000001669 0.000001511 0.000000559 16 6 -0.000000222 0.000001173 0.000000804 17 6 0.000000187 0.000001254 0.000000860 18 6 0.000000231 0.000000560 0.000000006 19 6 -0.000000561 -0.000002187 -0.000001957 20 6 -0.000000032 -0.000000379 -0.000000284 21 6 0.000000485 -0.000000350 -0.000000121 22 6 0.000000767 -0.000001282 -0.000000594 23 6 -0.000000035 -0.000001870 -0.000001032 24 6 -0.000000637 -0.000001721 -0.000001026 25 6 -0.000000578 -0.000000995 -0.000000762 26 6 -0.000000515 0.000000708 0.000000325 27 6 -0.000000938 -0.000000064 -0.000000177 28 6 -0.000001137 0.000000195 -0.000000224 29 6 -0.000000839 0.000000791 0.000000334 30 6 -0.000000260 0.000001290 0.000000796 31 6 0.000000132 0.000001086 0.000000691 32 1 0.000002315 -0.000002337 -0.000000955 33 1 0.000001788 -0.000000035 0.000000379 34 1 -0.000000312 -0.000000491 -0.000000330 35 1 -0.000000274 0.000001719 0.000001076 36 1 0.000000425 0.000001440 0.000001046 37 1 0.000000884 0.000000156 0.000000317 38 1 0.000000833 -0.000001114 -0.000000514 39 1 -0.000001009 -0.000002190 -0.000001671 40 1 -0.000000976 -0.000000909 -0.000000787 41 1 -0.000001019 -0.000000592 -0.000000618 42 1 -0.000001017 0.000000809 0.000000320 43 1 -0.000000086 0.000001892 0.000001151 44 1 0.000001359 0.000000827 0.000000909 45 1 0.000001296 0.000000177 0.000000470 46 1 -0.000002011 0.000000778 0.000000043 47 1 -0.000001998 0.000001905 0.000000765 48 1 -0.000001923 0.000001473 0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003253 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000822 RMS 0.000000107 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 DE= 5.91D-11 DEPred=-3.20D-11 R=-1.85D+00 Trust test=-1.85D+00 RLast= 4.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00001 0.00142 0.00290 0.00537 0.00566 Eigenvalues --- 0.00741 0.00875 0.00926 0.01243 0.01401 Eigenvalues --- 0.01567 0.01766 0.01830 0.01884 0.01910 Eigenvalues --- 0.01948 0.01995 0.02081 0.02128 0.02145 Eigenvalues --- 0.02193 0.02221 0.02260 0.02285 0.02322 Eigenvalues --- 0.02409 0.02467 0.02558 0.02750 0.02993 Eigenvalues --- 0.03281 0.03322 0.03905 0.04117 0.04162 Eigenvalues --- 0.04445 0.04848 0.05117 0.05357 0.05438 Eigenvalues --- 0.05532 0.05844 0.06137 0.06439 0.06806 Eigenvalues --- 0.07467 0.07838 0.08278 0.08883 0.10937 Eigenvalues --- 0.11673 0.12764 0.13372 0.14066 0.14544 Eigenvalues --- 0.14598 0.15057 0.15141 0.15271 0.15659 Eigenvalues --- 0.15758 0.15903 0.15973 0.16404 0.16460 Eigenvalues --- 0.17341 0.17909 0.18046 0.19712 0.20207 Eigenvalues --- 0.20787 0.21194 0.21497 0.21814 0.22117 Eigenvalues --- 0.22237 0.22551 0.22680 0.23375 0.24213 Eigenvalues --- 0.24660 0.24698 0.26113 0.26631 0.26953 Eigenvalues --- 0.28243 0.28477 0.28933 0.30013 0.30775 Eigenvalues --- 0.31242 0.32249 0.33334 0.34024 0.34195 Eigenvalues --- 0.34300 0.34538 0.34584 0.34804 0.34973 Eigenvalues --- 0.35168 0.35347 0.35471 0.35501 0.35607 Eigenvalues --- 0.35703 0.36010 0.36087 0.36241 0.36506 Eigenvalues --- 0.37420 0.38061 0.39190 0.39625 0.40981 Eigenvalues --- 0.41595 0.41911 0.43084 0.43679 0.44530 Eigenvalues --- 0.45027 0.45741 0.45959 0.46623 0.47542 Eigenvalues --- 0.48249 0.48485 0.49409 0.50223 0.50348 Eigenvalues --- 0.50708 0.51653 0.52825 0.55367 0.58474 Eigenvalues --- 0.60306 0.66927 1.24653 Eigenvalue 1 is 9.85D-06 Eigenvector: D62 D59 D60 D61 D56 1 -0.25994 -0.25220 -0.24891 -0.24613 -0.24560 D57 D58 D54 D55 D67 1 -0.24117 -0.23840 -0.23457 -0.23180 0.17985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 181 180 179 178 177 RFO step: Lambda=-5.23510557D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.30770 0.14054 0.02430 0.06348 0.46399 Iteration 1 RMS(Cart)= 0.00001590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.321924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927629 6.677167 2 9 0 -2.007183 10.812286 2.835669 3 9 0 2.411864 9.469695 -0.000249 4 8 0 1.072976 8.393449 4.471025 5 7 0 1.117299 11.169564 5.084509 6 7 0 2.151597 10.906414 5.915078 7 7 0 2.699985 12.550455 4.462587 8 7 0 -0.511369 7.358186 6.486199 9 7 0 3.789783 4.282017 11.978687 10 6 0 3.071519 11.759033 5.503592 11 6 0 1.464422 12.145022 4.227287 12 6 0 -0.104897 10.396117 5.145248 13 6 0 -0.064510 9.169016 4.193343 14 6 0 -1.365196 8.319395 4.372101 15 6 0 -1.373707 7.104181 3.433490 16 6 0 -1.499359 7.859268 5.800303 17 6 0 -2.209262 7.235640 8.040487 18 6 0 -0.890936 7.007113 7.765301 19 6 0 2.997866 4.744362 11.268498 20 6 0 0.109704 6.429032 8.681390 21 6 0 -0.108387 6.398514 10.064209 22 6 0 0.832836 5.843702 10.916367 23 6 0 2.017540 5.316284 10.389659 24 6 0 2.251322 5.349045 9.010579 25 6 0 1.300644 5.902690 8.167360 26 6 0 0.062354 9.652417 2.751274 27 6 0 1.187879 9.325572 1.997020 28 6 0 1.313109 9.799845 0.701464 29 6 0 0.352735 10.600410 0.105759 30 6 0 -0.775803 10.932645 0.846850 31 6 0 -0.899418 10.457757 2.141266 32 1 0 4.042498 11.816323 5.974890 33 1 0 0.795177 12.524366 3.468577 34 1 0 0.904880 7.946713 5.320345 35 1 0 -2.219824 8.956954 4.135785 36 1 0 -2.757776 7.022009 8.945703 37 1 0 -1.011575 6.825631 10.485808 38 1 0 0.658249 5.825548 11.985921 39 1 0 3.170063 4.940577 8.605505 40 1 0 1.475481 5.924374 7.098210 41 1 0 1.961241 8.705602 2.430013 42 1 0 0.485212 10.953986 -0.909460 43 1 0 -1.559173 11.555897 0.432586 44 1 0 -0.946175 11.045194 4.900586 45 1 0 -0.210379 10.061398 6.177540 46 1 0 -0.494490 6.482330 3.614622 47 1 0 -2.270278 6.502767 3.599896 48 1 0 -1.364991 7.426582 2.389913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904080 0.000000 3 F 8.727967 5.419682 0.000000 4 O 4.649243 4.244118 4.789908 0.000000 5 N 5.471791 3.866175 5.515453 2.843438 0.000000 6 N 5.993319 5.175623 6.092865 3.092524 1.352356 7 N 7.660542 5.274990 5.430562 4.464070 2.190558 8 N 2.553187 5.243533 7.421441 2.764570 4.375374 9 N 9.348877 12.642943 13.126522 8.980530 10.104958 10 C 7.268714 5.814410 5.997374 4.048151 2.083767 11 C 6.607276 3.970494 5.091865 3.779807 1.344189 12 C 4.096438 3.020934 5.802455 2.419223 1.447644 13 C 4.035583 2.884023 4.879453 1.404452 2.488582 14 C 2.848904 2.997878 5.891249 2.441302 3.846267 15 C 3.717703 3.809031 5.631765 2.953803 5.045623 16 C 1.733277 4.215122 7.178966 2.944357 4.279874 17 C 1.718019 6.318494 9.539353 4.985446 5.939661 18 C 2.539620 6.326659 8.790710 4.078129 5.342813 19 C 8.191635 11.531818 12.233431 7.951521 9.113806 20 C 3.986088 7.607008 9.482427 4.744892 6.035349 21 C 4.704328 8.679781 10.820219 6.054676 7.004472 22 C 6.078641 9.902031 11.610929 6.935511 7.902929 23 C 6.760644 10.171883 11.196272 6.737313 7.950845 24 C 6.292523 9.279621 9.909619 5.591462 7.111854 25 C 4.975503 7.966980 8.981546 4.463027 6.105534 26 C 5.265183 2.373900 3.622770 2.358792 2.976345 27 C 6.429385 3.622440 2.346912 2.646272 3.596926 28 C 7.599736 4.074826 1.344866 4.030533 4.596254 29 C 7.843498 3.614762 2.351546 4.944185 5.069166 30 C 6.923746 2.342260 3.608189 4.795846 4.647334 31 C 5.599878 1.354632 4.065335 3.685035 3.638199 32 H 8.069205 6.889226 6.623287 4.774489 3.125359 33 H 6.765694 3.344400 4.896677 4.259876 2.133187 34 H 4.127236 4.781760 5.735782 0.974255 3.238442 35 H 2.848822 2.275472 6.230748 3.357448 4.114864 36 H 2.453913 7.229253 10.618211 6.047996 6.864927 37 H 4.432361 8.683852 11.343210 6.555991 7.250923 38 H 6.777356 10.756356 12.650030 7.952345 8.740636 39 H 7.114996 9.724805 9.754321 5.780486 7.443892 40 H 4.914956 7.361377 7.989633 3.627733 5.629858 41 H 6.571693 4.511215 2.587098 2.247706 3.718830 42 H 8.877672 4.500900 2.596493 5.987606 6.031059 43 H 7.363064 2.555088 4.506521 5.765264 5.380812 44 H 4.130927 2.333210 6.146285 3.360542 2.075384 45 H 3.541901 3.867872 6.737310 2.709473 2.045844 46 H 4.208344 4.652260 5.517113 2.615865 5.169970 47 H 3.467278 4.384657 6.609551 3.938387 5.954724 48 H 4.613209 3.474780 4.914450 3.348065 5.237606 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472974 6.431754 0.000000 9 N 9.128727 11.227043 7.624313 0.000000 10 C 1.320052 1.359441 5.759346 9.917083 0.000000 11 C 2.203406 1.321498 5.649800 11.283544 2.088230 12 C 2.438198 3.602022 3.345504 9.962261 3.474993 13 C 3.300615 4.375963 2.955669 9.967443 4.273128 14 C 4.630473 5.868198 2.474340 10.036652 5.726764 15 C 5.748307 6.878656 3.182323 10.375290 6.761140 16 C 4.756864 6.436708 1.302944 8.885054 6.015741 17 C 6.083506 8.071514 2.305140 7.760274 7.401593 18 C 5.280614 7.384529 1.379647 6.862063 6.587649 19 C 8.206471 10.360707 6.482066 1.159855 9.079932 20 C 5.645242 7.872716 2.463315 5.387469 6.876020 21 C 6.530236 8.781316 3.726327 4.831203 7.723095 22 C 7.237615 9.493053 4.871030 3.508692 8.324721 23 C 7.161662 9.377054 5.079541 2.595297 8.154357 24 C 6.362108 8.529116 4.247540 3.509285 7.352525 25 C 5.552850 7.737976 2.868476 4.832040 6.672961 26 C 3.993383 4.276016 4.420670 11.308408 4.590007 27 C 4.333473 4.331899 5.187560 11.482205 4.665392 28 C 5.395306 4.861617 6.538622 12.796722 5.476391 29 C 6.089148 5.319229 7.208932 13.881708 6.153926 30 C 5.852973 5.269911 6.681986 13.747481 6.096725 31 C 4.873566 4.766929 5.351296 12.526102 5.363479 32 H 2.099290 2.151361 6.393288 9.637179 1.080835 33 H 3.231565 2.148727 6.123930 12.219900 3.147818 34 H 3.266166 5.015235 1.926485 8.129341 4.388814 35 H 5.106428 6.101194 3.316523 10.930761 6.141731 36 H 6.955231 8.969347 3.347912 7.718619 8.262457 37 H 6.895653 9.101015 4.065795 5.634865 8.113729 38 H 8.056080 10.295320 5.827858 3.491282 9.113216 39 H 6.623207 8.677268 4.887661 3.492294 7.491523 40 H 5.165042 7.235390 2.525459 5.645564 6.255669 41 H 4.126195 4.411348 4.937811 10.681239 4.472477 42 H 7.025199 6.026011 8.283642 14.884210 6.961632 43 H 6.652020 5.947308 7.440760 14.657187 6.870203 44 H 3.262614 3.968896 4.036986 10.875172 4.124931 45 H 2.522275 4.196032 2.737375 9.113498 3.755933 46 H 5.645033 6.909837 3.002227 9.651630 6.642908 47 H 6.656212 7.875422 3.486581 10.576398 7.732218 48 H 6.074735 6.861055 4.184843 11.331574 6.938858 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345953 1.553554 0.000000 14 C 4.760581 2.549290 1.563839 0.000000 15 C 5.839107 3.921331 2.560257 1.535516 0.000000 16 C 5.442983 2.968033 2.521220 1.506479 2.487519 17 C 7.220698 4.774869 4.810241 3.917146 4.684000 18 C 6.668085 4.355213 4.256252 3.668898 4.359711 19 C 10.329563 8.891775 8.888955 8.909403 9.277217 20 C 7.372030 5.318657 5.261219 4.931407 5.495161 21 C 8.340608 6.338535 6.491893 6.137544 6.787152 22 C 9.211369 7.410104 7.553939 7.334018 7.902600 23 C 9.214795 7.603505 7.587675 7.528120 7.942633 24 C 8.347718 6.779785 6.569704 6.589208 6.879336 25 C 7.383611 5.594603 5.322155 5.229833 5.568237 26 C 3.218305 2.512404 1.526216 2.538095 3.003531 27 C 3.605533 3.567727 2.533145 3.629269 3.682356 28 C 4.237237 4.702499 3.806442 4.778977 4.685035 29 C 4.539677 5.064346 4.351014 5.133808 5.126208 30 C 4.232708 4.383400 3.849070 4.427623 4.658897 31 C 3.575763 3.107888 2.562995 3.125086 3.625088 32 H 3.131875 4.461635 5.200930 6.636309 7.615661 33 H 1.080477 2.854961 3.538746 4.813039 5.838124 34 H 4.374204 2.655162 1.924545 2.488233 3.076043 35 H 4.872968 2.750113 2.166486 1.092115 2.154507 36 H 8.144671 5.732872 5.869262 4.953819 5.683915 37 H 8.578786 6.487836 6.781113 6.303475 7.067101 38 H 10.039028 8.262403 8.510313 8.263405 8.883008 39 H 8.601281 7.243042 6.914429 7.064467 7.216424 40 H 6.851189 5.129146 4.619256 4.608388 4.789571 41 H 3.912369 3.807790 2.725391 3.871181 3.833197 42 H 5.363169 6.108922 5.433867 6.185464 6.094078 43 H 4.887632 5.066477 4.698352 5.102190 5.371927 44 H 2.733849 1.090371 2.190335 2.807998 4.226906 45 H 3.309069 1.090316 2.180518 2.761844 4.198604 46 H 6.023186 4.220465 2.781741 2.169496 1.092031 47 H 6.795340 4.715417 3.510908 2.171546 1.092350 48 H 5.800448 4.242386 2.824833 2.173978 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734910 6.613676 5.702211 0.000000 20 C 3.596571 2.537514 1.474679 4.227614 0.000000 21 C 4.716938 3.034783 2.503548 3.719589 1.400244 22 C 5.972918 4.411637 3.775464 2.453548 2.420879 23 C 6.316450 5.202729 4.266778 1.435441 2.792173 24 C 5.538475 4.939345 3.764797 2.453807 2.421005 25 C 4.155860 3.756633 2.486850 3.720127 1.399857 26 C 3.866641 6.243143 5.748640 10.259110 6.749720 27 C 4.882239 7.240986 6.555135 10.498754 7.364319 28 C 6.137913 8.534841 7.909169 11.834632 8.745843 29 C 6.585737 8.991407 8.551437 12.880091 9.539438 30 C 5.874170 8.214077 7.955376 12.694336 9.080014 31 C 4.527762 6.848251 6.598241 11.451553 7.747397 32 H 6.811825 8.020839 7.118486 8.895290 7.198258 33 H 5.697805 7.609181 7.193392 11.234726 8.049620 34 H 2.453237 4.195555 3.175786 7.072211 3.772570 35 H 2.120048 4.267286 4.329112 9.790088 5.699089 36 H 3.489721 1.079778 2.208769 6.611390 2.940056 37 H 4.822893 2.753571 2.729221 4.584747 2.161130 38 H 6.859531 5.077148 4.648624 2.675345 3.403678 39 H 6.179920 5.875687 4.633382 2.675759 3.403976 40 H 3.778630 4.023013 2.686497 4.593625 2.150926 41 H 4.904171 7.143620 6.283716 9.740885 6.905843 42 H 7.650929 10.059217 9.629282 13.898760 10.611343 43 H 6.517747 8.773106 8.654865 13.586044 9.854575 44 H 3.356431 5.095789 4.951337 9.788066 6.059563 45 H 2.579371 3.930778 3.508960 8.030041 4.423324 46 H 2.771808 4.805851 4.202464 8.590629 5.102943 47 H 2.697443 4.501075 4.416735 9.468515 5.611713 48 H 3.440353 5.716488 5.412530 10.249785 6.538540 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399684 0.000000 24 C 2.789220 2.426688 1.399139 0.000000 25 C 2.414383 2.789151 2.407577 1.386121 0.000000 26 C 8.006002 9.042605 8.998318 7.905029 6.702820 27 C 8.679142 9.581452 9.338047 8.132262 7.057048 28 C 10.062340 10.964760 10.698582 9.472658 8.421850 29 C 10.818469 11.820575 11.681274 10.510817 9.378513 30 C 10.293857 11.396500 11.419784 10.343429 9.121509 31 C 8.937349 10.064422 10.147876 9.122147 7.867828 32 H 7.956447 8.390014 8.114257 7.365420 6.877191 33 H 9.046815 10.005112 10.067373 9.182558 8.135149 34 H 5.091943 5.978571 5.818515 4.709418 3.527060 35 H 6.793379 8.061474 8.385742 7.534704 6.162452 36 H 2.942629 4.261974 5.272395 5.281485 4.281292 37 H 1.084400 2.133405 3.385692 3.873384 3.401966 38 H 2.146858 1.083862 2.157563 3.408460 3.872988 39 H 3.873194 3.408570 2.157005 1.083982 2.147641 40 H 3.395673 3.872702 3.390758 2.142449 1.083568 41 H 8.239355 9.026737 8.651394 7.392866 6.419490 42 H 11.896474 12.887437 12.720134 11.530034 10.419653 43 H 11.021413 12.176228 12.282872 11.252859 9.998201 44 H 6.996894 8.149234 8.469589 7.717651 6.493485 45 H 5.341659 6.429132 6.724707 6.024313 4.851538 46 H 6.461677 7.448833 7.319227 6.159559 4.928073 47 H 6.817035 7.974611 8.117512 7.145028 5.828661 48 H 7.844156 8.946304 8.938166 7.824774 6.542686 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443014 2.785969 2.380741 1.390393 0.000000 31 C 1.394880 2.378962 2.720507 2.394060 1.384309 32 H 5.560193 5.493282 6.270947 7.038430 7.091806 33 H 3.049532 3.542877 3.917675 3.899475 3.446013 34 H 3.196780 3.609131 4.993476 5.876978 5.634948 35 H 2.758420 4.040128 4.998664 5.055701 4.099468 36 H 7.296789 8.316176 9.604996 10.031192 9.209381 37 H 8.304641 9.118488 10.487301 11.129048 10.480107 38 H 10.013927 10.597586 11.981772 12.807455 12.337660 39 H 8.132116 8.174919 9.462273 10.593239 10.567471 40 H 5.898397 6.137833 7.480908 8.486473 8.320490 41 H 2.146028 1.081635 2.146001 3.402902 3.867497 42 H 3.908179 3.404864 2.147681 1.083161 2.162231 43 H 3.410118 3.868863 3.377281 2.162213 1.083387 44 H 2.752545 3.992741 4.928274 4.987521 4.058875 45 H 3.461351 4.469151 5.690064 6.121613 5.430932 46 H 3.332401 3.678454 4.770724 5.476174 5.248333 47 H 4.010191 4.743025 5.666771 5.989980 5.425545 48 H 2.668751 3.205881 3.956698 4.270962 3.875649 31 32 33 34 35 31 C 0.000000 32 H 6.400384 0.000000 33 H 2.984003 4.162695 0.000000 34 H 4.434791 5.024636 4.939229 0.000000 35 H 2.823825 7.125657 4.718244 3.491066 0.000000 36 H 7.845904 8.834869 8.538050 5.235776 5.212361 37 H 9.101445 8.414217 9.218539 5.622423 6.806261 38 H 10.990947 9.136467 10.836884 6.999292 8.928250 39 H 9.422650 7.413310 9.462661 4.996017 8.072209 40 H 7.124816 6.524300 7.562866 2.752498 5.623858 41 H 3.367016 5.155034 4.125685 3.169515 4.522626 42 H 3.386794 7.796934 4.661478 6.930388 6.062991 43 H 2.135597 7.884395 3.962087 6.556520 4.572160 44 H 2.821545 5.160972 2.696462 3.633619 2.562781 45 H 4.113803 4.605193 3.796819 2.539779 3.070249 46 H 4.258963 7.389629 6.179867 2.648045 3.061397 47 H 4.432698 8.586363 6.758248 3.889286 2.512520 48 H 3.076785 7.833443 5.640677 3.743030 2.474034 36 37 38 39 40 36 H 0.000000 37 H 2.336601 0.000000 38 H 4.726909 2.457400 0.000000 39 H 6.291849 4.957324 4.303441 0.000000 40 H 4.747472 4.298085 4.956547 2.472125 0.000000 41 H 8.219356 8.790208 10.065182 7.333032 5.455571 42 H 11.095118 12.212118 13.878821 11.571692 9.507913 43 H 9.719359 11.123963 13.085619 11.529299 9.238707 44 H 5.985890 7.000263 8.945437 8.242341 6.075916 45 H 4.836304 5.447318 7.241149 6.598879 4.561219 46 H 5.816712 6.899161 8.475778 6.380820 4.040728 47 H 5.393043 7.007449 8.908440 7.556048 5.157852 48 H 6.714306 8.125857 9.936809 8.085822 5.700260 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475544 5.984465 4.538679 0.000000 45 H 4.538510 7.176777 6.087468 1.771965 0.000000 46 H 3.518075 6.436058 6.082762 4.762084 4.411235 47 H 4.911910 6.909441 6.005968 4.907004 4.852966 48 H 3.563891 5.172204 4.573847 4.424165 4.756206 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319165 0.0729738 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4783084321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4358522845 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000009 0.000004 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1283 226. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2929 902. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000677 0.000001877 0.000001314 2 9 0.000000748 0.000001485 0.000000893 3 9 -0.000001882 -0.000000550 -0.000000595 4 8 -0.000000247 -0.000000121 -0.000000040 5 7 0.000001905 -0.000001189 0.000000995 6 7 0.000000461 -0.000000625 -0.000000954 7 7 0.000002735 -0.000000226 0.000000680 8 7 0.000000180 0.000000985 -0.000000705 9 7 -0.000000799 -0.000003186 -0.000002672 10 6 0.000001705 -0.000002103 -0.000001773 11 6 0.000002683 -0.000001264 -0.000000267 12 6 0.000001654 0.000000167 0.000001660 13 6 -0.000000106 0.000000031 0.000000221 14 6 -0.000000880 0.000000580 0.000000944 15 6 -0.000001407 0.000000982 -0.000000065 16 6 -0.000000401 0.000001086 0.000000529 17 6 0.000000203 0.000001079 0.000000927 18 6 -0.000000635 0.000000800 0.000000432 19 6 0.000001719 -0.000002371 -0.000000097 20 6 0.000000226 -0.000000303 -0.000000140 21 6 0.000000384 0.000000252 0.000000734 22 6 -0.000000766 -0.000001148 -0.000000649 23 6 -0.000000010 -0.000002046 -0.000001886 24 6 -0.000000101 -0.000002079 -0.000001262 25 6 -0.000001113 -0.000001420 -0.000001133 26 6 0.000000700 0.000000731 -0.000000218 27 6 -0.000001126 0.000000078 0.000000262 28 6 -0.000000360 -0.000000389 -0.000000498 29 6 -0.000000534 0.000000602 0.000000219 30 6 -0.000001361 0.000001562 0.000001547 31 6 -0.000001127 0.000002220 0.000000516 32 1 0.000002095 -0.000002513 -0.000001199 33 1 0.000001386 0.000000090 0.000000234 34 1 -0.000000539 -0.000000337 0.000000157 35 1 -0.000000154 0.000002052 0.000001141 36 1 0.000000424 0.000001407 0.000001188 37 1 0.000000877 0.000000111 0.000000025 38 1 0.000000841 -0.000001173 -0.000000413 39 1 -0.000001145 -0.000002104 -0.000001551 40 1 -0.000000958 -0.000000696 -0.000001088 41 1 -0.000001237 -0.000000571 -0.000000829 42 1 -0.000000794 0.000000917 -0.000000056 43 1 0.000000124 0.000001910 0.000001127 44 1 0.000001247 0.000001023 0.000000764 45 1 0.000000933 0.000000147 0.000000122 46 1 -0.000002073 0.000000749 -0.000000099 47 1 -0.000002093 0.000001943 0.000000852 48 1 -0.000002057 0.000001545 0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003186 RMS 0.000001183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001648 RMS 0.000000299 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 DE= 1.63D-10 DEPred=-1.32D-11 R=-1.23D+01 Trust test=-1.23D+01 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00015 0.00223 0.00358 0.00411 0.00657 Eigenvalues --- 0.00751 0.00818 0.00905 0.01243 0.01474 Eigenvalues --- 0.01552 0.01687 0.01775 0.01835 0.01910 Eigenvalues --- 0.02003 0.02070 0.02095 0.02135 0.02177 Eigenvalues --- 0.02198 0.02232 0.02240 0.02282 0.02317 Eigenvalues --- 0.02383 0.02457 0.02534 0.02630 0.02767 Eigenvalues --- 0.03116 0.03390 0.03714 0.04056 0.04435 Eigenvalues --- 0.04804 0.04996 0.05112 0.05248 0.05445 Eigenvalues --- 0.05620 0.05803 0.06052 0.06504 0.06915 Eigenvalues --- 0.07499 0.08106 0.08463 0.08969 0.10602 Eigenvalues --- 0.11422 0.13197 0.13436 0.14129 0.14471 Eigenvalues --- 0.14692 0.14953 0.15111 0.15280 0.15649 Eigenvalues --- 0.15749 0.15950 0.16033 0.16353 0.16667 Eigenvalues --- 0.17684 0.17969 0.19023 0.19811 0.20065 Eigenvalues --- 0.20820 0.21327 0.21390 0.21705 0.22125 Eigenvalues --- 0.22461 0.22784 0.23040 0.23304 0.23528 Eigenvalues --- 0.24607 0.24714 0.25611 0.26567 0.26928 Eigenvalues --- 0.27755 0.28505 0.29635 0.29667 0.30386 Eigenvalues --- 0.31182 0.32323 0.33224 0.33699 0.34311 Eigenvalues --- 0.34386 0.34482 0.34711 0.34853 0.35146 Eigenvalues --- 0.35447 0.35485 0.35514 0.35585 0.35739 Eigenvalues --- 0.35794 0.36013 0.36267 0.36356 0.37114 Eigenvalues --- 0.37382 0.38047 0.39079 0.40558 0.41286 Eigenvalues --- 0.42086 0.42550 0.42751 0.43909 0.44032 Eigenvalues --- 0.45018 0.45264 0.45879 0.46886 0.48012 Eigenvalues --- 0.48581 0.48988 0.49197 0.49627 0.50265 Eigenvalues --- 0.50832 0.51515 0.52769 0.54030 0.59003 Eigenvalues --- 0.60390 0.66348 1.25925 En-DIIS/RFO-DIIS IScMMF= 0 using points: 182 181 180 179 178 RFO step: Lambda=-4.55353780D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.07997 0.54615 0.26354 0.02847 0.08187 Iteration 1 RMS(Cart)= 0.00002531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46220 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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0.00000 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.085710D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992885 7.927659 6.677173 2 9 0 -2.007169 10.812302 2.835674 3 9 0 2.411838 9.469643 -0.000275 4 8 0 1.072995 8.393474 4.471035 5 7 0 1.117285 11.169583 5.084513 6 7 0 2.151582 10.906436 5.915085 7 7 0 2.699962 12.550499 4.462615 8 7 0 -0.511353 7.358189 6.486197 9 7 0 3.789768 4.281971 11.978683 10 6 0 3.071499 11.759064 5.503607 11 6 0 1.464407 12.145051 4.227300 12 6 0 -0.104905 10.396127 5.145245 13 6 0 -0.064502 9.169025 4.193345 14 6 0 -1.365179 8.319393 4.372100 15 6 0 -1.373685 7.104177 3.433487 16 6 0 -1.499341 7.859274 5.800302 17 6 0 -2.209242 7.235670 8.040493 18 6 0 -0.890920 7.007128 7.765303 19 6 0 2.997852 4.744326 11.268499 20 6 0 0.109712 6.429034 8.681391 21 6 0 -0.108382 6.398519 10.064209 22 6 0 0.832829 5.843686 10.916366 23 6 0 2.017529 5.316256 10.389659 24 6 0 2.251314 5.349016 9.010579 25 6 0 1.300640 5.902669 8.167360 26 6 0 0.062362 9.652422 2.751273 27 6 0 1.187875 9.325559 1.997011 28 6 0 1.313092 9.799810 0.701445 29 6 0 0.352719 10.600376 0.105741 30 6 0 -0.775808 10.932634 0.846842 31 6 0 -0.899413 10.457763 2.141265 32 1 0 4.042475 11.816355 5.974910 33 1 0 0.795158 12.524399 3.468594 34 1 0 0.904901 7.946745 5.320361 35 1 0 -2.219809 8.956948 4.135781 36 1 0 -2.757754 7.022052 8.945713 37 1 0 -1.011565 6.825649 10.485807 38 1 0 0.658238 5.825530 11.985920 39 1 0 3.170050 4.940535 8.605506 40 1 0 1.475479 5.924354 7.098209 41 1 0 1.961233 8.705584 2.430001 42 1 0 0.485192 10.953940 -0.909483 43 1 0 -1.559174 11.555894 0.432581 44 1 0 -0.946184 11.045199 4.900575 45 1 0 -0.210394 10.061415 6.177538 46 1 0 -0.494463 6.482333 3.614616 47 1 0 -2.270251 6.502757 3.599897 48 1 0 -1.364974 7.426581 2.389912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904071 0.000000 3 F 8.727946 5.419683 0.000000 4 O 4.649237 4.244119 4.789912 0.000000 5 N 5.471757 3.866153 5.515500 2.843431 0.000000 6 N 5.993282 5.175601 6.092913 3.092509 1.352356 7 N 7.660510 5.274974 5.430660 4.464073 2.190560 8 N 2.553188 5.243537 7.421429 2.764571 4.375375 9 N 9.348873 12.642955 13.126540 8.980539 10.104996 10 C 7.268677 5.814387 5.997443 4.048138 2.083766 11 C 6.607248 3.970477 5.091937 3.779807 1.344190 12 C 4.096409 3.020915 5.802477 2.419220 1.447643 13 C 4.035569 2.884023 4.879454 1.404454 2.488581 14 C 2.848902 2.997891 5.891230 2.441304 3.846263 15 C 3.717718 3.809052 5.631726 2.953817 5.045626 16 C 1.733277 4.215126 7.178949 2.944356 4.279864 17 C 1.718019 6.318487 9.539338 4.985441 5.939636 18 C 2.539618 6.326658 8.790699 4.078127 5.342804 19 C 8.191631 11.531831 12.233450 7.951533 9.113844 20 C 3.986085 7.607012 9.482426 4.744895 6.035357 21 C 4.704322 8.679781 10.820220 6.054676 7.004476 22 C 6.078634 9.902036 11.610938 6.935517 7.902949 23 C 6.760638 10.171893 11.196286 6.737323 7.950877 24 C 6.292520 9.279635 9.909634 5.591478 7.111893 25 C 4.975500 7.966993 8.981554 4.463042 6.105567 26 C 5.265171 2.373900 3.622770 2.358795 2.976349 27 C 6.429369 3.622440 2.346912 2.646276 3.596955 28 C 7.599717 4.074826 1.344865 4.030538 4.596293 29 C 7.843480 3.614764 2.351545 4.944189 5.069194 30 C 6.923731 2.342260 3.608190 4.795850 4.647344 31 C 5.599867 1.354631 4.065336 3.685039 3.638196 32 H 8.069164 6.889203 6.623358 4.774470 3.125357 33 H 6.765668 3.344384 4.896758 4.259885 2.133187 34 H 4.127231 4.781761 5.735786 0.974257 3.238428 35 H 2.848816 2.275485 6.230727 3.357447 4.114856 36 H 2.453913 7.229243 10.618196 6.047990 6.864897 37 H 4.432353 8.683845 11.343205 6.555985 7.250913 38 H 6.777348 10.756361 12.650042 7.952350 8.740655 39 H 7.114994 9.724824 9.754341 5.780508 7.443942 40 H 4.914955 7.361391 7.989638 3.627753 5.629894 41 H 6.571675 4.511214 2.587097 2.247710 3.718868 42 H 8.877654 4.500903 2.596490 5.987610 6.031089 43 H 7.363052 2.555090 4.506522 5.765269 5.380812 44 H 4.130900 2.333184 6.146301 3.360541 2.075382 45 H 3.541865 3.867853 6.737333 2.709477 2.045842 46 H 4.208365 4.652276 5.517069 2.615882 5.169976 47 H 3.467300 4.384680 6.609508 3.938399 5.954725 48 H 4.613218 3.474799 4.914407 3.348081 5.237610 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472969 6.431758 0.000000 9 N 9.128768 11.227088 7.624313 0.000000 10 C 1.320051 1.359439 5.759341 9.917128 0.000000 11 C 2.203406 1.321498 5.649805 11.283584 2.088226 12 C 2.438197 3.602025 3.345507 9.962291 3.474991 13 C 3.300609 4.375973 2.955668 9.967456 4.273125 14 C 4.630465 5.868204 2.474336 10.036650 5.726758 15 C 5.748305 6.878672 3.182323 10.375281 6.761142 16 C 4.756849 6.436703 1.302942 8.885052 6.015727 17 C 6.083476 8.071488 2.305141 7.760270 7.401562 18 C 5.280599 7.384521 1.379647 6.862061 6.587635 19 C 8.206511 10.360750 6.482069 1.159854 9.079976 20 C 5.645247 7.872725 2.463316 5.387469 6.876024 21 C 6.530236 8.781317 3.726328 4.831206 7.723094 22 C 7.237635 9.493073 4.871031 3.508697 8.324740 23 C 7.161696 9.377091 5.079542 2.595298 8.154393 24 C 6.362150 8.529164 4.247542 3.509282 7.352570 25 C 5.552885 7.738015 2.868478 4.832039 6.672997 26 C 3.993382 4.276035 4.420669 11.308421 4.590010 27 C 4.333499 4.331957 5.187554 11.482221 4.665427 28 C 5.395344 4.861697 6.538613 12.796740 5.476444 29 C 6.089176 5.319293 7.208926 13.881724 6.153965 30 C 5.852981 5.269941 6.681985 13.747497 6.096738 31 C 4.873561 4.766939 5.351298 12.526117 5.363476 32 H 2.099287 2.151359 6.393278 9.637224 1.080834 33 H 3.231564 2.148729 6.123939 12.219939 3.147816 34 H 3.266142 5.015229 1.926485 8.129346 4.388793 35 H 5.106416 6.101195 3.316520 10.930760 6.141722 36 H 6.955194 8.969312 3.347913 7.718613 8.262419 37 H 6.895638 9.100999 4.065795 5.634871 8.113711 38 H 8.056099 10.295338 5.827859 3.491290 9.113235 39 H 6.623263 8.677331 4.887662 3.492288 7.491584 40 H 5.165079 7.235435 2.525459 5.645562 6.255708 41 H 4.126233 4.411419 4.937801 10.681255 4.472526 42 H 7.025230 6.026080 8.283635 14.884227 6.961677 43 H 6.652019 5.947323 7.440761 14.657203 6.870205 44 H 3.262613 3.968894 4.036993 10.875206 4.124928 45 H 2.522275 4.196030 2.737385 9.113536 3.755931 46 H 5.645034 6.909855 3.002230 9.651623 6.642911 47 H 6.656207 7.875435 3.486577 10.576378 7.732216 48 H 6.074736 6.861074 4.184842 11.331569 6.938862 11 12 13 14 15 11 C 0.000000 12 C 2.522717 0.000000 13 C 3.345960 1.553553 0.000000 14 C 4.760586 2.549287 1.563837 0.000000 15 C 5.839120 3.921333 2.560262 1.535518 0.000000 16 C 5.442980 2.968026 2.521215 1.506477 2.487524 17 C 7.220677 4.774850 4.810231 3.917143 4.684010 18 C 6.668080 4.355208 4.256248 3.668895 4.359714 19 C 10.329602 8.891805 8.888970 8.909404 9.277211 20 C 7.372040 5.318666 5.261222 4.931404 5.495159 21 C 8.340612 6.338540 6.491894 6.137541 6.787151 22 C 9.211390 7.410122 7.553946 7.334016 7.902596 23 C 9.214828 7.603531 7.587686 7.528118 7.942626 24 C 8.347759 6.779816 6.569720 6.589207 6.879329 25 C 7.383646 5.594631 5.322169 5.229832 5.568230 26 C 3.218320 2.512405 1.526217 2.538093 3.003532 27 C 3.605579 3.567741 2.533147 3.629256 3.682335 28 C 4.237299 4.702517 3.806444 4.778961 4.685004 29 C 4.539727 5.064359 4.351016 5.133796 5.126185 30 C 4.232731 4.383402 3.849072 4.427621 4.658892 31 C 3.575770 3.107883 2.562997 3.125090 3.625095 32 H 3.131871 4.461631 5.200922 6.636299 7.615657 33 H 1.080478 2.854963 3.538759 4.813050 5.838144 34 H 4.374197 2.655154 1.924545 2.488238 3.076064 35 H 4.872969 2.750104 2.166480 1.092115 2.154507 36 H 8.144642 5.732848 5.869251 4.953817 5.683927 37 H 8.578775 6.487831 6.781107 6.303470 7.067101 38 H 10.039046 8.262420 8.510320 8.263403 8.883004 39 H 8.601334 7.243080 6.914450 7.064468 7.216415 40 H 6.851228 5.129175 4.619271 4.608386 4.789562 41 H 3.912423 3.807809 2.725392 3.871163 3.833167 42 H 5.363222 6.108936 5.433870 6.185453 6.094054 43 H 4.887642 5.066474 4.698354 5.102193 5.371930 44 H 2.733848 1.090371 2.190335 2.807999 4.226909 45 H 3.309067 1.090316 2.180520 2.761843 4.198609 46 H 6.023200 4.220470 2.781745 2.169497 1.092030 47 H 6.795350 4.715416 3.510910 2.171548 1.092350 48 H 5.800462 4.242386 2.824838 2.173979 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431316 0.000000 18 C 2.226557 1.365992 0.000000 19 C 7.734909 6.613671 5.702211 0.000000 20 C 3.596569 2.537510 1.474678 4.227615 0.000000 21 C 4.716935 3.034775 2.503546 3.719591 1.400244 22 C 5.972916 4.411628 3.775462 2.453552 2.420877 23 C 6.316447 5.202722 4.266775 1.435444 2.792171 24 C 5.538473 4.939341 3.764795 2.453807 2.421004 25 C 4.155858 3.756629 2.486849 3.720128 1.399856 26 C 3.866637 6.243135 5.748637 10.259126 6.749724 27 C 4.882228 7.240975 6.555128 10.498772 7.364321 28 C 6.137899 8.534827 7.909161 11.834651 8.745844 29 C 6.585726 8.991395 8.551429 12.880109 9.539439 30 C 5.874165 8.214067 7.955372 12.694353 9.080017 31 C 4.527761 6.848243 6.598239 11.451570 7.747402 32 H 6.811806 8.020803 7.118466 8.895332 7.198256 33 H 5.697805 7.609162 7.193389 11.234764 8.049631 34 H 2.453238 4.195549 3.175782 7.072219 3.772571 35 H 2.120046 4.267281 4.329107 9.790089 5.699086 36 H 3.489721 1.079778 2.208769 6.611382 2.940051 37 H 4.822889 2.753562 2.729218 4.584751 2.161130 38 H 6.859528 5.077138 4.648621 2.675349 3.403677 39 H 6.179920 5.875684 4.633381 2.675758 3.403976 40 H 3.778628 4.023011 2.686495 4.593627 2.150926 41 H 4.904156 7.143608 6.283707 9.740903 6.905844 42 H 7.650919 10.059204 9.629274 13.898778 10.611344 43 H 6.517746 8.773099 8.654862 13.586062 9.854579 44 H 3.356428 5.095774 4.951337 9.788099 6.059576 45 H 2.579364 3.930755 3.508958 8.030079 4.423340 46 H 2.771817 4.805868 4.202474 8.590626 5.102947 47 H 2.697448 4.501087 4.416735 9.468498 5.611706 48 H 3.440355 5.716495 5.412532 10.249783 6.538540 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399685 0.000000 24 C 2.789222 2.426689 1.399138 0.000000 25 C 2.414384 2.789151 2.407576 1.386121 0.000000 26 C 8.006003 9.042613 8.998331 7.905045 6.702834 27 C 8.679144 9.581461 9.338060 8.132278 7.057060 28 C 10.062342 10.964770 10.698596 9.472673 8.421861 29 C 10.818470 11.820584 11.681287 10.510832 9.378523 30 C 10.293858 11.396509 11.419798 10.343446 9.121522 31 C 8.937351 10.064431 10.147889 9.122164 7.867842 32 H 7.956440 8.390029 8.114289 7.365462 6.877221 33 H 9.046819 10.005131 10.067405 9.182599 8.135184 34 H 5.091939 5.978572 5.818521 4.709431 3.527075 35 H 6.793375 8.061472 8.385741 7.534704 6.162451 36 H 2.942618 4.261961 5.272386 5.281479 4.281287 37 H 1.084400 2.133407 3.385694 3.873386 3.401968 38 H 2.146857 1.083862 2.157565 3.408462 3.872988 39 H 3.873196 3.408571 2.157005 1.083982 2.147642 40 H 3.395675 3.872703 3.390758 2.142450 1.083569 41 H 8.239356 9.026746 8.651408 7.392882 6.419501 42 H 11.896475 12.887446 12.720147 11.530048 10.419663 43 H 11.021415 12.176237 12.282886 11.252876 9.998214 44 H 6.996904 8.149256 8.469617 7.717683 6.493513 45 H 5.341669 6.429156 6.724741 6.024354 4.851576 46 H 6.461682 7.448834 7.319224 6.159555 4.928070 47 H 6.817029 7.974598 8.117494 7.145009 5.828644 48 H 7.844156 8.946302 8.938162 7.824772 6.542684 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825201 2.428898 1.384949 0.000000 30 C 2.443016 2.785970 2.380742 1.390395 0.000000 31 C 1.394881 2.378964 2.720508 2.394061 1.384309 32 H 5.560193 5.493313 6.270998 7.038469 7.091819 33 H 3.049556 3.542932 3.917749 3.899538 3.446046 34 H 3.196783 3.609135 4.993481 5.876982 5.634952 35 H 2.758414 4.040114 4.998646 5.055687 4.099463 36 H 7.296780 8.316165 9.604982 10.031178 9.209369 37 H 8.304636 9.118484 10.487297 11.129042 10.480102 38 H 10.013935 10.597596 11.981783 12.807464 12.337669 39 H 8.132137 8.174941 9.462294 10.593259 10.567493 40 H 5.898411 6.137845 7.480917 8.486482 8.320502 41 H 2.146027 1.081634 2.146002 3.402901 3.867498 42 H 3.908180 3.404864 2.147679 1.083161 2.162233 43 H 3.410119 3.868865 3.377282 2.162215 1.083387 44 H 2.752543 3.992751 4.928287 4.987529 4.058873 45 H 3.461353 4.469166 5.690082 6.121624 5.430933 46 H 3.332399 3.678429 4.770689 5.476148 5.248325 47 H 4.010191 4.743004 5.666738 5.989956 5.425540 48 H 2.668753 3.205858 3.956661 4.270934 3.875641 31 32 33 34 35 31 C 0.000000 32 H 6.400380 0.000000 33 H 2.984017 4.162693 0.000000 34 H 4.434796 5.024608 4.939231 0.000000 35 H 2.823825 7.125644 4.718249 3.491067 0.000000 36 H 7.845894 8.834825 8.538023 5.235769 5.212356 37 H 9.101440 8.414194 9.218529 5.622413 6.806256 38 H 10.990956 9.136482 10.836902 6.999291 8.928248 39 H 9.422672 7.413370 9.462714 4.996036 8.072211 40 H 7.124831 6.524335 7.562906 2.752521 5.623856 41 H 3.367016 5.155080 4.125744 3.169520 4.522608 42 H 3.386796 7.796980 4.661543 6.930392 6.062978 43 H 2.135597 7.884397 3.962103 6.556525 4.572160 44 H 2.821535 5.160969 2.696456 3.633614 2.562776 45 H 4.113799 4.605189 3.796814 2.539776 3.070239 46 H 4.258967 7.389627 6.179888 2.648073 3.061397 47 H 4.432705 8.586356 6.758265 3.889304 2.512522 48 H 3.076791 7.833443 5.640699 3.743052 2.474031 36 37 38 39 40 36 H 0.000000 37 H 2.336587 0.000000 38 H 4.726894 2.457401 0.000000 39 H 6.291845 4.957327 4.303442 0.000000 40 H 4.747470 4.298086 4.956548 2.472127 0.000000 41 H 8.219344 8.790204 10.065193 7.333054 5.455581 42 H 11.095104 12.212113 13.878832 11.571712 9.507920 43 H 9.719348 11.123958 13.085627 11.529320 9.238721 44 H 5.985870 7.000263 8.945459 8.242379 6.075945 45 H 4.836276 5.447315 7.241171 6.598927 4.561259 46 H 5.816732 6.899168 8.475780 6.380812 4.040721 47 H 5.393058 7.007447 8.908427 7.556026 5.157832 48 H 6.714314 8.125856 9.936807 8.085819 5.700256 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950477 2.518515 0.000000 44 H 4.475557 5.984475 4.538671 0.000000 45 H 4.538532 7.176789 6.087463 1.771963 0.000000 46 H 3.518039 6.436030 6.082761 4.762089 4.411246 47 H 4.911879 6.909414 6.005973 4.907004 4.852967 48 H 3.563861 5.172174 4.573848 4.424163 4.756209 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774625 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319166 0.0729734 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4774186804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4349626041 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000040 0.000004 -0.000001 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3663 3573. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000408 0.000001651 0.000000980 2 9 0.000000446 0.000001746 0.000000815 3 9 -0.000001750 -0.000000827 -0.000000862 4 8 -0.000001557 -0.000000812 0.000000873 5 7 0.000004211 -0.000000275 0.000000667 6 7 0.000000362 -0.000001016 -0.000002089 7 7 0.000002738 -0.000002037 -0.000001648 8 7 0.000000760 -0.000000114 0.000001069 9 7 0.000000391 -0.000003764 -0.000001317 10 6 0.000002570 -0.000001873 0.000001426 11 6 -0.000001190 -0.000000234 0.000000008 12 6 0.000000519 0.000001721 0.000001177 13 6 0.000001882 0.000000704 -0.000000206 14 6 -0.000001566 0.000000320 -0.000000331 15 6 -0.000001152 0.000002602 0.000000678 16 6 -0.000001553 0.000001635 -0.000000088 17 6 -0.000000233 0.000001453 0.000000888 18 6 -0.000000408 0.000000618 0.000000241 19 6 -0.000000669 -0.000001364 -0.000002513 20 6 0.000000167 -0.000000607 -0.000000274 21 6 -0.000000136 -0.000000407 0.000000516 22 6 0.000000487 -0.000000790 -0.000000408 23 6 0.000000208 -0.000002510 -0.000000205 24 6 -0.000000553 -0.000002299 -0.000001455 25 6 -0.000000085 -0.000000398 -0.000001284 26 6 -0.000000510 0.000000578 -0.000000864 27 6 -0.000001857 -0.000000319 0.000000344 28 6 0.000000302 0.000000091 0.000000349 29 6 -0.000001673 0.000001848 0.000000220 30 6 -0.000000356 0.000001165 0.000001287 31 6 0.000000274 0.000000975 0.000000871 32 1 0.000002660 -0.000002232 -0.000001001 33 1 0.000002345 -0.000000286 0.000000671 34 1 -0.000000189 -0.000000044 -0.000001587 35 1 -0.000000535 0.000002063 0.000000987 36 1 0.000000487 0.000001290 0.000001032 37 1 0.000001408 -0.000000102 -0.000000027 38 1 0.000001087 -0.000001136 -0.000000515 39 1 -0.000001123 -0.000001979 -0.000001554 40 1 -0.000001201 -0.000000956 -0.000000684 41 1 -0.000000845 -0.000000519 -0.000000668 42 1 -0.000001091 0.000000773 0.000000372 43 1 0.000000030 0.000001675 0.000000946 44 1 0.000001441 0.000000667 0.000000843 45 1 0.000001068 -0.000000386 0.000000465 46 1 -0.000001744 0.000000458 0.000000074 47 1 -0.000002200 0.000001852 0.000000937 48 1 -0.000002074 0.000001403 0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004211 RMS 0.000001274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001675 RMS 0.000000373 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 DE= 5.32D-11 DEPred=-8.09D-11 R=-6.58D-01 Trust test=-6.58D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00149 0.00213 0.00293 0.00390 0.00669 Eigenvalues --- 0.00749 0.00812 0.01090 0.01236 0.01496 Eigenvalues --- 0.01634 0.01727 0.01807 0.01878 0.01985 Eigenvalues --- 0.02010 0.02062 0.02117 0.02166 0.02178 Eigenvalues --- 0.02198 0.02240 0.02250 0.02273 0.02332 Eigenvalues --- 0.02357 0.02408 0.02636 0.02659 0.02753 Eigenvalues --- 0.03147 0.03508 0.03686 0.04346 0.04784 Eigenvalues --- 0.04869 0.05052 0.05257 0.05411 0.05505 Eigenvalues --- 0.05757 0.06052 0.06178 0.06496 0.07279 Eigenvalues --- 0.07926 0.08327 0.08383 0.08758 0.10191 Eigenvalues --- 0.11135 0.13220 0.13770 0.14258 0.14616 Eigenvalues --- 0.14686 0.14974 0.15221 0.15274 0.15657 Eigenvalues --- 0.15746 0.15886 0.16033 0.16353 0.16611 Eigenvalues --- 0.17368 0.18022 0.18664 0.19365 0.20144 Eigenvalues --- 0.20734 0.21290 0.21440 0.21711 0.22328 Eigenvalues --- 0.22456 0.22858 0.23089 0.23248 0.23645 Eigenvalues --- 0.24551 0.24912 0.25946 0.26832 0.27052 Eigenvalues --- 0.28127 0.28716 0.29271 0.30390 0.30526 Eigenvalues --- 0.31219 0.32413 0.33072 0.33900 0.34226 Eigenvalues --- 0.34328 0.34509 0.34758 0.35072 0.35198 Eigenvalues --- 0.35441 0.35476 0.35489 0.35596 0.35711 Eigenvalues --- 0.35742 0.35987 0.36172 0.36551 0.36938 Eigenvalues --- 0.37409 0.38304 0.39062 0.39952 0.41316 Eigenvalues --- 0.42027 0.42487 0.42612 0.43732 0.43986 Eigenvalues --- 0.44347 0.45225 0.46017 0.46970 0.47713 Eigenvalues --- 0.48114 0.48748 0.49286 0.49732 0.50234 Eigenvalues --- 0.50996 0.51660 0.52156 0.54582 0.58980 Eigenvalues --- 0.60470 0.65985 1.26532 En-DIIS/RFO-DIIS IScMMF= 0 using points: 183 182 181 180 179 RFO step: Lambda=-8.04106851D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06756 0.10314 0.34319 0.46189 0.02422 Iteration 1 RMS(Cart)= 0.00001925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 -0.00001 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46220 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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-0.00001 3.10870 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00001 0.00000 0.00001 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00238 0.00000 0.00001 0.00000 0.00001 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14042 0.00000 -0.00001 0.00000 -0.00001 -3.14043 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14020 0.00000 0.00000 0.00001 0.00001 3.14021 D117 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14115 0.00000 0.00001 0.00000 0.00001 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 -0.00001 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 -0.00001 0.00000 -0.00001 -0.00873 D124 -3.13977 0.00000 0.00000 -0.00001 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.277118D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927636 6.677166 2 9 0 -2.007177 10.812292 2.835666 3 9 0 2.411853 9.469661 -0.000261 4 8 0 1.072980 8.393456 4.471030 5 7 0 1.117292 11.169563 5.084519 6 7 0 2.151588 10.906411 5.915087 7 7 0 2.699975 12.550466 4.462613 8 7 0 -0.511364 7.358190 6.486197 9 7 0 3.789787 4.282006 11.978677 10 6 0 3.071509 11.759035 5.503610 11 6 0 1.464415 12.145029 4.227304 12 6 0 -0.104903 10.396115 5.145251 13 6 0 -0.064508 9.169017 4.193343 14 6 0 -1.365194 8.319392 4.372097 15 6 0 -1.373706 7.104181 3.433481 16 6 0 -1.499356 7.859267 5.800299 17 6 0 -2.209255 7.235655 8.040490 18 6 0 -0.890930 7.007125 7.765302 19 6 0 2.997870 4.744360 11.268494 20 6 0 0.109709 6.429040 8.681390 21 6 0 -0.108383 6.398521 10.064210 22 6 0 0.832836 5.843700 10.916366 23 6 0 2.017540 5.316279 10.389656 24 6 0 2.251322 5.349042 9.010576 25 6 0 1.300643 5.902689 8.167357 26 6 0 0.062359 9.652419 2.751272 27 6 0 1.187878 9.325563 1.997017 28 6 0 1.313107 9.799828 0.701458 29 6 0 0.352736 10.600398 0.105754 30 6 0 -0.775798 10.932645 0.846847 31 6 0 -0.899413 10.457764 2.141265 32 1 0 4.042487 11.816322 5.974909 33 1 0 0.795169 12.524377 3.468597 34 1 0 0.904882 7.946720 5.320350 35 1 0 -2.219821 8.956953 4.135783 36 1 0 -2.757766 7.022030 8.945708 37 1 0 -1.011570 6.825642 10.485807 38 1 0 0.658248 5.825543 11.985920 39 1 0 3.170062 4.940574 8.605501 40 1 0 1.475480 5.924378 7.098207 41 1 0 1.961236 8.705587 2.430007 42 1 0 0.485212 10.953968 -0.909469 43 1 0 -1.559165 11.555900 0.432580 44 1 0 -0.946179 11.045194 4.900585 45 1 0 -0.210393 10.061392 6.177540 46 1 0 -0.494478 6.482339 3.614594 47 1 0 -2.270266 6.502756 3.599902 48 1 0 -1.365014 7.426587 2.389906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904082 0.000000 3 F 8.727958 5.419683 0.000000 4 O 4.649238 4.244120 4.789911 0.000000 5 N 5.471773 3.866173 5.515483 2.843432 0.000000 6 N 5.993298 5.175618 6.092892 3.092513 1.352353 7 N 7.660525 5.274987 5.430619 4.464070 2.190559 8 N 2.553187 5.243535 7.421432 2.764565 4.375362 9 N 9.348876 12.642946 13.126516 8.980524 10.104953 10 C 7.268694 5.814404 5.997414 4.048142 2.083765 11 C 6.607260 3.970490 5.091909 3.779805 1.344189 12 C 4.096424 3.020932 5.802471 2.419220 1.447644 13 C 4.035578 2.884025 4.879454 1.404452 2.488581 14 C 2.848903 2.997884 5.891240 2.441304 3.846265 15 C 3.717710 3.809036 5.631743 2.953813 5.045625 16 C 1.733276 4.215126 7.178957 2.944355 4.279866 17 C 1.718019 6.318494 9.539345 4.985440 5.939639 18 C 2.539618 6.326659 8.790702 4.078123 5.342794 19 C 8.191634 11.531821 12.233427 7.951517 9.113800 20 C 3.986087 7.607010 9.482422 4.744887 6.035335 21 C 4.704327 8.679783 10.820216 6.054671 7.004458 22 C 6.078640 9.902035 11.610928 6.935508 7.902922 23 C 6.760642 10.171886 11.196269 6.737310 7.950840 24 C 6.292521 9.279624 9.909615 5.591460 7.111850 25 C 4.975500 7.966982 8.981541 4.463024 6.105528 26 C 5.265181 2.373901 3.622770 2.358795 2.976349 27 C 6.429379 3.622440 2.346913 2.646274 3.596941 28 C 7.599730 4.074826 1.344865 4.030536 4.596275 29 C 7.843495 3.614762 2.351546 4.944187 5.069182 30 C 6.923745 2.342259 3.608190 4.795849 4.647342 31 C 5.599879 1.354631 4.065336 3.685038 3.638201 32 H 8.069184 6.889220 6.623326 4.774477 3.125357 33 H 6.765679 3.344395 4.896727 4.259878 2.133187 34 H 4.127230 4.781762 5.735784 0.974256 3.238434 35 H 2.848820 2.275479 6.230741 3.357449 4.114860 36 H 2.453914 7.229253 10.618203 6.047989 6.864903 37 H 4.432359 8.683851 11.343204 6.555984 7.250904 38 H 6.777356 10.756362 12.650031 7.952342 8.740630 39 H 7.114993 9.724807 9.754315 5.780484 7.443889 40 H 4.914951 7.361376 7.989623 3.627728 5.629849 41 H 6.571684 4.511215 2.587097 2.247710 3.718851 42 H 8.877668 4.500900 2.596492 5.987609 6.031078 43 H 7.363067 2.555090 4.506520 5.765268 5.380820 44 H 4.130917 2.333206 6.146298 3.360541 2.075383 45 H 3.541876 3.867868 6.737325 2.709471 2.045846 46 H 4.208366 4.652255 5.517067 2.615870 5.169966 47 H 3.467281 4.384675 6.609534 3.938389 5.954723 48 H 4.613206 3.474776 4.914446 3.348093 5.237619 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472958 6.431744 0.000000 9 N 9.128721 11.227037 7.624312 0.000000 10 C 1.320052 1.359440 5.759331 9.917075 0.000000 11 C 2.203405 1.321499 5.649790 11.283540 2.088229 12 C 2.438196 3.602023 3.345495 9.962262 3.474991 13 C 3.300610 4.375966 2.955665 9.967442 4.273125 14 C 4.630468 5.868201 2.474340 10.036652 5.726761 15 C 5.748305 6.878663 3.182331 10.375293 6.761141 16 C 4.756853 6.436703 1.302944 8.885054 6.015731 17 C 6.083481 8.071491 2.305141 7.760275 7.401567 18 C 5.280591 7.384510 1.379648 6.862063 6.587626 19 C 8.206463 10.360698 6.482067 1.159855 9.079922 20 C 5.645224 7.872701 2.463316 5.387470 6.876001 21 C 6.530218 8.781298 3.726330 4.831206 7.723075 22 C 7.237606 9.493043 4.871031 3.508697 8.324709 23 C 7.161655 9.377048 5.079542 2.595297 8.154348 24 C 6.362103 8.529114 4.247540 3.509282 7.352519 25 C 5.552842 7.737972 2.868475 4.832040 6.672953 26 C 3.993382 4.276024 4.420668 11.308406 4.590008 27 C 4.333485 4.331928 5.187554 11.482201 4.665409 28 C 5.395323 4.861656 6.538616 12.796718 5.476416 29 C 6.089160 5.319260 7.208928 13.881704 6.153943 30 C 5.852977 5.269925 6.681985 13.747480 6.096731 31 C 4.873564 4.766934 5.351297 12.526103 5.363478 32 H 2.099290 2.151359 6.393271 9.637168 1.080834 33 H 3.231563 2.148729 6.123923 12.219897 3.147817 34 H 3.266153 5.015233 1.926478 8.129337 4.388804 35 H 5.106420 6.101193 3.316522 10.930760 6.141725 36 H 6.955202 8.969320 3.347913 7.718619 8.262428 37 H 6.895630 9.100992 4.065795 5.634872 8.113703 38 H 8.056072 10.295310 5.827860 3.491289 9.113205 39 H 6.623203 8.677267 4.887659 3.492289 7.491518 40 H 5.165030 7.235385 2.525454 5.645564 6.255658 41 H 4.126214 4.411385 4.937803 10.681234 4.472503 42 H 7.025214 6.026047 8.283638 14.884206 6.961655 43 H 6.652023 5.947319 7.440762 14.657188 6.870207 44 H 3.262612 3.968893 4.036983 10.875177 4.124927 45 H 2.522279 4.196035 2.737363 9.113503 3.755936 46 H 5.645028 6.909836 3.002250 9.651646 6.642903 47 H 6.656204 7.875428 3.486574 10.576381 7.732214 48 H 6.074748 6.861078 4.184853 11.331588 6.938875 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345954 1.553554 0.000000 14 C 4.760582 2.549290 1.563840 0.000000 15 C 5.839112 3.921332 2.560260 1.535516 0.000000 16 C 5.442978 2.968027 2.521218 1.506478 2.487523 17 C 7.220678 4.774853 4.810236 3.917146 4.684011 18 C 6.668068 4.355200 4.256248 3.668899 4.359721 19 C 10.329557 8.891775 8.888955 8.909404 9.277223 20 C 7.372018 5.318649 5.261216 4.931408 5.495170 21 C 8.340594 6.338527 6.491891 6.137546 6.787162 22 C 9.211362 7.410102 7.553939 7.334020 7.902608 23 C 9.214790 7.603505 7.587675 7.528120 7.942639 24 C 8.347716 6.779785 6.569704 6.589208 6.879341 25 C 7.383606 5.594602 5.322154 5.229832 5.568241 26 C 3.218312 2.512408 1.526218 2.538098 3.003532 27 C 3.605557 3.567736 2.533145 3.629264 3.682347 28 C 4.237270 4.702511 3.806443 4.778972 4.685021 29 C 4.539702 5.064355 4.351015 5.133805 5.126197 30 C 4.232720 4.383405 3.849071 4.427625 4.658895 31 C 3.575766 3.107890 2.562998 3.125091 3.625092 32 H 3.131873 4.461633 5.200925 6.636304 7.615659 33 H 1.080477 2.854959 3.538749 4.813042 5.838130 34 H 4.374200 2.655158 1.924545 2.488235 3.076054 35 H 4.872966 2.750108 2.166485 1.092115 2.154507 36 H 8.144647 5.732854 5.869256 4.953820 5.683927 37 H 8.578766 6.487824 6.781109 6.303475 7.067109 38 H 10.039020 8.262402 8.510315 8.263408 8.883016 39 H 8.601279 7.243042 6.914428 7.064465 7.216427 40 H 6.851182 5.129140 4.619251 4.608384 4.789573 41 H 3.912399 3.807803 2.725391 3.871174 3.833183 42 H 5.363199 6.108933 5.433869 6.185461 6.094066 43 H 4.887642 5.066482 4.698355 5.102195 5.371926 44 H 2.733845 1.090371 2.190336 2.808000 4.226908 45 H 3.309070 1.090316 2.180517 2.761839 4.198601 46 H 6.023182 4.220464 2.781737 2.169498 1.092031 47 H 6.795345 4.715416 3.510909 2.171545 1.092350 48 H 5.800465 4.242393 2.824847 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734911 6.613676 5.702212 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716939 3.034781 2.503548 3.719591 1.400245 22 C 5.972919 4.411634 3.775464 2.453551 2.420878 23 C 6.316450 5.202728 4.266777 1.435442 2.792172 24 C 5.538474 4.939344 3.764796 2.453807 2.421005 25 C 4.155858 3.756631 2.486849 3.720128 1.399857 26 C 3.866641 6.243141 5.748638 10.259110 6.749720 27 C 4.882234 7.240980 6.555129 10.498752 7.364315 28 C 6.137908 8.534835 7.909164 11.834629 8.745839 29 C 6.585734 8.991404 8.551433 12.880089 9.539436 30 C 5.874170 8.214075 7.955374 12.694336 9.080014 31 C 4.527764 6.848250 6.598240 11.451555 7.747398 32 H 6.811813 8.020811 7.118461 8.895275 7.198235 33 H 5.697800 7.609162 7.193377 11.234721 8.049609 34 H 2.453234 4.195548 3.175779 7.072208 3.772565 35 H 2.120047 4.267285 4.329110 9.790088 5.699088 36 H 3.489722 1.079778 2.208768 6.611389 2.940053 37 H 4.822893 2.753568 2.729219 4.584751 2.161129 38 H 6.859534 5.077146 4.648624 2.675348 3.403678 39 H 6.179918 5.875686 4.633381 2.675758 3.403976 40 H 3.778625 4.023011 2.686495 4.593627 2.150926 41 H 4.904164 7.143613 6.283709 9.740882 6.905839 42 H 7.650926 10.059213 9.629278 13.898758 10.611341 43 H 6.517751 8.773108 8.654866 13.586047 9.854578 44 H 3.356429 5.095778 4.951329 9.788069 6.059560 45 H 2.579358 3.930753 3.508941 8.030044 4.423315 46 H 2.771825 4.805882 4.202494 8.590649 5.102970 47 H 2.697438 4.501076 4.416731 9.468501 5.611705 48 H 3.440355 5.716493 5.412540 10.249801 6.538554 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407578 1.386122 0.000000 26 C 8.006001 9.042606 8.998319 7.905030 6.702820 27 C 8.679140 9.581451 9.338045 8.132260 7.057045 28 C 10.062338 10.964760 10.698581 9.472655 8.421847 29 C 10.818468 11.820576 11.681273 10.510815 9.378510 30 C 10.293857 11.396503 11.419786 10.343430 9.121509 31 C 8.937350 10.064426 10.147878 9.122149 7.867829 32 H 7.956423 8.389998 8.114244 7.365410 6.877179 33 H 9.046802 10.005105 10.067369 9.182557 8.135146 34 H 5.091938 5.978568 5.818513 4.709416 3.527058 35 H 6.793378 8.061474 8.385742 7.534703 6.162450 36 H 2.942624 4.261968 5.272392 5.281482 4.281289 37 H 1.084400 2.133407 3.385695 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147641 40 H 3.395675 3.872704 3.390760 2.142451 1.083569 41 H 8.239352 9.026736 8.651392 7.392864 6.419486 42 H 11.896473 12.887438 12.720133 11.530032 10.419651 43 H 11.021416 12.176233 12.282876 11.252862 9.998203 44 H 6.996891 8.149236 8.469592 7.717654 6.493486 45 H 5.341650 6.429131 6.724708 6.024316 4.851537 46 H 6.461706 7.448858 7.319248 6.159578 4.928094 47 H 6.817028 7.974599 8.117497 7.145012 5.828646 48 H 7.844169 8.946317 8.938181 7.824791 6.542701 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390394 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384308 32 H 5.560191 5.493295 6.270969 7.038446 7.091811 33 H 3.049542 3.542905 3.917714 3.899507 3.446030 34 H 3.196782 3.609133 4.993478 5.876980 5.634950 35 H 2.758421 4.040125 4.998661 5.055699 4.099470 36 H 7.296786 8.316170 9.604990 10.031189 9.209379 37 H 8.304638 9.118483 10.487297 11.129044 10.480105 38 H 10.013930 10.597587 11.981773 12.807457 12.337663 39 H 8.132115 8.174915 9.462269 10.593236 10.567471 40 H 5.898393 6.137826 7.480901 8.486467 8.320486 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908179 3.404865 2.147681 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162212 1.083387 44 H 2.752547 3.992748 4.928283 4.987527 4.058877 45 H 3.461352 4.469159 5.690074 6.121620 5.430934 46 H 3.332386 3.678424 4.770687 5.476143 5.248312 47 H 4.010198 4.743021 5.666765 5.989982 5.425556 48 H 2.668765 3.205890 3.956698 4.270959 3.875648 31 32 33 34 35 31 C 0.000000 32 H 6.400382 0.000000 33 H 2.984009 4.162694 0.000000 34 H 4.434795 5.024623 4.939228 0.000000 35 H 2.823829 7.125649 4.718243 3.491066 0.000000 36 H 7.845903 8.834836 8.538028 5.235768 5.212360 37 H 9.101443 8.414189 9.218520 5.622415 6.806259 38 H 10.990952 9.136452 10.836878 6.999289 8.928251 39 H 9.422651 7.413302 9.462661 4.996015 8.072207 40 H 7.124814 6.524287 7.562861 2.752494 5.623853 41 H 3.367017 5.155056 4.125716 3.169518 4.522620 42 H 3.386795 7.796956 4.661514 6.930390 6.062989 43 H 2.135598 7.884398 3.962100 6.556524 4.572166 44 H 2.821544 5.160969 2.696454 3.633617 2.562779 45 H 4.113803 4.605196 3.796817 2.539774 3.070237 46 H 4.258952 7.389621 6.179864 2.648060 3.061399 47 H 4.432713 8.586355 6.758258 3.889285 2.512528 48 H 3.076790 7.833459 5.640693 3.743056 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336594 0.000000 38 H 4.726904 2.457404 0.000000 39 H 6.291847 4.957326 4.303442 0.000000 40 H 4.747470 4.298084 4.956549 2.472127 0.000000 41 H 8.219349 8.790203 10.065183 7.333028 5.455563 42 H 11.095114 12.212114 13.878824 11.571689 9.507906 43 H 9.719361 11.123963 13.085625 11.529300 9.238706 44 H 5.985877 7.000257 8.945441 8.242343 6.075914 45 H 4.836278 5.447304 7.241149 6.598882 4.561215 46 H 5.816745 6.899189 8.475805 6.380834 4.040744 47 H 5.393046 7.007443 8.908429 7.556031 5.157836 48 H 6.714311 8.125864 9.936822 8.085839 5.700275 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518510 0.000000 44 H 4.475553 5.984474 4.538683 0.000000 45 H 4.538522 7.176785 6.087471 1.771965 0.000000 46 H 3.518040 6.436024 6.082745 4.762084 4.411237 47 H 4.911897 6.909441 6.005985 4.907007 4.852956 48 H 3.563901 5.172197 4.573843 4.424166 4.756208 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319163 0.0729738 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4782994005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4358432738 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000031 -0.000005 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3662 3512. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3634 726. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000002114 0.000001299 2 9 0.000000358 0.000001956 0.000001473 3 9 -0.000001625 -0.000000404 -0.000000540 4 8 -0.000000464 -0.000000363 -0.000000646 5 7 0.000001015 -0.000000353 -0.000000189 6 7 0.000001949 -0.000001186 -0.000000203 7 7 0.000001631 -0.000001379 -0.000000265 8 7 -0.000000604 0.000000442 0.000000139 9 7 -0.000000327 -0.000002958 -0.000002128 10 6 0.000002309 -0.000001724 -0.000000649 11 6 0.000002375 -0.000000514 0.000000072 12 6 0.000001021 0.000000235 0.000000352 13 6 -0.000000274 0.000000408 0.000000390 14 6 -0.000000391 0.000001343 0.000000614 15 6 -0.000001848 0.000001082 0.000000550 16 6 0.000000162 0.000000936 0.000000747 17 6 0.000000098 0.000001259 0.000000879 18 6 0.000000224 0.000000421 -0.000000226 19 6 0.000000474 -0.000002897 -0.000001085 20 6 -0.000000058 -0.000000249 -0.000000146 21 6 0.000000630 -0.000000553 -0.000000252 22 6 0.000000334 -0.000000889 -0.000000545 23 6 -0.000000387 -0.000001633 -0.000001379 24 6 -0.000000687 -0.000001658 -0.000001417 25 6 -0.000000561 -0.000000858 -0.000000665 26 6 -0.000000337 0.000000744 0.000000370 27 6 -0.000000879 0.000000070 -0.000000231 28 6 -0.000001184 -0.000000164 -0.000000522 29 6 -0.000000699 0.000000575 0.000000367 30 6 -0.000000364 0.000001351 0.000000778 31 6 -0.000000008 0.000000927 0.000000611 32 1 0.000002258 -0.000002434 -0.000000978 33 1 0.000001701 -0.000000028 0.000000411 34 1 -0.000000518 -0.000000298 -0.000000053 35 1 -0.000000179 0.000001775 0.000001033 36 1 0.000000377 0.000001457 0.000000982 37 1 0.000000940 0.000000184 0.000000371 38 1 0.000000899 -0.000001177 -0.000000520 39 1 -0.000000960 -0.000002339 -0.000001601 40 1 -0.000001034 -0.000001060 -0.000000777 41 1 -0.000001120 -0.000000572 -0.000000571 42 1 -0.000000911 0.000000830 0.000000247 43 1 -0.000000098 0.000001984 0.000001251 44 1 0.000001333 0.000000810 0.000000888 45 1 0.000001281 0.000000400 0.000000484 46 1 -0.000002030 0.000000870 0.000000067 47 1 -0.000001972 0.000001918 0.000000691 48 1 -0.000001833 0.000001599 0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002958 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000535 RMS 0.000000116 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 DE= -2.91D-10 DEPred=-1.28D-10 R= 2.28D+00 Trust test= 2.28D+00 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00047 0.00181 0.00209 0.00267 0.00417 Eigenvalues --- 0.00801 0.00825 0.00999 0.01161 0.01327 Eigenvalues --- 0.01570 0.01673 0.01843 0.01858 0.01905 Eigenvalues --- 0.01966 0.01993 0.02085 0.02161 0.02188 Eigenvalues --- 0.02201 0.02236 0.02258 0.02303 0.02365 Eigenvalues --- 0.02422 0.02554 0.02676 0.02884 0.03095 Eigenvalues --- 0.03187 0.03412 0.03768 0.04143 0.04215 Eigenvalues --- 0.04509 0.04849 0.04960 0.05159 0.05391 Eigenvalues --- 0.05481 0.05558 0.05749 0.06533 0.07380 Eigenvalues --- 0.07630 0.07989 0.08802 0.08887 0.11006 Eigenvalues --- 0.11185 0.12540 0.13463 0.13640 0.14240 Eigenvalues --- 0.14621 0.14853 0.14975 0.15113 0.15486 Eigenvalues --- 0.15672 0.15816 0.15862 0.16012 0.16598 Eigenvalues --- 0.17286 0.17587 0.18653 0.18683 0.20044 Eigenvalues --- 0.20295 0.20537 0.21098 0.21613 0.21711 Eigenvalues --- 0.22326 0.22366 0.22856 0.23297 0.23750 Eigenvalues --- 0.24645 0.24933 0.25831 0.26043 0.26875 Eigenvalues --- 0.27401 0.28225 0.28446 0.29477 0.29995 Eigenvalues --- 0.31125 0.32682 0.33090 0.33763 0.33963 Eigenvalues --- 0.34329 0.34468 0.34610 0.34825 0.35024 Eigenvalues --- 0.35292 0.35437 0.35482 0.35554 0.35616 Eigenvalues --- 0.35770 0.35948 0.36041 0.36239 0.36821 Eigenvalues --- 0.37344 0.38549 0.38611 0.39410 0.40819 Eigenvalues --- 0.41182 0.42158 0.42669 0.43506 0.43816 Eigenvalues --- 0.44287 0.45143 0.46247 0.46787 0.47121 Eigenvalues --- 0.48280 0.48461 0.48908 0.50108 0.50703 Eigenvalues --- 0.50893 0.52289 0.54695 0.54850 0.59095 Eigenvalues --- 0.61009 0.64350 1.24831 En-DIIS/RFO-DIIS IScMMF= 0 using points: 184 183 182 181 180 RFO step: Lambda=-7.35773201D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.74000 0.20632 0.06852 -0.02316 0.00832 Iteration 1 RMS(Cart)= 0.00004322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55557 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86068 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00001 0.00001 2.11295 A5 2.25557 0.00000 0.00000 -0.00001 -0.00001 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 -0.00001 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00001 0.00001 2.14637 A41 2.15196 0.00000 0.00000 -0.00001 -0.00001 2.15195 A42 1.92595 0.00000 0.00000 -0.00001 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07646 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 -0.01465 D70 3.13764 0.00000 0.00000 0.00001 0.00001 3.13765 D71 3.10443 0.00000 0.00000 0.00000 0.00000 3.10443 D72 -0.02645 0.00000 0.00000 0.00000 0.00000 -0.02645 D73 2.83199 0.00000 0.00000 0.00000 0.00000 2.83199 D74 -0.30739 0.00000 0.00000 -0.00001 -0.00001 -0.30740 D75 -0.32080 0.00000 0.00000 0.00000 0.00000 -0.32080 D76 2.82300 0.00000 0.00000 0.00000 0.00000 2.82299 D77 3.13257 0.00000 0.00000 -0.00001 -0.00001 3.13256 D78 -0.02757 0.00000 0.00000 0.00000 0.00000 -0.02757 D79 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D80 3.11183 0.00000 0.00000 0.00000 0.00000 3.11183 D81 -3.13621 0.00000 0.00000 0.00001 0.00001 -3.13621 D82 -0.00112 0.00000 0.00000 0.00001 0.00001 -0.00111 D83 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D84 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13920 0.00000 0.00000 0.00001 0.00001 3.13921 D87 -3.11601 0.00000 0.00000 0.00000 0.00000 -3.11602 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00604 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13154 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14072 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10964 0.00000 0.00000 0.00001 0.00001 -3.10963 D102 0.02718 0.00000 0.00000 0.00001 0.00001 0.02719 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02217 0.00000 0.00000 -0.00001 0.00000 -0.02217 D106 3.10870 0.00000 0.00000 -0.00001 -0.00001 3.10869 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00001 0.00000 3.13919 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00240 0.00000 0.00000 0.00001 0.00001 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 -0.00001 -0.00001 -3.14044 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00001 0.00001 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D119 -3.14035 0.00000 0.00000 -0.00001 -0.00001 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 -0.00001 -0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 -0.00001 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.790531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992893 7.927684 6.677197 2 9 0 -2.007172 10.812282 2.835634 3 9 0 2.411882 9.469626 -0.000239 4 8 0 1.072981 8.393493 4.471068 5 7 0 1.117265 11.169596 5.084514 6 7 0 2.151551 10.906466 5.915099 7 7 0 2.699942 12.550512 4.462611 8 7 0 -0.511369 7.358202 6.486207 9 7 0 3.789790 4.281900 11.978602 10 6 0 3.071468 11.759096 5.503624 11 6 0 1.464387 12.145059 4.227295 12 6 0 -0.104931 10.396149 5.145240 13 6 0 -0.064514 9.169034 4.193353 14 6 0 -1.365191 8.319396 4.372107 15 6 0 -1.373678 7.104169 3.433512 16 6 0 -1.499358 7.859291 5.800316 17 6 0 -2.209246 7.235704 8.040521 18 6 0 -0.890929 7.007147 7.765316 19 6 0 2.997869 4.744291 11.268448 20 6 0 0.109710 6.429044 8.681391 21 6 0 -0.108362 6.398534 10.064214 22 6 0 0.832856 5.843686 10.916355 23 6 0 2.017539 5.316236 10.389626 24 6 0 2.251299 5.348992 9.010541 25 6 0 1.300623 5.902665 8.167338 26 6 0 0.062363 9.652412 2.751274 27 6 0 1.187889 9.325549 1.997033 28 6 0 1.313130 9.799802 0.701468 29 6 0 0.352762 10.600364 0.105747 30 6 0 -0.775778 10.932613 0.846826 31 6 0 -0.899402 10.457744 2.141246 32 1 0 4.042440 11.816398 5.974934 33 1 0 0.795151 12.524384 3.468569 34 1 0 0.904871 7.946748 5.320380 35 1 0 -2.219823 8.956943 4.135775 36 1 0 -2.757750 7.022089 8.945748 37 1 0 -1.011534 6.825675 10.485823 38 1 0 0.658285 5.825530 11.985912 39 1 0 3.170022 4.940499 8.605453 40 1 0 1.475442 5.924352 7.098185 41 1 0 1.961245 8.705581 2.430039 42 1 0 0.485243 10.953916 -0.909480 43 1 0 -1.559145 11.555857 0.432544 44 1 0 -0.946204 11.045220 4.900548 45 1 0 -0.210438 10.061447 6.177534 46 1 0 -0.494451 6.482335 3.614653 47 1 0 -2.270237 6.502739 3.599925 48 1 0 -1.364966 7.426555 2.389932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904097 0.000000 3 F 8.727962 5.419681 0.000000 4 O 4.649227 4.244117 4.789917 0.000000 5 N 5.471748 3.866167 5.515492 2.843418 0.000000 6 N 5.993266 5.175612 6.092906 3.092503 1.352352 7 N 7.660502 5.274980 5.430642 4.464065 2.190561 8 N 2.553184 5.243547 7.421421 2.764558 4.375376 9 N 9.348873 12.642964 13.126453 8.980496 10.105008 10 C 7.268663 5.814397 5.997436 4.048136 2.083764 11 C 6.607240 3.970483 5.091928 3.779797 1.344190 12 C 4.096405 3.020923 5.802478 2.419217 1.447643 13 C 4.035571 2.884023 4.879457 1.404451 2.488577 14 C 2.848911 2.997895 5.891241 2.441304 3.846265 15 C 3.717731 3.809052 5.631740 2.953814 5.045622 16 C 1.733275 4.215136 7.178956 2.944351 4.279861 17 C 1.718020 6.318513 9.539342 4.985427 5.939626 18 C 2.539615 6.326675 8.790689 4.078108 5.342801 19 C 8.191630 11.531839 12.233375 7.951493 9.113849 20 C 3.986083 7.607026 9.482396 4.744868 6.035356 21 C 4.704328 8.679806 10.820187 6.054645 7.004470 22 C 6.078640 9.902059 11.610891 6.935482 7.902947 23 C 6.760637 10.171904 11.196225 6.737287 7.950882 24 C 6.292511 9.279634 9.909570 5.591443 7.111902 25 C 4.975490 7.966990 8.981505 4.463010 6.105570 26 C 5.265182 2.373898 3.622772 2.358796 2.976353 27 C 6.429378 3.622436 2.346915 2.646277 3.596948 28 C 7.599737 4.074824 1.344866 4.030541 4.596280 29 C 7.843506 3.614759 2.351547 4.944191 5.069183 30 C 6.923758 2.342256 3.608189 4.795849 4.647340 31 C 5.599889 1.354631 4.065334 3.685037 3.638201 32 H 8.069150 6.889214 6.623349 4.774471 3.125356 33 H 6.765665 3.344386 4.896733 4.259866 2.133187 34 H 4.127212 4.781762 5.735785 0.974256 3.238440 35 H 2.848831 2.275494 6.230742 3.357448 4.114864 36 H 2.453918 7.229275 10.618202 6.047975 6.864887 37 H 4.432362 8.683877 11.343180 6.555954 7.250901 38 H 6.777360 10.756392 12.649995 7.952314 8.740652 39 H 7.114981 9.724813 9.754266 5.780475 7.443955 40 H 4.914935 7.361373 7.989588 3.627724 5.629898 41 H 6.571678 4.511212 2.587101 2.247712 3.718859 42 H 8.877679 4.500897 2.596493 5.987612 6.031081 43 H 7.363081 2.555087 4.506519 5.765267 5.380817 44 H 4.130914 2.333192 6.146296 3.360538 2.075384 45 H 3.541845 3.867856 6.737336 2.709476 2.045845 46 H 4.208375 4.652273 5.517075 2.615877 5.169964 47 H 3.467319 4.384690 6.609527 3.938394 5.954724 48 H 4.613232 3.474798 4.914432 3.348086 5.237614 6 7 8 9 10 6 N 0.000000 7 N 2.261269 0.000000 8 N 4.472973 6.431760 0.000000 9 N 9.128788 11.227102 7.624303 0.000000 10 C 1.320052 1.359440 5.759345 9.917145 0.000000 11 C 2.203404 1.321500 5.649805 11.283595 2.088227 12 C 2.438199 3.602023 3.345520 9.962315 3.474992 13 C 3.300609 4.375969 2.955668 9.967439 4.273126 14 C 4.630468 5.868205 2.474333 10.036631 5.726762 15 C 5.748302 6.878667 3.182303 10.375219 6.761141 16 C 4.756847 6.436701 1.302943 8.885046 6.015726 17 C 6.083458 8.071477 2.305143 7.760275 7.401544 18 C 5.280594 7.384517 1.379647 6.862061 6.587629 19 C 8.206522 10.360755 6.482060 1.159855 9.079983 20 C 5.645245 7.872723 2.463312 5.387468 6.876021 21 C 6.530223 8.781307 3.726327 4.831212 7.723077 22 C 7.237628 9.493067 4.871028 3.508704 8.324729 23 C 7.161705 9.377095 5.079535 2.595298 8.154399 24 C 6.362172 8.529175 4.247531 3.509277 7.352589 25 C 5.552899 7.738020 2.868467 4.832035 6.673009 26 C 3.993388 4.276036 4.420667 11.308390 4.590018 27 C 4.333496 4.331946 5.187545 11.482160 4.665426 28 C 5.395331 4.861671 6.538609 12.796672 5.476430 29 C 6.089164 5.319266 7.208926 13.881672 6.153950 30 C 5.852976 5.269926 6.681986 13.747466 6.096732 31 C 4.873564 4.766937 5.351301 12.526098 5.363479 32 H 2.099290 2.151359 6.393285 9.637246 1.080835 33 H 3.231561 2.148728 6.123935 12.219945 3.147814 34 H 3.266165 5.015245 1.926467 8.129316 4.388817 35 H 5.106423 6.101200 3.316523 10.930756 6.141729 36 H 6.955174 8.969301 3.347916 7.718622 8.262398 37 H 6.895613 9.100982 4.065793 5.634882 8.113683 38 H 8.056086 10.295329 5.827858 3.491300 9.113217 39 H 6.623296 8.677350 4.887650 3.492277 7.491616 40 H 5.165102 7.235443 2.525443 5.645558 6.255730 41 H 4.126228 4.411408 4.937788 10.681179 4.472524 42 H 7.025220 6.026058 8.283634 14.884169 6.961665 43 H 6.652021 5.947318 7.440765 14.657183 6.870206 44 H 3.262615 3.968888 4.037016 10.875246 4.124925 45 H 2.522285 4.196035 2.737403 9.113582 3.755938 46 H 5.645025 6.909844 3.002207 9.651542 6.642905 47 H 6.656204 7.875434 3.486554 10.576308 7.732216 48 H 6.074741 6.861079 4.184826 11.331503 6.938871 11 12 13 14 15 11 C 0.000000 12 C 2.522710 0.000000 13 C 3.345954 1.553555 0.000000 14 C 4.760586 2.549293 1.563841 0.000000 15 C 5.839115 3.921334 2.560261 1.535516 0.000000 16 C 5.442976 2.968030 2.521217 1.506478 2.487521 17 C 7.220667 4.774851 4.810233 3.917152 4.684016 18 C 6.668076 4.355217 4.256247 3.668894 4.359700 19 C 10.329606 8.891824 8.888954 8.909387 9.277158 20 C 7.372038 5.318679 5.261215 4.931398 5.495131 21 C 8.340606 6.338552 6.491888 6.137541 6.787132 22 C 9.211387 7.410137 7.553937 7.334012 7.902566 23 C 9.214832 7.603550 7.587674 7.528105 7.942580 24 C 8.347766 6.779835 6.569704 6.589186 6.879270 25 C 7.383647 5.594645 5.322154 5.229812 5.568178 26 C 3.218322 2.512411 1.526219 2.538098 3.003532 27 C 3.605572 3.567741 2.533147 3.629262 3.682340 28 C 4.237282 4.702514 3.806446 4.778975 4.685023 29 C 4.539708 5.064354 4.351017 5.133810 5.126207 30 C 4.232721 4.383400 3.849071 4.427631 4.658906 31 C 3.575769 3.107887 2.562997 3.125098 3.625101 32 H 3.131872 4.461635 5.200926 6.636306 7.615659 33 H 1.080477 2.854954 3.538744 4.813043 5.838131 34 H 4.374209 2.655172 1.924547 2.488226 3.076035 35 H 4.872973 2.750110 2.166485 1.092115 2.154508 36 H 8.144633 5.732851 5.869254 4.953828 5.683936 37 H 8.578764 6.487837 6.781103 6.303474 7.067092 38 H 10.039043 8.262436 8.510314 8.263404 8.882980 39 H 8.601345 7.243100 6.914431 7.064440 7.216345 40 H 6.851228 5.129185 4.619251 4.608355 4.789497 41 H 3.912417 3.807810 2.725392 3.871168 3.833169 42 H 5.363208 6.108932 5.433870 6.185465 6.094073 43 H 4.887641 5.066475 4.698354 5.102201 5.371939 44 H 2.733837 1.090371 2.190337 2.808010 4.226915 45 H 3.309065 1.090315 2.180520 2.761840 4.198604 46 H 6.023189 4.220469 2.781742 2.169497 1.092030 47 H 6.795350 4.715420 3.510912 2.171547 1.092351 48 H 5.800466 4.242393 2.824843 2.173978 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431321 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734904 6.613674 5.702210 0.000000 20 C 3.596568 2.537512 1.474678 4.227614 0.000000 21 C 4.716939 3.034781 2.503548 3.719593 1.400245 22 C 5.972918 4.411634 3.775463 2.453553 2.420878 23 C 6.316444 5.202726 4.266775 1.435443 2.792171 24 C 5.538464 4.939340 3.764792 2.453808 2.421003 25 C 4.155848 3.756628 2.486846 3.720128 1.399857 26 C 3.866641 6.243142 5.748635 10.259098 6.749713 27 C 4.882230 7.240976 6.555117 10.498719 7.364296 28 C 6.137909 8.534836 7.909156 11.834593 8.745822 29 C 6.585738 8.991411 8.551431 12.880065 9.539426 30 C 5.874175 8.214086 7.955378 12.694327 9.080012 31 C 4.527770 6.848261 6.598246 11.451554 7.747401 32 H 6.811807 8.020784 7.118461 8.895342 7.198253 33 H 5.697799 7.609158 7.193386 11.234764 8.049628 34 H 2.453223 4.195530 3.175761 7.072191 3.772545 35 H 2.120049 4.267297 4.329115 9.790086 5.699090 36 H 3.489727 1.079779 2.208770 6.611388 2.940054 37 H 4.822894 2.753568 2.729219 4.584755 2.161129 38 H 6.859535 5.077148 4.648625 2.675348 3.403678 39 H 6.179907 5.875681 4.633377 2.675757 3.403974 40 H 3.778610 4.023005 2.686489 4.593628 2.150925 41 H 4.904156 7.143601 6.283690 9.740836 6.905809 42 H 7.650929 10.059220 9.629275 13.898729 10.611329 43 H 6.517756 8.773122 8.654872 13.586045 9.854581 44 H 3.356443 5.095794 4.951361 9.788134 6.059605 45 H 2.579361 3.930748 3.508969 8.030117 4.423363 46 H 2.771816 4.805871 4.202455 8.590557 5.102909 47 H 2.697444 4.501094 4.416718 9.468438 5.611673 48 H 3.440354 5.716501 5.412519 10.249727 6.538513 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407637 1.399686 0.000000 24 C 2.789223 2.426691 1.399139 0.000000 25 C 2.414387 2.789154 2.407577 1.386120 0.000000 26 C 8.005996 9.042599 8.998308 7.905017 6.702809 27 C 8.679119 9.581426 9.338015 8.132229 7.057019 28 C 10.062320 10.964736 10.698549 9.472622 8.421820 29 C 10.818460 11.820564 11.681252 10.510790 9.378490 30 C 10.293860 11.396503 11.419778 10.343416 9.121497 31 C 8.937357 10.064432 10.147878 9.122142 7.867823 32 H 7.956420 8.390015 8.114298 7.365489 6.877240 33 H 9.046818 10.005132 10.067406 9.182596 8.135177 34 H 5.091912 5.978544 5.818494 4.709405 3.527048 35 H 6.793388 8.061482 8.385740 7.534693 6.162440 36 H 2.942626 4.261969 5.272391 5.281480 4.281288 37 H 1.084400 2.133409 3.385697 3.873387 3.401968 38 H 2.146859 1.083862 2.157564 3.408462 3.872991 39 H 3.873197 3.408572 2.157004 1.083981 2.147640 40 H 3.395676 3.872705 3.390760 2.142452 1.083569 41 H 8.239319 9.026698 8.651350 7.392823 6.419452 42 H 11.896464 12.887423 12.720109 11.530003 10.419627 43 H 11.021425 12.176241 12.282875 11.252853 9.998195 44 H 6.996936 8.149291 8.469652 7.717712 6.493537 45 H 5.341688 6.429183 6.724777 6.024393 4.851607 46 H 6.461650 7.448790 7.319162 6.159482 4.928007 47 H 6.817008 7.974565 8.117441 7.144942 5.828584 48 H 7.844137 8.946272 8.938114 7.824711 6.542632 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405794 1.385312 0.000000 29 C 2.825201 2.428899 1.384951 0.000000 30 C 2.443014 2.785968 2.380741 1.390393 0.000000 31 C 1.394878 2.378959 2.720505 2.394058 1.384307 32 H 5.560201 5.493313 6.270984 7.038453 7.091812 33 H 3.049544 3.542909 3.917716 3.899505 3.446025 34 H 3.196782 3.609132 4.993479 5.876981 5.634949 35 H 2.758422 4.040123 4.998663 5.055705 4.099478 36 H 7.296789 8.316167 9.604993 10.031199 9.209394 37 H 8.304634 9.118464 10.487282 11.129041 10.480113 38 H 10.013925 10.597562 11.981750 12.807448 12.337669 39 H 8.132101 8.174884 9.462232 10.593206 10.567452 40 H 5.898378 6.137800 7.480872 8.486441 8.320466 41 H 2.146027 1.081635 2.146003 3.402903 3.867496 42 H 3.908179 3.404866 2.147681 1.083161 2.162231 43 H 3.410117 3.868862 3.377279 2.162210 1.083386 44 H 2.752545 3.992746 4.928279 4.987518 4.058865 45 H 3.461356 4.469167 5.690080 6.121619 5.430928 46 H 3.332394 3.678428 4.770700 5.476162 5.248331 47 H 4.010196 4.743012 5.666763 5.989987 5.425564 48 H 2.668759 3.205873 3.956692 4.270966 3.875662 31 32 33 34 35 31 C 0.000000 32 H 6.400383 0.000000 33 H 2.984007 4.162691 0.000000 34 H 4.434794 5.024637 4.939231 0.000000 35 H 2.823838 7.125653 4.718249 3.491060 0.000000 36 H 7.845918 8.834801 8.538023 5.235749 5.212376 37 H 9.101454 8.414159 9.218527 5.622384 6.806275 38 H 10.990962 9.136458 10.836905 6.999263 8.928265 39 H 9.422641 7.413415 9.462711 4.996013 8.072191 40 H 7.124800 6.524368 7.562892 2.752495 5.623831 41 H 3.367013 5.155079 4.125722 3.169515 4.522615 42 H 3.386792 7.796967 4.661516 6.930391 6.062993 43 H 2.135597 7.884398 3.962095 6.556522 4.572173 44 H 2.821536 5.160968 2.696444 3.633630 2.562789 45 H 4.113799 4.605200 3.796809 2.539799 3.070235 46 H 4.258966 7.389623 6.179868 2.648039 3.061398 47 H 4.432720 8.586358 6.758259 3.889272 2.512527 48 H 3.076801 7.833454 5.640693 3.743031 2.474031 36 37 38 39 40 36 H 0.000000 37 H 2.336596 0.000000 38 H 4.726907 2.457408 0.000000 39 H 6.291844 4.957327 4.303442 0.000000 40 H 4.747466 4.298084 4.956550 2.472129 0.000000 41 H 8.219338 8.790171 10.065144 7.332989 5.455532 42 H 11.095125 12.212111 13.878813 11.571654 9.507877 43 H 9.719379 11.123979 13.085639 11.529285 9.238687 44 H 5.985893 7.000294 8.945498 8.242406 6.075958 45 H 4.836269 5.447323 7.241197 6.598970 4.561288 46 H 5.816737 6.899147 8.475740 6.380728 4.040646 47 H 5.393070 7.007439 8.908403 7.555946 5.157758 48 H 6.714324 8.125848 9.936783 8.085746 5.700191 41 42 43 44 45 41 H 0.000000 42 H 4.287888 0.000000 43 H 4.950475 2.518509 0.000000 44 H 4.475554 5.984464 4.538668 0.000000 45 H 4.538535 7.176785 6.087461 1.771964 0.000000 46 H 3.518035 6.436041 6.082764 4.762092 4.411242 47 H 4.911882 6.909442 6.005994 4.907017 4.852962 48 H 3.563873 5.172202 4.573861 4.424171 4.756208 46 47 48 46 H 0.000000 47 H 1.775965 0.000000 48 H 1.774624 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319154 0.0729736 0.0655468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4782840148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4358278943 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000048 0.000018 -0.000019 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3650 1033. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 3670 3471. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001186 0.000002972 0.000001218 2 9 0.000000170 0.000001543 0.000001436 3 9 -0.000002042 -0.000000114 0.000000007 4 8 0.000000204 -0.000000762 -0.000001538 5 7 -0.000000052 0.000001954 -0.000001149 6 7 0.000002279 -0.000001551 0.000000415 7 7 0.000000651 -0.000002312 0.000000792 8 7 -0.000000023 -0.000000088 0.000001009 9 7 -0.000000214 -0.000002392 -0.000001398 10 6 0.000003485 -0.000001448 -0.000000875 11 6 0.000003351 -0.000001226 -0.000000655 12 6 0.000001399 -0.000000067 -0.000000328 13 6 -0.000000965 -0.000000203 0.000000394 14 6 -0.000001012 0.000002249 0.000000761 15 6 -0.000002373 0.000000523 0.000000831 16 6 -0.000000265 0.000000365 0.000000306 17 6 0.000000396 0.000000576 -0.000000340 18 6 0.000000568 0.000001116 0.000000889 19 6 0.000000253 -0.000003994 -0.000002567 20 6 -0.000000106 -0.000000078 0.000000493 21 6 0.000000989 -0.000001522 -0.000000681 22 6 0.000000751 -0.000000874 -0.000001278 23 6 -0.000001188 -0.000000777 -0.000000657 24 6 0.000000037 -0.000001899 -0.000000384 25 6 -0.000001045 -0.000000740 -0.000000808 26 6 0.000001068 0.000000433 0.000001790 27 6 0.000000560 0.000000205 -0.000001646 28 6 -0.000001333 -0.000001084 0.000000321 29 6 0.000000606 -0.000000613 -0.000000055 30 6 -0.000001054 0.000001815 -0.000000172 31 6 -0.000002418 0.000002381 0.000001858 32 1 0.000002034 -0.000002507 -0.000000959 33 1 0.000000976 0.000000410 0.000000268 34 1 -0.000000613 -0.000000285 0.000000259 35 1 -0.000000267 0.000001906 0.000000950 36 1 0.000000574 0.000001727 0.000000185 37 1 0.000001187 0.000000166 0.000000529 38 1 0.000000859 -0.000000961 -0.000000400 39 1 -0.000000637 -0.000002256 -0.000001765 40 1 -0.000000959 -0.000001233 -0.000000599 41 1 -0.000001271 -0.000000461 -0.000000811 42 1 -0.000000753 0.000001249 0.000000133 43 1 -0.000000225 0.000002229 0.000001371 44 1 0.000001615 0.000000975 0.000000946 45 1 0.000001186 -0.000000348 0.000000929 46 1 -0.000001587 0.000000659 0.000000143 47 1 -0.000001642 0.000002394 0.000000828 48 1 -0.000001964 0.000001948 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003994 RMS 0.000001297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002049 RMS 0.000000476 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 DE= 1.95D-10 DEPred=-1.79D-11 R=-1.09D+01 Trust test=-1.09D+01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00193 0.00258 0.00334 0.00493 0.00662 Eigenvalues --- 0.00722 0.00842 0.00892 0.01164 0.01365 Eigenvalues --- 0.01426 0.01563 0.01676 0.01773 0.01908 Eigenvalues --- 0.01979 0.02012 0.02023 0.02068 0.02132 Eigenvalues --- 0.02169 0.02202 0.02230 0.02259 0.02275 Eigenvalues --- 0.02329 0.02456 0.02487 0.02577 0.02682 Eigenvalues --- 0.03074 0.03357 0.03627 0.04237 0.04691 Eigenvalues --- 0.04778 0.04941 0.05142 0.05308 0.05418 Eigenvalues --- 0.05514 0.05811 0.06111 0.06508 0.06836 Eigenvalues --- 0.07624 0.07980 0.08241 0.08717 0.10318 Eigenvalues --- 0.11225 0.12906 0.13140 0.13997 0.14194 Eigenvalues --- 0.14622 0.14752 0.15147 0.15156 0.15463 Eigenvalues --- 0.15749 0.15849 0.15967 0.16036 0.16652 Eigenvalues --- 0.17627 0.18183 0.18751 0.19217 0.19682 Eigenvalues --- 0.20052 0.20841 0.21264 0.21434 0.22075 Eigenvalues --- 0.22323 0.22618 0.22785 0.23060 0.23297 Eigenvalues --- 0.24371 0.24838 0.25143 0.26268 0.26617 Eigenvalues --- 0.26938 0.27432 0.29091 0.29432 0.29907 Eigenvalues --- 0.30457 0.31950 0.33043 0.33775 0.34130 Eigenvalues --- 0.34306 0.34437 0.34612 0.34918 0.35151 Eigenvalues --- 0.35298 0.35417 0.35451 0.35563 0.35650 Eigenvalues --- 0.35722 0.35940 0.36045 0.36243 0.36968 Eigenvalues --- 0.37375 0.37644 0.38745 0.39849 0.40153 Eigenvalues --- 0.41361 0.41672 0.42474 0.42736 0.44144 Eigenvalues --- 0.44608 0.45226 0.45857 0.46219 0.46716 Eigenvalues --- 0.48383 0.48443 0.48900 0.49504 0.49626 Eigenvalues --- 0.50469 0.51574 0.52264 0.53834 0.58139 Eigenvalues --- 0.60211 0.65336 1.25630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 185 184 183 182 181 RFO step: Lambda=-1.26692460D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04318 0.36816 0.20014 0.13200 0.25653 Iteration 1 RMS(Cart)= 0.00003563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55557 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00001 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86068 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11295 0.00000 -0.00001 0.00000 -0.00001 2.11294 A5 2.25557 0.00000 0.00001 0.00000 0.00001 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91355 0.00000 0.00000 0.00000 0.00000 1.91356 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0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.800329D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992893 7.927650 6.677169 2 9 0 -2.007179 10.812289 2.835665 3 9 0 2.411849 9.469660 -0.000265 4 8 0 1.072986 8.393465 4.471033 5 7 0 1.117289 11.169576 5.084514 6 7 0 2.151586 10.906430 5.915083 7 7 0 2.699966 12.550483 4.462603 8 7 0 -0.511358 7.358192 6.486199 9 7 0 3.789769 4.281973 11.978682 10 6 0 3.071505 11.759056 5.503602 11 6 0 1.464408 12.145039 4.227295 12 6 0 -0.104903 10.396123 5.145249 13 6 0 -0.064505 9.169023 4.193343 14 6 0 -1.365186 8.319393 4.372098 15 6 0 -1.373689 7.104178 3.433489 16 6 0 -1.499349 7.859274 5.800302 17 6 0 -2.209250 7.235665 8.040492 18 6 0 -0.890925 7.007130 7.765305 19 6 0 2.997858 4.744333 11.268497 20 6 0 0.109710 6.429038 8.681392 21 6 0 -0.108380 6.398523 10.064212 22 6 0 0.832834 5.843694 10.916368 23 6 0 2.017533 5.316261 10.389657 24 6 0 2.251313 5.349020 9.010577 25 6 0 1.300639 5.902677 8.167359 26 6 0 0.062360 9.652422 2.751272 27 6 0 1.187878 9.325566 1.997016 28 6 0 1.313103 9.799825 0.701454 29 6 0 0.352729 10.600391 0.105749 30 6 0 -0.775805 10.932638 0.846844 31 6 0 -0.899416 10.457760 2.141263 32 1 0 4.042482 11.816349 5.974902 33 1 0 0.795161 12.524382 3.468587 34 1 0 0.904888 7.946729 5.320353 35 1 0 -2.219816 8.956948 4.135779 36 1 0 -2.757762 7.022040 8.945710 37 1 0 -1.011561 6.825654 10.485811 38 1 0 0.658249 5.825541 11.985923 39 1 0 3.170050 4.940544 8.605501 40 1 0 1.475474 5.924361 7.098208 41 1 0 1.961238 8.705594 2.430008 42 1 0 0.485204 10.953961 -0.909473 43 1 0 -1.559173 11.555892 0.432577 44 1 0 -0.946183 11.045196 4.900584 45 1 0 -0.210389 10.061401 6.177540 46 1 0 -0.494458 6.482342 3.614608 47 1 0 -2.270247 6.502748 3.599910 48 1 0 -1.364995 7.426579 2.389912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904073 0.000000 3 F 8.727953 5.419683 0.000000 4 O 4.649236 4.244120 4.789911 0.000000 5 N 5.471767 3.866170 5.515485 2.843433 0.000000 6 N 5.993294 5.175616 6.092896 3.092515 1.352354 7 N 7.660518 5.274985 5.430623 4.464071 2.190558 8 N 2.553187 5.243535 7.421432 2.764568 4.375369 9 N 9.348877 12.642958 13.126535 8.980539 10.104987 10 C 7.268690 5.814403 5.997418 4.048145 2.083766 11 C 6.607253 3.970488 5.091911 3.779805 1.344189 12 C 4.096416 3.020931 5.802472 2.419220 1.447644 13 C 4.035574 2.884024 4.879453 1.404452 2.488581 14 C 2.848903 2.997884 5.891236 2.441303 3.846266 15 C 3.717713 3.809041 5.631738 2.953807 5.045623 16 C 1.733276 4.215123 7.178955 2.944355 4.279865 17 C 1.718019 6.318488 9.539343 4.985440 5.939640 18 C 2.539619 6.326658 8.790702 4.078125 5.342800 19 C 8.191635 11.531831 12.233442 7.951529 9.113831 20 C 3.986087 7.607012 9.482425 4.744892 6.035349 21 C 4.704328 8.679784 10.820219 6.054674 7.004470 22 C 6.078640 9.902038 11.610934 6.935514 7.902939 23 C 6.760642 10.171893 11.196280 6.737319 7.950866 24 C 6.292521 9.279633 9.909627 5.591472 7.111881 25 C 4.975500 7.966989 8.981550 4.463035 6.105553 26 C 5.265176 2.373901 3.622769 2.358795 2.976348 27 C 6.429375 3.622440 2.346912 2.646275 3.596943 28 C 7.599725 4.074827 1.344865 4.030537 4.596278 29 C 7.843488 3.614763 2.351546 4.944188 5.069183 30 C 6.923737 2.342259 3.608190 4.795849 4.647342 31 C 5.599871 1.354631 4.065336 3.685039 3.638201 32 H 8.069180 6.889219 6.623332 4.774480 3.125358 33 H 6.765671 3.344392 4.896727 4.259877 2.133187 34 H 4.127229 4.781761 5.735784 0.974256 3.238437 35 H 2.848819 2.275478 6.230735 3.357448 4.114862 36 H 2.453913 7.229247 10.618201 6.047989 6.864904 37 H 4.432361 8.683849 11.343205 6.555984 7.250908 38 H 6.777356 10.756364 12.650036 7.952347 8.740645 39 H 7.114993 9.724819 9.754331 5.780499 7.443925 40 H 4.914951 7.361384 7.989634 3.627743 5.629879 41 H 6.571682 4.511215 2.587097 2.247710 3.718852 42 H 8.877661 4.500901 2.596492 5.987610 6.031078 43 H 7.363058 2.555090 4.506521 5.765269 5.380818 44 H 4.130905 2.333205 6.146300 3.360541 2.075383 45 H 3.541871 3.867869 6.737326 2.709470 2.045846 46 H 4.208370 4.652260 5.517064 2.615862 5.169963 47 H 3.467288 4.384679 6.609527 3.938384 5.954723 48 H 4.613209 3.474784 4.914436 3.348086 5.237617 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472967 6.431752 0.000000 9 N 9.128762 11.227082 7.624316 0.000000 10 C 1.320052 1.359440 5.759340 9.917123 0.000000 11 C 2.203405 1.321499 5.649797 11.283577 2.088229 12 C 2.438196 3.602023 3.345500 9.962284 3.474992 13 C 3.300611 4.375966 2.955668 9.967456 4.273126 14 C 4.630470 5.868200 2.474339 10.036655 5.726762 15 C 5.748304 6.878662 3.182323 10.375281 6.761139 16 C 4.756854 6.436702 1.302944 8.885057 6.015732 17 C 6.083483 8.071492 2.305141 7.760274 7.401570 18 C 5.280600 7.384517 1.379647 6.862065 6.587636 19 C 8.206501 10.360738 6.482070 1.159855 9.079965 20 C 5.645242 7.872718 2.463316 5.387471 6.876021 21 C 6.530233 8.781312 3.726330 4.831206 7.723091 22 C 7.237627 9.493065 4.871032 3.508696 8.324733 23 C 7.161688 9.377081 5.079543 2.595298 8.154385 24 C 6.362140 8.529151 4.247541 3.509285 7.352560 25 C 5.552874 7.738001 2.868477 4.832042 6.672986 26 C 3.993382 4.276023 4.420670 11.308421 4.590008 27 C 4.333487 4.331930 5.187555 11.482217 4.665411 28 C 5.395327 4.861661 6.538617 12.796735 5.476421 29 C 6.089163 5.319263 7.208928 13.881721 6.153947 30 C 5.852978 5.269926 6.681985 13.747495 6.096733 31 C 4.873565 4.766934 5.351297 12.526117 5.363478 32 H 2.099290 2.151360 6.393281 9.637222 1.080835 33 H 3.231563 2.148728 6.123928 12.219930 3.147817 34 H 3.266158 5.015235 1.926481 8.129349 4.388808 35 H 5.106424 6.101194 3.316523 10.930766 6.141728 36 H 6.955206 8.969322 3.347913 7.718618 8.262432 37 H 6.895635 9.100996 4.065796 5.634869 8.113710 38 H 8.056090 10.295329 5.827861 3.491286 9.113226 39 H 6.623248 8.677313 4.887661 3.492294 7.491568 40 H 5.165067 7.235418 2.525456 5.645567 6.255696 41 H 4.126216 4.411386 4.937805 10.681251 4.472505 42 H 7.025216 6.026048 8.283638 14.884223 6.961657 43 H 6.652022 5.947317 7.440762 14.657203 6.870207 44 H 3.262612 3.968894 4.036984 10.875196 4.124929 45 H 2.522278 4.196034 2.737370 9.113523 3.755935 46 H 5.645023 6.909832 3.002239 9.651630 6.642898 47 H 6.656203 7.875427 3.486565 10.576363 7.732213 48 H 6.074745 6.861075 4.184846 11.331577 6.938872 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345953 1.553554 0.000000 14 C 4.760582 2.549290 1.563840 0.000000 15 C 5.839110 3.921332 2.560259 1.535516 0.000000 16 C 5.442976 2.968026 2.521217 1.506478 2.487522 17 C 7.220678 4.774851 4.810235 3.917145 4.684008 18 C 6.668074 4.355203 4.256249 3.668898 4.359714 19 C 10.329590 8.891795 8.888967 8.909407 9.277211 20 C 7.372032 5.318658 5.261221 4.931407 5.495160 21 C 8.340606 6.338534 6.491894 6.137546 6.787153 22 C 9.211380 7.410112 7.553945 7.334020 7.902597 23 C 9.214817 7.603522 7.587684 7.528121 7.942626 24 C 8.347747 6.779805 6.569716 6.589209 6.879326 25 C 7.383631 5.594618 5.322164 5.229833 5.568228 26 C 3.218310 2.512407 1.526217 2.538096 3.003533 27 C 3.605556 3.567737 2.533145 3.629261 3.682343 28 C 4.237272 4.702513 3.806443 4.778968 4.685016 29 C 4.539703 5.064357 4.351014 5.133801 5.126195 30 C 4.232720 4.383406 3.849071 4.427622 4.658895 31 C 3.575766 3.107890 2.562997 3.125089 3.625093 32 H 3.131874 4.461633 5.200926 6.636306 7.615658 33 H 1.080477 2.854960 3.538747 4.813041 5.838129 34 H 4.374202 2.655159 1.924545 2.488234 3.076047 35 H 4.872967 2.750111 2.166485 1.092115 2.154507 36 H 8.144647 5.732853 5.869255 4.953819 5.683924 37 H 8.578770 6.487825 6.781109 6.303475 7.067104 38 H 10.039036 8.262411 8.510319 8.263408 8.883007 39 H 8.601317 7.243066 6.914442 7.064467 7.216411 40 H 6.851211 5.129161 4.619264 4.608384 4.789558 41 H 3.912398 3.807803 2.725390 3.871171 3.833177 42 H 5.363198 6.108934 5.433868 6.185458 6.094065 43 H 4.887639 5.066482 4.698355 5.102193 5.371930 44 H 2.733847 1.090371 2.190336 2.807999 4.226908 45 H 3.309070 1.090316 2.180518 2.761841 4.198601 46 H 6.023178 4.220461 2.781735 2.169497 1.092031 47 H 6.795344 4.715416 3.510908 2.171545 1.092350 48 H 5.800462 4.242393 2.824844 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734913 6.613676 5.702214 0.000000 20 C 3.596572 2.537513 1.474679 4.227616 0.000000 21 C 4.716939 3.034782 2.503548 3.719592 1.400245 22 C 5.972920 4.411634 3.775464 2.453552 2.420878 23 C 6.316451 5.202728 4.266778 1.435443 2.792173 24 C 5.538475 4.939343 3.764797 2.453809 2.421005 25 C 4.155859 3.756630 2.486849 3.720130 1.399856 26 C 3.866639 6.243138 5.748638 10.259123 6.749724 27 C 4.882232 7.240979 6.555129 10.498765 7.364320 28 C 6.137905 8.534833 7.909164 11.834644 8.745843 29 C 6.585731 8.991400 8.551432 12.880103 9.539439 30 C 5.874166 8.214070 7.955373 12.694349 9.080016 31 C 4.527761 6.848246 6.598239 11.451567 7.747401 32 H 6.811815 8.020815 7.118471 8.895324 7.198256 33 H 5.697798 7.609161 7.193381 11.234751 8.049621 34 H 2.453234 4.195548 3.175780 7.072218 3.772569 35 H 2.120047 4.267285 4.329111 9.790093 5.699090 36 H 3.489721 1.079778 2.208769 6.611388 2.940053 37 H 4.822893 2.753570 2.729220 4.584750 2.161130 38 H 6.859534 5.077146 4.648625 2.675347 3.403678 39 H 6.179920 5.875685 4.633382 2.675760 3.403976 40 H 3.778627 4.023009 2.686494 4.593629 2.150926 41 H 4.904162 7.143612 6.283710 9.740896 6.905843 42 H 7.650923 10.059209 9.629277 13.898772 10.611344 43 H 6.517747 8.773103 8.654864 13.586059 9.854580 44 H 3.356425 5.095772 4.951328 9.788086 6.059565 45 H 2.579359 3.930753 3.508945 8.030063 4.423325 46 H 2.771823 4.805877 4.202484 8.590632 5.102956 47 H 2.697437 4.501073 4.416723 9.468483 5.611692 48 H 3.440353 5.716491 5.412534 10.249790 6.538544 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414384 2.789152 2.407577 1.386122 0.000000 26 C 8.006004 9.042611 8.998328 7.905041 6.702829 27 C 8.679143 9.581457 9.338055 8.132272 7.057054 28 C 10.062341 10.964766 10.698591 9.472667 8.421856 29 C 10.818470 11.820581 11.681282 10.510826 9.378518 30 C 10.293859 11.396507 11.419795 10.343441 9.121517 31 C 8.937352 10.064430 10.147887 9.122159 7.867837 32 H 7.956441 8.390025 8.114285 7.365456 6.877215 33 H 9.046812 10.005121 10.067393 9.182584 8.135167 34 H 5.091940 5.978572 5.818521 4.709427 3.527068 35 H 6.793381 8.061477 8.385745 7.534706 6.162452 36 H 2.942626 4.261969 5.272391 5.281481 4.281288 37 H 1.084399 2.133406 3.385694 3.873385 3.401967 38 H 2.146858 1.083863 2.157564 3.408462 3.872989 39 H 3.873196 3.408571 2.157005 1.083982 2.147642 40 H 3.395674 3.872704 3.390759 2.142451 1.083568 41 H 8.239355 9.026742 8.651402 7.392876 6.419496 42 H 11.896475 12.887443 12.720143 11.530043 10.419659 43 H 11.021417 12.176237 12.282884 11.252872 9.998210 44 H 6.996895 8.149244 8.469606 7.717670 6.493499 45 H 5.341658 6.429142 6.724725 6.024335 4.851554 46 H 6.461693 7.448843 7.319230 6.159558 4.928075 47 H 6.817018 7.974585 8.117479 7.144992 5.828627 48 H 7.844161 8.946307 8.938168 7.824777 6.542688 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384308 32 H 5.560192 5.493299 6.270975 7.038450 7.091813 33 H 3.049539 3.542904 3.917715 3.899507 3.446029 34 H 3.196783 3.609133 4.993479 5.876980 5.634950 35 H 2.758418 4.040120 4.998654 5.055693 4.099465 36 H 7.296784 8.316169 9.604988 10.031184 9.209374 37 H 8.304638 9.118483 10.487297 11.129043 10.480104 38 H 10.013934 10.597591 11.981778 12.807461 12.337667 39 H 8.132130 8.174931 9.462285 10.593250 10.567484 40 H 5.898405 6.137839 7.480912 8.486477 8.320496 41 H 2.146027 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147681 1.083161 2.162233 43 H 3.410119 3.868864 3.377282 2.162213 1.083387 44 H 2.752547 3.992750 4.928287 4.987531 4.058880 45 H 3.461353 4.469159 5.690076 6.121621 5.430936 46 H 3.332387 3.678422 4.770685 5.476143 5.248315 47 H 4.010198 4.743016 5.666759 5.989978 5.425555 48 H 2.668764 3.205882 3.956690 4.270955 3.875649 31 32 33 34 35 31 C 0.000000 32 H 6.400383 0.000000 33 H 2.984008 4.162694 0.000000 34 H 4.434795 5.024627 4.939229 0.000000 35 H 2.823825 7.125653 4.718243 3.491066 0.000000 36 H 7.845898 8.834841 8.538027 5.235769 5.212360 37 H 9.101442 8.414195 9.218524 5.622414 6.806262 38 H 10.990955 9.136475 10.836892 6.999292 8.928255 39 H 9.422664 7.413359 9.462694 4.996029 8.072210 40 H 7.124824 6.524328 7.562886 2.752510 5.623855 41 H 3.367017 5.155060 4.125714 3.169518 4.522616 42 H 3.386795 7.796959 4.661513 6.930390 6.062983 43 H 2.135598 7.884398 3.962097 6.556524 4.572161 44 H 2.821545 5.160970 2.696458 3.633616 2.562781 45 H 4.113804 4.605195 3.796818 2.539774 3.070244 46 H 4.258954 7.389617 6.179861 2.648050 3.061398 47 H 4.432713 8.586354 6.758257 3.889279 2.512527 48 H 3.076792 7.833456 5.640692 3.743048 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336599 0.000000 38 H 4.726906 2.457403 0.000000 39 H 6.291846 4.957326 4.303442 0.000000 40 H 4.747468 4.298084 4.956549 2.472128 0.000000 41 H 8.219349 8.790203 10.065187 7.333045 5.455577 42 H 11.095110 12.212114 13.878828 11.571703 9.507916 43 H 9.719354 11.123962 13.085628 11.529313 9.238715 44 H 5.985871 7.000255 8.945447 8.242364 6.075930 45 H 4.836279 5.447306 7.241157 6.598905 4.561235 46 H 5.816740 6.899180 8.475791 6.380813 4.040723 47 H 5.393043 7.007438 8.908417 7.556007 5.157814 48 H 6.714308 8.125860 9.936813 8.085824 5.700261 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475553 5.984476 4.538684 0.000000 45 H 4.538521 7.176787 6.087471 1.771965 0.000000 46 H 3.518036 6.436026 6.082750 4.762082 4.411233 47 H 4.911890 6.909439 6.005987 4.907008 4.852957 48 H 3.563891 5.172195 4.573848 4.424168 4.756209 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319166 0.0729735 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4777572468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4353011267 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000029 -0.000013 0.000015 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3635 726. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2267 859. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000125 0.000001937 0.000001307 2 9 0.000000407 0.000001859 0.000001362 3 9 -0.000001542 -0.000000523 -0.000000656 4 8 -0.000000354 -0.000000390 -0.000000234 5 7 0.000001646 -0.000000660 0.000000169 6 7 0.000001887 -0.000001117 -0.000000268 7 7 0.000002354 -0.000001408 -0.000000615 8 7 -0.000000497 0.000000739 -0.000000140 9 7 -0.000000241 -0.000003027 -0.000002239 10 6 0.000001554 -0.000001809 -0.000000534 11 6 0.000001902 -0.000000249 0.000000249 12 6 0.000001086 0.000000183 0.000000530 13 6 -0.000000199 0.000000303 0.000000488 14 6 -0.000000411 0.000001345 0.000000800 15 6 -0.000001684 0.000001235 0.000000363 16 6 0.000000113 0.000000758 0.000000641 17 6 0.000000338 0.000001196 0.000000967 18 6 -0.000000352 0.000000293 0.000000216 19 6 -0.000000005 -0.000002590 -0.000001477 20 6 -0.000000184 -0.000000278 -0.000000259 21 6 0.000000434 -0.000000239 -0.000000062 22 6 0.000000693 -0.000001164 -0.000000563 23 6 -0.000000118 -0.000001673 -0.000000954 24 6 -0.000000546 -0.000001681 -0.000001178 25 6 -0.000000410 -0.000001104 -0.000000800 26 6 -0.000000742 0.000000607 0.000000243 27 6 -0.000000731 -0.000000083 -0.000000304 28 6 -0.000001046 0.000000127 -0.000000289 29 6 -0.000001005 0.000000957 0.000000389 30 6 -0.000000108 0.000001317 0.000000710 31 6 0.000000102 0.000001137 0.000000650 32 1 0.000002250 -0.000002447 -0.000001052 33 1 0.000001634 0.000000019 0.000000282 34 1 -0.000000449 -0.000000181 -0.000000422 35 1 -0.000000311 0.000001891 0.000001075 36 1 0.000000446 0.000001516 0.000001096 37 1 0.000000797 0.000000148 0.000000253 38 1 0.000000863 -0.000001145 -0.000000564 39 1 -0.000001091 -0.000002283 -0.000001623 40 1 -0.000000987 -0.000000942 -0.000000847 41 1 -0.000001061 -0.000000631 -0.000000609 42 1 -0.000001015 0.000000732 0.000000317 43 1 -0.000000053 0.000001850 0.000001188 44 1 0.000001270 0.000000965 0.000000836 45 1 0.000001274 0.000000348 0.000000306 46 1 -0.000002082 0.000000814 0.000000025 47 1 -0.000002045 0.000001861 0.000000692 48 1 -0.000001909 0.000001485 0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003027 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000480 RMS 0.000000088 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 DE= -1.59D-10 DEPred=-1.80D-10 R= 8.82D-01 Trust test= 8.82D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00056 0.00119 0.00331 0.00396 0.00662 Eigenvalues --- 0.00893 0.00979 0.01119 0.01289 0.01398 Eigenvalues --- 0.01506 0.01749 0.01812 0.01943 0.01972 Eigenvalues --- 0.01993 0.02007 0.02086 0.02115 0.02185 Eigenvalues --- 0.02196 0.02211 0.02251 0.02328 0.02380 Eigenvalues --- 0.02459 0.02504 0.02747 0.02896 0.02930 Eigenvalues --- 0.03195 0.03550 0.03920 0.03956 0.04576 Eigenvalues --- 0.04860 0.05014 0.05237 0.05378 0.05412 Eigenvalues --- 0.05731 0.06044 0.06229 0.06303 0.06901 Eigenvalues --- 0.07522 0.08082 0.08585 0.09059 0.11269 Eigenvalues --- 0.11381 0.12510 0.13375 0.13552 0.14093 Eigenvalues --- 0.14375 0.14828 0.14918 0.15158 0.15358 Eigenvalues --- 0.15602 0.15839 0.15962 0.16035 0.16729 Eigenvalues --- 0.17489 0.17687 0.18543 0.18991 0.19860 Eigenvalues --- 0.20101 0.20909 0.21418 0.21640 0.22219 Eigenvalues --- 0.22307 0.22509 0.22636 0.23275 0.23701 Eigenvalues --- 0.24432 0.24918 0.25811 0.26688 0.26835 Eigenvalues --- 0.27415 0.27995 0.29645 0.30185 0.30737 Eigenvalues --- 0.31171 0.31730 0.33402 0.33517 0.33817 Eigenvalues --- 0.34188 0.34407 0.34574 0.34620 0.35176 Eigenvalues --- 0.35193 0.35395 0.35443 0.35519 0.35620 Eigenvalues --- 0.35718 0.35908 0.36047 0.36134 0.36436 Eigenvalues --- 0.37243 0.38291 0.38582 0.40024 0.40667 Eigenvalues --- 0.41740 0.41920 0.43192 0.43499 0.43883 Eigenvalues --- 0.44585 0.45153 0.45911 0.46396 0.47346 Eigenvalues --- 0.47677 0.48382 0.49188 0.49662 0.49869 Eigenvalues --- 0.51396 0.52264 0.52890 0.54101 0.57821 Eigenvalues --- 0.59911 0.65281 1.25334 En-DIIS/RFO-DIIS IScMMF= 0 using points: 186 185 184 183 182 RFO step: Lambda=-4.19605425D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.60915 0.07223 0.18809 0.06475 0.06578 Iteration 1 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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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 0.000008 0.000004 NO Predicted change in Energy=-5.728149D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992890 7.927661 6.677176 2 9 0 -2.007180 10.812285 2.835659 3 9 0 2.411858 9.469660 -0.000257 4 8 0 1.072986 8.393471 4.471038 5 7 0 1.117283 11.169581 5.084512 6 7 0 2.151579 10.906442 5.915085 7 7 0 2.699962 12.550483 4.462593 8 7 0 -0.511358 7.358193 6.486201 9 7 0 3.789767 4.281950 11.978672 10 6 0 3.071497 11.759064 5.503599 11 6 0 1.464404 12.145038 4.227286 12 6 0 -0.104908 10.396127 5.145249 13 6 0 -0.064507 9.169025 4.193345 14 6 0 -1.365187 8.319394 4.372100 15 6 0 -1.373688 7.104178 3.433490 16 6 0 -1.499348 7.859275 5.800304 17 6 0 -2.209246 7.235676 8.040499 18 6 0 -0.890923 7.007134 7.765308 19 6 0 2.997857 4.744317 11.268491 20 6 0 0.109712 6.429040 8.681394 21 6 0 -0.108379 6.398519 10.064214 22 6 0 0.832835 5.843686 10.916367 23 6 0 2.017533 5.316254 10.389656 24 6 0 2.251314 5.349019 9.010575 25 6 0 1.300641 5.902680 8.167359 26 6 0 0.062360 9.652422 2.751273 27 6 0 1.187882 9.325566 1.997020 28 6 0 1.313109 9.799823 0.701458 29 6 0 0.352734 10.600386 0.105749 30 6 0 -0.775802 10.932632 0.846840 31 6 0 -0.899415 10.457757 2.141260 32 1 0 4.042474 11.816360 5.974900 33 1 0 0.795157 12.524375 3.468574 34 1 0 0.904886 7.946736 5.320359 35 1 0 -2.219817 8.956948 4.135781 36 1 0 -2.757758 7.022056 8.945719 37 1 0 -1.011561 6.825647 10.485814 38 1 0 0.658249 5.825527 11.985922 39 1 0 3.170049 4.940541 8.605498 40 1 0 1.475476 5.924368 7.098209 41 1 0 1.961242 8.705596 2.430015 42 1 0 0.485210 10.953951 -0.909475 43 1 0 -1.559171 11.555882 0.432570 44 1 0 -0.946188 11.045199 4.900580 45 1 0 -0.210396 10.061409 6.177540 46 1 0 -0.494454 6.482345 3.614605 47 1 0 -2.270243 6.502746 3.599915 48 1 0 -1.365000 7.426581 2.389915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904073 0.000000 3 F 8.727954 5.419683 0.000000 4 O 4.649233 4.244119 4.789911 0.000000 5 N 5.471759 3.866170 5.515481 2.843431 0.000000 6 N 5.993286 5.175616 6.092894 3.092516 1.352354 7 N 7.660511 5.274982 5.430608 4.464065 2.190558 8 N 2.553187 5.243538 7.421430 2.764566 4.375373 9 N 9.348877 12.642965 13.126528 8.980539 10.105003 10 C 7.268681 5.814401 5.997411 4.048142 2.083765 11 C 6.607246 3.970485 5.091900 3.779799 1.344189 12 C 4.096409 3.020932 5.802472 2.419220 1.447643 13 C 4.035570 2.884025 4.879453 1.404452 2.488580 14 C 2.848903 2.997885 5.891238 2.441303 3.846265 15 C 3.717719 3.809038 5.631739 2.953810 5.045623 16 C 1.733277 4.215125 7.178954 2.944353 4.279865 17 C 1.718019 6.318491 9.539342 4.985437 5.939635 18 C 2.539618 6.326661 8.790699 4.078122 5.342801 19 C 8.191635 11.531838 12.233435 7.951529 9.113845 20 C 3.986087 7.607016 9.482421 4.744890 6.035353 21 C 4.704327 8.679791 10.820216 6.054673 7.004478 22 C 6.078640 9.902046 11.610930 6.935513 7.902949 23 C 6.760642 10.171899 11.196274 6.737319 7.950877 24 C 6.292520 9.279636 9.909619 5.591470 7.111888 25 C 4.975499 7.966990 8.981542 4.463032 6.105556 26 C 5.265175 2.373900 3.622770 2.358795 2.976347 27 C 6.429374 3.622440 2.346912 2.646274 3.596941 28 C 7.599725 4.074827 1.344865 4.030536 4.596275 29 C 7.843489 3.614762 2.351546 4.944187 5.069181 30 C 6.923738 2.342259 3.608190 4.795849 4.647341 31 C 5.599871 1.354631 4.065336 3.685038 3.638199 32 H 8.069171 6.889218 6.623324 4.774478 3.125357 33 H 6.765664 3.344388 4.896713 4.259870 2.133187 34 H 4.127223 4.781761 5.735784 0.974256 3.238437 35 H 2.848818 2.275479 6.230738 3.357448 4.114860 36 H 2.453913 7.229248 10.618200 6.047986 6.864898 37 H 4.432360 8.683859 11.343204 6.555984 7.250918 38 H 6.777356 10.756374 12.650033 7.952347 8.740657 39 H 7.114992 9.724820 9.754322 5.780498 7.443933 40 H 4.914950 7.361383 7.989626 3.627739 5.629879 41 H 6.571680 4.511215 2.587097 2.247709 3.718849 42 H 8.877662 4.500901 2.596492 5.987609 6.031077 43 H 7.363060 2.555090 4.506521 5.765268 5.380817 44 H 4.130899 2.333207 6.146300 3.360540 2.075383 45 H 3.541863 3.867870 6.737326 2.709471 2.045846 46 H 4.208380 4.652255 5.517058 2.615865 5.169962 47 H 3.467295 4.384680 6.609530 3.938385 5.954722 48 H 4.613211 3.474778 4.914443 3.348093 5.237618 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472972 6.431753 0.000000 9 N 9.128782 11.227100 7.624316 0.000000 10 C 1.320051 1.359440 5.759343 9.917143 0.000000 11 C 2.203405 1.321498 5.649799 11.283593 2.088229 12 C 2.438196 3.602022 3.345505 9.962296 3.474991 13 C 3.300612 4.375961 2.955668 9.967459 4.273124 14 C 4.630471 5.868197 2.474339 10.036655 5.726761 15 C 5.748306 6.878656 3.182323 10.375277 6.761138 16 C 4.756855 6.436700 1.302943 8.885056 6.015731 17 C 6.083477 8.071487 2.305141 7.760274 7.401564 18 C 5.280601 7.384517 1.379647 6.862065 6.587636 19 C 8.206517 10.360753 6.482070 1.159855 9.079982 20 C 5.645247 7.872721 2.463316 5.387471 6.876024 21 C 6.530241 8.781321 3.726331 4.831207 7.723099 22 C 7.237638 9.493076 4.871033 3.508697 8.324744 23 C 7.161700 9.377092 5.079544 2.595298 8.154397 24 C 6.362150 8.529157 4.247541 3.509284 7.352568 25 C 5.552879 7.738002 2.868475 4.832042 6.672989 26 C 3.993382 4.276016 4.420670 11.308423 4.590005 27 C 4.333487 4.331919 5.187554 11.482215 4.665407 28 C 5.395326 4.861648 6.538615 12.796731 5.476415 29 C 6.089162 5.319252 7.208927 13.881720 6.153942 30 C 5.852978 5.269918 6.681986 13.747497 6.096729 31 C 4.873564 4.766927 5.351299 12.526121 5.363475 32 H 2.099289 2.151360 6.393284 9.637245 1.080835 33 H 3.231564 2.148728 6.123928 12.219944 3.147817 34 H 3.266160 5.015232 1.926478 8.129350 4.388808 35 H 5.106422 6.101190 3.316523 10.930767 6.141726 36 H 6.955198 8.969316 3.347914 7.718618 8.262424 37 H 6.895644 9.101008 4.065798 5.634871 8.113719 38 H 8.056103 10.295344 5.827862 3.491288 9.113240 39 H 6.623261 8.677319 4.887660 3.492291 7.491579 40 H 5.165071 7.235416 2.525453 5.645565 6.255697 41 H 4.126216 4.411375 4.937802 10.681246 4.472500 42 H 7.025216 6.026039 8.283637 14.884221 6.961653 43 H 6.652022 5.947312 7.440763 14.657206 6.870204 44 H 3.262611 3.968894 4.036990 10.875210 4.124928 45 H 2.522278 4.196035 2.737376 9.113539 3.755935 46 H 5.645027 6.909825 3.002242 9.651628 6.642897 47 H 6.656205 7.875422 3.486561 10.576352 7.732211 48 H 6.074750 6.861070 4.184847 11.331575 6.938873 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345949 1.553555 0.000000 14 C 4.760579 2.549291 1.563840 0.000000 15 C 5.839105 3.921332 2.560259 1.535516 0.000000 16 C 5.442975 2.968026 2.521216 1.506478 2.487523 17 C 7.220674 4.774847 4.810233 3.917146 4.684013 18 C 6.668075 4.355204 4.256249 3.668898 4.359716 19 C 10.329604 8.891805 8.888970 8.909407 9.277208 20 C 7.372035 5.318662 5.261221 4.931407 5.495159 21 C 8.340614 6.338540 6.491896 6.137547 6.787153 22 C 9.211391 7.410121 7.553948 7.334021 7.902597 23 C 9.214827 7.603530 7.587687 7.528122 7.942625 24 C 8.347752 6.779810 6.569716 6.589207 6.879324 25 C 7.383633 5.594621 5.322163 5.229831 5.568226 26 C 3.218303 2.512408 1.526218 2.538097 3.003531 27 C 3.605548 3.567737 2.533145 3.629262 3.682343 28 C 4.237262 4.702513 3.806443 4.778970 4.685017 29 C 4.539695 5.064357 4.351014 5.133802 5.126194 30 C 4.232714 4.383406 3.849071 4.427623 4.658893 31 C 3.575760 3.107891 2.562997 3.125090 3.625091 32 H 3.131873 4.461632 5.200924 6.636305 7.615657 33 H 1.080477 2.854960 3.538741 4.813036 5.838121 34 H 4.374199 2.655158 1.924545 2.488232 3.076048 35 H 4.872964 2.750110 2.166484 1.092115 2.154508 36 H 8.144642 5.732847 5.869253 4.953819 5.683929 37 H 8.578782 6.487833 6.781113 6.303477 7.067105 38 H 10.039051 8.262421 8.510323 8.263410 8.883006 39 H 8.601323 7.243072 6.914443 7.064465 7.216407 40 H 6.851209 5.129161 4.619261 4.608381 4.789556 41 H 3.912390 3.807803 2.725391 3.871172 3.833179 42 H 5.363191 6.108935 5.433868 6.185458 6.094063 43 H 4.887635 5.066483 4.698355 5.102194 5.371926 44 H 2.733848 1.090371 2.190336 2.808000 4.226908 45 H 3.309072 1.090316 2.180519 2.761843 4.198604 46 H 6.023172 4.220463 2.781734 2.169498 1.092031 47 H 6.795340 4.715416 3.510909 2.171545 1.092350 48 H 5.800457 4.242394 2.824847 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734913 6.613676 5.702214 0.000000 20 C 3.596571 2.537513 1.474679 4.227617 0.000000 21 C 4.716940 3.034780 2.503549 3.719593 1.400245 22 C 5.972921 4.411634 3.775465 2.453552 2.420879 23 C 6.316451 5.202728 4.266778 1.435443 2.792174 24 C 5.538474 4.939343 3.764796 2.453808 2.421005 25 C 4.155857 3.756631 2.486849 3.720130 1.399856 26 C 3.866639 6.243138 5.748638 10.259124 6.749723 27 C 4.882231 7.240977 6.555128 10.498763 7.364317 28 C 6.137905 8.534832 7.909162 11.834640 8.745840 29 C 6.585731 8.991400 8.551431 12.880102 9.539438 30 C 5.874168 8.214072 7.955374 12.694351 9.080017 31 C 4.527762 6.848247 6.598241 11.451570 7.747402 32 H 6.811813 8.020809 7.118471 8.895343 7.198260 33 H 5.697796 7.609158 7.193382 11.234762 8.049623 34 H 2.453230 4.195544 3.175777 7.072219 3.772567 35 H 2.120047 4.267284 4.329111 9.790094 5.699090 36 H 3.489722 1.079778 2.208769 6.611389 2.940054 37 H 4.822895 2.753568 2.729220 4.584752 2.161129 38 H 6.859535 5.077145 4.648625 2.675348 3.403678 39 H 6.179918 5.875685 4.633381 2.675759 3.403976 40 H 3.778624 4.023010 2.686494 4.593628 2.150926 41 H 4.904160 7.143610 6.283706 9.740891 6.905839 42 H 7.650923 10.059210 9.629276 13.898769 10.611342 43 H 6.517749 8.773104 8.654866 13.586062 9.854581 44 H 3.356427 5.095770 4.951331 9.788099 6.059571 45 H 2.579360 3.930749 3.508948 8.030076 4.423331 46 H 2.771828 4.805888 4.202491 8.590631 5.102961 47 H 2.697437 4.501077 4.416721 9.468474 5.611688 48 H 3.440353 5.716494 5.412535 10.249789 6.538545 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407637 1.399685 0.000000 24 C 2.789221 2.426689 1.399139 0.000000 25 C 2.414384 2.789152 2.407578 1.386122 0.000000 26 C 8.006006 9.042614 8.998330 7.905040 6.702827 27 C 8.679142 9.581456 9.338053 8.132267 7.057049 28 C 10.062340 10.964764 10.698588 9.472662 8.421850 29 C 10.818471 11.820582 11.681281 10.510822 9.378514 30 C 10.293862 11.396511 11.419796 10.343439 9.121514 31 C 8.937356 10.064435 10.147890 9.122159 7.867836 32 H 7.956449 8.390037 8.114298 7.365466 6.877219 33 H 9.046820 10.005131 10.067402 9.182587 8.135167 34 H 5.091939 5.978572 5.818521 4.709427 3.527066 35 H 6.793383 8.061479 8.385746 7.534706 6.162451 36 H 2.942624 4.261968 5.272392 5.281482 4.281290 37 H 1.084400 2.133406 3.385694 3.873385 3.401966 38 H 2.146859 1.083862 2.157564 3.408461 3.872989 39 H 3.873195 3.408570 2.157005 1.083981 2.147641 40 H 3.395674 3.872703 3.390760 2.142451 1.083568 41 H 8.239352 9.026738 8.651398 7.392870 6.419490 42 H 11.896476 12.887443 12.720141 11.530038 10.419654 43 H 11.021422 12.176242 12.282887 11.252871 9.998208 44 H 6.996904 8.149255 8.469616 7.717677 6.493503 45 H 5.341666 6.429152 6.724736 6.024344 4.851560 46 H 6.461697 7.448847 7.319232 6.159559 4.928077 47 H 6.817014 7.974580 8.117473 7.144985 5.828622 48 H 7.844162 8.946308 8.938169 7.824777 6.542689 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443014 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394060 1.384308 32 H 5.560189 5.493294 6.270969 7.038445 7.091809 33 H 3.049529 3.542892 3.917702 3.899495 3.446019 34 H 3.196782 3.609132 4.993478 5.876979 5.634949 35 H 2.758420 4.040122 4.998657 5.055696 4.099468 36 H 7.296783 8.316167 9.604987 10.031184 9.209375 37 H 8.304642 9.118484 10.487299 11.129047 10.480110 38 H 10.013937 10.597591 11.981778 12.807463 12.337672 39 H 8.132128 8.174926 9.462278 10.593245 10.567482 40 H 5.898400 6.137832 7.480905 8.486470 8.320491 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147681 1.083161 2.162232 43 H 3.410118 3.868864 3.377282 2.162213 1.083387 44 H 2.752548 3.992750 4.928287 4.987531 4.058880 45 H 3.461354 4.469160 5.690076 6.121622 5.430937 46 H 3.332382 3.678416 4.770679 5.476135 5.248308 47 H 4.010199 4.743017 5.666761 5.989980 5.425557 48 H 2.668765 3.205888 3.956695 4.270956 3.875646 31 32 33 34 35 31 C 0.000000 32 H 6.400380 0.000000 33 H 2.983998 4.162694 0.000000 34 H 4.434794 5.024627 4.939224 0.000000 35 H 2.823827 7.125650 4.718238 3.491063 0.000000 36 H 7.845899 8.834833 8.538023 5.235764 5.212359 37 H 9.101449 8.414205 9.218535 5.622414 6.806265 38 H 10.990961 9.136490 10.836906 6.999292 8.928257 39 H 9.422663 7.413371 9.462698 4.996030 8.072209 40 H 7.124820 6.524330 7.562881 2.752507 5.623852 41 H 3.367017 5.155055 4.125703 3.169517 4.522617 42 H 3.386795 7.796954 4.661503 6.930389 6.062986 43 H 2.135598 7.884396 3.962090 6.556522 4.572163 44 H 2.821546 5.160969 2.696459 3.633616 2.562780 45 H 4.113805 4.605195 3.796819 2.539775 3.070243 46 H 4.258948 7.389617 6.179851 2.648054 3.061399 47 H 4.432715 8.586353 6.758251 3.889277 2.512530 48 H 3.076789 7.833458 5.640682 3.743053 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336594 0.000000 38 H 4.726904 2.457403 0.000000 39 H 6.291847 4.957325 4.303441 0.000000 40 H 4.747471 4.298084 4.956549 2.472128 0.000000 41 H 8.219346 8.790202 10.065185 7.333038 5.455569 42 H 11.095110 12.212118 13.878830 11.571697 9.507909 43 H 9.719356 11.123970 13.085635 11.529311 9.238710 44 H 5.985867 7.000266 8.945460 8.242370 6.075931 45 H 4.836272 5.447315 7.241169 6.598915 4.561239 46 H 5.816752 6.899186 8.475794 6.380812 4.040725 47 H 5.393048 7.007435 8.908412 7.555999 5.157808 48 H 6.714312 8.125861 9.936814 8.085823 5.700261 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475553 5.984477 4.538685 0.000000 45 H 4.538522 7.176788 6.087473 1.771965 0.000000 46 H 3.518031 6.436016 6.082742 4.762083 4.411239 47 H 4.911892 6.909439 6.005987 4.907009 4.852959 48 H 3.563899 5.172194 4.573842 4.424166 4.756211 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319168 0.0729735 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4779806034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4355244592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000009 0.000003 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1332 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3520 3442. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001857 0.000001119 2 9 0.000000411 0.000001871 0.000001392 3 9 -0.000001554 -0.000000566 -0.000000711 4 8 -0.000000431 -0.000000360 -0.000000458 5 7 0.000001168 -0.000000786 0.000000345 6 7 0.000001639 -0.000001257 -0.000000463 7 7 0.000002487 -0.000001070 -0.000000249 8 7 -0.000000096 0.000000378 0.000000276 9 7 0.000000119 -0.000003114 -0.000001862 10 6 0.000002208 -0.000001633 -0.000000845 11 6 0.000001861 -0.000000556 0.000000276 12 6 0.000000892 0.000000303 0.000000172 13 6 -0.000000051 0.000000458 0.000000418 14 6 -0.000000360 0.000001425 0.000000629 15 6 -0.000001892 0.000001203 0.000000457 16 6 -0.000000597 0.000001185 0.000000757 17 6 0.000000220 0.000001141 0.000000732 18 6 -0.000000247 0.000000495 0.000000263 19 6 -0.000000516 -0.000002331 -0.000001758 20 6 -0.000000037 -0.000000371 -0.000000128 21 6 0.000000620 -0.000000424 0.000000184 22 6 0.000000404 -0.000001049 -0.000000633 23 6 -0.000000047 -0.000001760 -0.000001349 24 6 -0.000000626 -0.000001774 -0.000001180 25 6 -0.000000385 -0.000001235 -0.000000766 26 6 -0.000000241 0.000000368 0.000000463 27 6 -0.000000829 -0.000000077 -0.000000148 28 6 -0.000001359 0.000000232 -0.000000285 29 6 -0.000000524 0.000000658 0.000000316 30 6 -0.000000263 0.000001353 0.000000656 31 6 -0.000000236 0.000001165 0.000000742 32 1 0.000002261 -0.000002417 -0.000001037 33 1 0.000001682 0.000000049 0.000000344 34 1 -0.000000326 -0.000000421 -0.000000201 35 1 -0.000000261 0.000001742 0.000001094 36 1 0.000000528 0.000001486 0.000000984 37 1 0.000000898 0.000000198 0.000000299 38 1 0.000000825 -0.000001093 -0.000000515 39 1 -0.000000944 -0.000002196 -0.000001689 40 1 -0.000000932 -0.000000937 -0.000000849 41 1 -0.000001158 -0.000000558 -0.000000631 42 1 -0.000000990 0.000000863 0.000000293 43 1 -0.000000109 0.000001973 0.000001175 44 1 0.000001274 0.000000930 0.000000890 45 1 0.000001360 0.000000310 0.000000215 46 1 -0.000002076 0.000000908 0.000000144 47 1 -0.000001961 0.000001917 0.000000695 48 1 -0.000001872 0.000001516 0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003114 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000354 RMS 0.000000105 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 DE= 5.87D-11 DEPred=-5.73D-12 R=-1.02D+01 Trust test=-1.02D+01 RLast= 3.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00046 0.00193 0.00359 0.00523 0.00720 Eigenvalues --- 0.00802 0.00906 0.00938 0.01363 0.01408 Eigenvalues --- 0.01552 0.01725 0.01773 0.01858 0.01923 Eigenvalues --- 0.02032 0.02053 0.02107 0.02152 0.02177 Eigenvalues --- 0.02186 0.02203 0.02247 0.02265 0.02394 Eigenvalues --- 0.02461 0.02611 0.02751 0.02816 0.02850 Eigenvalues --- 0.03148 0.03608 0.03964 0.04365 0.04720 Eigenvalues --- 0.04769 0.05330 0.05342 0.05449 0.05636 Eigenvalues --- 0.05784 0.05837 0.06319 0.06587 0.07209 Eigenvalues --- 0.07345 0.07987 0.08591 0.08840 0.10849 Eigenvalues --- 0.11514 0.12471 0.13450 0.13667 0.14041 Eigenvalues --- 0.14523 0.14733 0.15145 0.15288 0.15562 Eigenvalues --- 0.15739 0.15907 0.15969 0.16117 0.16783 Eigenvalues --- 0.17110 0.17926 0.18070 0.19525 0.19845 Eigenvalues --- 0.20280 0.21121 0.21347 0.21552 0.22111 Eigenvalues --- 0.22472 0.22639 0.22919 0.23234 0.23627 Eigenvalues --- 0.24302 0.24745 0.25431 0.26166 0.26693 Eigenvalues --- 0.27393 0.28551 0.29373 0.29595 0.30523 Eigenvalues --- 0.31067 0.32524 0.33351 0.33514 0.33789 Eigenvalues --- 0.34216 0.34409 0.34566 0.34729 0.35054 Eigenvalues --- 0.35311 0.35407 0.35448 0.35600 0.35710 Eigenvalues --- 0.35786 0.35874 0.35905 0.36112 0.36726 Eigenvalues --- 0.37297 0.37746 0.38800 0.39488 0.40602 Eigenvalues --- 0.41508 0.42295 0.42465 0.43364 0.43940 Eigenvalues --- 0.44344 0.44410 0.45719 0.46361 0.47126 Eigenvalues --- 0.48119 0.48658 0.49059 0.49636 0.50059 Eigenvalues --- 0.51063 0.51610 0.52414 0.53661 0.57533 Eigenvalues --- 0.60385 0.65325 1.25386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 187 186 185 184 183 RFO step: Lambda=-6.84782279D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.27646 0.76228 0.05753 -0.10583 0.00956 Iteration 1 RMS(Cart)= 0.00003250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 -0.00001 -0.00001 3.27541 R2 3.24659 0.00000 0.00000 0.00001 0.00001 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54142 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00001 0.00001 2.73566 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00001 0.00001 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00001 0.00001 2.78675 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 -0.00001 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-0.00001 -0.00001 -3.11603 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13799 0.00000 0.00000 -0.00002 -0.00002 3.13797 D90 0.00041 0.00000 0.00000 -0.00001 -0.00001 0.00041 D91 0.00605 0.00000 0.00000 -0.00003 -0.00003 0.00602 D92 -3.13153 0.00000 0.00000 -0.00002 -0.00002 -3.13155 D93 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D94 0.00315 0.00000 0.00000 0.00001 0.00001 0.00316 D95 -0.00403 0.00000 0.00000 0.00001 0.00001 -0.00402 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14072 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13509 D99 3.13841 0.00000 0.00000 0.00001 0.00001 3.13842 D100 0.00334 0.00000 0.00000 0.00001 0.00001 0.00335 D101 -3.10964 0.00000 0.00000 0.00001 0.00001 -3.10963 D102 0.02718 0.00000 0.00000 0.00001 0.00001 0.02718 D103 0.00175 0.00000 0.00000 -0.00001 -0.00001 0.00175 D104 3.13857 0.00000 0.00000 -0.00001 -0.00001 3.13856 D105 -0.02216 0.00000 0.00000 -0.00001 0.00000 -0.02217 D106 3.10870 0.00000 0.00000 -0.00001 -0.00002 3.10869 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00001 3.13919 D110 -0.00043 0.00000 0.00000 0.00000 0.00001 -0.00042 D111 0.00239 0.00000 0.00000 0.00001 0.00001 0.00240 D112 -3.13721 0.00000 0.00000 0.00001 0.00001 -3.13720 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 -0.00001 -0.00001 0.00060 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 -0.00001 -0.00001 3.14020 D117 0.00068 0.00000 0.00000 -0.00001 -0.00001 0.00068 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 0.00000 0.00001 0.00001 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.158159D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992883 7.927677 6.677178 2 9 0 -2.007208 10.812240 2.835647 3 9 0 2.411883 9.469727 -0.000243 4 8 0 1.072977 8.393456 4.471020 5 7 0 1.117271 11.169568 5.084514 6 7 0 2.151560 10.906409 5.915087 7 7 0 2.699968 12.550468 4.462627 8 7 0 -0.511355 7.358191 6.486192 9 7 0 3.789770 4.281960 11.978682 10 6 0 3.071488 11.759036 5.503626 11 6 0 1.464407 12.145037 4.227305 12 6 0 -0.104929 10.396120 5.145230 13 6 0 -0.064515 9.169011 4.193331 14 6 0 -1.365197 8.319378 4.372088 15 6 0 -1.373688 7.104159 3.433485 16 6 0 -1.499353 7.859264 5.800295 17 6 0 -2.209226 7.235708 8.040506 18 6 0 -0.890907 7.007155 7.765307 19 6 0 2.997855 4.744323 11.268500 20 6 0 0.109730 6.429058 8.681396 21 6 0 -0.108350 6.398568 10.064219 22 6 0 0.832857 5.843722 10.916374 23 6 0 2.017532 5.316247 10.389657 24 6 0 2.251300 5.348970 9.010575 25 6 0 1.300635 5.902644 8.167358 26 6 0 0.062352 9.652413 2.751262 27 6 0 1.187890 9.325592 1.997018 28 6 0 1.313121 9.799864 0.701462 29 6 0 0.352737 10.600414 0.105753 30 6 0 -0.775813 10.932633 0.846836 31 6 0 -0.899433 10.457738 2.141248 32 1 0 4.042463 11.816315 5.974933 33 1 0 0.795169 12.524385 3.468591 34 1 0 0.904878 7.946734 5.320348 35 1 0 -2.219830 8.956927 4.135765 36 1 0 -2.757726 7.022103 8.945735 37 1 0 -1.011521 6.825721 10.485814 38 1 0 0.658280 5.825579 11.985930 39 1 0 3.170020 4.940458 8.605499 40 1 0 1.475457 5.924305 7.098206 41 1 0 1.961260 8.705636 2.430019 42 1 0 0.485217 10.954001 -0.909463 43 1 0 -1.559185 11.555877 0.432565 44 1 0 -0.946197 11.045194 4.900539 45 1 0 -0.210440 10.061409 6.177522 46 1 0 -0.494462 6.482319 3.614623 47 1 0 -2.270252 6.502735 3.599891 48 1 0 -1.364973 7.426557 2.389908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904042 0.000000 3 F 8.727965 5.419685 0.000000 4 O 4.649226 4.244114 4.789909 0.000000 5 N 5.471728 3.866194 5.515454 2.843437 0.000000 6 N 5.993240 5.175633 6.092861 3.092508 1.352353 7 N 7.660482 5.275036 5.430577 4.464070 2.190560 8 N 2.553188 5.243522 7.421439 2.764561 4.375354 9 N 9.348880 12.642967 13.126544 8.980553 10.104996 10 C 7.268641 5.814438 5.997383 4.048142 2.083768 11 C 6.607226 3.970538 5.091872 3.779812 1.344191 12 C 4.096383 3.020927 5.802451 2.419232 1.447647 13 C 4.035560 2.884019 4.879452 1.404452 2.488585 14 C 2.848901 2.997864 5.891257 2.441304 3.846268 15 C 3.717731 3.809019 5.631781 2.953801 5.045625 16 C 1.733273 4.215107 7.178970 2.944353 4.279857 17 C 1.718022 6.318461 9.539347 4.985425 5.939590 18 C 2.539624 6.326638 8.790703 4.078112 5.342763 19 C 8.191637 11.531838 12.233454 7.951544 9.113839 20 C 3.986095 7.607003 9.482428 4.744888 6.035324 21 C 4.704332 8.679771 10.820212 6.054666 7.004431 22 C 6.078645 9.902035 11.610933 6.935516 7.902919 23 C 6.760645 10.171900 11.196292 6.737333 7.950873 24 C 6.292529 9.279653 9.909656 5.591502 7.111916 25 C 4.975508 7.967001 8.981574 4.463058 6.105575 26 C 5.265168 2.373900 3.622769 2.358793 2.976353 27 C 6.429380 3.622441 2.346910 2.646275 3.596925 28 C 7.599733 4.074830 1.344864 4.030537 4.596258 29 C 7.843489 3.614765 2.351547 4.944186 5.069172 30 C 6.923731 2.342263 3.608191 4.795848 4.647345 31 C 5.599857 1.354631 4.065338 3.685038 3.638216 32 H 8.069123 6.889253 6.623292 4.774470 3.125360 33 H 6.765656 3.344455 4.896684 4.259885 2.133186 34 H 4.127213 4.781747 5.735788 0.974256 3.238424 35 H 2.848815 2.275457 6.230754 3.357451 4.114870 36 H 2.453918 7.229219 10.618204 6.047972 6.864846 37 H 4.432359 8.683823 11.343186 6.555964 7.250849 38 H 6.777363 10.756361 12.650032 7.952348 8.740621 39 H 7.115003 9.724850 9.754376 5.780544 7.443986 40 H 4.914959 7.361405 7.989674 3.627781 5.629924 41 H 6.571691 4.511214 2.587097 2.247708 3.718820 42 H 8.877665 4.500903 2.596496 5.987608 6.031062 43 H 7.363051 2.555097 4.506521 5.765268 5.380825 44 H 4.130894 2.333193 6.146256 3.360546 2.075384 45 H 3.541816 3.867848 6.737318 2.709497 2.045850 46 H 4.208374 4.652249 5.517129 2.615860 5.169968 47 H 3.467326 4.384643 6.609568 3.938384 5.954725 48 H 4.613230 3.474766 4.914470 3.348063 5.237611 6 7 8 9 10 6 N 0.000000 7 N 2.261265 0.000000 8 N 4.472933 6.431730 0.000000 9 N 9.128759 11.227065 7.624323 0.000000 10 C 1.320053 1.359438 5.759309 9.917104 0.000000 11 C 2.203403 1.321499 5.649788 11.283578 2.088229 12 C 2.438200 3.602028 3.345501 9.962314 3.474998 13 C 3.300604 4.375973 2.955663 9.967470 4.273128 14 C 4.630459 5.868209 2.474341 10.036668 5.726761 15 C 5.748290 6.878669 3.182323 10.375283 6.761137 16 C 4.756830 6.436695 1.302947 8.885065 6.015714 17 C 6.083413 8.071436 2.305138 7.760271 7.401500 18 C 5.280540 7.384470 1.379645 6.862066 6.587575 19 C 8.206494 10.360722 6.482077 1.159856 9.079945 20 C 5.645193 7.872675 2.463321 5.387469 6.875965 21 C 6.530170 8.781250 3.726333 4.831204 7.723017 22 C 7.237586 9.493018 4.871040 3.508694 8.324677 23 C 7.161680 9.377066 5.079551 2.595299 8.154364 24 C 6.362164 8.529169 4.247557 3.509281 7.352575 25 C 5.552879 7.738006 2.868491 4.832039 6.672984 26 C 3.993380 4.276038 4.420667 11.308434 4.590018 27 C 4.333464 4.331909 5.187561 11.482230 4.665393 28 C 5.395305 4.861638 6.538623 12.796748 5.476404 29 C 6.089151 5.319262 7.208930 13.881732 6.153946 30 C 5.852980 5.269951 6.681984 13.747508 6.096750 31 C 4.873575 4.766970 5.351293 12.526131 5.363505 32 H 2.099291 2.151359 6.393240 9.637186 1.080835 33 H 3.231561 2.148730 6.123928 12.219937 3.147817 34 H 3.266131 5.015217 1.926471 8.129366 4.388786 35 H 5.106420 6.101212 3.316527 10.930779 6.141735 36 H 6.955125 8.969253 3.347908 7.718604 8.262348 37 H 6.895552 9.100915 4.065792 5.634871 8.113615 38 H 8.056045 10.295277 5.827869 3.491281 9.113164 39 H 6.623303 8.677361 4.887679 3.492288 7.491617 40 H 5.165099 7.235450 2.525472 5.645563 6.255725 41 H 4.126175 4.411339 4.937811 10.681261 4.472463 42 H 7.025201 6.026041 8.283642 14.884236 6.961651 43 H 6.652029 5.947351 7.440761 14.657217 6.870231 44 H 3.262618 3.968896 4.037001 10.875239 4.124934 45 H 2.522289 4.196040 2.737374 9.113571 3.755945 46 H 5.645010 6.909842 3.002223 9.651616 6.642897 47 H 6.656192 7.875434 3.486582 10.576381 7.732211 48 H 6.074723 6.861076 4.184840 11.331569 6.938862 11 12 13 14 15 11 C 0.000000 12 C 2.522719 0.000000 13 C 3.345966 1.553558 0.000000 14 C 4.760597 2.549290 1.563842 0.000000 15 C 5.839126 3.921330 2.560257 1.535515 0.000000 16 C 5.442979 2.968024 2.521215 1.506479 2.487522 17 C 7.220636 4.774819 4.810218 3.917144 4.684023 18 C 6.668042 4.355186 4.256237 3.668899 4.359722 19 C 10.329591 8.891823 8.888981 8.909419 9.277213 20 C 7.372007 5.318658 5.261219 4.931415 5.495167 21 C 8.340565 6.338524 6.491887 6.137551 6.787162 22 C 9.211355 7.410120 7.553947 7.334030 7.902606 23 C 9.214820 7.603550 7.587698 7.528133 7.942628 24 C 8.347778 6.779855 6.569745 6.589229 6.879329 25 C 7.383651 5.594658 5.322187 5.229851 5.568231 26 C 3.218328 2.512402 1.526216 2.538100 3.003538 27 C 3.605540 3.567723 2.533146 3.629280 3.682375 28 C 4.237251 4.702495 3.806443 4.778987 4.685053 29 C 4.539699 5.064338 4.351013 5.133813 5.126221 30 C 4.232739 4.383391 3.849070 4.427626 4.658908 31 C 3.575801 3.107884 2.562997 3.125086 3.625091 32 H 3.131874 4.461639 5.200922 6.636299 7.615647 33 H 1.080477 2.854962 3.538763 4.813062 5.838153 34 H 4.374193 2.655158 1.924538 2.488232 3.076044 35 H 4.872990 2.750110 2.166489 1.092115 2.154508 36 H 8.144596 5.732815 5.869237 4.953818 5.683942 37 H 8.578710 6.487796 6.781088 6.303471 7.067110 38 H 10.039007 8.262416 8.510321 8.263419 8.883017 39 H 8.601375 7.243134 6.914484 7.064493 7.216413 40 H 6.851255 5.129217 4.619299 4.608406 4.789558 41 H 3.912362 3.807787 2.725390 3.871194 3.833218 42 H 5.363186 6.108912 5.433866 6.185470 6.094096 43 H 4.887665 5.066469 4.698355 5.102195 5.371939 44 H 2.733846 1.090369 2.190336 2.808005 4.226909 45 H 3.309073 1.090317 2.180523 2.761833 4.198597 46 H 6.023198 4.220465 2.781738 2.169497 1.092033 47 H 6.795358 4.715415 3.510907 2.171544 1.092349 48 H 5.800472 4.242383 2.824831 2.173975 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431314 0.000000 18 C 2.226560 1.365993 0.000000 19 C 7.734921 6.613671 5.702213 0.000000 20 C 3.596579 2.537515 1.474682 4.227613 0.000000 21 C 4.716945 3.034781 2.503551 3.719587 1.400246 22 C 5.972928 4.411633 3.775468 2.453546 2.420880 23 C 6.316459 5.202723 4.266778 1.435443 2.792170 24 C 5.538490 4.939343 3.764802 2.453807 2.421007 25 C 4.155873 3.756631 2.486854 3.720127 1.399858 26 C 3.866640 6.243127 5.748629 10.259135 6.749722 27 C 4.882244 7.240978 6.555128 10.498780 7.364322 28 C 6.137918 8.534834 7.909164 11.834658 8.745847 29 C 6.585738 8.991396 8.551428 12.880115 9.539440 30 C 5.874169 8.214062 7.955367 12.694362 9.080016 31 C 4.527758 6.848231 6.598229 11.451580 7.747400 32 H 6.811789 8.020734 7.118398 8.895287 7.198185 33 H 5.697809 7.609133 7.193361 11.234757 8.049607 34 H 2.453227 4.195529 3.175764 7.072235 3.772565 35 H 2.120049 4.267283 4.329113 9.790106 5.699099 36 H 3.489718 1.079777 2.208766 6.611371 2.940048 37 H 4.822891 2.753564 2.729216 4.584748 2.161127 38 H 6.859544 5.077147 4.648630 2.675338 3.403681 39 H 6.179938 5.875685 4.633388 2.675759 3.403978 40 H 3.778642 4.023009 2.686497 4.593627 2.150925 41 H 4.904177 7.143614 6.283709 9.740908 6.905845 42 H 7.650932 10.059208 9.629275 13.898785 10.611346 43 H 6.517749 8.773094 8.654858 13.586073 9.854581 44 H 3.356440 5.095765 4.951334 9.788128 6.059585 45 H 2.579348 3.930705 3.508926 8.030107 4.423332 46 H 2.771812 4.805876 4.202475 8.590619 5.102947 47 H 2.697449 4.501115 4.416755 9.468502 5.611722 48 H 3.440353 5.716506 5.412537 10.249783 6.538545 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407634 1.399684 0.000000 24 C 2.789224 2.426691 1.399138 0.000000 25 C 2.414386 2.789154 2.407575 1.386122 0.000000 26 C 8.005996 9.042613 8.998341 7.905069 6.702850 27 C 8.679138 9.581460 9.338069 8.132303 7.057080 28 C 10.062337 10.964768 10.698605 9.472698 8.421881 29 C 10.818463 11.820582 11.681295 10.510855 9.378541 30 C 10.293852 11.396509 11.419807 10.343469 9.121538 31 C 8.937345 10.064433 10.147900 9.122186 7.867857 32 H 7.956349 8.389951 8.114248 7.365456 6.877198 33 H 9.046783 10.005106 10.067402 9.182619 8.135193 34 H 5.091931 5.978575 5.818536 4.709460 3.527094 35 H 6.793387 8.061488 8.385759 7.534728 6.162471 36 H 2.942617 4.261958 5.272375 5.281469 4.281279 37 H 1.084398 2.133409 3.385693 3.873387 3.401966 38 H 2.146861 1.083862 2.157562 3.408461 3.872990 39 H 3.873197 3.408572 2.157004 1.083981 2.147643 40 H 3.395675 3.872704 3.390757 2.142452 1.083568 41 H 8.239349 9.026742 8.651415 7.392906 6.419522 42 H 11.896469 12.887444 12.720156 11.530073 10.419683 43 H 11.021412 12.176240 12.282898 11.252900 9.998232 44 H 6.996907 8.149271 8.469648 7.717730 6.493549 45 H 5.341652 6.429158 6.724768 6.024404 4.851610 46 H 6.461685 7.448835 7.319216 6.159544 4.928061 47 H 6.817052 7.974616 8.117497 7.145005 5.828644 48 H 7.844164 8.946309 8.938162 7.824771 6.542683 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405794 1.385310 0.000000 29 C 2.825199 2.428896 1.384950 0.000000 30 C 2.443015 2.785970 2.380744 1.390395 0.000000 31 C 1.394883 2.378966 2.720511 2.394061 1.384309 32 H 5.560198 5.493277 6.270955 7.038449 7.091830 33 H 3.049558 3.542886 3.917690 3.899499 3.446050 34 H 3.196778 3.609136 4.993482 5.876978 5.634946 35 H 2.758425 4.040138 4.998673 5.055705 4.099470 36 H 7.296771 8.316166 9.604988 10.031180 9.209364 37 H 8.304618 9.118466 10.487280 11.129024 10.480085 38 H 10.013934 10.597591 11.981778 12.807460 12.337668 39 H 8.132171 8.174977 9.462331 10.593293 10.567526 40 H 5.898438 6.137879 7.480952 8.486512 8.320528 41 H 2.146028 1.081635 2.146003 3.402902 3.867499 42 H 3.908178 3.404864 2.147681 1.083161 2.162230 43 H 3.410120 3.868864 3.377282 2.162212 1.083386 44 H 2.752526 3.992718 4.928247 4.987487 4.058843 45 H 3.461350 4.469157 5.690068 6.121607 5.430919 46 H 3.332406 3.678472 4.770741 5.476187 5.248342 47 H 4.010197 4.743044 5.666790 5.989995 5.425555 48 H 2.668758 3.205902 3.956719 4.270979 3.875661 31 32 33 34 35 31 C 0.000000 32 H 6.400407 0.000000 33 H 2.984050 4.162695 0.000000 34 H 4.434789 5.024598 4.939224 0.000000 35 H 2.823824 7.125655 4.718273 3.491063 0.000000 36 H 7.845883 8.834745 8.537991 5.235746 5.212359 37 H 9.101422 8.414085 9.218477 5.622392 6.806259 38 H 10.990957 9.136395 10.836873 6.999293 8.928267 39 H 9.422705 7.413396 9.462753 4.996077 8.072238 40 H 7.124854 6.524342 7.562933 2.752555 5.623877 41 H 3.367019 5.155012 4.125681 3.169524 4.522636 42 H 3.386794 7.796954 4.661495 6.930390 6.062995 43 H 2.135598 7.884424 3.962127 6.556519 4.572165 44 H 2.821520 5.160977 2.696449 3.633617 2.562787 45 H 4.113793 4.605206 3.796815 2.539789 3.070228 46 H 4.258966 7.389605 6.179890 2.648048 3.061400 47 H 4.432699 8.586345 6.758277 3.889286 2.512520 48 H 3.076786 7.833438 5.640711 3.743031 2.474031 36 37 38 39 40 36 H 0.000000 37 H 2.336587 0.000000 38 H 4.726897 2.457411 0.000000 39 H 6.291834 4.957326 4.303440 0.000000 40 H 4.747459 4.298081 4.956549 2.472131 0.000000 41 H 8.219348 8.790185 10.065185 7.333091 5.455619 42 H 11.095108 12.212094 13.878827 11.571748 9.507953 43 H 9.719345 11.123944 13.085630 11.529354 9.238746 44 H 5.985859 7.000251 8.945474 8.242437 6.075990 45 H 4.836223 5.447273 7.241170 6.598994 4.561309 46 H 5.816741 6.899169 8.475783 6.380799 4.040706 47 H 5.393090 7.007471 8.908450 7.556016 5.157821 48 H 6.714329 8.125861 9.936817 8.085816 5.700252 41 42 43 44 45 41 H 0.000000 42 H 4.287888 0.000000 43 H 4.950478 2.518506 0.000000 44 H 4.475523 5.984428 4.538650 0.000000 45 H 4.538522 7.176769 6.087452 1.771964 0.000000 46 H 3.518096 6.436075 6.082773 4.762087 4.411236 47 H 4.911931 6.909461 6.005981 4.907009 4.852954 48 H 3.563914 5.172225 4.573860 4.424158 4.756197 46 47 48 46 H 0.000000 47 H 1.775968 0.000000 48 H 1.774628 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319175 0.0729735 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4780542505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4355981539 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000033 0.000006 -0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 3644 3432. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3661 3511. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000863 0.000000419 0.000003496 2 9 0.000000364 0.000002111 0.000000174 3 9 -0.000000823 -0.000000408 -0.000001465 4 8 -0.000001866 0.000001026 0.000000802 5 7 0.000001453 -0.000000137 -0.000000859 6 7 0.000002107 -0.000000750 0.000001542 7 7 0.000000648 0.000000208 -0.000000993 8 7 -0.000001053 0.000001202 -0.000002755 9 7 -0.000002384 -0.000001478 -0.000003740 10 6 0.000001190 -0.000004701 -0.000000970 11 6 0.000001692 -0.000001666 0.000000111 12 6 0.000005236 -0.000001064 0.000000888 13 6 -0.000001366 0.000001839 -0.000000402 14 6 0.000001213 -0.000000020 0.000001204 15 6 -0.000000312 0.000000936 0.000000545 16 6 0.000002579 0.000001822 0.000001389 17 6 -0.000000047 0.000001577 0.000000687 18 6 -0.000001099 -0.000000162 0.000001500 19 6 0.000002638 -0.000005342 -0.000000057 20 6 -0.000000971 -0.000001250 -0.000000729 21 6 0.000001350 -0.000001227 -0.000000941 22 6 -0.000001164 -0.000000746 -0.000002150 23 6 0.000001115 -0.000001470 0.000000484 24 6 -0.000001331 -0.000000199 -0.000001946 25 6 -0.000001086 -0.000000347 -0.000000259 26 6 -0.000000347 0.000001570 -0.000001294 27 6 -0.000001744 -0.000000569 0.000001122 28 6 -0.000001742 -0.000000244 0.000000677 29 6 -0.000000973 0.000001665 0.000000114 30 6 -0.000000563 0.000000850 0.000001320 31 6 0.000001449 0.000000787 0.000001607 32 1 0.000002012 -0.000002301 -0.000000887 33 1 0.000001776 0.000000313 0.000000272 34 1 0.000000542 -0.000001225 0.000000077 35 1 -0.000000172 0.000001954 0.000001206 36 1 -0.000000230 0.000001521 0.000001225 37 1 0.000000461 0.000000841 0.000001119 38 1 0.000000742 -0.000000493 -0.000000278 39 1 -0.000000904 -0.000002439 -0.000001828 40 1 -0.000000830 -0.000000940 -0.000001525 41 1 -0.000001447 -0.000000402 -0.000001111 42 1 -0.000000843 0.000000508 0.000000042 43 1 -0.000000311 0.000001973 0.000001102 44 1 0.000000326 0.000001667 0.000000686 45 1 0.000001529 0.000000513 0.000000081 46 1 -0.000003205 0.000001512 -0.000000363 47 1 -0.000002566 0.000001392 0.000000908 48 1 -0.000001906 0.000001370 0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005342 RMS 0.000001504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003295 RMS 0.000000680 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 DE= 2.64D-10 DEPred=-2.16D-11 R=-1.22D+01 Trust test=-1.22D+01 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00168 0.00284 0.00296 0.00543 0.00717 Eigenvalues --- 0.00786 0.00822 0.00932 0.01173 0.01444 Eigenvalues --- 0.01540 0.01665 0.01775 0.01868 0.01971 Eigenvalues --- 0.02010 0.02030 0.02098 0.02136 0.02176 Eigenvalues --- 0.02178 0.02227 0.02231 0.02301 0.02371 Eigenvalues --- 0.02404 0.02466 0.02554 0.02657 0.02726 Eigenvalues --- 0.02888 0.03532 0.03618 0.04340 0.04672 Eigenvalues --- 0.04772 0.05032 0.05122 0.05386 0.05480 Eigenvalues --- 0.05696 0.05958 0.06158 0.06616 0.07089 Eigenvalues --- 0.07407 0.08031 0.08335 0.08783 0.10655 Eigenvalues --- 0.11524 0.12522 0.13590 0.13823 0.14266 Eigenvalues --- 0.14620 0.14826 0.15169 0.15258 0.15624 Eigenvalues --- 0.15762 0.15895 0.16003 0.16039 0.16652 Eigenvalues --- 0.17316 0.18023 0.18802 0.19272 0.19939 Eigenvalues --- 0.20476 0.20636 0.21412 0.21767 0.22178 Eigenvalues --- 0.22456 0.22643 0.22940 0.23191 0.23557 Eigenvalues --- 0.24395 0.24574 0.25310 0.26056 0.26460 Eigenvalues --- 0.27087 0.28234 0.29393 0.29647 0.29861 Eigenvalues --- 0.31057 0.32253 0.33429 0.33777 0.34139 Eigenvalues --- 0.34384 0.34483 0.34714 0.35035 0.35142 Eigenvalues --- 0.35347 0.35430 0.35500 0.35590 0.35765 Eigenvalues --- 0.35794 0.35845 0.36018 0.36408 0.37053 Eigenvalues --- 0.37307 0.38149 0.38673 0.39507 0.40660 Eigenvalues --- 0.41655 0.42262 0.42480 0.43296 0.44015 Eigenvalues --- 0.44287 0.45096 0.45736 0.46359 0.47331 Eigenvalues --- 0.48232 0.48579 0.48811 0.49606 0.50035 Eigenvalues --- 0.50686 0.51587 0.52187 0.53295 0.58677 Eigenvalues --- 0.60416 0.65514 1.26096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 188 187 186 185 184 RFO step: Lambda=-2.21113121D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04032 0.20562 0.48544 0.04599 0.22262 Iteration 1 RMS(Cart)= 0.00002721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27541 0.00000 0.00001 0.00000 0.00001 3.27542 R2 3.24659 0.00000 -0.00001 0.00000 -0.00001 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54142 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73566 0.00000 -0.00001 0.00000 -0.00001 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 -0.00001 0.00000 -0.00001 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78675 0.00000 -0.00001 0.00000 -0.00001 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86066 0.00000 0.00001 0.00000 0.00001 1.86067 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91357 0.00000 -0.00001 0.00000 -0.00001 1.91356 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91501 0.00000 0.00000 0.00000 0.00001 1.91502 A25 1.90808 0.00000 0.00001 0.00000 0.00001 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 -0.00001 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89868 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 0.00000 0.00000 0.00000 0.00000 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00000 0.00000 0.00001 2.24727 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 -0.00001 0.00000 -0.00001 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07646 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 -0.00001 0.00000 -0.00001 2.09846 A60 2.08789 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09959 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 -0.00001 0.00000 -0.00001 3.14149 A85 3.14191 0.00000 0.00000 0.00000 -0.00001 3.14191 D1 0.00024 0.00000 0.00001 0.00000 0.00001 0.00025 D2 3.12765 0.00000 -0.00002 0.00000 -0.00002 3.12763 D3 0.00808 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11307 0.00000 -0.00001 0.00000 -0.00001 -3.11308 D5 1.26405 0.00000 0.00001 0.00000 0.00001 1.26406 D6 -0.84942 0.00000 0.00001 0.00000 0.00001 -0.84941 D7 -2.95043 0.00000 0.00002 0.00000 0.00001 -2.95042 D8 0.00510 0.00000 -0.00001 0.00000 -0.00001 0.00509 D9 3.08665 0.00000 0.00000 0.00000 0.00000 3.08665 D10 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D11 -3.14020 0.00000 0.00001 0.00000 0.00001 -3.14019 D12 -3.08129 0.00000 0.00000 0.00000 0.00000 -3.08130 D13 0.06780 0.00000 0.00000 0.00000 0.00000 0.06780 D14 -1.58283 0.00000 -0.00002 0.00000 -0.00002 -1.58285 D15 2.55872 0.00000 -0.00003 0.00000 -0.00002 2.55870 D16 0.51500 0.00000 -0.00002 0.00000 -0.00002 0.51498 D17 1.48572 0.00000 -0.00002 0.00000 -0.00002 1.48570 D18 -0.65591 0.00000 -0.00002 0.00000 -0.00002 -0.65593 D19 -2.69963 0.00000 -0.00002 0.00000 -0.00002 -2.69965 D20 -0.00263 0.00000 0.00001 0.00000 0.00001 -0.00262 D21 3.13200 0.00000 -0.00001 0.00000 0.00000 3.13200 D22 -0.00085 0.00000 -0.00001 0.00000 -0.00001 -0.00087 D23 -3.13536 0.00000 0.00001 0.00000 0.00000 -3.13535 D24 0.00413 0.00000 0.00001 0.00000 0.00001 0.00414 D25 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D26 -0.00851 0.00000 -0.00001 0.00000 -0.00001 -0.00852 D27 -3.13586 0.00000 0.00002 0.00000 0.00002 -3.13585 D28 0.01514 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13633 0.00000 0.00001 0.00000 0.00002 -3.13631 D30 0.95244 0.00000 0.00002 0.00000 0.00002 0.95245 D31 3.07459 0.00000 0.00002 0.00000 0.00002 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0.00000 0.00002 2.04341 D51 -1.06627 0.00000 0.00001 0.00000 0.00001 -1.06626 D52 -2.13110 0.00000 0.00003 0.00000 0.00003 -2.13107 D53 1.04242 0.00000 0.00002 0.00000 0.00002 1.04244 D54 1.00702 0.00000 -0.00002 0.00001 -0.00001 1.00701 D55 3.10350 0.00000 -0.00002 0.00001 -0.00001 3.10349 D56 -1.08916 0.00000 -0.00002 0.00001 -0.00001 -1.08917 D57 -1.13156 0.00000 -0.00002 0.00000 -0.00002 -1.13158 D58 0.96492 0.00000 -0.00003 0.00001 -0.00002 0.96490 D59 3.05545 0.00000 -0.00003 0.00001 -0.00002 3.05543 D60 3.08499 0.00000 -0.00002 0.00000 -0.00001 3.08497 D61 -1.10172 0.00000 -0.00002 0.00001 -0.00002 -1.10173 D62 0.98881 0.00000 -0.00002 0.00001 -0.00002 0.98880 D63 2.36963 0.00000 0.00003 0.00000 0.00002 2.36965 D64 -0.78751 0.00000 0.00000 0.00000 0.00000 -0.78751 D65 -1.76464 0.00000 0.00003 0.00000 0.00003 -1.76461 D66 1.36141 0.00000 0.00001 0.00000 0.00001 1.36142 D67 0.30960 0.00000 0.00003 0.00000 0.00003 0.30962 D68 -2.84754 0.00000 0.00000 0.00000 0.00000 -2.84754 D69 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0.00000 0.00001 -3.11601 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13797 0.00000 0.00002 0.00000 0.00002 3.13799 D90 0.00041 0.00000 0.00001 0.00000 0.00001 0.00041 D91 0.00602 0.00000 0.00003 0.00000 0.00003 0.00605 D92 -3.13155 0.00000 0.00002 0.00000 0.00002 -3.13153 D93 -3.14158 0.00000 -0.00002 0.00000 -0.00002 3.14158 D94 0.00316 0.00000 -0.00001 0.00000 -0.00001 0.00315 D95 -0.00402 0.00000 -0.00001 0.00000 -0.00001 -0.00402 D96 3.14072 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D99 3.13842 0.00000 -0.00001 0.00000 -0.00001 3.13841 D100 0.00335 0.00000 -0.00001 0.00000 -0.00001 0.00334 D101 -3.10963 0.00000 -0.00001 0.00000 -0.00001 -3.10964 D102 0.02718 0.00000 -0.00001 0.00000 -0.00001 0.02718 D103 0.00175 0.00000 0.00001 0.00000 0.00000 0.00175 D104 3.13856 0.00000 0.00001 0.00000 0.00001 3.13857 D105 -0.02217 0.00000 0.00000 0.00000 0.00000 -0.02216 D106 3.10869 0.00000 0.00001 0.00000 0.00001 3.10870 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13919 0.00000 0.00000 0.00000 -0.00001 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 -0.00001 0.00000 -0.00001 0.00240 D112 -3.13720 0.00000 -0.00001 0.00000 -0.00001 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00060 0.00000 0.00001 0.00000 0.00001 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14020 0.00000 0.00001 0.00000 0.00001 3.14021 D117 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D118 3.14115 0.00000 0.00001 0.00000 0.00001 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 -0.00001 0.00000 -0.00001 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13977 0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.058378D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992893 7.927650 6.677170 2 9 0 -2.007180 10.812285 2.835666 3 9 0 2.411856 9.469673 -0.000259 4 8 0 1.072985 8.393463 4.471032 5 7 0 1.117286 11.169571 5.084516 6 7 0 2.151582 10.906424 5.915086 7 7 0 2.699965 12.550477 4.462608 8 7 0 -0.511360 7.358186 6.486196 9 7 0 3.789775 4.281980 11.978678 10 6 0 3.071501 11.759049 5.503607 11 6 0 1.464407 12.145035 4.227299 12 6 0 -0.104907 10.396119 5.145249 13 6 0 -0.064506 9.169019 4.193343 14 6 0 -1.365188 8.319389 4.372096 15 6 0 -1.373692 7.104175 3.433484 16 6 0 -1.499350 7.859268 5.800299 17 6 0 -2.209249 7.235666 8.040493 18 6 0 -0.890926 7.007128 7.765303 19 6 0 2.997861 4.744340 11.268495 20 6 0 0.109711 6.429038 8.681391 21 6 0 -0.108375 6.398535 10.064211 22 6 0 0.832841 5.843709 10.916368 23 6 0 2.017535 5.316267 10.389656 24 6 0 2.251310 5.349014 9.010575 25 6 0 1.300635 5.902668 8.167356 26 6 0 0.062360 9.652420 2.751273 27 6 0 1.187881 9.325569 1.997018 28 6 0 1.313107 9.799832 0.701458 29 6 0 0.352732 10.600398 0.105753 30 6 0 -0.775803 10.932640 0.846846 31 6 0 -0.899416 10.457759 2.141264 32 1 0 4.042479 11.816339 5.974907 33 1 0 0.795160 12.524378 3.468590 34 1 0 0.904889 7.946728 5.320353 35 1 0 -2.219818 8.956945 4.135778 36 1 0 -2.757759 7.022047 8.945713 37 1 0 -1.011553 6.825673 10.485810 38 1 0 0.658260 5.825565 11.985923 39 1 0 3.170042 4.940528 8.605499 40 1 0 1.475466 5.924344 7.098205 41 1 0 1.961241 8.705597 2.430009 42 1 0 0.485209 10.953969 -0.909469 43 1 0 -1.559172 11.555893 0.432580 44 1 0 -0.946185 11.045193 4.900580 45 1 0 -0.210397 10.061399 6.177539 46 1 0 -0.494464 6.482335 3.614605 47 1 0 -2.270253 6.502749 3.599900 48 1 0 -1.364993 7.426579 2.389908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904070 0.000000 3 F 8.727955 5.419683 0.000000 4 O 4.649235 4.244118 4.789911 0.000000 5 N 5.471761 3.866170 5.515479 2.843432 0.000000 6 N 5.993287 5.175615 6.092891 3.092513 1.352354 7 N 7.660513 5.274985 5.430612 4.464069 2.190559 8 N 2.553187 5.243534 7.421433 2.764567 4.375368 9 N 9.348875 12.642952 13.126528 8.980533 10.104977 10 C 7.268682 5.814402 5.997410 4.048142 2.083766 11 C 6.607248 3.970489 5.091902 3.779803 1.344190 12 C 4.096411 3.020929 5.802469 2.419221 1.447643 13 C 4.035572 2.884024 4.879453 1.404452 2.488580 14 C 2.848903 2.997883 5.891240 2.441303 3.846265 15 C 3.717717 3.809038 5.631744 2.953810 5.045624 16 C 1.733277 4.215122 7.178956 2.944355 4.279864 17 C 1.718019 6.318485 9.539344 4.985439 5.939632 18 C 2.539618 6.326655 8.790702 4.078123 5.342795 19 C 8.191634 11.531826 12.233438 7.951525 9.113822 20 C 3.986086 7.607008 9.482425 4.744890 6.035343 21 C 4.704326 8.679776 10.820214 6.054668 7.004455 22 C 6.078639 9.902030 11.610928 6.935507 7.902924 23 C 6.760641 10.171888 11.196277 6.737316 7.950857 24 C 6.292520 9.279632 9.909629 5.591473 7.111880 25 C 4.975499 7.966989 8.981553 4.463037 6.105554 26 C 5.265175 2.373900 3.622769 2.358794 2.976347 27 C 6.429375 3.622440 2.346912 2.646275 3.596940 28 C 7.599726 4.074827 1.344865 4.030537 4.596274 29 C 7.843488 3.614763 2.351546 4.944187 5.069180 30 C 6.923737 2.342260 3.608190 4.795849 4.647340 31 C 5.599870 1.354631 4.065336 3.685038 3.638200 32 H 8.069172 6.889218 6.623321 4.774476 3.125357 33 H 6.765667 3.344393 4.896718 4.259876 2.133187 34 H 4.127229 4.781760 5.735785 0.974256 3.238433 35 H 2.848819 2.275476 6.230738 3.357448 4.114860 36 H 2.453914 7.229242 10.618202 6.047988 6.864894 37 H 4.432358 8.683838 11.343197 6.555976 7.250888 38 H 6.777355 10.756354 12.650028 7.952339 8.740625 39 H 7.114992 9.724820 9.754336 5.780504 7.443930 40 H 4.914950 7.361388 7.989642 3.627751 5.629888 41 H 6.571683 4.511215 2.587097 2.247710 3.718849 42 H 8.877662 4.500901 2.596491 5.987609 6.031075 43 H 7.363057 2.555091 4.506520 5.765268 5.380816 44 H 4.130903 2.333201 6.146294 3.360541 2.075383 45 H 3.541864 3.867864 6.737325 2.709474 2.045846 46 H 4.208370 4.652260 5.517076 2.615869 5.169967 47 H 3.467296 4.384674 6.609533 3.938389 5.954723 48 H 4.613214 3.474782 4.914440 3.348085 5.237615 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472965 6.431750 0.000000 9 N 9.128750 11.227067 7.624314 0.000000 10 C 1.320052 1.359440 5.759337 9.917107 0.000000 11 C 2.203405 1.321498 5.649796 11.283565 2.088229 12 C 2.438197 3.602023 3.345501 9.962278 3.474992 13 C 3.300610 4.375965 2.955667 9.967450 4.273124 14 C 4.630469 5.868200 2.474339 10.036653 5.726761 15 C 5.748304 6.878662 3.182324 10.375283 6.761139 16 C 4.756852 6.436701 1.302944 8.885054 6.015729 17 C 6.083474 8.071484 2.305141 7.760273 7.401561 18 C 5.280593 7.384512 1.379647 6.862064 6.587629 19 C 8.206489 10.360725 6.482068 1.159855 9.079951 20 C 5.645233 7.872710 2.463316 5.387470 6.876011 21 C 6.530215 8.781294 3.726328 4.831207 7.723071 22 C 7.237608 9.493045 4.871031 3.508697 8.324711 23 C 7.161676 9.377068 5.079542 2.595298 8.154371 24 C 6.362138 8.529149 4.247542 3.509283 7.352557 25 C 5.552874 7.738001 2.868477 4.832040 6.672985 26 C 3.993381 4.276022 4.420669 11.308415 4.590007 27 C 4.333484 4.331925 5.187556 11.482211 4.665407 28 C 5.395323 4.861654 6.538617 12.796729 5.476415 29 C 6.089160 5.319257 7.208928 13.881715 6.153942 30 C 5.852976 5.269924 6.681985 13.747489 6.096731 31 C 4.873564 4.766933 5.351296 12.526111 5.363477 32 H 2.099289 2.151360 6.393277 9.637204 1.080834 33 H 3.231563 2.148729 6.123927 12.219920 3.147817 34 H 3.266153 5.015230 1.926482 8.129344 4.388802 35 H 5.106421 6.101193 3.316523 10.930763 6.141726 36 H 6.955193 8.969311 3.347913 7.718617 8.262418 37 H 6.895612 9.100973 4.065793 5.634871 8.113684 38 H 8.056066 10.295304 5.827859 3.491288 9.113199 39 H 6.623254 8.677318 4.887662 3.492290 7.491573 40 H 5.165077 7.235428 2.525458 5.645564 6.255706 41 H 4.126213 4.411380 4.937805 10.681245 4.472499 42 H 7.025213 6.026043 8.283638 14.884217 6.961653 43 H 6.652021 5.947317 7.440761 14.657197 6.870206 44 H 3.262612 3.968893 4.036987 10.875193 4.124928 45 H 2.522279 4.196035 2.737372 9.113521 3.755936 46 H 5.645028 6.909836 3.002238 9.651631 6.642902 47 H 6.656205 7.875427 3.486571 10.576373 7.732213 48 H 6.074743 6.861071 4.184846 11.331576 6.938868 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345953 1.553554 0.000000 14 C 4.760582 2.549290 1.563840 0.000000 15 C 5.839111 3.921332 2.560260 1.535516 0.000000 16 C 5.442976 2.968025 2.521216 1.506478 2.487523 17 C 7.220672 4.774846 4.810232 3.917146 4.684013 18 C 6.668070 4.355200 4.256247 3.668897 4.359717 19 C 10.329580 8.891789 8.888963 8.909405 9.277214 20 C 7.372025 5.318654 5.261218 4.931407 5.495163 21 C 8.340591 6.338523 6.491887 6.137543 6.787157 22 C 9.211364 7.410102 7.553938 7.334018 7.902602 23 C 9.214807 7.603516 7.587680 7.528120 7.942630 24 C 8.347745 6.779806 6.569716 6.589209 6.879329 25 C 7.383632 5.594621 5.322165 5.229833 5.568231 26 C 3.218310 2.512407 1.526217 2.538096 3.003533 27 C 3.605553 3.567735 2.533146 3.629263 3.682347 28 C 4.237266 4.702510 3.806443 4.778971 4.685021 29 C 4.539698 5.064354 4.351015 5.133803 5.126198 30 C 4.232718 4.383403 3.849071 4.427623 4.658896 31 C 3.575766 3.107888 2.562997 3.125089 3.625093 32 H 3.131873 4.461633 5.200923 6.636303 7.615657 33 H 1.080477 2.854960 3.538747 4.813041 5.838129 34 H 4.374198 2.655158 1.924545 2.488235 3.076052 35 H 4.872967 2.750109 2.166484 1.092115 2.154508 36 H 8.144638 5.732845 5.869252 4.953819 5.683930 37 H 8.578750 6.487810 6.781099 6.303471 7.067108 38 H 10.039016 8.262398 8.510310 8.263405 8.883011 39 H 8.601322 7.243072 6.914445 7.064468 7.216414 40 H 6.851220 5.129170 4.619270 4.608387 4.789560 41 H 3.912394 3.807802 2.725391 3.871174 3.833183 42 H 5.363194 6.108931 5.433868 6.185459 6.094068 43 H 4.887639 5.066479 4.698354 5.102193 5.371929 44 H 2.733846 1.090371 2.190336 2.808000 4.226909 45 H 3.309070 1.090316 2.180518 2.761841 4.198603 46 H 6.023183 4.220465 2.781739 2.169497 1.092031 47 H 6.795344 4.715416 3.510910 2.171545 1.092350 48 H 5.800460 4.242391 2.824843 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734911 6.613675 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716938 3.034781 2.503548 3.719592 1.400245 22 C 5.972918 4.411633 3.775464 2.453552 2.420878 23 C 6.316450 5.202726 4.266777 1.435443 2.792172 24 C 5.538474 4.939342 3.764796 2.453808 2.421005 25 C 4.155859 3.756629 2.486849 3.720129 1.399857 26 C 3.866639 6.243137 5.748637 10.259118 6.749721 27 C 4.882233 7.240979 6.555129 10.498761 7.364318 28 C 6.137906 8.534833 7.909164 11.834639 8.745842 29 C 6.585731 8.991399 8.551431 12.880098 9.539437 30 C 5.874167 8.214070 7.955372 12.694344 9.080014 31 C 4.527761 6.848244 6.598238 11.451562 7.747398 32 H 6.811811 8.020805 7.118463 8.895307 7.198245 33 H 5.697798 7.609155 7.193378 11.234741 8.049615 34 H 2.453235 4.195548 3.175780 7.072215 3.772567 35 H 2.120047 4.267284 4.329110 9.790090 5.699088 36 H 3.489722 1.079778 2.208768 6.611386 2.940053 37 H 4.822891 2.753569 2.729219 4.584751 2.161129 38 H 6.859532 5.077146 4.648624 2.675348 3.403678 39 H 6.179920 5.875684 4.633382 2.675759 3.403976 40 H 3.778627 4.023008 2.686494 4.593628 2.150926 41 H 4.904163 7.143613 6.283710 9.740892 6.905842 42 H 7.650924 10.059209 9.629276 13.898767 10.611342 43 H 6.517747 8.773101 8.654862 13.586054 9.854577 44 H 3.356427 5.095770 4.951329 9.788084 6.059565 45 H 2.579359 3.930747 3.508944 8.030061 4.423323 46 H 2.771822 4.805879 4.202485 8.590634 5.102958 47 H 2.697441 4.501084 4.416732 9.468494 5.611702 48 H 3.440354 5.716496 5.412536 10.249790 6.538546 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.005997 9.042605 8.998324 7.905041 6.702830 27 C 8.679137 9.581451 9.338052 8.132273 7.057057 28 C 10.062335 10.964760 10.698588 9.472668 8.421858 29 C 10.818464 11.820574 11.681279 10.510827 9.378520 30 C 10.293852 11.396500 11.419791 10.343441 9.121518 31 C 8.937345 10.064423 10.147883 9.122159 7.867838 32 H 7.956419 8.390001 8.114268 7.365451 6.877213 33 H 9.046798 10.005106 10.067384 9.182583 8.135168 34 H 5.091935 5.978567 5.818517 4.709428 3.527071 35 H 6.793377 8.061474 8.385743 7.534706 6.162453 36 H 2.942625 4.261968 5.272390 5.281479 4.281286 37 H 1.084400 2.133406 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395674 3.872704 3.390759 2.142451 1.083569 41 H 8.239350 9.026736 8.651399 7.392877 6.419499 42 H 11.896469 12.887436 12.720139 11.530044 10.419660 43 H 11.021410 12.176230 12.282880 11.252872 9.998211 44 H 6.996888 8.149237 8.469604 7.717674 6.493504 45 H 5.341648 6.429133 6.724722 6.024340 4.851560 46 H 6.461696 7.448847 7.319233 6.159560 4.928077 47 H 6.817030 7.974598 8.117491 7.145001 5.828636 48 H 7.844163 8.946310 8.938170 7.824778 6.542689 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390394 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384308 32 H 5.560190 5.493293 6.270968 7.038445 7.091810 33 H 3.049538 3.542899 3.917708 3.899502 3.446026 34 H 3.196782 3.609133 4.993479 5.876980 5.634950 35 H 2.758419 4.040122 4.998657 5.055695 4.099466 36 H 7.296782 8.316168 9.604988 10.031184 9.209372 37 H 8.304629 9.118475 10.487288 11.129034 10.480095 38 H 10.013925 10.597583 11.981769 12.807452 12.337658 39 H 8.132133 8.174935 9.462289 10.593254 10.567488 40 H 5.898410 6.137845 7.480919 8.486483 8.320501 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752545 3.992746 4.928281 4.987524 4.058874 45 H 3.461353 4.469159 5.690075 6.121619 5.430933 46 H 3.332392 3.678430 4.770695 5.476151 5.248319 47 H 4.010197 4.743019 5.666762 5.989978 5.425553 48 H 2.668761 3.205883 3.956692 4.270957 3.875648 31 32 33 34 35 31 C 0.000000 32 H 6.400381 0.000000 33 H 2.984007 4.162694 0.000000 34 H 4.434794 5.024620 4.939226 0.000000 35 H 2.823825 7.125650 4.718242 3.491067 0.000000 36 H 7.845896 8.834827 8.538019 5.235768 5.212359 37 H 9.101432 8.414169 9.218505 5.622407 6.806257 38 H 10.990946 9.136446 10.836873 6.999285 8.928250 39 H 9.422667 7.413362 9.462699 4.996033 8.072212 40 H 7.124829 6.524336 7.562895 2.752518 5.623857 41 H 3.367017 5.155052 4.125710 3.169518 4.522618 42 H 3.386795 7.796953 4.661508 6.930390 6.062985 43 H 2.135598 7.884397 3.962096 6.556523 4.572161 44 H 2.821541 5.160970 2.696455 3.633617 2.562780 45 H 4.113802 4.605196 3.796817 2.539777 3.070241 46 H 4.258957 7.389619 6.179865 2.648058 3.061398 47 H 4.432710 8.586354 6.758256 3.889287 2.512526 48 H 3.076790 7.833451 5.640689 3.743049 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336600 0.000000 38 H 4.726905 2.457403 0.000000 39 H 6.291844 4.957326 4.303442 0.000000 40 H 4.747466 4.298084 4.956549 2.472128 0.000000 41 H 8.219349 8.790196 10.065180 7.333050 5.455584 42 H 11.095110 12.212105 13.878819 11.571707 9.507922 43 H 9.719352 11.123952 13.085619 11.529316 9.238719 44 H 5.985867 7.000244 8.945437 8.242371 6.075940 45 H 4.836269 5.447290 7.241145 6.598915 4.561248 46 H 5.816743 6.899182 8.475794 6.380815 4.040724 47 H 5.393055 7.007450 8.908431 7.556015 5.157819 48 H 6.714314 8.125862 9.936815 8.085824 5.700261 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475551 5.984470 4.538678 0.000000 45 H 4.538523 7.176784 6.087468 1.771965 0.000000 46 H 3.518046 6.436032 6.082752 4.762085 4.411238 47 H 4.911896 6.909438 6.005982 4.907007 4.852960 48 H 3.563892 5.172196 4.573847 4.424165 4.756208 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319167 0.0729736 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4783294314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4358733006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000010 -0.000007 0.000007 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3656 3549. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3656 3549. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000124 0.000002018 0.000001036 2 9 0.000000402 0.000001779 0.000001132 3 9 -0.000001510 -0.000000485 -0.000000648 4 8 -0.000000412 -0.000000379 -0.000000304 5 7 0.000001746 -0.000000374 0.000000192 6 7 0.000001572 -0.000001291 -0.000000405 7 7 0.000002275 -0.000001544 -0.000000246 8 7 -0.000000428 0.000000362 0.000000195 9 7 -0.000000041 -0.000003163 -0.000001886 10 6 0.000002167 -0.000001593 -0.000000821 11 6 0.000001578 -0.000000522 0.000000172 12 6 0.000000946 0.000000572 0.000000325 13 6 -0.000000116 0.000000151 0.000000143 14 6 -0.000000650 0.000001154 0.000000672 15 6 -0.000001736 0.000001445 0.000000501 16 6 -0.000000431 0.000000900 0.000000735 17 6 0.000000069 0.000001415 0.000000907 18 6 0.000000283 0.000000567 0.000000038 19 6 -0.000000096 -0.000002418 -0.000001696 20 6 0.000000036 -0.000000298 -0.000000213 21 6 0.000000486 -0.000000252 0.000000078 22 6 0.000000695 -0.000001115 -0.000000598 23 6 -0.000000298 -0.000001803 -0.000001098 24 6 -0.000000641 -0.000001767 -0.000001160 25 6 -0.000000435 -0.000001109 -0.000000847 26 6 -0.000000395 0.000000623 0.000000279 27 6 -0.000000778 -0.000000053 -0.000000195 28 6 -0.000001028 0.000000044 -0.000000271 29 6 -0.000000742 0.000000779 0.000000277 30 6 -0.000000411 0.000001372 0.000000835 31 6 -0.000000292 0.000001254 0.000000729 32 1 0.000002251 -0.000002382 -0.000000939 33 1 0.000001711 0.000000061 0.000000317 34 1 -0.000000464 -0.000000351 -0.000000255 35 1 -0.000000202 0.000001781 0.000001070 36 1 0.000000392 0.000001448 0.000001122 37 1 0.000000903 0.000000175 0.000000271 38 1 0.000000871 -0.000001121 -0.000000512 39 1 -0.000001073 -0.000002311 -0.000001665 40 1 -0.000001048 -0.000001006 -0.000000806 41 1 -0.000001059 -0.000000555 -0.000000577 42 1 -0.000000965 0.000000872 0.000000278 43 1 -0.000000096 0.000001885 0.000001166 44 1 0.000001390 0.000000816 0.000000884 45 1 0.000001293 0.000000206 0.000000491 46 1 -0.000001968 0.000000774 0.000000051 47 1 -0.000001973 0.000001944 0.000000759 48 1 -0.000001898 0.000001493 0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003163 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000723 RMS 0.000000146 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 DE= -2.69D-10 DEPred=-3.06D-10 R= 8.80D-01 Trust test= 8.80D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00001 0.00014 0.00058 0.00126 Eigenvalues --- 0.00274 0.00425 0.00674 0.00789 0.01027 Eigenvalues --- 0.01153 0.01237 0.01252 0.01642 0.01778 Eigenvalues --- 0.01857 0.01892 0.01936 0.01965 0.02034 Eigenvalues --- 0.02086 0.02135 0.02188 0.02202 0.02270 Eigenvalues --- 0.02291 0.02320 0.02453 0.02520 0.02665 Eigenvalues --- 0.02830 0.03190 0.03438 0.03681 0.03969 Eigenvalues --- 0.04255 0.04689 0.04835 0.04978 0.05267 Eigenvalues --- 0.05390 0.05736 0.05998 0.06115 0.06906 Eigenvalues --- 0.07176 0.07837 0.09093 0.09230 0.10350 Eigenvalues --- 0.11120 0.11453 0.12427 0.12992 0.13979 Eigenvalues --- 0.14174 0.14485 0.15188 0.15209 0.15412 Eigenvalues --- 0.15623 0.15821 0.15913 0.16045 0.16170 Eigenvalues --- 0.17131 0.17422 0.18034 0.18673 0.19168 Eigenvalues --- 0.19906 0.20630 0.21199 0.21611 0.21879 Eigenvalues --- 0.22144 0.22677 0.23156 0.23418 0.23586 Eigenvalues --- 0.24203 0.24473 0.24855 0.25448 0.25517 Eigenvalues --- 0.26425 0.27131 0.28939 0.29299 0.29739 Eigenvalues --- 0.31185 0.31807 0.33198 0.33899 0.34098 Eigenvalues --- 0.34179 0.34424 0.34673 0.34748 0.34993 Eigenvalues --- 0.35195 0.35309 0.35501 0.35544 0.35599 Eigenvalues --- 0.35661 0.35819 0.35839 0.36443 0.36737 Eigenvalues --- 0.37250 0.37457 0.39409 0.39925 0.41439 Eigenvalues --- 0.42452 0.43310 0.44203 0.44611 0.44706 Eigenvalues --- 0.45545 0.45874 0.46098 0.47305 0.48038 Eigenvalues --- 0.48290 0.48426 0.49447 0.50487 0.51813 Eigenvalues --- 0.52529 0.54766 0.56577 0.59353 0.61471 Eigenvalues --- 0.64181 1.02409 1.28342 Eigenvalue 1 is 4.06D-14 Eigenvector: D73 D74 D75 D54 D55 1 0.34412 0.27662 0.21515 -0.20666 -0.20609 D56 D60 D61 D62 D57 1 -0.20601 -0.19901 -0.19843 -0.19835 -0.18901 Eigenvalue 2 is 5.75D-06 Eigenvector: D6 D7 D5 D70 D81 1 -0.26102 -0.23870 -0.22086 0.18045 0.16364 D73 D16 D29 D71 D78 1 0.15396 0.15355 -0.15095 -0.14518 -0.14494 En-DIIS/RFO-DIIS IScMMF= 0 using points: 189 188 187 186 185 RFO step: Lambda=-1.57864324D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.16103 -0.00497 -0.61150 1.47858 0.29892 Iteration 1 RMS(Cart)= 0.00006499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00001 0.00001 3.27543 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55989 R4 2.54143 0.00000 0.00000 -0.00001 -0.00001 2.54142 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84107 R7 2.55558 0.00000 0.00000 0.00002 0.00002 2.55559 R8 2.54015 0.00000 0.00000 0.00001 0.00001 2.54016 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 -0.00001 0.00000 2.49453 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 -0.00001 -0.00001 2.49726 R13 2.46221 0.00000 0.00000 -0.00001 -0.00001 2.46220 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 -0.00001 -0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00001 0.00001 2.90172 R24 2.84683 0.00000 0.00000 -0.00001 -0.00001 2.84683 R25 2.06380 0.00000 0.00000 0.00001 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 -0.00001 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 -0.00001 -0.00001 2.78673 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64534 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00001 0.00001 2.63381 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 -0.00001 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56331 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86068 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00001 0.00001 2.25558 A6 1.78836 0.00000 0.00000 -0.00001 -0.00001 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00895 0.00000 0.00000 0.00001 0.00001 2.00895 A10 2.12276 0.00000 0.00000 -0.00001 -0.00001 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14435 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95449 A16 1.90068 0.00000 0.00000 -0.00001 -0.00001 1.90067 A17 1.86025 0.00000 0.00000 0.00001 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 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-0.00873 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000364 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-5.529718D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927634 6.677151 2 9 0 -2.007173 10.812301 2.835689 3 9 0 2.411877 9.469718 -0.000228 4 8 0 1.072980 8.393437 4.471003 5 7 0 1.117267 11.169520 5.084549 6 7 0 2.151577 10.906344 5.915107 7 7 0 2.699946 12.550435 4.462660 8 7 0 -0.511376 7.358138 6.486162 9 7 0 3.789831 4.282129 11.978665 10 6 0 3.071489 11.758977 5.503634 11 6 0 1.464390 12.145006 4.227352 12 6 0 -0.104926 10.396071 5.145274 13 6 0 -0.064520 9.168993 4.193346 14 6 0 -1.365197 8.319366 4.372077 15 6 0 -1.373713 7.104153 3.433453 16 6 0 -1.499360 7.859235 5.800275 17 6 0 -2.209252 7.235660 8.040478 18 6 0 -0.890942 7.007089 7.765269 19 6 0 2.997897 4.744451 11.268482 20 6 0 0.109698 6.429019 8.681359 21 6 0 -0.108348 6.398614 10.064186 22 6 0 0.832887 5.843829 10.916351 23 6 0 2.017557 5.316339 10.389639 24 6 0 2.251289 5.348986 9.010549 25 6 0 1.300598 5.902596 8.167324 26 6 0 0.062361 9.652424 2.751288 27 6 0 1.187890 9.325583 1.997034 28 6 0 1.313125 9.799868 0.701484 29 6 0 0.352755 10.600438 0.105784 30 6 0 -0.775779 10.932680 0.846874 31 6 0 -0.899402 10.457784 2.141287 32 1 0 4.042476 11.816242 5.974917 33 1 0 0.795132 12.524365 3.468661 34 1 0 0.904912 7.946704 5.320328 35 1 0 -2.219824 8.956934 4.135767 36 1 0 -2.757753 7.022073 8.945712 37 1 0 -1.011507 6.825800 10.485782 38 1 0 0.658336 5.825758 11.985913 39 1 0 3.170001 4.940454 8.605473 40 1 0 1.475403 5.924207 7.098166 41 1 0 1.961242 8.705599 2.430025 42 1 0 0.485234 10.954015 -0.909435 43 1 0 -1.559144 11.555942 0.432615 44 1 0 -0.946197 11.045157 4.900608 45 1 0 -0.210422 10.061341 6.177560 46 1 0 -0.494542 6.482255 3.614641 47 1 0 -2.270326 6.502784 3.599792 48 1 0 -1.364907 7.426558 2.389878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904060 0.000000 3 F 8.727948 5.419682 0.000000 4 O 4.649245 4.244113 4.789878 0.000000 5 N 5.471720 3.866148 5.515460 2.843420 0.000000 6 N 5.993256 5.175602 6.092851 3.092493 1.352363 7 N 7.660470 5.274951 5.430576 4.464047 2.190558 8 N 2.553192 5.243530 7.421416 2.764578 4.375343 9 N 9.348863 12.642880 13.126451 8.980486 10.104830 10 C 7.268645 5.814373 5.997356 4.048113 2.083764 11 C 6.607210 3.970464 5.091889 3.779794 1.344192 12 C 4.096370 3.020923 5.802466 2.419224 1.447642 13 C 4.035554 2.884024 4.879451 1.404452 2.488568 14 C 2.848903 2.997890 5.891235 2.441307 3.846248 15 C 3.717725 3.809062 5.631763 2.953823 5.045623 16 C 1.733282 4.215121 7.178945 2.944362 4.279835 17 C 1.718021 6.318467 9.539329 4.985444 5.939571 18 C 2.539616 6.326641 8.790683 4.078130 5.342752 19 C 8.191622 11.531762 12.233372 7.951486 9.113688 20 C 3.986080 7.606981 9.482395 4.744887 6.035279 21 C 4.704314 8.679709 10.820150 6.054631 7.004318 22 C 6.078629 9.901957 11.610855 6.935464 7.902770 23 C 6.760632 10.171834 11.196221 6.737285 7.950737 24 C 6.292514 9.279613 9.909608 5.591473 7.111828 25 C 4.975495 7.966987 8.981548 4.463058 6.105539 26 C 5.265164 2.373901 3.622768 2.358775 2.976326 27 C 6.429370 3.622444 2.346907 2.646247 3.596921 28 C 7.599720 4.074828 1.344862 4.030507 4.596255 29 C 7.843481 3.614765 2.351542 4.944160 5.069165 30 C 6.923733 2.342265 3.608183 4.795829 4.647322 31 C 5.599864 1.354633 4.065332 3.685023 3.638175 32 H 8.069138 6.889187 6.623245 4.774438 3.125356 33 H 6.765617 3.344358 4.896726 4.259866 2.133183 34 H 4.127264 4.781769 5.735750 0.974254 3.238399 35 H 2.848814 2.275481 6.230735 3.357450 4.114839 36 H 2.453916 7.229217 10.618186 6.047989 6.864814 37 H 4.432340 8.683748 11.343115 6.555924 7.250718 38 H 6.777344 10.756261 12.649938 7.952282 8.740437 39 H 7.114989 9.724820 9.754336 5.780522 7.443916 40 H 4.914951 7.361420 7.989670 3.627813 5.629940 41 H 6.571672 4.511216 2.587098 2.247676 3.718831 42 H 8.877652 4.500902 2.596487 5.987580 6.031065 43 H 7.363051 2.555092 4.506516 5.765248 5.380798 44 H 4.130868 2.333192 6.146288 3.360544 2.075375 45 H 3.541822 3.867863 6.737324 2.709495 2.045848 46 H 4.208314 4.652324 5.517199 2.615931 5.170011 47 H 3.467341 4.384637 6.609529 3.938435 5.954723 48 H 4.613260 3.474840 4.914387 3.348019 5.237577 6 7 8 9 10 6 N 0.000000 7 N 2.261270 0.000000 8 N 4.472939 6.431725 0.000000 9 N 9.128573 11.226890 7.624290 0.000000 10 C 1.320049 1.359440 5.759310 9.916919 0.000000 11 C 2.203412 1.321491 5.649777 11.283411 2.088224 12 C 2.438201 3.602020 3.345477 9.962161 3.474988 13 C 3.300595 4.375951 2.955652 9.967379 4.273104 14 C 4.630453 5.868180 2.474333 10.036622 5.726738 15 C 5.748298 6.878659 3.182321 10.375291 6.761128 16 C 4.756827 6.436671 1.302940 8.885029 6.015700 17 C 6.083417 8.071421 2.305143 7.760262 7.401500 18 C 5.280551 7.384470 1.379646 6.862050 6.587586 19 C 8.206328 10.360568 6.482048 1.159853 9.079783 20 C 5.645163 7.872645 2.463308 5.387462 6.875943 21 C 6.530066 8.781145 3.726309 4.831204 7.722920 22 C 7.237434 9.492871 4.871011 3.508694 8.324531 23 C 7.161533 9.376933 5.079525 2.595294 8.154225 24 C 6.362070 8.529094 4.247533 3.509274 7.352493 25 C 5.552851 7.737989 2.868476 4.832030 6.672968 26 C 3.993355 4.275993 4.420657 11.308342 4.589970 27 C 4.333450 4.331892 5.187544 11.482137 4.665360 28 C 5.395289 4.861618 6.538604 12.796653 5.476367 29 C 6.089135 5.319226 7.208915 13.881636 6.153902 30 C 5.852955 5.269886 6.681977 13.747414 6.096691 31 C 4.873541 4.766893 5.351290 12.526038 5.363437 32 H 2.099283 2.151359 6.393248 9.636995 1.080834 33 H 3.231568 2.148727 6.123902 12.219773 3.147814 34 H 3.266099 5.015184 1.926512 8.129287 4.388744 35 H 5.106407 6.101168 3.316519 10.930727 6.141701 36 H 6.955117 8.969226 3.347915 7.718611 8.262337 37 H 6.895435 9.100787 4.065769 5.634874 8.113500 38 H 8.055856 10.295086 5.827836 3.491290 9.112976 39 H 6.623225 8.677307 4.887659 3.492278 7.491552 40 H 5.165126 7.235488 2.525470 5.645553 6.255762 41 H 4.126173 4.411355 4.937786 10.681168 4.472453 42 H 7.025193 6.026019 8.283623 14.884137 6.961618 43 H 6.652003 5.947279 7.440753 14.657119 6.870169 44 H 3.262618 3.968881 4.036974 10.875081 4.124921 45 H 2.522291 4.196035 2.737355 9.113403 3.755940 46 H 5.645055 6.909898 3.002180 9.651596 6.642940 47 H 6.656219 7.875419 3.486641 10.576498 7.732216 48 H 6.074686 6.861018 4.184823 11.331531 6.938800 11 12 13 14 15 11 C 0.000000 12 C 2.522718 0.000000 13 C 3.345949 1.553550 0.000000 14 C 4.760571 2.549278 1.563833 0.000000 15 C 5.839119 3.921336 2.560272 1.535523 0.000000 16 C 5.442953 2.967997 2.521201 1.506475 2.487525 17 C 7.220613 4.774787 4.810205 3.917143 4.684026 18 C 6.668032 4.355158 4.256224 3.668889 4.359716 19 C 10.329442 8.891682 8.888899 8.909378 9.277223 20 C 7.371966 5.318596 5.261185 4.931393 5.495164 21 C 8.340453 6.338405 6.491817 6.137513 6.787162 22 C 9.211207 7.409975 7.553863 7.333987 7.902611 23 C 9.214687 7.603418 7.587623 7.528097 7.942639 24 C 8.347698 6.779761 6.569693 6.589200 6.879336 25 C 7.383623 5.594605 5.322161 5.229832 5.568233 26 C 3.218294 2.512402 1.526217 2.538095 3.003555 27 C 3.605540 3.567734 2.533148 3.629264 3.682372 28 C 4.237252 4.702509 3.806443 4.778970 4.685043 29 C 4.539686 5.064356 4.351014 5.133801 5.126215 30 C 4.232697 4.383404 3.849072 4.427627 4.658920 31 C 3.575739 3.107883 2.562998 3.125096 3.625121 32 H 3.131867 4.461629 5.200897 6.636276 7.615637 33 H 1.080478 2.854955 3.538741 4.813024 5.838136 34 H 4.374169 2.655148 1.924546 2.488264 3.076090 35 H 4.872949 2.750093 2.166477 1.092118 2.154518 36 H 8.144560 5.732772 5.869220 4.953818 5.683951 37 H 8.578576 6.487662 6.781009 6.303429 7.067109 38 H 10.038819 8.262244 8.510220 8.263369 8.883023 39 H 8.601315 7.243057 6.914443 7.064468 7.216420 40 H 6.851279 5.129210 4.619304 4.608401 4.789557 41 H 3.912387 3.807797 2.725389 3.871168 3.833200 42 H 5.363188 6.108935 5.433866 6.185454 6.094078 43 H 4.887616 5.066478 4.698354 5.102196 5.371949 44 H 2.733838 1.090372 2.190334 2.807996 4.226917 45 H 3.309074 1.090316 2.180522 2.761838 4.198611 46 H 6.023253 4.220496 2.781795 2.169500 1.092029 47 H 6.795338 4.715417 3.510921 2.171556 1.092350 48 H 5.800431 4.242378 2.824817 2.173988 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226552 1.365990 0.000000 19 C 7.734889 6.613663 5.702201 0.000000 20 C 3.596558 2.537504 1.474674 4.227609 0.000000 21 C 4.716914 3.034772 2.503540 3.719589 1.400243 22 C 5.972895 4.411626 3.775456 2.453548 2.420876 23 C 6.316430 5.202717 4.266768 1.435441 2.792168 24 C 5.538464 4.939332 3.764789 2.453803 2.421002 25 C 4.155854 3.756620 2.486845 3.720122 1.399856 26 C 3.866629 6.243117 5.748617 10.259053 6.749691 27 C 4.882226 7.240965 6.555112 10.498697 7.364291 28 C 6.137898 8.534819 7.909146 11.834574 8.745814 29 C 6.585723 8.991384 8.551413 12.880031 9.539408 30 C 5.874164 8.214057 7.955358 12.694279 9.079988 31 C 4.527759 6.848229 6.598223 11.451498 7.747372 32 H 6.811780 8.020747 7.118422 8.895123 7.198177 33 H 5.697768 7.609089 7.193332 11.234609 8.049552 34 H 2.453269 4.195571 3.175800 7.072167 3.772567 35 H 2.120046 4.267278 4.329100 9.790059 5.699072 36 H 3.489723 1.079778 2.208767 6.611379 2.940045 37 H 4.822859 2.753560 2.729211 4.584752 2.161129 38 H 6.859505 5.077139 4.648616 2.675347 3.403675 39 H 6.179915 5.875675 4.633376 2.675753 3.403974 40 H 3.778634 4.023002 2.686493 4.593621 2.150927 41 H 4.904149 7.143593 6.283687 9.740825 6.905810 42 H 7.650913 10.059192 9.629256 13.898698 10.611311 43 H 6.517744 8.773087 8.654847 13.585987 9.854549 44 H 3.356410 5.095720 4.951296 9.787982 6.059515 45 H 2.579336 3.930681 3.508901 8.029951 4.423262 46 H 2.771774 4.805818 4.202416 8.590598 5.102898 47 H 2.697494 4.501169 4.416812 9.468617 5.611798 48 H 3.440363 5.716524 5.412526 10.249750 6.538523 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407635 1.399684 0.000000 24 C 2.789221 2.426688 1.399137 0.000000 25 C 2.414384 2.789150 2.407573 1.386119 0.000000 26 C 8.005930 9.042531 8.998268 7.905020 6.702827 27 C 8.679074 9.581380 9.337997 8.132253 7.057055 28 C 10.062271 10.964687 10.698532 9.472648 8.421855 29 C 10.818398 11.820500 11.681222 10.510805 9.378516 30 C 10.293788 11.396428 11.419735 10.343421 9.121517 31 C 8.937280 10.064351 10.147828 9.122140 7.867837 32 H 7.956265 8.389812 8.114111 7.365379 6.877191 33 H 9.046660 10.004952 10.067268 9.182537 8.135156 34 H 5.091902 5.978523 5.818479 4.709416 3.527085 35 H 6.793341 8.061438 8.385716 7.534696 6.162451 36 H 2.942624 4.261968 5.272384 5.281470 4.281276 37 H 1.084402 2.133411 3.385696 3.873387 3.401967 38 H 2.146858 1.083863 2.157564 3.408460 3.872987 39 H 3.873195 3.408569 2.157003 1.083982 2.147640 40 H 3.395674 3.872702 3.390756 2.142449 1.083569 41 H 8.239284 9.026663 8.651341 7.392853 6.419492 42 H 11.896402 12.887360 12.720081 11.530021 10.419654 43 H 11.021343 12.176155 12.282823 11.252851 9.998208 44 H 6.996777 8.149117 8.469512 7.717635 6.493493 45 H 5.341521 6.428999 6.724621 6.024295 4.851546 46 H 6.461639 7.448800 7.319193 6.159522 4.928027 47 H 6.817140 7.974721 8.117611 7.145106 5.828728 48 H 7.844146 8.946288 8.938135 7.824735 6.542649 26 27 28 29 30 26 C 0.000000 27 C 1.393751 0.000000 28 C 2.405794 1.385309 0.000000 29 C 2.825199 2.428896 1.384949 0.000000 30 C 2.443015 2.785969 2.380740 1.390392 0.000000 31 C 1.394881 2.378966 2.720508 2.394059 1.384309 32 H 5.560144 5.493231 6.270902 7.038391 7.091761 33 H 3.049529 3.542902 3.917713 3.899505 3.446011 34 H 3.196771 3.609109 4.993453 5.876960 5.634941 35 H 2.758416 4.040124 4.998657 5.055694 4.099471 36 H 7.296758 8.316151 9.604972 10.031166 9.209356 37 H 8.304541 9.118394 10.487206 11.128948 10.480009 38 H 10.013834 10.597495 11.981679 12.807358 12.337566 39 H 8.132132 8.174936 9.462290 10.593253 10.567488 40 H 5.898444 6.137880 7.480950 8.486512 8.320533 41 H 2.146028 1.081635 2.146004 3.402902 3.867497 42 H 3.908177 3.404861 2.147677 1.083160 2.162228 43 H 3.410117 3.868863 3.377279 2.162213 1.083387 44 H 2.752539 3.992744 4.928278 4.987524 4.058873 45 H 3.461353 4.469163 5.690077 6.121623 5.430937 46 H 3.332490 3.678552 4.770817 5.476260 5.248420 47 H 4.010190 4.743026 5.666752 5.989944 5.425515 48 H 2.668744 3.205838 3.956656 4.270944 3.875671 31 32 33 34 35 31 C 0.000000 32 H 6.400335 0.000000 33 H 2.983979 4.162691 0.000000 34 H 4.434792 5.024551 4.939201 0.000000 35 H 2.823830 7.125624 4.718216 3.491093 0.000000 36 H 7.845876 8.834749 8.537932 5.235787 5.212352 37 H 9.101345 8.413986 9.218328 5.622366 6.806207 38 H 10.990855 9.136213 10.836680 6.999231 8.928206 39 H 9.422668 7.413333 9.462692 4.996032 8.072211 40 H 7.124863 6.524387 7.562946 2.752573 5.623872 41 H 3.367017 5.154988 4.125719 3.169481 4.522614 42 H 3.386792 7.796903 4.661519 6.930367 6.062981 43 H 2.135596 7.884352 3.962075 6.556517 4.572164 44 H 2.821534 5.160966 2.696434 3.633618 2.562769 45 H 4.113802 4.605202 3.796810 2.539784 3.070233 46 H 4.259051 7.389645 6.179941 2.648104 3.061406 47 H 4.432685 8.586357 6.758230 3.889382 2.512503 48 H 3.076821 7.833366 5.640673 3.743017 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726908 2.457407 0.000000 39 H 6.291833 4.957327 4.303440 0.000000 40 H 4.747457 4.298085 4.956548 2.472126 0.000000 41 H 8.219328 8.790114 10.065091 7.333047 5.455614 42 H 11.095091 12.212017 13.878724 11.571705 9.507947 43 H 9.719334 11.123863 13.085523 11.529314 9.238749 44 H 5.985800 7.000101 8.945289 8.242360 6.075980 45 H 4.836187 5.447131 7.240985 6.598901 4.561293 46 H 5.816687 6.899120 8.475748 6.380786 4.040674 47 H 5.393153 7.007555 8.908560 7.556115 5.157893 48 H 6.714357 8.125852 9.936799 8.085773 5.700210 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950476 2.518510 0.000000 44 H 4.475546 5.984471 4.538675 0.000000 45 H 4.538522 7.176789 6.087469 1.771967 0.000000 46 H 3.518159 6.436136 6.082842 4.762119 4.411251 47 H 4.911916 6.909392 6.005930 4.906995 4.852981 48 H 3.563821 5.172179 4.573884 4.424178 4.756202 46 47 48 46 H 0.000000 47 H 1.775965 0.000000 48 H 1.774623 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319169 0.0729746 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4853352689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4428789863 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000106 0.000005 -0.000010 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3662 3592. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3663 3567. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002711 0.000002828 0.000001527 2 9 0.000001849 0.000001931 -0.000000202 3 9 0.000000537 -0.000001217 -0.000002406 4 8 -0.000001154 -0.000001201 0.000002806 5 7 0.000007324 0.000000125 0.000004128 6 7 -0.000004554 0.000000450 -0.000005485 7 7 0.000007656 0.000000188 0.000000020 8 7 0.000000569 -0.000000673 0.000000780 9 7 0.000002226 -0.000004928 0.000000487 10 6 0.000005761 -0.000001828 0.000000596 11 6 -0.000006547 -0.000004831 0.000001107 12 6 0.000001930 0.000003509 0.000000068 13 6 0.000002564 -0.000000228 -0.000004167 14 6 -0.000003796 -0.000001748 -0.000002025 15 6 -0.000000639 0.000004399 0.000001701 16 6 -0.000005389 0.000000458 -0.000000605 17 6 -0.000002930 0.000000792 -0.000000792 18 6 0.000001380 0.000002926 0.000001642 19 6 -0.000000736 -0.000000885 -0.000002874 20 6 0.000001596 0.000000001 0.000000573 21 6 -0.000000170 -0.000000677 0.000002004 22 6 -0.000001249 -0.000000187 -0.000000220 23 6 -0.000000980 -0.000003148 -0.000000280 24 6 0.000000734 -0.000002876 -0.000002260 25 6 -0.000000207 -0.000000131 -0.000002570 26 6 0.000000110 0.000002133 -0.000002773 27 6 -0.000003985 0.000000162 0.000002510 28 6 -0.000001009 -0.000001142 0.000001215 29 6 -0.000000594 0.000001966 -0.000000813 30 6 -0.000003451 0.000001881 0.000003117 31 6 -0.000000793 -0.000000397 0.000001480 32 1 0.000002570 -0.000001616 -0.000000694 33 1 0.000002444 0.000000726 0.000000217 34 1 -0.000001342 -0.000001141 0.000000268 35 1 0.000001057 0.000000582 0.000000805 36 1 0.000000415 0.000000635 0.000000812 37 1 0.000002228 -0.000000700 -0.000000060 38 1 0.000001080 -0.000001091 -0.000000530 39 1 -0.000001097 -0.000001705 -0.000001506 40 1 -0.000001583 -0.000001254 -0.000000431 41 1 -0.000001014 -0.000000097 -0.000001372 42 1 -0.000000637 0.000001382 -0.000000542 43 1 0.000000106 0.000001902 0.000000734 44 1 0.000001079 -0.000000412 0.000001249 45 1 0.000001505 0.000000170 0.000000046 46 1 -0.000001288 0.000000399 -0.000000107 47 1 -0.000002005 0.000002446 0.000001731 48 1 -0.000002281 0.000002123 0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007656 RMS 0.000002203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006571 RMS 0.000001188 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 DE= 9.88D-10 DEPred=-5.53D-11 R=-1.79D+01 Trust test=-1.79D+01 RLast= 3.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00000 0.00001 0.00027 0.00149 0.00315 Eigenvalues --- 0.00393 0.00548 0.00601 0.00692 0.00761 Eigenvalues --- 0.01039 0.01181 0.01333 0.01412 0.01700 Eigenvalues --- 0.01748 0.01929 0.01955 0.02009 0.02037 Eigenvalues --- 0.02054 0.02124 0.02182 0.02207 0.02230 Eigenvalues --- 0.02260 0.02274 0.02325 0.02438 0.02575 Eigenvalues --- 0.02607 0.02961 0.03133 0.03592 0.03683 Eigenvalues --- 0.04126 0.04323 0.04712 0.04956 0.05248 Eigenvalues --- 0.05372 0.05604 0.05775 0.05826 0.06167 Eigenvalues --- 0.06904 0.07336 0.07758 0.08231 0.10648 Eigenvalues --- 0.11007 0.11209 0.11662 0.12335 0.13877 Eigenvalues --- 0.13973 0.14465 0.14778 0.15067 0.15287 Eigenvalues --- 0.15482 0.15683 0.15909 0.16023 0.16216 Eigenvalues --- 0.16857 0.17263 0.17383 0.18305 0.18475 Eigenvalues --- 0.19624 0.19739 0.20701 0.20896 0.21742 Eigenvalues --- 0.21906 0.22076 0.22499 0.22712 0.23013 Eigenvalues --- 0.23312 0.24151 0.24268 0.25038 0.25428 Eigenvalues --- 0.25861 0.26961 0.27761 0.28503 0.29469 Eigenvalues --- 0.29921 0.31163 0.32430 0.33040 0.33553 Eigenvalues --- 0.33928 0.34128 0.34311 0.34681 0.34692 Eigenvalues --- 0.34970 0.35011 0.35370 0.35456 0.35492 Eigenvalues --- 0.35542 0.35664 0.35796 0.35984 0.36033 Eigenvalues --- 0.36396 0.36950 0.37211 0.38577 0.38749 Eigenvalues --- 0.40455 0.41859 0.42065 0.42953 0.43414 Eigenvalues --- 0.43966 0.44936 0.45644 0.45804 0.46232 Eigenvalues --- 0.47694 0.48021 0.48270 0.49047 0.49438 Eigenvalues --- 0.49731 0.50883 0.52011 0.52877 0.57231 Eigenvalues --- 0.59501 0.66213 1.26175 Eigenvalue 1 is 7.13D-12 Eigenvector: D66 D68 D38 D64 D32 1 0.25480 0.25297 -0.22571 0.21231 -0.19093 D36 D35 D73 D42 D74 1 -0.17493 -0.17351 -0.16769 -0.16757 -0.16331 Eigenvalue 2 is 1.08D-05 Eigenvector: D6 D76 D7 D5 D81 1 -0.26822 -0.25492 -0.23617 -0.21220 0.18166 D13 D9 D78 D75 D12 1 0.18150 -0.17576 -0.17340 -0.16188 0.15620 En-DIIS/RFO-DIIS IScMMF= 0 using points: 190 189 188 187 186 RFO step: Lambda=-6.52510260D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04312 0.45791 0.38191 0.40543 -0.28836 Iteration 1 RMS(Cart)= 0.00011525 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 3.27543 0.00000 -0.00001 0.00003 0.00002 3.27545 R2 3.24659 0.00000 0.00000 -0.00003 -0.00003 3.24656 R3 2.55989 0.00000 0.00000 0.00001 0.00000 2.55989 R4 2.54142 0.00000 0.00000 0.00000 0.00000 2.54142 R5 2.65403 0.00000 0.00000 -0.00002 -0.00002 2.65401 R6 1.84107 0.00000 0.00000 -0.00001 0.00000 1.84107 R7 2.55559 0.00000 -0.00002 -0.00002 -0.00004 2.55556 R8 2.54016 0.00000 0.00000 0.00000 0.00000 2.54016 R9 2.73565 0.00000 0.00001 -0.00003 -0.00002 2.73562 R10 2.49453 0.00000 0.00001 0.00000 0.00000 2.49453 R11 2.56897 0.00000 0.00000 0.00002 0.00002 2.56899 R12 2.49726 0.00001 0.00001 0.00002 0.00003 2.49729 R13 2.46220 0.00000 0.00001 -0.00002 -0.00001 2.46219 R14 2.60715 0.00000 0.00000 0.00001 0.00002 2.60717 R15 2.19181 0.00000 0.00000 0.00000 0.00001 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00001 0.00001 0.00002 2.93580 R19 2.06050 0.00000 0.00000 0.00001 0.00001 2.06051 R20 2.06040 0.00000 0.00000 -0.00002 -0.00002 2.06038 R21 2.95522 0.00000 0.00001 0.00003 0.00004 2.95526 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90172 0.00000 -0.00001 0.00000 -0.00002 2.90170 R24 2.84683 0.00000 0.00001 0.00000 0.00000 2.84683 R25 2.06380 0.00000 -0.00001 0.00000 -0.00001 2.06379 R26 2.06364 0.00000 0.00000 -0.00001 -0.00001 2.06363 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00001 -0.00001 0.00000 2.58134 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00001 -0.00001 0.00000 2.78673 R32 2.71259 0.00000 0.00000 -0.00001 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 0.00001 0.00001 2.64536 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61839 R36 2.04922 0.00000 0.00000 0.00000 -0.00001 2.04922 R37 2.64502 0.00000 0.00000 0.00001 0.00002 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00001 0.00001 2.64400 R40 2.61939 0.00000 0.00000 -0.00001 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 -0.00001 -0.00001 -0.00002 2.63379 R44 2.63594 0.00000 0.00000 -0.00001 -0.00001 2.63594 R45 2.61785 0.00000 0.00000 0.00001 0.00001 2.61787 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00001 -0.00002 -0.00001 2.62745 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00001 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56331 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86068 0.00000 -0.00001 0.00000 -0.00001 1.86067 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25558 0.00000 0.00000 0.00000 -0.00001 2.25557 A6 1.78836 0.00000 0.00001 0.00001 0.00001 1.78837 A7 1.78571 0.00000 0.00000 -0.00002 -0.00002 1.78569 A8 1.95767 0.00000 0.00000 -0.00001 -0.00001 1.95766 A9 2.00895 0.00000 -0.00001 0.00001 0.00000 2.00895 A10 2.12276 0.00000 0.00001 0.00000 0.00001 2.12277 A11 2.15145 0.00000 0.00000 -0.00001 -0.00001 2.15144 A12 1.92894 0.00000 0.00000 0.00001 0.00000 1.92895 A13 2.14435 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20986 0.00000 -0.00001 -0.00001 -0.00002 2.20984 A15 1.95449 0.00000 0.00001 0.00002 0.00003 1.95452 A16 1.90067 0.00000 0.00001 0.00001 0.00002 1.90069 A17 1.86025 0.00000 0.00000 0.00000 -0.00001 1.86024 A18 1.93132 0.00000 0.00000 -0.00002 -0.00002 1.93130 A19 1.91788 0.00000 -0.00001 0.00002 0.00001 1.91790 A20 1.89710 0.00000 0.00000 -0.00003 -0.00004 1.89707 A21 1.91356 0.00000 0.00000 0.00002 0.00002 1.91358 A22 1.92946 0.00000 -0.00001 0.00001 0.00000 1.92946 A23 1.86960 0.00000 0.00002 0.00001 0.00003 1.86963 A24 1.91502 0.00000 0.00000 0.00001 0.00001 1.91503 A25 1.90809 0.00000 0.00000 -0.00003 -0.00003 1.90806 A26 1.92754 0.00000 0.00000 -0.00003 -0.00004 1.92750 A27 1.94412 0.00000 -0.00001 0.00000 -0.00002 1.94411 A28 1.92662 0.00000 0.00001 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00001 0.00001 0.00001 1.88490 A30 1.91484 0.00000 0.00000 0.00002 0.00002 1.91486 A31 1.90224 0.00000 0.00000 -0.00001 -0.00001 1.90222 A32 1.88994 0.00000 0.00000 -0.00001 -0.00001 1.88993 A33 1.92283 0.00000 0.00000 -0.00002 -0.00002 1.92281 A34 1.92533 0.00000 -0.00001 0.00001 0.00001 1.92534 A35 1.92877 0.00000 -0.00001 -0.00002 -0.00003 1.92875 A36 1.89867 0.00000 0.00000 0.00001 0.00001 1.89869 A37 1.89666 0.00000 0.00000 0.00001 0.00001 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00001 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 -0.00002 -0.00002 2.14634 A41 2.15196 0.00000 0.00000 0.00002 0.00002 2.15198 A42 1.92595 0.00000 0.00000 0.00000 0.00001 1.92596 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 -0.00001 0.00001 0.00000 1.99295 A46 2.08175 0.00000 0.00001 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11336 0.00000 0.00000 -0.00001 -0.00001 2.11335 A49 2.09043 0.00000 0.00000 0.00001 0.00001 2.09044 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00001 0.00001 2.10029 A53 2.07646 0.00000 0.00000 -0.00001 -0.00001 2.07644 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 -0.00001 0.00000 2.09922 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 -0.00001 -0.00001 2.09184 A58 2.09287 0.00000 0.00000 0.00001 0.00002 2.09289 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08789 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09959 0.00000 0.00000 0.00001 0.00001 2.09959 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00000 0.00002 0.00002 2.09925 A67 2.13976 0.00000 0.00000 -0.00001 -0.00001 2.13975 A68 2.04377 0.00000 0.00000 -0.00001 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 -0.00001 0.00000 2.08882 A71 2.10131 0.00000 -0.00001 0.00001 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A73 2.07603 0.00000 0.00000 -0.00001 -0.00001 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 -0.00001 -0.00001 2.10252 A77 2.11864 0.00000 0.00000 0.00001 0.00001 2.11865 A78 2.08163 0.00000 0.00000 0.00000 -0.00001 2.08162 A79 2.11829 0.00000 0.00000 0.00001 0.00001 2.11830 A80 2.08326 0.00000 0.00001 -0.00001 0.00000 2.08326 A81 2.08377 0.00000 0.00000 -0.00001 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 -0.00001 2.05168 A83 2.14768 0.00000 0.00000 0.00001 0.00001 2.14769 A84 3.14149 0.00000 0.00000 -0.00001 -0.00002 3.14148 A85 3.14190 0.00000 0.00001 -0.00001 0.00000 3.14190 D1 0.00027 0.00000 -0.00002 -0.00004 -0.00006 0.00021 D2 3.12765 0.00000 -0.00001 0.00002 0.00001 3.12766 D3 0.00805 0.00000 0.00002 0.00004 0.00006 0.00811 D4 -3.11310 0.00000 0.00003 0.00000 0.00003 -3.11307 D5 1.26403 0.00000 0.00003 -0.00014 -0.00011 1.26391 D6 -0.84945 0.00000 0.00004 -0.00018 -0.00014 -0.84959 D7 -2.95046 0.00000 0.00004 -0.00015 -0.00012 -2.95058 D8 0.00509 0.00000 0.00000 -0.00001 -0.00001 0.00509 D9 3.08665 0.00000 0.00000 -0.00012 -0.00011 3.08653 D10 -0.00611 0.00000 0.00000 0.00000 0.00000 -0.00611 D11 -3.14020 0.00000 0.00000 0.00003 0.00003 -3.14017 D12 -3.08129 0.00000 0.00000 0.00012 0.00012 -3.08118 D13 0.06780 0.00000 0.00000 0.00015 0.00015 0.06795 D14 -1.58284 0.00000 -0.00001 0.00008 0.00007 -1.58277 D15 2.55872 0.00000 -0.00001 0.00008 0.00007 2.55879 D16 0.51501 0.00000 -0.00002 0.00012 0.00010 0.51511 D17 1.48571 0.00000 0.00000 -0.00005 -0.00006 1.48565 D18 -0.65591 0.00000 -0.00001 -0.00005 -0.00006 -0.65598 D19 -2.69963 0.00000 -0.00001 -0.00001 -0.00003 -2.69966 D20 -0.00262 0.00000 -0.00001 0.00001 0.00001 -0.00261 D21 3.13201 0.00000 -0.00001 0.00003 0.00002 3.13203 D22 -0.00087 0.00000 0.00001 -0.00002 -0.00001 -0.00088 D23 -3.13537 0.00000 0.00001 -0.00004 -0.00002 -3.13539 D24 0.00414 0.00000 -0.00001 0.00001 0.00000 0.00414 D25 3.13788 0.00000 0.00000 -0.00002 -0.00002 3.13786 D26 -0.00853 0.00000 0.00001 0.00002 0.00004 -0.00849 D27 -3.13586 0.00000 0.00000 -0.00003 -0.00003 -3.13589 D28 0.01514 0.00000 0.00001 0.00001 0.00001 0.01515 D29 -3.13628 0.00000 -0.00004 0.00001 -0.00003 -3.13630 D30 0.95244 0.00000 0.00000 -0.00008 -0.00007 0.95237 D31 3.07461 0.00000 -0.00001 -0.00004 -0.00005 3.07456 D32 -1.09226 0.00000 -0.00002 -0.00009 -0.00011 -1.09237 D33 3.07656 0.00000 0.00002 -0.00006 -0.00004 3.07652 D34 -1.08445 0.00000 0.00000 -0.00002 -0.00002 -1.08447 D35 1.03186 0.00000 0.00000 -0.00007 -0.00008 1.03178 D36 -1.11145 0.00000 0.00001 -0.00010 -0.00009 -1.11155 D37 1.01072 0.00000 -0.00001 -0.00006 -0.00007 1.01065 D38 3.12703 0.00000 -0.00001 -0.00011 -0.00013 3.12690 D39 -1.04220 0.00000 -0.00002 -0.00004 -0.00006 -1.04226 D40 1.08959 0.00000 -0.00002 -0.00002 -0.00005 1.08955 D41 -3.13048 0.00000 -0.00001 -0.00003 -0.00005 -3.13052 D42 3.12838 0.00000 -0.00001 -0.00009 -0.00010 3.12828 D43 -1.02302 0.00000 -0.00001 -0.00007 -0.00008 -1.02310 D44 1.04009 0.00000 0.00000 -0.00008 -0.00008 1.04001 D45 1.02381 0.00000 0.00000 -0.00004 -0.00005 1.02377 D46 -3.12758 0.00000 -0.00001 -0.00002 -0.00003 -3.12761 D47 -1.06447 0.00000 0.00000 -0.00003 -0.00003 -1.06450 D48 -0.02883 0.00000 -0.00001 -0.00004 -0.00006 -0.02889 D49 -3.13851 0.00000 -0.00001 0.00000 -0.00002 -3.13852 D50 2.04342 0.00000 -0.00001 -0.00002 -0.00003 2.04339 D51 -1.06626 0.00000 -0.00001 0.00002 0.00001 -1.06625 D52 -2.13107 0.00000 -0.00001 -0.00005 -0.00006 -2.13112 D53 1.04244 0.00000 -0.00001 -0.00001 -0.00002 1.04243 D54 1.00710 0.00000 -0.00009 -0.00001 -0.00010 1.00701 D55 3.10358 0.00000 -0.00009 0.00001 -0.00008 3.10350 D56 -1.08907 0.00000 -0.00009 0.00001 -0.00009 -1.08916 D57 -1.13148 0.00000 -0.00009 -0.00001 -0.00010 -1.13158 D58 0.96500 0.00000 -0.00009 0.00000 -0.00009 0.96491 D59 3.05554 0.00000 -0.00009 0.00000 -0.00010 3.05544 D60 3.08507 0.00000 -0.00009 0.00000 -0.00010 3.08497 D61 -1.10163 0.00000 -0.00009 0.00001 -0.00009 -1.10172 D62 0.98890 0.00000 -0.00010 0.00001 -0.00009 0.98881 D63 2.36964 0.00000 0.00001 0.00005 0.00005 2.36969 D64 -0.78752 0.00000 0.00001 0.00011 0.00012 -0.78740 D65 -1.76461 0.00000 -0.00001 0.00006 0.00005 -1.76457 D66 1.36141 0.00000 0.00000 0.00012 0.00012 1.36153 D67 0.30962 0.00000 -0.00001 0.00005 0.00004 0.30966 D68 -2.84754 0.00000 0.00000 0.00011 0.00011 -2.84743 D69 -0.01463 0.00000 -0.00002 -0.00003 -0.00006 -0.01469 D70 3.13762 0.00000 0.00002 -0.00004 -0.00001 3.13761 D71 3.10446 0.00000 -0.00003 0.00000 -0.00002 3.10444 D72 -0.02647 0.00000 0.00002 0.00000 0.00002 -0.02645 D73 2.83190 0.00000 0.00009 -0.00016 -0.00007 2.83183 D74 -0.30746 0.00000 0.00005 -0.00019 -0.00014 -0.30760 D75 -0.32085 0.00000 0.00004 -0.00016 -0.00012 -0.32097 D76 2.82298 0.00000 0.00000 -0.00018 -0.00018 2.82280 D77 3.13259 0.00000 -0.00003 -0.00004 -0.00007 3.13252 D78 -0.02755 0.00000 -0.00002 -0.00006 -0.00008 -0.02763 D79 -0.01122 0.00000 0.00000 -0.00001 -0.00001 -0.01123 D80 3.11182 0.00000 0.00001 -0.00003 -0.00002 3.11180 D81 -3.13624 0.00000 0.00003 0.00008 0.00011 -3.13612 D82 -0.00113 0.00000 0.00002 0.00002 0.00003 -0.00109 D83 0.00755 0.00000 0.00000 0.00006 0.00005 0.00760 D84 -3.14053 0.00000 -0.00002 -0.00001 -0.00003 -3.14056 D85 0.00728 0.00000 -0.00001 -0.00004 -0.00004 0.00724 D86 3.13921 0.00000 0.00000 -0.00003 -0.00002 3.13918 D87 -3.11600 0.00000 -0.00002 -0.00002 -0.00003 -3.11604 D88 0.01592 0.00000 -0.00001 -0.00001 -0.00002 0.01590 D89 3.13800 0.00000 -0.00001 0.00007 0.00006 3.13806 D90 0.00041 0.00000 0.00000 0.00004 0.00005 0.00045 D91 0.00605 0.00000 -0.00002 0.00006 0.00005 0.00610 D92 -3.13154 0.00000 0.00000 0.00003 0.00003 -3.13151 D93 3.14158 0.00000 0.00001 -0.00003 -0.00002 3.14156 D94 0.00315 0.00000 0.00001 -0.00001 0.00000 0.00314 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14074 0.00000 -0.00001 0.00002 0.00001 3.14075 D97 -0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00007 D98 -3.13510 0.00000 0.00001 0.00002 0.00003 -3.13507 D99 3.13841 0.00000 0.00001 -0.00007 -0.00006 3.13834 D100 0.00332 0.00000 0.00002 0.00000 0.00002 0.00334 D101 -3.10965 0.00000 0.00001 0.00005 0.00005 -3.10959 D102 0.02718 0.00000 0.00000 0.00002 0.00002 0.02720 D103 0.00174 0.00000 0.00001 0.00001 0.00002 0.00176 D104 3.13857 0.00000 0.00000 -0.00001 -0.00001 3.13855 D105 -0.02217 0.00000 0.00000 0.00002 0.00002 -0.02215 D106 3.10871 0.00000 -0.00001 -0.00002 -0.00003 3.10868 D107 -3.13280 0.00000 0.00000 0.00006 0.00006 -3.13274 D108 -0.00192 0.00000 -0.00001 0.00002 0.00001 -0.00191 D109 3.13918 0.00000 0.00000 -0.00004 -0.00004 3.13914 D110 -0.00043 0.00000 0.00001 -0.00001 -0.00001 -0.00044 D111 0.00239 0.00000 0.00001 -0.00002 -0.00001 0.00238 D112 -3.13722 0.00000 0.00001 0.00001 0.00002 -3.13720 D113 -3.14042 0.00000 -0.00001 0.00002 0.00001 -3.14041 D114 0.00062 0.00000 -0.00001 0.00006 0.00005 0.00067 D115 -0.00082 0.00000 -0.00001 -0.00001 -0.00003 -0.00084 D116 3.14022 0.00000 -0.00002 0.00003 0.00002 3.14024 D117 0.00067 0.00000 0.00001 0.00004 0.00005 0.00072 D118 3.14115 0.00000 0.00000 0.00002 0.00003 3.14118 D119 -3.14036 0.00000 0.00001 -0.00001 0.00000 -3.14036 D120 0.00012 0.00000 0.00001 -0.00003 -0.00002 0.00010 D121 3.13178 0.00000 -0.00001 -0.00008 -0.00009 3.13168 D122 0.00071 0.00000 0.00001 -0.00005 -0.00004 0.00067 D123 -0.00873 0.00000 -0.00001 -0.00006 -0.00007 -0.00880 D124 -3.13979 0.00000 0.00001 -0.00003 -0.00002 -3.13981 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000430 0.000006 NO RMS Displacement 0.000115 0.000004 NO Predicted change in Energy=-1.053046D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992886 7.927467 6.677107 2 9 0 -2.007215 10.812226 2.835747 3 9 0 2.411839 9.469946 -0.000293 4 8 0 1.073011 8.393447 4.470998 5 7 0 1.117277 11.169545 5.084566 6 7 0 2.151538 10.906332 5.915142 7 7 0 2.700081 12.550323 4.462635 8 7 0 -0.511306 7.358161 6.486162 9 7 0 3.789648 4.281999 11.978852 10 6 0 3.071536 11.758867 5.503654 11 6 0 1.464485 12.144966 4.227330 12 6 0 -0.104914 10.396109 5.145216 13 6 0 -0.064486 9.168986 4.193331 14 6 0 -1.365176 8.319339 4.372062 15 6 0 -1.373695 7.104182 3.433378 16 6 0 -1.499315 7.859159 5.800247 17 6 0 -2.209233 7.235514 8.040420 18 6 0 -0.890888 7.007080 7.765265 19 6 0 2.997791 4.744378 11.268616 20 6 0 0.109763 6.429079 8.681385 21 6 0 -0.108297 6.398743 10.064213 22 6 0 0.832896 5.843955 10.916409 23 6 0 2.017534 5.316339 10.389728 24 6 0 2.251286 5.348920 9.010633 25 6 0 1.300653 5.902585 8.167381 26 6 0 0.062340 9.652405 2.751260 27 6 0 1.187865 9.325642 1.996981 28 6 0 1.313063 9.799980 0.701439 29 6 0 0.352644 10.600523 0.105781 30 6 0 -0.775908 10.932655 0.846884 31 6 0 -0.899471 10.457725 2.141292 32 1 0 4.042526 11.816061 5.974940 33 1 0 0.795269 12.524364 3.468624 34 1 0 0.904989 7.946826 5.320389 35 1 0 -2.219813 8.956898 4.135792 36 1 0 -2.757747 7.021856 8.945630 37 1 0 -1.011431 6.825990 10.485791 38 1 0 0.658339 5.825961 11.985969 39 1 0 3.169961 4.940282 8.605584 40 1 0 1.475456 5.924122 7.098221 41 1 0 1.961262 8.705698 2.429950 42 1 0 0.485091 10.954123 -0.909434 43 1 0 -1.559325 11.555870 0.432655 44 1 0 -0.946182 11.045182 4.900478 45 1 0 -0.210499 10.061438 6.177502 46 1 0 -0.494461 6.482349 3.614461 47 1 0 -2.270255 6.502741 3.599757 48 1 0 -1.365003 7.426669 2.389828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904021 0.000000 3 F 8.727998 5.419675 0.000000 4 O 4.649255 4.244093 4.789963 0.000000 5 N 5.471809 3.866176 5.515462 2.843438 0.000000 6 N 5.993273 5.175593 6.092892 3.092469 1.352344 7 N 7.660584 5.275072 5.430427 4.463971 2.190574 8 N 2.553196 5.243457 7.421490 2.764555 4.375317 9 N 9.348835 12.642937 13.126807 8.980646 10.105001 10 C 7.268688 5.814428 5.997316 4.048028 2.083762 11 C 6.607333 3.970567 5.091759 3.779751 1.344192 12 C 4.096494 3.020852 5.802421 2.419242 1.447630 13 C 4.035596 2.884002 4.879472 1.404443 2.488594 14 C 2.848901 2.997826 5.891283 2.441318 3.846285 15 C 3.717708 3.808950 5.631803 2.953850 5.045646 16 C 1.733292 4.215071 7.178999 2.944356 4.279884 17 C 1.718003 6.318410 9.539395 4.985450 5.939642 18 C 2.539606 6.326569 8.790768 4.078126 5.342751 19 C 8.191595 11.531788 12.233669 7.951610 9.113813 20 C 3.986067 7.606908 9.482507 4.744886 6.035247 21 C 4.704290 8.679599 10.820243 6.054618 7.004247 22 C 6.078595 9.901870 11.610997 6.935480 7.902732 23 C 6.760610 10.171824 11.196449 6.737365 7.950800 24 C 6.292503 9.279642 9.909865 5.591580 7.111937 25 C 4.975494 7.966987 8.981742 4.463122 6.105591 26 C 5.265176 2.373896 3.622772 2.358798 2.976394 27 C 6.429396 3.622430 2.346921 2.646306 3.596963 28 C 7.599743 4.074821 1.344864 4.030574 4.596286 29 C 7.843476 3.614757 2.351540 4.944212 5.069197 30 C 6.923702 2.342264 3.608179 4.795861 4.647388 31 C 5.599840 1.354635 4.065325 3.685032 3.638245 32 H 8.069152 6.889237 6.623202 4.774322 3.125353 33 H 6.765792 3.344529 4.896545 4.259856 2.133189 34 H 4.127285 4.781725 5.735865 0.974252 3.238301 35 H 2.848798 2.275424 6.230780 3.357459 4.114869 36 H 2.453899 7.229168 10.618253 6.048000 6.864907 37 H 4.432323 8.683595 11.343158 6.555880 7.250593 38 H 6.777300 10.756141 12.650054 7.952278 8.740359 39 H 7.114983 9.724911 9.754677 5.780688 7.444111 40 H 4.914958 7.361470 7.989905 3.627924 5.630058 41 H 6.571724 4.511202 2.587118 2.247746 3.718849 42 H 8.877644 4.500901 2.596473 5.987633 6.031094 43 H 7.362987 2.555086 4.506513 5.765269 5.380866 44 H 4.131047 2.333061 6.146155 3.360549 2.075384 45 H 3.541908 3.867712 6.737334 2.709566 2.045824 46 H 4.208360 4.652167 5.517133 2.615897 5.169982 47 H 3.467293 4.384582 6.609589 3.938433 5.954753 48 H 4.613194 3.474662 4.914488 3.348110 5.237599 6 7 8 9 10 6 N 0.000000 7 N 2.261278 0.000000 8 N 4.472843 6.431657 0.000000 9 N 9.128734 11.227015 7.624344 0.000000 10 C 1.320050 1.359449 5.759192 9.917028 0.000000 11 C 2.203398 1.321506 5.649741 11.283560 2.088226 12 C 2.438174 3.602020 3.345508 9.962356 3.474971 13 C 3.300570 4.375933 2.955640 9.967514 4.273062 14 C 4.630433 5.868197 2.474344 10.036712 5.726715 15 C 5.748284 6.878624 3.182407 10.375450 6.761081 16 C 4.756805 6.436703 1.302935 8.885064 6.015677 17 C 6.083424 8.071499 2.305150 7.760223 7.401515 18 C 5.280481 7.384441 1.379654 6.862055 6.587501 19 C 8.206431 10.360636 6.482090 1.159857 9.079828 20 C 5.645064 7.872561 2.463315 5.387467 6.875806 21 C 6.529932 8.781036 3.726305 4.831192 7.722756 22 C 7.237344 9.492783 4.871015 3.508686 8.324398 23 C 7.161557 9.376930 5.079556 2.595297 8.154189 24 C 6.362142 8.529121 4.247578 3.509303 7.352492 25 C 5.552843 7.737955 2.868517 4.832051 6.672893 26 C 3.993399 4.276028 4.420647 11.308517 4.590002 27 C 4.333501 4.331837 5.187572 11.482393 4.665357 28 C 5.395345 4.861564 6.538640 12.796938 5.476380 29 C 6.089189 5.319245 7.208924 13.881880 6.153956 30 C 5.853022 5.270010 6.681952 13.747591 6.096799 31 C 4.873587 4.767009 5.351249 12.526174 5.363520 32 H 2.099290 2.151364 6.393091 9.637064 1.080834 33 H 3.231555 2.148730 6.123915 12.219938 3.147813 34 H 3.265929 5.015005 1.926511 8.129413 4.388527 35 H 5.106378 6.101220 3.316504 10.930778 6.141698 36 H 6.955149 8.969340 3.347922 7.718525 8.262385 37 H 6.895245 9.100643 4.065755 5.634846 8.113296 38 H 8.055728 10.294965 5.827828 3.491269 9.112809 39 H 6.623399 8.677415 4.887721 3.492318 7.491646 40 H 5.165189 7.235506 2.525531 5.645583 6.255746 41 H 4.126203 4.411213 4.937844 10.681462 4.472383 42 H 7.025252 6.026040 8.283633 14.884396 6.961682 43 H 6.652072 5.947454 7.440703 14.657264 6.870307 44 H 3.262620 3.968927 4.037033 10.875298 4.124951 45 H 2.522280 4.196044 2.737420 9.113658 3.755940 46 H 5.645004 6.909761 3.002332 9.651848 6.642818 47 H 6.656191 7.875407 3.486686 10.576548 7.732167 48 H 6.074698 6.860996 4.184906 11.331758 6.938785 11 12 13 14 15 11 C 0.000000 12 C 2.522703 0.000000 13 C 3.345947 1.553560 0.000000 14 C 4.760604 2.549314 1.563854 0.000000 15 C 5.839104 3.921350 2.560269 1.535515 0.000000 16 C 5.443007 2.968086 2.521222 1.506477 2.487537 17 C 7.220705 4.774906 4.810234 3.917137 4.684038 18 C 6.668031 4.355219 4.256230 3.668897 4.359791 19 C 10.329542 8.891843 8.889002 8.909449 9.277366 20 C 7.371922 5.318638 5.261186 4.931409 5.495270 21 C 8.340379 6.338413 6.491797 6.137510 6.787257 22 C 9.211157 7.410011 7.553866 7.333998 7.902719 23 C 9.214725 7.603536 7.587689 7.528150 7.942772 24 C 8.347771 6.779915 6.569787 6.589274 6.879477 25 C 7.383641 5.594717 5.322222 5.229894 5.568371 26 C 3.218331 2.512388 1.526220 2.538082 3.003485 27 C 3.605490 3.567711 2.533156 3.629279 3.682351 28 C 4.237192 4.702466 3.806456 4.778988 4.685028 29 C 4.539677 5.064292 4.351019 5.133796 5.126163 30 C 4.232785 4.383352 3.849073 4.427588 4.658810 31 C 3.575839 3.107842 2.562990 3.125046 3.625001 32 H 3.131871 4.461610 5.200835 6.636228 7.615563 33 H 1.080476 2.854954 3.538777 4.813103 5.838153 34 H 4.374036 2.655104 1.924530 2.488320 3.076241 35 H 4.873008 2.750103 2.166501 1.092113 2.154498 36 H 8.144682 5.732909 5.869256 4.953811 5.683951 37 H 8.578461 6.487624 6.780957 6.303405 7.067189 38 H 10.038734 8.262246 8.510200 8.263361 8.883120 39 H 8.601466 7.243273 6.914590 7.064574 7.216577 40 H 6.851352 5.129373 4.619410 4.608492 4.789706 41 H 3.912279 3.807787 2.725399 3.871208 3.833231 42 H 5.363176 6.108868 5.433871 6.185448 6.094025 43 H 4.887742 5.066418 4.698345 5.102132 5.371809 44 H 2.733856 1.090377 2.190332 2.808024 4.226894 45 H 3.309052 1.090306 2.180533 2.761848 4.198644 46 H 6.023147 4.220483 2.781724 2.169478 1.092026 47 H 6.795354 4.715449 3.510927 2.171555 1.092351 48 H 5.800409 4.242353 2.824825 2.173962 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431315 0.000000 18 C 2.226549 1.365989 0.000000 19 C 7.734913 6.613630 5.702202 0.000000 20 C 3.596556 2.537502 1.474674 4.227610 0.000000 21 C 4.716901 3.034775 2.503534 3.719582 1.400245 22 C 5.972886 4.411609 3.775447 2.453546 2.420873 23 C 6.316446 5.202695 4.266770 1.435440 2.792170 24 C 5.538491 4.939310 3.764797 2.453819 2.421006 25 C 4.155878 3.756609 2.486857 3.720132 1.399862 26 C 3.866629 6.243126 5.748621 10.259189 6.749701 27 C 4.882247 7.240998 6.555154 10.498906 7.364348 28 C 6.137923 8.534852 7.909193 11.834807 8.745881 29 C 6.585725 8.991385 8.551427 12.880223 9.539440 30 C 5.874139 8.214027 7.955336 12.694412 9.079979 31 C 4.527727 6.848200 6.598190 11.451596 7.747346 32 H 6.811725 8.020730 7.118296 8.895121 7.197989 33 H 5.697870 7.609224 7.193378 11.234731 8.049553 34 H 2.453289 4.195582 3.175802 7.072263 3.772563 35 H 2.120038 4.267247 4.329078 9.790092 5.699054 36 H 3.489722 1.079778 2.208764 6.611307 2.940038 37 H 4.822840 2.753593 2.729209 4.584734 2.161134 38 H 6.859484 5.077122 4.648601 2.675341 3.403669 39 H 6.179959 5.875647 4.633388 2.675773 3.403979 40 H 3.778673 4.022987 2.686509 4.593636 2.150931 41 H 4.904194 7.143657 6.283761 9.741071 6.905901 42 H 7.650914 10.059191 9.629271 13.898903 10.611347 43 H 6.517693 8.773024 8.654795 13.586088 9.854511 44 H 3.356529 5.095891 4.951397 9.788168 6.059594 45 H 2.579419 3.930808 3.508993 8.030174 4.423351 46 H 2.771823 4.805915 4.202580 8.590836 5.103101 47 H 2.697476 4.501130 4.416840 9.468662 5.611849 48 H 3.440355 5.716507 5.412593 10.249952 6.538639 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407636 1.399692 0.000000 24 C 2.789228 2.426700 1.399144 0.000000 25 C 2.414391 2.789156 2.407578 1.386118 0.000000 26 C 8.005918 9.042550 8.998358 7.905139 6.702905 27 C 8.679113 9.581458 9.338150 8.132434 7.057185 28 C 10.062317 10.964775 10.698703 9.472850 8.422002 29 C 10.818401 11.820544 11.681354 10.510974 9.378632 30 C 10.293747 11.396423 11.419816 10.343539 9.121589 31 C 8.937225 10.064326 10.147880 9.122226 7.867884 32 H 7.956056 8.389630 8.114021 7.365317 6.877053 33 H 9.046628 10.004938 10.067336 9.182639 8.135213 34 H 5.091874 5.978520 5.818541 4.709515 3.527156 35 H 6.793294 8.061403 8.385732 7.534741 6.162485 36 H 2.942632 4.261940 5.272334 5.281415 4.281243 37 H 1.084399 2.133394 3.385691 3.873390 3.401975 38 H 2.146848 1.083860 2.157570 3.408471 3.872991 39 H 3.873200 3.408579 2.157007 1.083980 2.147641 40 H 3.395681 3.872708 3.390762 2.142449 1.083569 41 H 8.239362 9.026780 8.651530 7.393068 6.419653 42 H 11.896408 12.887410 12.720222 11.530198 10.419776 43 H 11.021269 12.176116 12.282873 11.252942 9.998254 44 H 6.996829 8.149190 8.469658 7.717809 6.493629 45 H 5.341564 6.429081 6.724801 6.024520 4.851727 46 H 6.461843 7.449018 7.319422 6.159745 4.928249 47 H 6.817190 7.974769 8.117659 7.145153 5.828787 48 H 7.844241 8.946414 8.938313 7.824937 6.542833 26 27 28 29 30 26 C 0.000000 27 C 1.393742 0.000000 28 C 2.405796 1.385316 0.000000 29 C 2.825202 2.428901 1.384949 0.000000 30 C 2.443020 2.785968 2.380737 1.390386 0.000000 31 C 1.394877 2.378952 2.720499 2.394053 1.384311 32 H 5.560162 5.493217 6.270914 7.038452 7.091873 33 H 3.049582 3.542836 3.917613 3.899461 3.446107 34 H 3.196792 3.609181 4.993536 5.877018 5.634966 35 H 2.758420 4.040143 4.998678 5.055693 4.099438 36 H 7.296773 8.316189 9.605006 10.031168 9.209328 37 H 8.304491 9.118391 10.487203 11.128900 10.479919 38 H 10.013828 10.597549 11.981740 12.807372 12.337528 39 H 8.132314 8.175189 9.462570 10.593501 10.567679 40 H 5.898564 6.138053 7.481140 8.486675 8.320653 41 H 2.146019 1.081635 2.146012 3.402908 3.867497 42 H 3.908179 3.404863 2.147672 1.083160 2.162228 43 H 3.410118 3.868861 3.377278 2.162211 1.083386 44 H 2.752468 3.992652 4.928148 4.987364 4.058729 45 H 3.461341 4.469180 5.690067 6.121564 5.430856 46 H 3.332326 3.678420 4.770693 5.476110 5.248230 47 H 4.010153 4.743021 5.666762 5.989932 5.425451 48 H 2.668678 3.205863 3.956678 4.270894 3.875520 31 32 33 34 35 31 C 0.000000 32 H 6.400412 0.000000 33 H 2.984117 4.162691 0.000000 34 H 4.434789 5.024297 4.939123 0.000000 35 H 2.823795 7.125600 4.718331 3.491118 0.000000 36 H 7.845853 8.834767 8.538098 5.235797 5.212322 37 H 9.101247 8.413743 9.218257 5.622305 6.806133 38 H 10.990800 9.136000 10.836629 6.999204 8.928147 39 H 9.422820 7.413366 9.462866 4.996190 8.072293 40 H 7.124955 6.524305 7.563057 2.752717 5.623943 41 H 3.367004 5.154898 4.125602 3.169579 4.522652 42 H 3.386790 7.796979 4.661465 6.930428 6.062979 43 H 2.135596 7.884501 3.962221 6.556522 4.572103 44 H 2.821418 5.161001 2.696449 3.633589 2.562774 45 H 4.113723 4.605209 3.796787 2.539792 3.070169 46 H 4.258859 7.389492 6.179856 2.648271 3.061376 47 H 4.432614 8.586272 6.758297 3.889489 2.512522 48 H 3.076653 7.833337 5.640663 3.743209 2.474003 36 37 38 39 40 36 H 0.000000 37 H 2.336681 0.000000 38 H 4.726888 2.457382 0.000000 39 H 6.291764 4.957330 4.303449 0.000000 40 H 4.747415 4.298093 4.956551 2.472131 0.000000 41 H 8.219394 8.790152 10.065187 7.333332 5.455815 42 H 11.095089 12.211969 13.878742 11.571965 9.508116 43 H 9.719272 11.123736 13.085449 11.529481 9.238845 44 H 5.985998 7.000111 8.945330 8.242587 6.076155 45 H 4.836328 5.447107 7.241025 6.599192 4.561530 46 H 5.816777 6.899313 8.475963 6.381008 4.040888 47 H 5.393096 7.007610 8.908606 7.556159 5.157946 48 H 6.714324 8.125911 9.936906 8.086015 5.700422 41 42 43 44 45 41 H 0.000000 42 H 4.287888 0.000000 43 H 4.950475 2.518519 0.000000 44 H 4.475480 5.984305 4.538523 0.000000 45 H 4.538581 7.176725 6.087358 1.771940 0.000000 46 H 3.518084 6.435985 6.082635 4.762073 4.411314 47 H 4.911944 6.909380 6.005836 4.907017 4.853009 48 H 3.563925 5.172128 4.573685 4.424072 4.756192 46 47 48 46 H 0.000000 47 H 1.775972 0.000000 48 H 1.774629 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319222 0.0729736 0.0655460 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4806192983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4381631898 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000133 -0.000002 -0.000030 Rot= 1.000000 -0.000001 0.000002 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 3.92D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 1820. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3671 3472. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001436 -0.000009332 2 9 -0.000000291 0.000000080 -0.000003060 3 9 -0.000001299 -0.000002485 -0.000000565 4 8 0.000002084 0.000001702 -0.000001243 5 7 0.000004199 0.000005091 -0.000010655 6 7 0.000009578 -0.000004608 0.000002484 7 7 -0.000006950 -0.000012502 0.000006540 8 7 0.000000664 -0.000004649 0.000008667 9 7 -0.000002811 -0.000002064 -0.000004577 10 6 0.000004324 0.000002986 -0.000004423 11 6 0.000006710 0.000003675 -0.000000018 12 6 -0.000012950 0.000001527 -0.000000006 13 6 -0.000008716 0.000004204 -0.000007071 14 6 0.000003311 0.000001935 0.000004430 15 6 -0.000001745 0.000004484 0.000001869 16 6 -0.000009004 0.000009914 -0.000001622 17 6 0.000001761 0.000002045 0.000007790 18 6 0.000006070 0.000001122 -0.000003759 19 6 0.000005262 -0.000002899 0.000001096 20 6 0.000002022 -0.000004317 0.000000500 21 6 -0.000000733 0.000002917 -0.000002420 22 6 0.000008901 -0.000006258 -0.000001482 23 6 -0.000006060 -0.000000084 -0.000002893 24 6 0.000000256 -0.000001935 0.000006602 25 6 -0.000007762 -0.000001608 -0.000001765 26 6 0.000001330 0.000003027 0.000002577 27 6 0.000004158 -0.000000798 -0.000004584 28 6 -0.000000091 -0.000000308 0.000006289 29 6 0.000001555 -0.000004537 -0.000005033 30 6 -0.000004983 0.000002312 0.000008592 31 6 -0.000003705 0.000006795 0.000000423 32 1 0.000001470 -0.000001387 0.000000491 33 1 0.000000917 -0.000000856 -0.000000864 34 1 -0.000001809 -0.000004394 0.000000369 35 1 -0.000000233 0.000003618 0.000000957 36 1 0.000001459 0.000001084 0.000001128 37 1 -0.000000436 0.000000761 -0.000001016 38 1 0.000001012 -0.000002298 0.000001185 39 1 0.000000112 -0.000001385 -0.000002208 40 1 -0.000001113 0.000000148 -0.000000816 41 1 -0.000000751 -0.000000537 -0.000001574 42 1 -0.000000823 0.000002554 -0.000000346 43 1 0.000000194 0.000003104 0.000000689 44 1 0.000006120 -0.000001130 0.000001162 45 1 0.000001634 -0.000005020 0.000007125 46 1 0.000000044 -0.000002572 -0.000000911 47 1 -0.000000931 0.000002664 0.000001382 48 1 -0.000001927 -0.000000555 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012950 RMS 0.000004118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009424 RMS 0.000002496 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 DE= 3.72D-09 DEPred=-1.05D-09 R=-3.53D+00 Trust test=-3.53D+00 RLast= 7.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00000 0.00004 0.00138 0.00252 0.00312 Eigenvalues --- 0.00451 0.00507 0.00637 0.00733 0.00862 Eigenvalues --- 0.01114 0.01297 0.01360 0.01690 0.01746 Eigenvalues --- 0.01851 0.01925 0.01968 0.02012 0.02047 Eigenvalues --- 0.02130 0.02160 0.02190 0.02206 0.02242 Eigenvalues --- 0.02267 0.02311 0.02337 0.02526 0.02582 Eigenvalues --- 0.02747 0.02962 0.03175 0.03647 0.03702 Eigenvalues --- 0.04256 0.04392 0.04671 0.05046 0.05231 Eigenvalues --- 0.05524 0.05682 0.05756 0.05940 0.06242 Eigenvalues --- 0.06911 0.07505 0.07982 0.08266 0.10680 Eigenvalues --- 0.11046 0.11280 0.12166 0.12300 0.13871 Eigenvalues --- 0.13912 0.14744 0.14864 0.15051 0.15272 Eigenvalues --- 0.15669 0.15714 0.15921 0.16025 0.16203 Eigenvalues --- 0.16783 0.17254 0.17502 0.18504 0.18644 Eigenvalues --- 0.19575 0.20212 0.20477 0.20980 0.21790 Eigenvalues --- 0.21872 0.21940 0.22458 0.22798 0.23280 Eigenvalues --- 0.24144 0.24238 0.24873 0.25397 0.25605 Eigenvalues --- 0.26806 0.27116 0.27908 0.28726 0.29769 Eigenvalues --- 0.30062 0.31141 0.32571 0.33472 0.33735 Eigenvalues --- 0.33886 0.34195 0.34332 0.34653 0.34694 Eigenvalues --- 0.34993 0.35172 0.35379 0.35502 0.35530 Eigenvalues --- 0.35556 0.35658 0.35812 0.36058 0.36154 Eigenvalues --- 0.36365 0.36914 0.37220 0.38408 0.38740 Eigenvalues --- 0.40665 0.41676 0.42577 0.42902 0.43256 Eigenvalues --- 0.44402 0.44910 0.45601 0.45803 0.45965 Eigenvalues --- 0.47755 0.47789 0.48367 0.49197 0.49395 Eigenvalues --- 0.49969 0.50947 0.51888 0.52859 0.57141 Eigenvalues --- 0.59740 0.65729 1.25928 Eigenvalue 1 is 3.88D-11 Eigenvector: D6 D76 D7 D9 D13 1 -0.20845 -0.20432 -0.19931 -0.19717 0.19595 D12 D68 D71 D66 D5 1 0.18612 -0.18086 -0.17393 -0.17024 -0.16057 Eigenvalue 2 is 4.48D-05 Eigenvector: D78 D57 D38 D60 D54 1 -0.20944 0.19065 -0.18899 0.18824 0.18820 D35 D94 D58 D37 D61 1 -0.18704 -0.18520 0.17745 -0.17581 0.17504 En-DIIS/RFO-DIIS IScMMF= 0 using points: 191 190 189 188 187 RFO step: Lambda=-3.05497781D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01244 0.04867 0.31000 0.20656 0.42233 Iteration 1 RMS(Cart)= 0.00020901 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00001 -0.00003 0.00001 -0.00002 3.27543 R2 3.24656 0.00001 0.00003 0.00001 0.00004 3.24660 R3 2.55989 0.00000 -0.00001 0.00000 -0.00001 2.55988 R4 2.54142 0.00000 0.00000 0.00001 0.00001 2.54144 R5 2.65401 0.00000 0.00002 0.00001 0.00003 2.65404 R6 1.84107 0.00000 0.00001 0.00000 0.00001 1.84108 R7 2.55556 0.00001 0.00002 -0.00002 0.00000 2.55556 R8 2.54016 0.00000 0.00000 -0.00001 -0.00001 2.54014 R9 2.73562 0.00001 0.00003 0.00002 0.00004 2.73567 R10 2.49453 0.00000 0.00000 -0.00001 -0.00001 2.49453 R11 2.56899 -0.00001 -0.00002 0.00000 -0.00002 2.56897 R12 2.49729 -0.00001 -0.00002 0.00002 0.00000 2.49729 R13 2.46219 0.00001 0.00002 -0.00001 0.00000 2.46219 R14 2.60717 0.00000 -0.00001 -0.00001 -0.00002 2.60715 R15 2.19181 0.00000 0.00000 0.00000 -0.00001 2.19180 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00000 0.00001 0.00001 2.04181 R18 2.93580 0.00000 -0.00001 0.00003 0.00002 2.93582 R19 2.06051 0.00000 -0.00001 0.00001 -0.00001 2.06051 R20 2.06038 0.00001 0.00002 -0.00001 0.00001 2.06039 R21 2.95526 -0.00001 -0.00003 0.00001 -0.00002 2.95524 R22 2.88414 0.00000 -0.00001 0.00002 0.00001 2.88415 R23 2.90170 0.00000 0.00000 0.00001 0.00001 2.90171 R24 2.84683 0.00000 0.00000 0.00001 0.00001 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00001 2.06380 R26 2.06363 0.00000 0.00001 0.00001 0.00002 2.06365 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58134 0.00000 0.00001 -0.00001 0.00000 2.58134 R30 2.04049 0.00000 0.00000 0.00001 0.00000 2.04049 R31 2.78673 0.00000 0.00001 -0.00001 0.00000 2.78673 R32 2.71259 0.00000 0.00001 -0.00001 -0.00001 2.71258 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64536 -0.00001 -0.00001 0.00000 -0.00001 2.64535 R35 2.61839 0.00001 0.00001 0.00001 0.00002 2.61842 R36 2.04922 0.00000 0.00000 0.00001 0.00001 2.04922 R37 2.64503 -0.00001 -0.00001 -0.00001 -0.00003 2.64501 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 -0.00001 -0.00001 -0.00002 2.64398 R40 2.61938 0.00000 0.00001 0.00000 0.00001 2.61939 R41 2.04843 0.00000 0.00000 -0.00001 0.00000 2.04842 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63379 0.00000 0.00001 0.00001 0.00002 2.63381 R44 2.63594 0.00001 0.00001 -0.00001 -0.00001 2.63593 R45 2.61787 -0.00001 -0.00001 0.00000 -0.00001 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00001 0.00001 2.61718 R48 2.62745 0.00001 0.00001 0.00000 0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 -0.00001 -0.00001 -0.00001 2.61595 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00001 1.56332 A2 1.86067 0.00000 0.00000 -0.00003 -0.00002 1.86065 A3 1.91279 0.00000 0.00000 0.00000 0.00001 1.91280 A4 2.11294 0.00000 0.00000 -0.00001 0.00000 2.11293 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78837 0.00000 -0.00001 0.00000 0.00000 1.78837 A7 1.78569 0.00001 0.00002 -0.00001 0.00001 1.78570 A8 1.95766 0.00000 0.00001 0.00000 0.00001 1.95767 A9 2.00895 0.00000 -0.00001 0.00001 0.00000 2.00895 A10 2.12277 0.00000 0.00000 0.00001 0.00000 2.12277 A11 2.15144 0.00000 0.00001 -0.00001 0.00000 2.15144 A12 1.92895 0.00000 -0.00001 0.00000 -0.00001 1.92894 A13 2.14437 0.00000 0.00000 0.00002 0.00001 2.14438 A14 2.20984 0.00000 0.00001 -0.00001 0.00000 2.20984 A15 1.95452 -0.00001 -0.00002 0.00001 -0.00001 1.95450 A16 1.90069 0.00000 -0.00001 0.00002 0.00001 1.90070 A17 1.86024 0.00000 0.00000 -0.00003 -0.00003 1.86022 A18 1.93130 0.00000 0.00002 0.00001 0.00002 1.93132 A19 1.91790 0.00000 -0.00002 0.00000 -0.00002 1.91787 A20 1.89707 0.00000 0.00003 -0.00001 0.00003 1.89710 A21 1.91358 0.00000 -0.00003 -0.00003 -0.00005 1.91353 A22 1.92946 0.00000 -0.00001 0.00001 0.00000 1.92946 A23 1.86963 0.00000 -0.00001 0.00001 0.00000 1.86963 A24 1.91503 0.00000 -0.00001 0.00000 -0.00001 1.91501 A25 1.90806 0.00000 0.00003 0.00001 0.00004 1.90809 A26 1.92750 0.00001 0.00003 0.00000 0.00004 1.92754 A27 1.94411 0.00000 0.00000 -0.00001 0.00000 1.94410 A28 1.92663 0.00000 0.00000 0.00000 0.00001 1.92663 A29 1.88490 0.00000 -0.00001 0.00000 0.00000 1.88490 A30 1.91486 0.00000 -0.00002 0.00001 -0.00001 1.91485 A31 1.90222 0.00000 0.00001 0.00000 0.00001 1.90223 A32 1.88993 0.00000 0.00001 0.00000 0.00001 1.88994 A33 1.92281 0.00000 0.00002 0.00000 0.00002 1.92283 A34 1.92534 0.00000 -0.00001 0.00001 0.00000 1.92534 A35 1.92875 0.00000 0.00002 0.00001 0.00003 1.92877 A36 1.89869 0.00000 -0.00001 0.00000 -0.00002 1.89867 A37 1.89667 0.00000 -0.00001 -0.00001 -0.00002 1.89665 A38 1.89084 0.00000 0.00000 -0.00001 -0.00001 1.89082 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14634 0.00000 0.00002 0.00002 0.00004 2.14638 A41 2.15198 0.00000 -0.00002 -0.00002 -0.00004 2.15195 A42 1.92596 0.00000 0.00000 -0.00002 -0.00002 1.92593 A43 2.10975 0.00000 0.00000 0.00003 0.00003 2.10978 A44 2.24727 0.00000 0.00000 -0.00001 -0.00001 2.24726 A45 1.99295 0.00000 -0.00001 0.00002 0.00001 1.99297 A46 2.08175 0.00000 0.00000 -0.00002 -0.00001 2.08174 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11335 0.00000 0.00001 -0.00001 0.00000 2.11336 A49 2.09044 0.00000 -0.00001 -0.00001 -0.00002 2.09042 A50 2.07939 0.00000 0.00000 0.00002 0.00002 2.07941 A51 2.10631 0.00000 0.00000 -0.00002 -0.00002 2.10629 A52 2.10029 0.00000 -0.00001 -0.00002 -0.00003 2.10026 A53 2.07644 0.00000 0.00001 0.00004 0.00005 2.07649 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09922 0.00000 0.00000 -0.00001 0.00000 2.09922 A56 2.09597 0.00000 0.00000 0.00001 0.00000 2.09598 A57 2.09184 0.00000 0.00001 0.00002 0.00004 2.09187 A58 2.09289 0.00000 -0.00001 -0.00003 -0.00005 2.09284 A59 2.09846 0.00000 0.00000 0.00001 0.00001 2.09847 A60 2.08789 0.00000 0.00000 0.00000 0.00001 2.08790 A61 2.09570 0.00000 0.00000 0.00001 0.00001 2.09571 A62 2.09959 0.00000 -0.00001 -0.00001 -0.00002 2.09958 A63 2.10633 0.00000 0.00000 -0.00002 -0.00002 2.10631 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00002 0.00002 2.09161 A66 2.09925 -0.00001 -0.00002 -0.00001 -0.00002 2.09923 A67 2.13975 0.00001 0.00001 0.00002 0.00003 2.13978 A68 2.04377 0.00000 0.00001 -0.00001 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08882 0.00000 0.00001 0.00000 0.00001 2.08883 A71 2.10131 0.00000 -0.00001 -0.00001 -0.00001 2.10130 A72 2.06893 0.00000 -0.00001 -0.00001 -0.00002 2.06891 A73 2.07603 0.00000 0.00001 0.00001 0.00001 2.07604 A74 2.13823 0.00000 0.00000 0.00000 0.00001 2.13824 A75 2.06202 0.00000 0.00000 -0.00001 -0.00001 2.06201 A76 2.10252 0.00000 0.00001 0.00001 0.00002 2.10254 A77 2.11865 0.00000 -0.00001 0.00000 -0.00001 2.11864 A78 2.08162 0.00000 0.00000 0.00000 0.00001 2.08163 A79 2.11830 0.00000 -0.00001 -0.00001 -0.00002 2.11828 A80 2.08326 0.00000 0.00001 0.00000 0.00001 2.08327 A81 2.08377 0.00000 0.00001 -0.00001 0.00000 2.08377 A82 2.05168 0.00000 0.00000 0.00000 0.00000 2.05168 A83 2.14769 0.00000 -0.00001 0.00001 0.00000 2.14769 A84 3.14148 0.00000 0.00001 0.00000 0.00001 3.14148 A85 3.14190 0.00000 0.00001 -0.00005 -0.00004 3.14186 D1 0.00021 0.00000 0.00004 -0.00002 0.00001 0.00023 D2 3.12766 0.00000 -0.00002 0.00009 0.00007 3.12773 D3 0.00811 0.00000 -0.00004 0.00000 -0.00003 0.00808 D4 -3.11307 0.00000 -0.00001 -0.00003 -0.00004 -3.11311 D5 1.26391 0.00000 0.00014 0.00006 0.00020 1.26411 D6 -0.84959 0.00001 0.00018 0.00007 0.00025 -0.84934 D7 -2.95058 0.00000 0.00016 0.00006 0.00021 -2.95037 D8 0.00509 0.00000 0.00001 0.00000 0.00001 0.00509 D9 3.08653 0.00000 0.00011 0.00001 0.00012 3.08666 D10 -0.00611 0.00000 0.00000 0.00002 0.00003 -0.00608 D11 -3.14017 0.00000 -0.00003 0.00002 0.00000 -3.14017 D12 -3.08118 0.00000 -0.00012 0.00001 -0.00010 -3.08128 D13 0.06795 0.00000 -0.00014 0.00001 -0.00013 0.06782 D14 -1.58277 0.00000 -0.00008 0.00002 -0.00006 -1.58283 D15 2.55879 0.00000 -0.00008 -0.00001 -0.00009 2.55870 D16 0.51511 0.00000 -0.00012 0.00001 -0.00012 0.51499 D17 1.48565 0.00000 0.00005 0.00003 0.00008 1.48573 D18 -0.65598 0.00000 0.00005 0.00000 0.00005 -0.65592 D19 -2.69966 0.00000 0.00001 0.00002 0.00003 -2.69963 D20 -0.00261 0.00000 -0.00001 -0.00002 -0.00004 -0.00265 D21 3.13203 0.00000 -0.00003 0.00002 -0.00002 3.13202 D22 -0.00088 0.00000 0.00001 0.00004 0.00005 -0.00083 D23 -3.13539 0.00000 0.00004 -0.00001 0.00003 -3.13536 D24 0.00414 0.00000 -0.00001 -0.00003 -0.00004 0.00410 D25 3.13786 0.00000 0.00002 -0.00003 -0.00001 3.13784 D26 -0.00849 0.00000 -0.00003 0.00004 0.00001 -0.00848 D27 -3.13589 0.00000 0.00004 -0.00008 -0.00005 -3.13593 D28 0.01515 0.00000 0.00000 -0.00003 -0.00004 0.01511 D29 -3.13630 0.00000 -0.00001 0.00005 0.00005 -3.13626 D30 0.95237 0.00000 0.00008 0.00007 0.00015 0.95252 D31 3.07456 0.00000 0.00004 0.00006 0.00011 3.07467 D32 -1.09237 0.00000 0.00009 0.00007 0.00016 -1.09221 D33 3.07652 0.00000 0.00006 0.00011 0.00017 3.07669 D34 -1.08447 0.00000 0.00003 0.00010 0.00013 -1.08434 D35 1.03178 0.00000 0.00008 0.00011 0.00019 1.03197 D36 -1.11155 0.00000 0.00010 0.00010 0.00021 -1.11134 D37 1.01065 0.00000 0.00007 0.00010 0.00016 1.01081 D38 3.12690 0.00000 0.00012 0.00010 0.00022 3.12712 D39 -1.04226 0.00000 0.00004 -0.00008 -0.00004 -1.04230 D40 1.08955 0.00000 0.00002 -0.00007 -0.00005 1.08950 D41 -3.13052 0.00000 0.00003 -0.00007 -0.00004 -3.13057 D42 3.12828 0.00000 0.00009 -0.00005 0.00004 3.12832 D43 -1.02310 0.00000 0.00007 -0.00004 0.00003 -1.02307 D44 1.04001 0.00000 0.00008 -0.00004 0.00004 1.04005 D45 1.02377 0.00000 0.00004 -0.00006 -0.00002 1.02375 D46 -3.12761 0.00000 0.00002 -0.00005 -0.00003 -3.12764 D47 -1.06450 0.00000 0.00003 -0.00005 -0.00002 -1.06452 D48 -0.02889 0.00000 0.00005 0.00003 0.00008 -0.02881 D49 -3.13852 0.00000 0.00001 0.00002 0.00002 -3.13850 D50 2.04339 0.00000 0.00002 0.00001 0.00003 2.04342 D51 -1.06625 0.00000 -0.00002 -0.00001 -0.00002 -1.06627 D52 -2.13112 0.00000 0.00005 0.00001 0.00006 -2.13106 D53 1.04243 0.00000 0.00001 -0.00001 0.00000 1.04243 D54 1.00701 0.00000 0.00000 -0.00014 -0.00014 1.00687 D55 3.10350 0.00000 -0.00001 -0.00014 -0.00015 3.10335 D56 -1.08916 0.00000 -0.00001 -0.00014 -0.00015 -1.08930 D57 -1.13158 0.00000 0.00001 -0.00015 -0.00014 -1.13172 D58 0.96491 0.00000 0.00000 -0.00015 -0.00015 0.96476 D59 3.05544 0.00000 0.00000 -0.00014 -0.00015 3.05529 D60 3.08497 0.00000 0.00000 -0.00014 -0.00014 3.08483 D61 -1.10172 0.00000 -0.00001 -0.00014 -0.00015 -1.10187 D62 0.98881 0.00000 -0.00001 -0.00014 -0.00015 0.98866 D63 2.36969 0.00000 -0.00004 -0.00008 -0.00012 2.36956 D64 -0.78740 0.00000 -0.00011 0.00005 -0.00006 -0.78746 D65 -1.76457 0.00000 -0.00005 -0.00008 -0.00013 -1.76470 D66 1.36153 0.00000 -0.00012 0.00005 -0.00007 1.36146 D67 0.30966 0.00000 -0.00004 -0.00009 -0.00013 0.30953 D68 -2.84743 0.00000 -0.00011 0.00004 -0.00006 -2.84749 D69 -0.01469 0.00000 0.00003 0.00002 0.00005 -0.01464 D70 3.13761 0.00000 0.00004 -0.00008 -0.00004 3.13757 D71 3.10444 0.00000 0.00000 0.00005 0.00005 3.10449 D72 -0.02645 0.00000 0.00000 -0.00004 -0.00004 -0.02649 D73 2.83183 0.00000 0.00016 -0.00010 0.00006 2.83189 D74 -0.30760 0.00000 0.00019 -0.00004 0.00015 -0.30744 D75 -0.32097 0.00000 0.00016 0.00000 0.00016 -0.32081 D76 2.82280 0.00000 0.00019 0.00006 0.00025 2.82305 D77 3.13252 0.00000 0.00004 0.00008 0.00012 3.13264 D78 -0.02763 0.00000 0.00006 0.00016 0.00021 -0.02742 D79 -0.01123 0.00000 0.00001 0.00002 0.00003 -0.01120 D80 3.11180 0.00000 0.00002 0.00010 0.00012 3.11193 D81 -3.13612 0.00000 -0.00008 -0.00011 -0.00020 -3.13632 D82 -0.00109 0.00000 -0.00002 -0.00005 -0.00007 -0.00116 D83 0.00760 0.00000 -0.00005 -0.00005 -0.00011 0.00749 D84 -3.14056 0.00000 0.00001 0.00001 0.00002 -3.14054 D85 0.00724 0.00000 0.00004 0.00003 0.00007 0.00731 D86 3.13918 0.00000 0.00002 0.00003 0.00005 3.13923 D87 -3.11604 0.00000 0.00002 -0.00004 -0.00002 -3.11606 D88 0.01590 0.00000 0.00001 -0.00005 -0.00004 0.01586 D89 3.13806 0.00000 -0.00007 -0.00010 -0.00017 3.13789 D90 0.00045 0.00000 -0.00004 -0.00005 -0.00009 0.00036 D91 0.00610 0.00000 -0.00006 -0.00009 -0.00015 0.00595 D92 -3.13151 0.00000 -0.00003 -0.00004 -0.00007 -3.13158 D93 3.14156 0.00000 0.00003 0.00006 0.00009 -3.14154 D94 0.00314 0.00000 0.00001 0.00011 0.00012 0.00326 D95 -0.00402 0.00000 0.00000 0.00001 0.00001 -0.00401 D96 3.14075 0.00000 -0.00002 0.00007 0.00005 3.14079 D97 -0.00007 0.00000 0.00005 0.00004 0.00009 0.00002 D98 -3.13507 0.00000 -0.00002 -0.00003 -0.00004 -3.13511 D99 3.13834 0.00000 0.00007 -0.00002 0.00005 3.13840 D100 0.00334 0.00000 0.00000 -0.00008 -0.00008 0.00326 D101 -3.10959 0.00000 -0.00005 0.00000 -0.00005 -3.10964 D102 0.02720 0.00000 -0.00002 0.00000 -0.00003 0.02718 D103 0.00176 0.00000 -0.00001 0.00001 0.00001 0.00176 D104 3.13855 0.00000 0.00002 0.00001 0.00003 3.13858 D105 -0.02215 0.00000 -0.00002 0.00002 0.00000 -0.02214 D106 3.10868 0.00000 0.00002 0.00002 0.00004 3.10872 D107 -3.13274 0.00000 -0.00006 0.00000 -0.00005 -3.13279 D108 -0.00191 0.00000 -0.00002 0.00000 -0.00002 -0.00193 D109 3.13914 0.00000 0.00004 0.00000 0.00004 3.13918 D110 -0.00044 0.00000 0.00001 -0.00002 0.00000 -0.00044 D111 0.00238 0.00000 0.00002 0.00000 0.00002 0.00240 D112 -3.13720 0.00000 -0.00001 -0.00002 -0.00003 -3.13723 D113 -3.14041 0.00000 -0.00002 -0.00002 -0.00003 -3.14045 D114 0.00067 0.00000 -0.00006 0.00006 -0.00001 0.00067 D115 -0.00084 0.00000 0.00001 0.00000 0.00001 -0.00083 D116 3.14024 0.00000 -0.00003 0.00007 0.00004 3.14028 D117 0.00072 0.00000 -0.00004 0.00001 -0.00002 0.00070 D118 3.14118 0.00000 -0.00002 0.00005 0.00003 3.14121 D119 -3.14036 0.00000 0.00001 -0.00006 -0.00005 -3.14041 D120 0.00010 0.00000 0.00003 -0.00003 0.00000 0.00010 D121 3.13168 0.00000 0.00008 -0.00002 0.00006 3.13175 D122 0.00067 0.00000 0.00004 -0.00002 0.00003 0.00070 D123 -0.00880 0.00000 0.00006 -0.00005 0.00001 -0.00878 D124 -3.13981 0.00000 0.00003 -0.00005 -0.00002 -3.13983 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001034 0.000006 NO RMS Displacement 0.000209 0.000004 NO Predicted change in Energy=-5.091737D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992960 7.927684 6.677210 2 9 0 -2.007088 10.812351 2.835648 3 9 0 2.411988 9.469562 -0.000127 4 8 0 1.072918 8.393376 4.471119 5 7 0 1.117270 11.169520 5.084607 6 7 0 2.151578 10.906333 5.915132 7 7 0 2.699940 12.550452 4.462720 8 7 0 -0.511476 7.358060 6.486132 9 7 0 3.790122 4.282546 11.978519 10 6 0 3.071483 11.758982 5.503685 11 6 0 1.464360 12.145031 4.227437 12 6 0 -0.104925 10.396054 5.145336 13 6 0 -0.064546 9.168966 4.193388 14 6 0 -1.365271 8.319386 4.372087 15 6 0 -1.373829 7.104235 3.433387 16 6 0 -1.499460 7.859180 5.800268 17 6 0 -2.209307 7.235652 8.040513 18 6 0 -0.891020 7.007023 7.765246 19 6 0 2.998074 4.744700 11.268355 20 6 0 0.109646 6.428954 8.681310 21 6 0 -0.108363 6.398578 10.064148 22 6 0 0.832928 5.843845 10.916292 23 6 0 2.017608 5.316422 10.389553 24 6 0 2.251292 5.349026 9.010457 25 6 0 1.300538 5.902544 8.167234 26 6 0 0.062389 9.652393 2.751321 27 6 0 1.187925 9.325497 1.997098 28 6 0 1.313222 9.799777 0.701549 29 6 0 0.352900 10.600388 0.105812 30 6 0 -0.775648 10.932656 0.846871 31 6 0 -0.899319 10.457774 2.141278 32 1 0 4.042479 11.816240 5.974953 33 1 0 0.795092 12.524436 3.468773 34 1 0 0.904728 7.946606 5.320404 35 1 0 -2.219874 8.956996 4.135810 36 1 0 -2.757762 7.022096 8.945785 37 1 0 -1.011572 6.825676 10.485728 38 1 0 0.658402 5.825771 11.985857 39 1 0 3.169990 4.940496 8.605357 40 1 0 1.475292 5.924140 7.098066 41 1 0 1.961241 8.705480 2.430102 42 1 0 0.485394 10.953916 -0.909421 43 1 0 -1.558996 11.555906 0.432567 44 1 0 -0.946229 11.045121 4.900728 45 1 0 -0.210362 10.061307 6.177618 46 1 0 -0.494553 6.482416 3.614369 47 1 0 -2.270345 6.502751 3.599846 48 1 0 -1.365254 7.426705 2.389833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904166 0.000000 3 F 8.727983 5.419680 0.000000 4 O 4.649202 4.244130 4.789919 0.000000 5 N 5.471734 3.866135 5.515494 2.843468 0.000000 6 N 5.993279 5.175573 6.092816 3.092512 1.352343 7 N 7.660488 5.274891 5.430636 4.464141 2.190562 8 N 2.553184 5.243568 7.421364 2.764501 4.375421 9 N 9.348857 12.642709 13.126018 8.980155 10.104483 10 C 7.268664 5.814328 5.997360 4.048180 2.083756 11 C 6.607201 3.970398 5.091997 3.779884 1.344185 12 C 4.096369 3.020957 5.802502 2.419215 1.447653 13 C 4.035562 2.884032 4.879461 1.404457 2.488610 14 C 2.848928 2.997907 5.891252 2.441321 3.846291 15 C 3.717800 3.808993 5.631714 2.953870 5.045656 16 C 1.733281 4.215195 7.178951 2.944339 4.279930 17 C 1.718027 6.318567 9.539319 4.985369 5.939597 18 C 2.539605 6.326694 8.790618 4.078027 5.342792 19 C 8.191612 11.531634 12.233009 7.951194 9.113423 20 C 3.986073 7.607002 9.482269 4.744740 6.035274 21 C 4.704298 8.679732 10.820016 6.054471 7.004277 22 C 6.078620 9.901946 11.610662 6.935270 7.902671 23 C 6.760620 10.171769 11.195962 6.737058 7.950585 24 C 6.292511 9.279546 9.909352 5.591263 7.111712 25 C 4.975489 7.966956 8.981354 4.462883 6.105506 26 C 5.265205 2.373889 3.622776 2.358813 2.976352 27 C 6.429396 3.622431 2.346911 2.646291 3.596961 28 C 7.599767 4.074818 1.344871 4.030554 4.596280 29 C 7.843558 3.614758 2.351559 4.944212 5.069179 30 C 6.923812 2.342253 3.608195 4.795864 4.647327 31 C 5.599943 1.354631 4.065333 3.685053 3.638186 32 H 8.069166 6.889142 6.623215 4.774495 3.125349 33 H 6.765614 3.344293 4.896925 4.259993 2.133194 34 H 4.127136 4.781754 5.735789 0.974257 3.238511 35 H 2.848835 2.275530 6.230798 3.357467 4.114852 36 H 2.453944 7.229337 10.618180 6.047905 6.864815 37 H 4.432284 8.683798 11.343018 6.555785 7.250728 38 H 6.777331 10.756260 12.649747 7.952088 8.740335 39 H 7.114984 9.724729 9.754043 5.780313 7.443794 40 H 4.914935 7.361371 7.989478 3.627655 5.629938 41 H 6.571682 4.511209 2.587085 2.247727 3.718895 42 H 8.877725 4.500895 2.596514 5.987634 6.031097 43 H 7.363138 2.555085 4.506525 5.765281 5.380815 44 H 4.130789 2.333271 6.146413 3.360547 2.075407 45 H 3.541864 3.867952 6.737315 2.709417 2.045828 46 H 4.208543 4.652150 5.516847 2.615866 5.169963 47 H 3.467387 4.384741 6.609540 3.938400 5.954762 48 H 4.613243 3.474665 4.914543 3.348266 5.237690 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.473046 6.431821 0.000000 9 N 9.128201 11.226487 7.624228 0.000000 10 C 1.320047 1.359440 5.759420 9.916502 0.000000 11 C 2.203396 1.321508 5.649842 11.283046 2.088226 12 C 2.438192 3.602037 3.345508 9.961866 3.474990 13 C 3.300614 4.376000 2.955639 9.967138 4.273142 14 C 4.630498 5.868226 2.474328 10.036532 5.726790 15 C 5.748348 6.878692 3.182347 10.375337 6.761184 16 C 4.756934 6.436772 1.302936 8.884975 6.015807 17 C 6.083459 8.071457 2.305150 7.760276 7.401537 18 C 5.280619 7.384529 1.379642 6.862036 6.587655 19 C 8.206052 10.360276 6.481995 1.159853 9.079481 20 C 5.645188 7.872665 2.463298 5.387445 6.875971 21 C 6.530048 8.781123 3.726299 4.831211 7.722900 22 C 7.237350 9.492782 4.870995 3.508701 8.324439 23 C 7.161389 9.376786 5.079493 2.595288 8.154075 24 C 6.361968 8.528993 4.247507 3.509241 7.352394 25 C 5.552849 7.737986 2.868454 4.832010 6.672976 26 C 3.993341 4.276015 4.420644 11.308070 4.589975 27 C 4.333435 4.331953 5.187504 11.481793 4.665383 28 C 5.395252 4.861647 6.538570 12.796286 5.476356 29 C 6.089092 5.319210 7.208905 13.881311 6.153866 30 C 5.852915 5.269852 6.681974 13.747138 6.096651 31 C 4.873515 4.766871 5.351299 12.525798 5.363412 32 H 2.099289 2.151354 6.393370 9.636548 1.080835 33 H 3.231561 2.148733 6.123971 12.219441 3.147816 34 H 3.266240 5.015357 1.926381 8.129043 4.388922 35 H 5.106418 6.101178 3.316509 10.930628 6.141716 36 H 6.955126 8.969231 3.347920 7.718640 8.262338 37 H 6.895479 9.100825 4.065747 5.634909 8.113544 38 H 8.055767 10.294989 5.827821 3.491314 9.112876 39 H 6.623117 8.677201 4.887630 3.492232 7.491450 40 H 5.165166 7.235525 2.525438 5.645537 6.255818 41 H 4.126186 4.411465 4.937737 10.680797 4.472519 42 H 7.025166 6.026031 8.283606 14.883797 6.961603 43 H 6.651979 5.947251 7.440756 14.656870 6.870139 44 H 3.262620 3.968933 4.036947 10.874769 4.124945 45 H 2.522247 4.196019 2.737407 9.113090 3.755900 46 H 5.645047 6.909815 3.002343 9.651782 6.642912 47 H 6.656237 7.875467 3.486520 10.576424 7.732251 48 H 6.074838 6.861155 4.184891 11.331661 6.938972 11 12 13 14 15 11 C 0.000000 12 C 2.522719 0.000000 13 C 3.345994 1.553570 0.000000 14 C 4.760598 2.549301 1.563843 0.000000 15 C 5.839131 3.921346 2.560261 1.535521 0.000000 16 C 5.443027 2.968062 2.521226 1.506484 2.487539 17 C 7.220622 4.774790 4.810205 3.917170 4.684112 18 C 6.668060 4.355158 4.256198 3.668887 4.359765 19 C 10.329168 8.891444 8.888697 8.909303 9.277267 20 C 7.371958 5.318556 5.261127 4.931380 5.495216 21 C 8.340406 6.338339 6.491748 6.137498 6.787220 22 C 9.211104 7.409866 7.553763 7.333962 7.902672 23 C 9.214535 7.603264 7.587485 7.528051 7.942693 24 C 8.347587 6.779632 6.569566 6.589160 6.879387 25 C 7.383595 5.594535 5.322069 5.229799 5.568268 26 C 3.218335 2.512435 1.526228 2.538111 3.003506 27 C 3.605634 3.567766 2.533155 3.629276 3.682325 28 C 4.237327 4.702544 3.806455 4.778989 4.684990 29 C 4.539719 5.064401 4.351035 5.133828 5.126152 30 C 4.232696 4.383447 3.849083 4.427639 4.658830 31 C 3.575733 3.107930 2.563011 3.125112 3.625043 32 H 3.131870 4.461631 5.200931 6.636334 7.615704 33 H 1.080481 2.854979 3.538817 4.813064 5.838155 34 H 4.374304 2.655154 1.924531 2.488205 3.076076 35 H 4.872940 2.750098 2.166492 1.092117 2.154510 36 H 8.144543 5.732761 5.869220 4.953857 5.684061 37 H 8.578577 6.487635 6.780960 6.303402 7.067131 38 H 10.038709 8.262135 8.510122 8.263344 8.883084 39 H 8.601202 7.242923 6.914308 7.064422 7.216463 40 H 6.851285 5.129157 4.619215 4.608358 4.789571 41 H 3.912520 3.807831 2.725401 3.871184 3.833179 42 H 5.363249 6.108991 5.433888 6.185470 6.093992 43 H 4.887615 5.066534 4.698365 5.102196 5.371832 44 H 2.733873 1.090374 2.190355 2.807969 4.226880 45 H 3.309048 1.090311 2.180529 2.761892 4.198659 46 H 6.023155 4.220453 2.781675 2.169504 1.092035 47 H 6.795382 4.715442 3.510918 2.171562 1.092352 48 H 5.800526 4.242435 2.824911 2.173985 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431331 0.000000 18 C 2.226546 1.365988 0.000000 19 C 7.734842 6.613670 5.702187 0.000000 20 C 3.596550 2.537504 1.474676 4.227592 0.000000 21 C 4.716904 3.034758 2.503539 3.719594 1.400247 22 C 5.972881 4.411624 3.775456 2.453555 2.420875 23 C 6.316401 5.202715 4.266760 1.435435 2.792157 24 C 5.538440 4.939341 3.764788 2.453773 2.420997 25 C 4.155832 3.756627 2.486844 3.720106 1.399859 26 C 3.866660 6.243140 5.748601 10.258829 6.749634 27 C 4.882236 7.240960 6.555064 10.498408 7.364193 28 C 6.137917 8.534831 7.909106 11.834269 8.745720 29 C 6.585764 8.991431 8.551405 12.879767 9.539350 30 C 5.874206 8.214116 7.955363 12.694058 9.079951 31 C 4.527810 6.848293 6.598239 11.451307 7.747349 32 H 6.811896 8.020795 7.118506 8.894806 7.198221 33 H 5.697846 7.609104 7.193365 11.234363 8.049551 34 H 2.453168 4.195434 3.175654 7.071947 3.772415 35 H 2.120051 4.267300 4.329094 9.789976 5.699056 36 H 3.489744 1.079781 2.208761 6.611393 2.940033 37 H 4.822832 2.753494 2.729184 4.584782 2.161121 38 H 6.859492 5.077131 4.648615 2.675368 3.403673 39 H 6.179887 5.875681 4.633371 2.675715 3.403965 40 H 3.778599 4.023001 2.686484 4.593610 2.150927 41 H 4.904151 7.143569 6.283622 9.740509 6.905691 42 H 7.650945 10.059236 9.629243 13.898423 10.611248 43 H 6.517786 8.773160 8.654866 13.585791 9.854530 44 H 3.356406 5.095653 4.951237 9.787723 6.059429 45 H 2.579445 3.930711 3.508919 8.029694 4.423219 46 H 2.771907 4.806090 4.202640 8.590787 5.103118 47 H 2.697410 4.501155 4.416717 9.468528 5.611692 48 H 3.440365 5.716565 5.412587 10.249876 6.538618 21 22 23 24 25 21 C 0.000000 22 C 1.385607 0.000000 23 C 2.407635 1.399678 0.000000 24 C 2.789228 2.426687 1.399135 0.000000 25 C 2.414402 2.789162 2.407578 1.386124 0.000000 26 C 8.005867 9.042429 8.998117 7.904874 6.702723 27 C 8.678970 9.581229 9.337792 8.132052 7.056902 28 C 10.062173 10.964536 10.698320 9.472439 8.421700 29 C 10.818338 11.820389 11.681048 10.510632 9.378394 30 C 10.293752 11.396348 11.419594 10.343279 9.121419 31 C 8.937257 10.064288 10.147709 9.122021 7.867759 32 H 7.956260 8.389729 8.113965 7.365289 6.877219 33 H 9.046620 10.004862 10.067135 9.182444 8.135137 34 H 5.091744 5.978355 5.818302 4.709261 3.526938 35 H 6.793319 8.061405 8.385663 7.534650 6.162415 36 H 2.942588 4.261951 5.272376 5.281474 4.281278 37 H 1.084402 2.133437 3.385709 3.873396 3.401976 38 H 2.146858 1.083861 2.157560 3.408459 3.872998 39 H 3.873199 3.408566 2.157002 1.083978 2.147636 40 H 3.395688 3.872716 3.390769 2.142468 1.083570 41 H 8.239158 9.026487 8.651113 7.392630 6.419319 42 H 11.896339 12.887246 12.719899 11.529838 10.419524 43 H 11.021330 12.176100 12.282704 11.252726 9.998125 44 H 6.996663 8.148969 8.469329 7.717481 6.493391 45 H 5.341452 6.428878 6.724447 6.024144 4.851464 46 H 6.461875 7.449031 7.319400 6.159708 4.928203 47 H 6.817054 7.974638 8.117515 7.144998 5.828592 48 H 7.844229 8.946393 8.938265 7.824884 6.542773 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405799 1.385311 0.000000 29 C 2.825210 2.428904 1.384954 0.000000 30 C 2.443012 2.785964 2.380738 1.390393 0.000000 31 C 1.394874 2.378955 2.720500 2.394058 1.384304 32 H 5.560139 5.493233 6.270865 7.038330 7.091705 33 H 3.049626 3.543071 3.917876 3.899615 3.446064 34 H 3.196784 3.609142 4.993489 5.876992 5.634949 35 H 2.758462 4.040170 4.998719 5.055768 4.099529 36 H 7.296787 8.316150 9.604991 10.031227 9.209433 37 H 8.304504 9.118319 10.487140 11.128922 10.480005 38 H 10.013736 10.597348 11.981532 12.807254 12.337494 39 H 8.131967 8.174712 9.462049 10.593047 10.567315 40 H 5.898335 6.137727 7.480793 8.486382 8.320421 41 H 2.146035 1.081634 2.145999 3.402905 3.867492 42 H 3.908187 3.404871 2.147687 1.083160 2.162231 43 H 3.410113 3.868857 3.377274 2.162205 1.083385 44 H 2.752626 3.992842 4.928397 4.987659 4.059002 45 H 3.461374 4.469158 5.690082 6.121658 5.430990 46 H 3.332235 3.678234 4.770477 5.475933 5.248113 47 H 4.010224 4.743030 5.666786 5.990018 5.425592 48 H 2.668807 3.205991 3.956767 4.270957 3.875572 31 32 33 34 35 31 C 0.000000 32 H 6.400301 0.000000 33 H 2.984017 4.162691 0.000000 34 H 4.434793 5.024737 4.939341 0.000000 35 H 2.823891 7.125643 4.718219 3.491030 0.000000 36 H 7.845955 8.834757 8.537926 5.235641 5.212391 37 H 9.101351 8.414051 9.218328 5.622212 6.806173 38 H 10.990800 9.136119 10.836582 6.999063 8.928174 39 H 9.422524 7.413239 9.462599 4.995901 8.072160 40 H 7.124771 6.524467 7.562959 2.752452 5.623827 41 H 3.367011 5.155031 4.125914 3.169535 4.522657 42 H 3.386791 7.796862 4.661655 6.930402 6.063046 43 H 2.135593 7.884309 3.962111 6.556518 4.572209 44 H 2.821655 5.160988 2.696491 3.633589 2.562721 45 H 4.113865 4.605161 3.796812 2.539725 3.070281 46 H 4.258791 7.389634 6.179837 2.648092 3.061401 47 H 4.432758 8.586387 6.758311 3.889232 2.512593 48 H 3.076728 7.833561 5.640750 3.743175 2.473985 36 37 38 39 40 36 H 0.000000 37 H 2.336490 0.000000 38 H 4.726881 2.457439 0.000000 39 H 6.291836 4.957334 4.303436 0.000000 40 H 4.747454 4.298082 4.956559 2.472141 0.000000 41 H 8.219300 8.790017 10.064917 7.332800 5.455446 42 H 11.095150 12.211990 13.878616 11.571486 9.507807 43 H 9.719431 11.123884 13.085480 11.529156 9.238645 44 H 5.985722 7.000016 8.945139 8.242208 6.075896 45 H 4.836197 5.447115 7.240867 6.598742 4.561228 46 H 5.816990 6.899328 8.475984 6.380937 4.040806 47 H 5.393177 7.007437 8.908482 7.555993 5.157726 48 H 6.714409 8.125875 9.936893 8.085939 5.700339 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950469 2.518503 0.000000 44 H 4.475634 5.984621 4.538815 0.000000 45 H 4.538502 7.176834 6.087548 1.771960 0.000000 46 H 3.517872 6.435781 6.082532 4.762038 4.411289 47 H 4.911888 6.909447 6.006001 4.907006 4.853016 48 H 3.564051 5.172156 4.573699 4.424151 4.756282 46 47 48 46 H 0.000000 47 H 1.775968 0.000000 48 H 1.774623 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319071 0.0729768 0.0655486 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4858536458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4433974062 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000021 -0.000037 0.000107 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3662 3660. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001057 -0.000000381 0.000000913 2 9 -0.000000949 0.000001203 0.000001590 3 9 -0.000005807 0.000001505 0.000000639 4 8 -0.000006334 0.000000824 -0.000005518 5 7 -0.000011809 -0.000002837 -0.000005110 6 7 0.000003643 -0.000004310 0.000007681 7 7 -0.000009803 -0.000001991 0.000002967 8 7 0.000000709 -0.000006495 0.000002022 9 7 0.000002806 -0.000006344 0.000000367 10 6 0.000011398 -0.000001497 -0.000005823 11 6 0.000010007 0.000004845 -0.000006093 12 6 0.000002832 -0.000000162 -0.000004452 13 6 0.000003719 0.000009365 0.000003448 14 6 -0.000003840 -0.000003310 -0.000000805 15 6 -0.000000147 -0.000000795 0.000002160 16 6 -0.000003318 0.000013096 -0.000003344 17 6 -0.000000841 0.000003163 -0.000005017 18 6 0.000005089 0.000000480 0.000007673 19 6 -0.000001281 -0.000002369 0.000003062 20 6 0.000001411 0.000001462 0.000000537 21 6 0.000002457 -0.000009967 -0.000004299 22 6 -0.000009160 0.000004898 0.000000424 23 6 0.000004106 -0.000001801 -0.000005071 24 6 -0.000006826 -0.000003862 -0.000010484 25 6 -0.000000303 0.000003459 0.000005237 26 6 0.000007141 -0.000004818 0.000002863 27 6 -0.000002981 0.000001929 0.000001444 28 6 0.000001321 -0.000001231 -0.000001830 29 6 0.000000531 -0.000005877 0.000001509 30 6 0.000000042 0.000001785 -0.000004187 31 6 -0.000004802 0.000003359 0.000007109 32 1 0.000001585 -0.000002586 -0.000000055 33 1 0.000002820 -0.000002429 0.000001911 34 1 0.000002454 -0.000002197 0.000000644 35 1 0.000001085 0.000001606 0.000000823 36 1 -0.000000952 0.000001592 -0.000002779 37 1 0.000006110 0.000001445 0.000003288 38 1 0.000001894 -0.000000541 0.000000750 39 1 0.000002347 -0.000000890 -0.000001316 40 1 -0.000000529 -0.000002842 0.000000657 41 1 -0.000001148 -0.000000422 -0.000000133 42 1 0.000000552 0.000002900 0.000000442 43 1 -0.000000765 0.000003979 0.000001698 44 1 0.000004472 0.000001912 -0.000000465 45 1 -0.000001185 -0.000003071 0.000002782 46 1 -0.000003806 0.000002018 0.000000644 47 1 -0.000001598 0.000003274 0.000001677 48 1 -0.000001292 0.000002924 -0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013096 RMS 0.000004079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009745 RMS 0.000002437 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 DE= 4.21D-10 DEPred=-5.09D-09 R=-8.27D-02 Trust test=-8.27D-02 RLast= 1.10D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00000 0.00119 0.00195 0.00224 0.00387 Eigenvalues --- 0.00476 0.00587 0.00733 0.00747 0.01120 Eigenvalues --- 0.01252 0.01324 0.01640 0.01676 0.01751 Eigenvalues --- 0.01792 0.01964 0.02006 0.02029 0.02064 Eigenvalues --- 0.02152 0.02178 0.02189 0.02212 0.02259 Eigenvalues --- 0.02268 0.02318 0.02345 0.02431 0.02549 Eigenvalues --- 0.02745 0.02992 0.03150 0.03683 0.03723 Eigenvalues --- 0.04330 0.04505 0.04707 0.05053 0.05199 Eigenvalues --- 0.05469 0.05668 0.05722 0.05987 0.06236 Eigenvalues --- 0.06921 0.07745 0.07986 0.08296 0.10661 Eigenvalues --- 0.10967 0.11809 0.12261 0.13219 0.13769 Eigenvalues --- 0.14110 0.14730 0.14842 0.15053 0.15243 Eigenvalues --- 0.15696 0.15733 0.15915 0.16019 0.16195 Eigenvalues --- 0.16757 0.17303 0.17800 0.18550 0.18669 Eigenvalues --- 0.19698 0.20362 0.20504 0.20965 0.21809 Eigenvalues --- 0.21911 0.22344 0.22635 0.22812 0.23274 Eigenvalues --- 0.24155 0.24235 0.25259 0.25572 0.25774 Eigenvalues --- 0.26823 0.27224 0.28484 0.28925 0.29767 Eigenvalues --- 0.30077 0.31351 0.32571 0.33597 0.33797 Eigenvalues --- 0.34026 0.34261 0.34397 0.34570 0.34764 Eigenvalues --- 0.35141 0.35351 0.35402 0.35506 0.35541 Eigenvalues --- 0.35607 0.35714 0.35814 0.36092 0.36143 Eigenvalues --- 0.36805 0.36966 0.37209 0.38265 0.38724 Eigenvalues --- 0.40970 0.41571 0.42579 0.42816 0.43300 Eigenvalues --- 0.44331 0.44800 0.45582 0.45770 0.46194 Eigenvalues --- 0.47530 0.47772 0.48245 0.48682 0.49494 Eigenvalues --- 0.50173 0.50803 0.51592 0.52948 0.57658 Eigenvalues --- 0.59728 0.65593 1.25880 Eigenvalue 1 is 4.34D-11 Eigenvector: D13 D12 D9 D38 D35 1 0.21888 0.21666 -0.20811 0.18879 0.17748 D7 D76 D6 D68 D75 1 -0.17706 -0.17313 -0.17303 -0.16063 -0.15067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 192 191 190 189 188 RFO step: Lambda=-3.09669871D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01329 0.01426 0.09720 0.32819 0.54706 Iteration 1 RMS(Cart)= 0.00033915 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27543 0.00000 -0.00001 0.00001 -0.00001 3.27542 R2 3.24660 0.00000 -0.00001 0.00001 0.00000 3.24660 R3 2.55988 0.00000 0.00000 0.00001 0.00001 2.55989 R4 2.54144 0.00000 -0.00001 0.00002 0.00000 2.54144 R5 2.65404 0.00000 -0.00001 0.00003 0.00002 2.65406 R6 1.84108 0.00000 0.00000 0.00003 0.00003 1.84111 R7 2.55556 0.00001 0.00002 0.00003 0.00005 2.55561 R8 2.54014 0.00000 0.00001 -0.00003 -0.00002 2.54012 R9 2.73567 -0.00001 -0.00001 0.00000 -0.00001 2.73566 R10 2.49453 0.00000 0.00001 0.00001 0.00002 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49729 -0.00001 -0.00002 -0.00001 -0.00003 2.49726 R13 2.46219 0.00001 0.00002 -0.00002 0.00000 2.46219 R14 2.60715 0.00000 0.00001 -0.00004 -0.00003 2.60712 R15 2.19180 0.00000 0.00000 0.00000 0.00001 2.19181 R16 2.04248 0.00000 0.00000 0.00001 0.00001 2.04249 R17 2.04181 0.00000 -0.00001 -0.00001 -0.00002 2.04180 R18 2.93582 -0.00001 -0.00003 0.00004 0.00001 2.93583 R19 2.06051 0.00000 -0.00001 -0.00003 -0.00004 2.06047 R20 2.06039 0.00000 0.00001 0.00003 0.00004 2.06043 R21 2.95524 0.00000 0.00000 -0.00004 -0.00004 2.95519 R22 2.88415 -0.00001 -0.00002 -0.00002 -0.00004 2.88411 R23 2.90171 0.00000 -0.00001 0.00000 -0.00001 2.90170 R24 2.84684 0.00000 -0.00001 0.00001 -0.00001 2.84684 R25 2.06380 0.00000 0.00000 -0.00001 -0.00002 2.06378 R26 2.06365 0.00000 -0.00001 0.00001 0.00001 2.06365 R27 2.06425 0.00000 0.00000 -0.00001 -0.00001 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58134 0.00000 0.00001 0.00003 0.00004 2.58138 R30 2.04049 0.00000 -0.00001 0.00001 0.00000 2.04049 R31 2.78673 0.00001 0.00001 -0.00003 -0.00002 2.78671 R32 2.71258 0.00001 0.00001 0.00002 0.00003 2.71261 R33 2.64608 0.00000 0.00000 -0.00002 -0.00002 2.64606 R34 2.64535 0.00000 0.00000 -0.00001 -0.00002 2.64533 R35 2.61842 0.00000 -0.00001 0.00001 0.00000 2.61842 R36 2.04922 0.00000 -0.00001 0.00000 0.00000 2.04922 R37 2.64501 0.00000 0.00001 -0.00001 0.00000 2.64501 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64398 0.00000 0.00001 0.00001 0.00002 2.64400 R40 2.61939 0.00000 0.00000 0.00000 -0.00001 2.61939 R41 2.04842 0.00000 0.00001 0.00001 0.00001 2.04843 R42 2.04765 0.00000 0.00000 -0.00001 -0.00001 2.04764 R43 2.63381 0.00000 -0.00001 -0.00001 -0.00002 2.63379 R44 2.63593 0.00000 0.00001 -0.00002 -0.00001 2.63592 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61718 0.00000 -0.00001 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00002 0.00002 2.62748 R49 2.04688 0.00000 0.00000 0.00000 0.00001 2.04688 R50 2.61595 0.00000 0.00001 -0.00001 0.00000 2.61595 R51 2.04730 0.00000 0.00000 0.00000 0.00001 2.04731 A1 1.56332 0.00000 -0.00001 -0.00003 -0.00003 1.56329 A2 1.86065 0.00001 0.00002 -0.00004 -0.00002 1.86063 A3 1.91280 0.00000 -0.00001 0.00001 0.00001 1.91281 A4 2.11293 0.00000 0.00001 -0.00005 -0.00004 2.11289 A5 2.25557 0.00000 0.00000 0.00003 0.00003 2.25560 A6 1.78837 0.00000 0.00000 -0.00002 -0.00002 1.78835 A7 1.78570 0.00000 0.00001 0.00001 0.00003 1.78573 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 -0.00001 -0.00001 -0.00001 2.00894 A10 2.12277 0.00000 -0.00001 -0.00001 -0.00002 2.12275 A11 2.15144 0.00000 0.00001 0.00002 0.00003 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14438 0.00000 -0.00002 0.00005 0.00004 2.14442 A14 2.20984 0.00000 0.00002 -0.00005 -0.00003 2.20980 A15 1.95450 0.00000 -0.00001 0.00000 -0.00001 1.95450 A16 1.90070 0.00000 -0.00002 0.00003 0.00001 1.90071 A17 1.86022 0.00000 0.00003 -0.00005 -0.00002 1.86020 A18 1.93132 0.00000 -0.00001 -0.00001 -0.00002 1.93131 A19 1.91787 0.00000 0.00000 0.00004 0.00004 1.91792 A20 1.89710 0.00000 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0.00010 0.00000 0.00003 0.00004 0.00006 0.00016 D121 3.13175 0.00000 0.00002 0.00003 0.00005 3.13180 D122 0.00070 0.00000 0.00002 0.00004 0.00006 0.00076 D123 -0.00878 0.00000 0.00005 0.00001 0.00006 -0.00873 D124 -3.13983 0.00000 0.00005 0.00002 0.00007 -3.13976 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001830 0.000006 NO RMS Displacement 0.000339 0.000004 NO Predicted change in Energy=-5.565322D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992865 7.927718 6.677242 2 9 0 -2.007258 10.812242 2.835557 3 9 0 2.411965 9.469636 -0.000091 4 8 0 1.073033 8.393678 4.471141 5 7 0 1.117172 11.169904 5.084395 6 7 0 2.151581 10.906782 5.914857 7 7 0 2.699815 12.550654 4.462125 8 7 0 -0.511305 7.358292 6.486288 9 7 0 3.789488 4.281577 11.978840 10 6 0 3.071486 11.759311 5.503137 11 6 0 1.464209 12.145250 4.227035 12 6 0 -0.104946 10.396338 5.145277 13 6 0 -0.064515 9.169172 4.193423 14 6 0 -1.365125 8.319474 4.372197 15 6 0 -1.373463 7.104199 3.433663 16 6 0 -1.499294 7.859378 5.800412 17 6 0 -2.209208 7.235700 8.040550 18 6 0 -0.890868 7.007165 7.765355 19 6 0 2.997704 4.743934 11.268507 20 6 0 0.109723 6.428968 8.681404 21 6 0 -0.108332 6.398489 10.064222 22 6 0 0.832843 5.843554 10.916366 23 6 0 2.017443 5.315940 10.389633 24 6 0 2.251186 5.348669 9.010541 25 6 0 1.300564 5.902448 8.167347 26 6 0 0.062371 9.652523 2.751350 27 6 0 1.187920 9.325644 1.997158 28 6 0 1.313148 9.799771 0.701547 29 6 0 0.352750 10.600235 0.105740 30 6 0 -0.775823 10.932497 0.846785 31 6 0 -0.899437 10.457721 2.141233 32 1 0 4.042501 11.816672 5.974364 33 1 0 0.794911 12.524582 3.468375 34 1 0 0.904975 7.947082 5.320563 35 1 0 -2.219813 8.956915 4.135815 36 1 0 -2.757757 7.021927 8.945716 37 1 0 -1.011471 6.825685 10.485846 38 1 0 0.658268 5.825395 11.985921 39 1 0 3.169824 4.939994 8.605434 40 1 0 1.475349 5.924056 7.098190 41 1 0 1.961283 8.705752 2.430265 42 1 0 0.485241 10.953732 -0.909509 43 1 0 -1.559234 11.555661 0.432461 44 1 0 -0.946310 11.045287 4.900657 45 1 0 -0.210279 10.061703 6.177629 46 1 0 -0.494137 6.482506 3.614853 47 1 0 -2.269939 6.502657 3.600075 48 1 0 -1.364738 7.426541 2.390069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904125 0.000000 3 F 8.727913 5.419688 0.000000 4 O 4.649249 4.244146 4.789817 0.000000 5 N 5.471868 3.866168 5.515378 2.843495 0.000000 6 N 5.993444 5.175613 6.092602 3.092454 1.352369 7 N 7.660606 5.274877 5.430184 4.463962 2.190537 8 N 2.553204 5.243614 7.421347 2.764591 4.375572 9 N 9.348883 12.643238 13.126626 8.980760 10.105627 10 C 7.268836 5.814341 5.996924 4.048002 2.083768 11 C 6.607314 3.970416 5.091733 3.779802 1.344173 12 C 4.096472 3.021022 5.802450 2.419244 1.447647 13 C 4.035566 2.884048 4.879426 1.404469 2.488603 14 C 2.848902 2.997915 5.891196 2.441292 3.846294 15 C 3.717721 3.809069 5.631645 2.953719 5.045606 16 C 1.733278 4.215187 7.178908 2.944368 4.279972 17 C 1.718027 6.318575 9.539267 4.985448 5.939834 18 C 2.539646 6.326757 8.790599 4.078133 5.343049 19 C 8.191649 11.532071 12.233423 7.951677 9.114425 20 C 3.986097 7.607143 9.482317 4.744930 6.035719 21 C 4.704329 8.679904 10.820085 6.054663 7.004779 22 C 6.078647 9.902197 11.610819 6.935542 7.903337 23 C 6.760652 10.172100 11.196214 6.737427 7.951411 24 C 6.292523 9.279839 9.909577 5.591625 7.112481 25 C 4.975506 7.967167 8.981485 4.463175 6.106089 26 C 5.265173 2.373900 3.622771 2.358773 2.976264 27 C 6.429335 3.622436 2.346918 2.646196 3.596850 28 C 7.599688 4.074824 1.344873 4.030458 4.596197 29 C 7.843476 3.614759 2.351558 4.944131 5.069110 30 C 6.923742 2.342244 3.608206 4.795814 4.647272 31 C 5.599886 1.354636 4.065337 3.685021 3.638147 32 H 8.069348 6.889163 6.622789 4.774339 3.125365 33 H 6.765740 3.344355 4.896715 4.259961 2.133196 34 H 4.127240 4.781788 5.735726 0.974273 3.238423 35 H 2.848808 2.275542 6.230727 3.357456 4.114923 36 H 2.453917 7.229369 10.618134 6.048013 6.865172 37 H 4.432366 8.683959 11.343071 6.555946 7.251140 38 H 6.777360 10.756525 12.649918 7.952359 8.741020 39 H 7.114994 9.725068 9.754336 5.780730 7.444654 40 H 4.914956 7.361586 7.989617 3.627985 5.630505 41 H 6.571585 4.511194 2.587134 2.247567 3.718733 42 H 8.877655 4.500898 2.596507 5.987551 6.030999 43 H 7.363053 2.555047 4.506554 5.765233 5.380748 44 H 4.130845 2.333358 6.146382 3.360544 2.075391 45 H 3.542075 3.868060 6.737279 2.709483 2.045824 46 H 4.208384 4.652252 5.516901 2.615688 5.169871 47 H 3.467329 4.384747 6.609416 3.938296 5.954739 48 H 4.613223 3.474804 4.914325 3.347976 5.237561 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 4.473173 6.431886 0.000000 9 N 9.129511 11.227913 7.624377 0.000000 10 C 1.320055 1.359437 5.759509 9.918002 0.000000 11 C 2.203413 1.321492 5.649942 11.284270 2.088235 12 C 2.438179 3.602007 3.345619 9.962656 3.474979 13 C 3.300561 4.375859 2.955696 9.967680 4.273017 14 C 4.630462 5.868110 2.474320 10.036716 5.726694 15 C 5.748208 6.878459 3.182201 10.375130 6.760944 16 C 4.756958 6.436738 1.302934 8.885092 6.015802 17 C 6.083740 8.071702 2.305133 7.760241 7.401841 18 C 5.280895 7.384755 1.379627 6.862071 6.587926 19 C 8.207203 10.361489 6.482101 1.159857 9.080774 20 C 5.645687 7.873115 2.463301 5.387490 6.876480 21 C 6.530630 8.781703 3.726288 4.831157 7.723545 22 C 7.238123 9.493577 4.871012 3.508615 8.325308 23 C 7.162340 9.377744 5.079554 2.595309 8.155114 24 C 6.362845 8.529827 4.247563 3.509396 7.353306 25 C 5.553494 7.738554 2.868503 4.832127 6.673607 26 C 3.993212 4.275748 4.420674 11.308626 4.589734 27 C 4.333244 4.331579 5.187497 11.482367 4.665023 28 C 5.395095 4.861291 6.538553 12.796877 5.476022 29 C 6.088975 5.318923 7.208896 13.881899 6.153607 30 C 5.852838 5.269647 6.681984 13.747707 6.096476 31 C 4.873459 4.766709 5.351318 12.526343 5.363279 32 H 2.099291 2.151373 6.393463 9.638226 1.080840 33 H 3.231580 2.148693 6.124096 12.220583 3.147808 34 H 3.266042 5.015101 1.926509 8.129514 4.388643 35 H 5.106472 6.101162 3.316522 10.930852 6.141729 36 H 6.955559 8.969644 3.347906 7.718535 8.262822 37 H 6.895954 9.101326 4.065748 5.634779 8.114098 38 H 8.056568 10.295850 5.827833 3.491127 9.113806 39 H 6.624090 8.678137 4.887704 3.492473 7.492463 40 H 5.165764 7.236018 2.525519 5.645682 6.256361 41 H 4.125909 4.411026 4.937678 10.681337 4.472059 42 H 7.025017 6.025690 8.283604 14.884396 6.961296 43 H 6.651907 5.947075 7.440758 14.657422 6.869993 44 H 3.262624 3.968963 4.037002 10.875488 4.124984 45 H 2.522219 4.196007 2.737576 9.113838 3.755901 46 H 5.644825 6.909531 3.002071 9.651415 6.642586 47 H 6.656153 7.875269 3.486421 10.576085 7.732068 48 H 6.074596 6.860798 4.184736 11.331434 6.938600 11 12 13 14 15 11 C 0.000000 12 C 2.522718 0.000000 13 C 3.345918 1.553575 0.000000 14 C 4.760543 2.549327 1.563820 0.000000 15 C 5.839008 3.921344 2.560214 1.535515 0.000000 16 C 5.443029 2.968093 2.521223 1.506482 2.487495 17 C 7.220843 4.774952 4.810240 3.917123 4.683927 18 C 6.668284 4.355339 4.256270 3.668868 4.359573 19 C 10.330218 8.892135 8.889135 8.909425 9.277001 20 C 7.372375 5.318863 5.261278 4.931374 5.494959 21 C 8.340917 6.338677 6.491909 6.137496 6.786966 22 C 9.211793 7.410314 7.554002 7.333988 7.902396 23 C 9.215376 7.603831 7.587817 7.528115 7.942395 24 C 8.348340 6.780162 6.569881 6.589205 6.879066 25 C 7.384132 5.594946 5.322311 5.229825 5.567979 26 C 3.218149 2.512397 1.526205 2.538092 3.003518 27 C 3.605394 3.567708 2.533112 3.629219 3.682261 28 C 4.237116 4.702512 3.806417 4.778922 4.684917 29 C 4.539547 5.064385 4.351001 5.133773 5.126124 30 C 4.232565 4.383443 3.849060 4.427607 4.658860 31 C 3.575632 3.107935 2.562994 3.125086 3.625077 32 H 3.131886 4.461620 5.200826 6.636246 7.615460 33 H 1.080472 2.855024 3.538797 4.813064 5.838116 34 H 4.374146 2.655093 1.924541 2.488258 3.076057 35 H 4.872968 2.750203 2.166490 1.092108 2.154502 36 H 8.144899 5.733010 5.869284 4.953799 5.683816 37 H 8.579014 6.487914 6.781094 6.303426 7.066958 38 H 10.039443 8.262592 8.510363 8.263374 8.882815 39 H 8.602046 7.243514 6.914675 7.064484 7.216125 40 H 6.851781 5.129572 4.619483 4.608400 4.789282 41 H 3.912238 3.807712 2.725315 3.871086 3.833056 42 H 5.363038 6.108963 5.433857 6.185433 6.093999 43 H 4.887496 5.066519 4.698335 5.102167 5.371893 44 H 2.733914 1.090352 2.190331 2.807977 4.226902 45 H 3.309062 1.090334 2.180581 2.761996 4.198712 46 H 6.023002 4.220396 2.781634 2.169479 1.092038 47 H 6.795277 4.715464 3.510877 2.171562 1.092344 48 H 5.800310 4.242398 2.824789 2.173974 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226534 1.366010 0.000000 19 C 7.734924 6.613663 5.702217 0.000000 20 C 3.596543 2.537509 1.474666 4.227632 0.000000 21 C 4.716890 3.034774 2.503525 3.719585 1.400237 22 C 5.972888 4.411628 3.775452 2.453527 2.420881 23 C 6.316444 5.202716 4.266773 1.435452 2.792181 24 C 5.538474 4.939320 3.764784 2.453855 2.421000 25 C 4.155858 3.756613 2.486839 3.720166 1.399850 26 C 3.866645 6.243136 5.748637 10.259258 6.749747 27 C 4.882192 7.240921 6.555060 10.498824 7.364265 28 C 6.137864 8.534777 7.909091 11.834689 8.745780 29 C 6.585716 8.991381 8.551400 12.880195 9.539421 30 C 5.874172 8.214083 7.955381 12.694491 9.080046 31 C 4.527781 6.848274 6.598269 11.451733 7.747457 32 H 6.811896 8.021116 7.118788 8.896245 7.198762 33 H 5.697886 7.609323 7.193593 11.235339 8.049949 34 H 2.453255 4.195537 3.175769 7.072320 3.772579 35 H 2.120051 4.267277 4.329109 9.790147 5.699091 36 H 3.489698 1.079782 2.208788 6.611350 2.940051 37 H 4.822840 2.753572 2.729203 4.584729 2.161128 38 H 6.859496 5.077139 4.648611 2.675295 3.403680 39 H 6.179936 5.875657 4.633373 2.675822 3.403973 40 H 3.778650 4.022986 2.686488 4.593670 2.150916 41 H 4.904063 7.143483 6.283562 9.740878 6.905706 42 H 7.650911 10.059193 9.629243 13.898853 10.611320 43 H 6.517745 8.773115 8.654876 13.586214 9.854617 44 H 3.356392 5.095762 4.951363 9.788351 6.059675 45 H 2.579552 3.930965 3.509171 8.030371 4.423580 46 H 2.771783 4.805784 4.202300 8.590344 5.102691 47 H 2.697419 4.500984 4.416552 9.468159 5.611429 48 H 3.440333 5.716423 5.412406 10.249583 6.538355 21 22 23 24 25 21 C 0.000000 22 C 1.385608 0.000000 23 C 2.407638 1.399679 0.000000 24 C 2.789209 2.426680 1.399143 0.000000 25 C 2.414369 2.789146 2.407585 1.386121 0.000000 26 C 8.005996 9.042641 8.998423 7.905159 6.702925 27 C 8.679057 9.581404 9.338066 8.132307 7.057067 28 C 10.062256 10.964710 10.698588 9.472677 8.421844 29 C 10.818440 11.820581 11.681329 10.510875 9.378543 30 C 10.293878 11.396561 11.419895 10.343541 9.121590 31 C 8.937391 10.064506 10.148014 9.122293 7.867945 32 H 7.956950 8.390675 8.115108 7.366291 6.877896 33 H 9.047102 10.005506 10.067916 9.183141 8.135643 34 H 5.091879 5.978548 5.818588 4.709562 3.527208 35 H 6.793372 8.061488 8.385778 7.534735 6.162473 36 H 2.942650 4.261975 5.272364 5.281430 4.281245 37 H 1.084401 2.133406 3.385692 3.873375 3.401957 38 H 2.146867 1.083861 2.157554 3.408451 3.872983 39 H 3.873186 3.408563 2.157008 1.083984 2.147643 40 H 3.395656 3.872695 3.390763 2.142448 1.083565 41 H 8.239179 9.026598 8.651331 7.392841 6.419438 42 H 11.896442 12.887438 12.720179 11.530077 10.419670 43 H 11.021450 12.176307 12.282997 11.252978 9.998286 44 H 6.996952 8.149365 8.469835 7.717939 6.493727 45 H 5.341829 6.429347 6.725027 6.024690 4.851910 46 H 6.461444 7.448572 7.318918 6.159207 4.927739 47 H 6.816788 7.974321 8.117145 7.144607 5.828269 48 H 7.843984 8.946114 8.937943 7.824520 6.542449 26 27 28 29 30 26 C 0.000000 27 C 1.393742 0.000000 28 C 2.405788 1.385310 0.000000 29 C 2.825196 2.428900 1.384953 0.000000 30 C 2.443005 2.785968 2.380748 1.390403 0.000000 31 C 1.394869 2.378952 2.720501 2.394059 1.384301 32 H 5.559928 5.492906 6.270555 7.038092 7.091550 33 H 3.049502 3.542900 3.917716 3.899479 3.445965 34 H 3.196774 3.609088 4.993433 5.876951 5.634934 35 H 2.758437 4.040106 4.998641 5.055698 4.099482 36 H 7.296802 8.316125 9.604947 10.031187 9.209414 37 H 8.304612 9.118385 10.487209 11.129013 10.480121 38 H 10.013955 10.597531 11.981721 12.807465 12.337725 39 H 8.132311 8.175034 9.462352 10.593348 10.567632 40 H 5.898558 6.137910 7.480943 8.486532 8.320596 41 H 2.146005 1.081637 2.146024 3.402919 3.867499 42 H 3.908177 3.404870 2.147686 1.083163 2.162244 43 H 3.410101 3.868864 3.377297 2.162237 1.083389 44 H 2.752590 3.992795 4.928385 4.987671 4.059023 45 H 3.461381 4.469126 5.690072 6.121672 5.431024 46 H 3.332318 3.678272 4.770522 5.476019 5.248234 47 H 4.010194 4.742931 5.666651 5.989909 5.425538 48 H 2.668738 3.205782 3.956564 4.270861 3.875600 31 32 33 34 35 31 C 0.000000 32 H 6.400187 0.000000 33 H 2.983962 4.162687 0.000000 34 H 4.434788 5.024465 4.939253 0.000000 35 H 2.823857 7.125661 4.718292 3.491087 0.000000 36 H 7.845955 8.835272 8.538263 5.235767 5.212361 37 H 9.101472 8.414634 9.218750 5.622317 6.806256 38 H 10.991031 9.137136 10.837268 6.999244 8.928266 39 H 9.422848 7.414364 9.463380 4.996248 8.072256 40 H 7.124966 6.525043 7.563432 2.752802 5.623888 41 H 3.366994 5.154603 4.125719 3.169415 4.522560 42 H 3.386796 7.796568 4.661473 6.930362 6.062993 43 H 2.135582 7.884178 3.962017 6.556502 4.572163 44 H 2.821675 5.161019 2.696590 3.633518 2.562829 45 H 4.113911 4.605146 3.796872 2.539680 3.070471 46 H 4.258891 7.389296 6.179788 2.648008 3.061381 47 H 4.432722 8.586205 6.758271 3.889284 2.512550 48 H 3.076764 7.833177 5.640643 3.743042 2.474030 36 37 38 39 40 36 H 0.000000 37 H 2.336670 0.000000 38 H 4.726920 2.457404 0.000000 39 H 6.291776 4.957318 4.303433 0.000000 40 H 4.747405 4.298073 4.956539 2.472126 0.000000 41 H 8.219228 8.790012 10.065033 7.333091 5.455593 42 H 11.095115 12.212085 13.878829 11.571783 9.507954 43 H 9.719399 11.123995 13.085706 11.529463 9.238810 44 H 5.985922 7.000259 8.945552 8.242725 6.076231 45 H 4.836547 5.447426 7.241335 6.599336 4.561677 46 H 5.816618 6.898982 8.475530 6.380427 4.040343 47 H 5.392911 7.007278 8.908171 7.555565 5.157400 48 H 6.714218 8.125727 9.936630 8.085539 5.699996 41 42 43 44 45 41 H 0.000000 42 H 4.287913 0.000000 43 H 4.950479 2.518547 0.000000 44 H 4.475529 5.984626 4.538825 0.000000 45 H 4.538395 7.176837 6.087574 1.771958 0.000000 46 H 3.517835 6.435906 6.082676 4.762007 4.411241 47 H 4.911754 6.909372 6.005974 4.907035 4.853123 48 H 3.563765 5.172109 4.573805 4.424190 4.756309 46 47 48 46 H 0.000000 47 H 1.775978 0.000000 48 H 1.774611 1.771176 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319217 0.0729707 0.0655454 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4738523934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4313958339 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000383 0.000073 -0.000101 Rot= 1.000000 -0.000003 -0.000003 0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3072 1703. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3638. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2908 1512. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728021 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000011019 -0.000001044 0.000006622 2 9 0.000004102 -0.000000145 0.000003780 3 9 -0.000008652 -0.000000883 0.000001105 4 8 -0.000013720 -0.000001222 0.000021416 5 7 -0.000002091 -0.000022879 0.000011802 6 7 0.000000258 0.000003716 -0.000012659 7 7 0.000014784 0.000004881 -0.000000930 8 7 0.000009528 0.000000822 -0.000003787 9 7 -0.000002481 -0.000002566 -0.000009755 10 6 -0.000003890 0.000002763 0.000011552 11 6 0.000008568 0.000006910 -0.000005928 12 6 0.000007568 -0.000012399 0.000013195 13 6 0.000018072 0.000011173 0.000010973 14 6 -0.000003561 -0.000006569 0.000004068 15 6 0.000009861 0.000000332 -0.000002939 16 6 -0.000006466 0.000009750 -0.000016192 17 6 0.000005653 -0.000007643 0.000000613 18 6 -0.000026650 0.000003236 0.000011039 19 6 -0.000002328 -0.000001264 0.000001675 20 6 0.000000787 0.000001790 0.000004243 21 6 0.000001179 -0.000004172 0.000011980 22 6 -0.000008707 -0.000003069 -0.000003883 23 6 0.000008033 0.000001833 -0.000003347 24 6 0.000002231 -0.000010493 0.000001087 25 6 0.000003591 -0.000005210 -0.000001565 26 6 -0.000003285 -0.000010959 -0.000003164 27 6 0.000002402 -0.000000798 -0.000002554 28 6 0.000006632 0.000004553 -0.000000565 29 6 -0.000004593 0.000003119 0.000003171 30 6 0.000004953 -0.000001293 -0.000008241 31 6 -0.000010526 0.000008876 0.000004501 32 1 0.000000770 -0.000004774 -0.000007076 33 1 -0.000004223 -0.000002255 -0.000001145 34 1 0.000004686 0.000001512 -0.000016477 35 1 -0.000002581 0.000007503 0.000000033 36 1 0.000003735 0.000005227 0.000000484 37 1 0.000002288 0.000002768 -0.000000764 38 1 0.000000457 0.000001235 0.000000424 39 1 -0.000001288 0.000001641 -0.000000993 40 1 0.000000626 0.000001150 -0.000003475 41 1 -0.000000464 0.000001379 -0.000005502 42 1 -0.000001453 -0.000000294 0.000001661 43 1 0.000002584 0.000001514 -0.000000366 44 1 -0.000007847 0.000010691 -0.000003509 45 1 -0.000001946 -0.000002171 -0.000012124 46 1 -0.000007579 0.000001232 -0.000000018 47 1 -0.000005235 0.000000951 0.000001729 48 1 -0.000004807 0.000001544 -0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026650 RMS 0.000007039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000016941 RMS 0.000004184 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 DE= 8.03D-09 DEPred=-5.57D-09 R=-1.44D+00 Trust test=-1.44D+00 RLast= 1.11D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00000 0.00142 0.00207 0.00281 0.00389 Eigenvalues --- 0.00476 0.00599 0.00667 0.01020 0.01149 Eigenvalues --- 0.01187 0.01504 0.01648 0.01677 0.01775 Eigenvalues --- 0.01825 0.01970 0.01997 0.02055 0.02097 Eigenvalues --- 0.02158 0.02187 0.02190 0.02204 0.02250 Eigenvalues --- 0.02278 0.02329 0.02374 0.02518 0.02557 Eigenvalues --- 0.02782 0.03157 0.03321 0.03707 0.03838 Eigenvalues --- 0.04224 0.04548 0.04922 0.05178 0.05269 Eigenvalues --- 0.05389 0.05515 0.05752 0.05833 0.06549 Eigenvalues --- 0.06852 0.07502 0.08240 0.08440 0.10616 Eigenvalues --- 0.11191 0.11973 0.12284 0.13140 0.13717 Eigenvalues --- 0.14213 0.14704 0.14855 0.15070 0.15241 Eigenvalues --- 0.15400 0.15712 0.15929 0.15969 0.16118 Eigenvalues --- 0.16637 0.17087 0.17917 0.18639 0.18703 Eigenvalues --- 0.19374 0.20154 0.20559 0.21242 0.21877 Eigenvalues --- 0.21969 0.22570 0.22594 0.22929 0.23329 Eigenvalues --- 0.24098 0.24418 0.24831 0.25615 0.25849 Eigenvalues --- 0.26568 0.28416 0.28512 0.28958 0.29731 Eigenvalues --- 0.30166 0.31336 0.32050 0.33460 0.33609 Eigenvalues --- 0.34031 0.34155 0.34344 0.34575 0.34803 Eigenvalues --- 0.35189 0.35266 0.35427 0.35520 0.35575 Eigenvalues --- 0.35607 0.35703 0.35782 0.36094 0.36292 Eigenvalues --- 0.36808 0.36950 0.37764 0.38531 0.39311 Eigenvalues --- 0.41309 0.41505 0.42340 0.42691 0.43448 Eigenvalues --- 0.44442 0.44909 0.45517 0.45733 0.46363 Eigenvalues --- 0.47398 0.47892 0.48582 0.48722 0.49534 Eigenvalues --- 0.50151 0.50474 0.51549 0.52944 0.57191 Eigenvalues --- 0.59765 0.65123 1.25238 Eigenvalue 1 is 4.22D-09 Eigenvector: D7 D5 D6 D63 D64 1 -0.28161 -0.24162 -0.23049 0.20002 0.18564 D65 D55 D67 D54 D58 1 0.18322 0.17555 0.17460 0.17016 0.16963 En-DIIS/RFO-DIIS IScMMF= 0 using points: 193 192 191 190 189 RFO step: Lambda=-8.89081020D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01844 0.02869 0.05510 0.14849 0.74928 Iteration 1 RMS(Cart)= 0.00023710 RMS(Int)= 0.00000001 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 3.27542 0.00000 0.00000 -0.00001 -0.00001 3.27541 R2 3.24660 0.00000 -0.00001 -0.00001 -0.00002 3.24658 R3 2.55989 0.00000 -0.00001 0.00000 -0.00001 2.55988 R4 2.54144 -0.00001 -0.00002 0.00001 -0.00001 2.54143 R5 2.65406 -0.00001 -0.00003 0.00000 -0.00003 2.65403 R6 1.84111 -0.00002 -0.00003 0.00001 -0.00002 1.84109 R7 2.55561 -0.00001 -0.00003 -0.00002 -0.00005 2.55556 R8 2.54012 0.00001 0.00003 -0.00001 0.00002 2.54014 R9 2.73566 0.00000 -0.00001 0.00000 -0.00001 2.73565 R10 2.49454 0.00000 -0.00001 0.00001 0.00000 2.49454 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49726 0.00001 0.00001 0.00001 0.00002 2.49728 R13 2.46219 0.00001 0.00002 0.00002 0.00004 2.46222 R14 2.60712 0.00002 0.00004 0.00000 0.00004 2.60715 R15 2.19181 -0.00001 -0.00001 0.00001 0.00000 2.19181 R16 2.04249 0.00000 -0.00001 0.00000 -0.00001 2.04248 R17 2.04180 0.00000 0.00001 -0.00001 0.00000 2.04179 R18 2.93583 -0.00001 -0.00004 0.00001 -0.00003 2.93580 R19 2.06047 0.00001 0.00004 -0.00001 0.00003 2.06050 R20 2.06043 -0.00001 -0.00003 0.00001 -0.00003 2.06040 R21 2.95519 0.00000 0.00004 0.00002 0.00006 2.95525 R22 2.88411 0.00001 0.00002 -0.00001 0.00002 2.88413 R23 2.90170 0.00000 0.00000 -0.00002 -0.00001 2.90169 R24 2.84684 0.00000 -0.00001 0.00000 -0.00001 2.84683 R25 2.06378 0.00001 0.00001 -0.00001 0.00001 2.06379 R26 2.06365 0.00000 -0.00001 0.00000 -0.00001 2.06364 R27 2.06423 0.00000 0.00001 0.00000 0.00001 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58138 -0.00002 -0.00003 0.00000 -0.00003 2.58136 R30 2.04049 0.00000 -0.00001 0.00000 -0.00001 2.04048 R31 2.78671 0.00001 0.00002 0.00001 0.00003 2.78674 R32 2.71261 -0.00001 -0.00002 -0.00001 -0.00002 2.71259 R33 2.64606 0.00001 0.00001 0.00000 0.00001 2.64607 R34 2.64533 0.00001 0.00001 0.00000 0.00001 2.64535 R35 2.61842 -0.00001 -0.00001 0.00000 -0.00002 2.61840 R36 2.04922 0.00000 0.00000 -0.00001 -0.00001 2.04921 R37 2.64501 0.00001 0.00001 0.00000 0.00001 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 -0.00001 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 -0.00001 0.00000 -0.00001 2.04843 R42 2.04764 0.00000 0.00001 0.00000 0.00001 2.04765 R43 2.63379 0.00001 0.00001 0.00000 0.00001 2.63380 R44 2.63592 0.00001 0.00002 0.00001 0.00003 2.63595 R45 2.61786 0.00000 0.00000 -0.00001 -0.00001 2.61785 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 -0.00001 2.61718 R48 2.62748 -0.00001 -0.00002 -0.00001 -0.00002 2.62746 R49 2.04688 0.00000 0.00000 0.00000 -0.00001 2.04688 R50 2.61595 0.00001 0.00001 0.00001 0.00002 2.61597 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56329 0.00001 0.00003 0.00000 0.00003 1.56332 A2 1.86063 0.00001 0.00004 0.00002 0.00006 1.86069 A3 1.91281 -0.00001 -0.00001 0.00001 0.00000 1.91281 A4 2.11289 0.00001 0.00005 0.00000 0.00004 2.11293 A5 2.25560 0.00000 -0.00003 -0.00001 -0.00003 2.25556 A6 1.78835 0.00001 0.00001 0.00000 0.00001 1.78836 A7 1.78573 -0.00001 -0.00002 -0.00001 -0.00003 1.78570 A8 1.95768 0.00000 0.00000 -0.00001 -0.00001 1.95767 A9 2.00894 0.00000 0.00001 0.00000 0.00001 2.00895 A10 2.12275 0.00000 0.00001 0.00000 0.00002 2.12277 A11 2.15147 0.00000 -0.00002 -0.00001 -0.00003 2.15144 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14442 -0.00001 -0.00005 0.00001 -0.00004 2.14437 A14 2.20980 0.00000 0.00005 -0.00001 0.00004 2.20984 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90071 0.00000 -0.00003 -0.00002 -0.00004 1.90066 A17 1.86020 0.00001 0.00005 0.00002 0.00007 1.86027 A18 1.93131 0.00000 0.00001 0.00000 0.00001 1.93132 A19 1.91792 -0.00001 -0.00004 0.00000 -0.00004 1.91787 A20 1.89709 0.00000 0.00001 0.00000 0.00001 1.89710 A21 1.91355 0.00000 0.00001 0.00000 0.00002 1.91356 A22 1.92944 0.00000 0.00001 -0.00002 -0.00001 1.92943 A23 1.86959 0.00000 0.00003 -0.00001 0.00002 1.86961 A24 1.91506 -0.00001 -0.00004 0.00000 -0.00004 1.91502 A25 1.90807 0.00000 0.00002 -0.00001 0.00001 1.90808 A26 1.92756 0.00000 -0.00002 0.00003 0.00001 1.92757 A27 1.94408 0.00000 0.00003 0.00000 0.00004 1.94411 A28 1.92665 -0.00001 -0.00002 -0.00002 -0.00005 1.92661 A29 1.88493 0.00000 -0.00004 0.00001 -0.00003 1.88491 A30 1.91481 0.00000 0.00004 0.00001 0.00005 1.91485 A31 1.90224 0.00000 0.00000 0.00001 0.00001 1.90225 A32 1.88995 0.00000 -0.00001 -0.00001 -0.00002 1.88993 A33 1.92280 0.00000 0.00003 0.00001 0.00004 1.92284 A34 1.92536 0.00000 -0.00003 0.00000 -0.00003 1.92533 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89869 0.00000 -0.00002 -0.00001 -0.00002 1.89867 A37 1.89663 0.00000 0.00003 0.00001 0.00004 1.89667 A38 1.89086 0.00000 -0.00002 0.00000 -0.00002 1.89083 A39 1.98480 -0.00001 -0.00003 0.00000 -0.00003 1.98477 A40 2.14635 0.00000 0.00001 0.00001 0.00001 2.14636 A41 2.15194 0.00001 0.00002 -0.00001 0.00001 2.15196 A42 1.92596 0.00000 -0.00001 0.00000 -0.00001 1.92595 A43 2.10973 0.00000 0.00001 0.00000 0.00001 2.10975 A44 2.24727 0.00000 0.00000 -0.00001 -0.00001 2.24727 A45 1.99294 0.00000 0.00001 0.00000 0.00001 1.99295 A46 2.08177 0.00000 -0.00002 0.00000 -0.00002 2.08176 A47 2.20843 0.00000 0.00001 0.00000 0.00001 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09044 0.00000 -0.00001 0.00000 -0.00001 2.09043 A50 2.07938 0.00000 0.00000 0.00000 0.00001 2.07939 A51 2.10631 0.00000 -0.00001 0.00000 -0.00001 2.10631 A52 2.10029 0.00000 -0.00001 0.00000 -0.00001 2.10028 A53 2.07644 0.00000 0.00001 0.00000 0.00001 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 -0.00001 0.00000 -0.00001 2.09923 A56 2.09596 0.00000 0.00001 0.00000 0.00001 2.09597 A57 2.09181 0.00000 0.00004 -0.00001 0.00002 2.09183 A58 2.09292 -0.00001 -0.00005 0.00001 -0.00004 2.09288 A59 2.09845 0.00000 0.00001 0.00000 0.00002 2.09846 A60 2.08790 0.00000 -0.00001 -0.00001 -0.00001 2.08789 A61 2.09569 0.00000 0.00001 0.00001 0.00001 2.09571 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09921 0.00001 0.00003 -0.00001 0.00002 2.09922 A67 2.13978 -0.00001 -0.00002 0.00001 -0.00001 2.13977 A68 2.04378 0.00000 0.00000 0.00000 -0.00001 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08880 0.00001 0.00003 0.00001 0.00004 2.08883 A71 2.10134 0.00000 -0.00003 -0.00001 -0.00004 2.10130 A72 2.06892 0.00000 0.00000 0.00000 0.00001 2.06892 A73 2.07604 0.00000 0.00000 -0.00001 -0.00001 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00001 0.00000 0.00001 2.06202 A76 2.10253 0.00000 0.00000 0.00001 0.00000 2.10253 A77 2.11864 0.00000 0.00000 -0.00001 -0.00001 2.11863 A78 2.08162 0.00000 0.00001 0.00000 0.00000 2.08163 A79 2.11831 0.00000 -0.00002 -0.00001 -0.00003 2.11828 A80 2.08325 0.00000 0.00002 0.00001 0.00002 2.08327 A81 2.08378 0.00000 -0.00001 0.00001 0.00000 2.08378 A82 2.05167 0.00001 0.00002 -0.00001 0.00001 2.05168 A83 2.14769 0.00000 -0.00001 0.00000 -0.00001 2.14767 A84 3.14135 0.00001 0.00013 -0.00002 0.00011 3.14146 A85 3.14187 0.00000 0.00003 0.00009 0.00012 3.14199 D1 0.00026 0.00000 0.00000 0.00003 0.00003 0.00028 D2 3.12757 0.00000 0.00007 0.00006 0.00012 3.12769 D3 0.00805 0.00000 0.00002 -0.00002 0.00000 0.00805 D4 -3.11294 0.00000 -0.00014 0.00000 -0.00013 -3.11308 D5 1.26394 0.00000 0.00011 0.00005 0.00015 1.26409 D6 -0.84957 0.00001 0.00014 0.00006 0.00020 -0.84937 D7 -2.95058 0.00000 0.00015 0.00003 0.00018 -2.95040 D8 0.00508 0.00000 0.00001 0.00000 0.00001 0.00509 D9 3.08645 0.00000 0.00019 -0.00001 0.00018 3.08663 D10 -0.00611 0.00000 0.00000 0.00002 0.00002 -0.00608 D11 -3.14019 0.00000 0.00000 -0.00001 -0.00001 -3.14020 D12 -3.08109 0.00000 -0.00019 0.00003 -0.00017 -3.08126 D13 0.06801 0.00000 -0.00020 -0.00001 -0.00020 0.06781 D14 -1.58276 0.00000 -0.00008 0.00002 -0.00006 -1.58282 D15 2.55879 0.00000 -0.00008 0.00004 -0.00004 2.55875 D16 0.51509 0.00000 -0.00010 0.00003 -0.00007 0.51503 D17 1.48557 0.00000 0.00013 0.00002 0.00015 1.48571 D18 -0.65607 0.00000 0.00013 0.00003 0.00016 -0.65590 D19 -2.69976 0.00000 0.00011 0.00002 0.00014 -2.69962 D20 -0.00259 0.00000 -0.00003 -0.00002 -0.00004 -0.00264 D21 3.13188 0.00000 0.00012 0.00003 0.00015 3.13203 D22 -0.00089 0.00000 0.00003 0.00003 0.00006 -0.00084 D23 -3.13523 0.00000 -0.00013 -0.00002 -0.00014 -3.13537 D24 0.00415 0.00000 -0.00002 -0.00003 -0.00005 0.00411 D25 3.13789 0.00000 -0.00001 0.00001 -0.00001 3.13788 D26 -0.00851 0.00000 -0.00001 -0.00004 -0.00005 -0.00856 D27 -3.13576 0.00000 -0.00009 -0.00006 -0.00015 -3.13591 D28 0.01512 0.00000 0.00003 0.00003 0.00006 0.01517 D29 -3.13639 0.00000 0.00008 -0.00001 0.00007 -3.13631 D30 0.95254 0.00000 -0.00009 0.00004 -0.00005 0.95249 D31 3.07470 0.00000 -0.00009 0.00001 -0.00008 3.07462 D32 -1.09214 0.00000 -0.00013 0.00005 -0.00008 -1.09222 D33 3.07670 0.00000 -0.00011 0.00002 -0.00010 3.07660 D34 -1.08432 0.00000 -0.00012 -0.00001 -0.00012 -1.08445 D35 1.03202 0.00000 -0.00016 0.00003 -0.00013 1.03189 D36 -1.11132 0.00000 -0.00012 0.00001 -0.00011 -1.11143 D37 1.01084 0.00000 -0.00013 -0.00001 -0.00014 1.01071 D38 3.12719 -0.00001 -0.00017 0.00003 -0.00014 3.12705 D39 -1.04216 0.00000 -0.00006 0.00000 -0.00006 -1.04222 D40 1.08958 0.00000 -0.00001 0.00000 -0.00001 1.08957 D41 -3.13044 0.00000 -0.00006 -0.00002 -0.00008 -3.13052 D42 3.12842 0.00000 -0.00006 0.00001 -0.00005 3.12838 D43 -1.02303 0.00000 0.00000 0.00001 0.00001 -1.02302 D44 1.04014 0.00000 -0.00005 -0.00001 -0.00007 1.04008 D45 1.02384 0.00000 -0.00004 0.00000 -0.00004 1.02380 D46 -3.12761 0.00001 0.00002 0.00000 0.00001 -3.12759 D47 -1.06444 0.00000 -0.00003 -0.00003 -0.00006 -1.06450 D48 -0.02880 0.00000 -0.00004 -0.00011 -0.00015 -0.02895 D49 -3.13858 0.00000 0.00007 -0.00007 0.00000 -3.13859 D50 2.04341 0.00000 0.00000 -0.00012 -0.00012 2.04330 D51 -1.06637 0.00000 0.00011 -0.00008 0.00003 -1.06634 D52 -2.13102 0.00000 -0.00005 -0.00010 -0.00015 -2.13117 D53 1.04239 0.00000 0.00005 -0.00006 -0.00001 1.04238 D54 1.00695 0.00000 0.00007 -0.00001 0.00006 1.00701 D55 3.10345 0.00000 0.00005 -0.00001 0.00004 3.10349 D56 -1.08917 0.00000 0.00001 -0.00002 -0.00001 -1.08917 D57 -1.13162 0.00000 0.00005 0.00001 0.00007 -1.13156 D58 0.96488 0.00000 0.00003 0.00001 0.00004 0.96492 D59 3.05545 0.00000 -0.00001 0.00000 -0.00001 3.05545 D60 3.08494 0.00000 0.00004 0.00002 0.00006 3.08500 D61 -1.10175 0.00000 0.00003 0.00001 0.00004 -1.10171 D62 0.98883 0.00000 -0.00002 0.00001 -0.00001 0.98881 D63 2.36964 0.00000 0.00001 -0.00008 -0.00006 2.36957 D64 -0.78760 0.00000 0.00009 -0.00005 0.00004 -0.78756 D65 -1.76467 0.00000 0.00006 -0.00008 -0.00002 -1.76469 D66 1.36128 0.00000 0.00014 -0.00006 0.00009 1.36137 D67 0.30954 0.00000 0.00008 -0.00007 0.00001 0.30955 D68 -2.84769 0.00000 0.00016 -0.00004 0.00011 -2.84758 D69 -0.01462 0.00000 -0.00003 0.00000 -0.00003 -0.01466 D70 3.13773 0.00000 -0.00009 0.00004 -0.00005 3.13768 D71 3.10430 0.00000 0.00014 -0.00002 0.00012 3.10441 D72 -0.02654 0.00000 0.00008 0.00002 0.00010 -0.02644 D73 2.83189 0.00000 0.00007 -0.00001 0.00006 2.83195 D74 -0.30752 0.00000 0.00009 -0.00003 0.00006 -0.30746 D75 -0.32096 0.00000 0.00013 -0.00005 0.00008 -0.32087 D76 2.82283 0.00000 0.00015 -0.00007 0.00008 2.82290 D77 3.13257 0.00000 0.00001 -0.00003 -0.00003 3.13254 D78 -0.02752 0.00000 -0.00004 -0.00003 -0.00008 -0.02760 D79 -0.01120 0.00000 -0.00001 -0.00001 -0.00002 -0.01123 D80 3.11189 0.00000 -0.00006 -0.00001 -0.00007 3.11182 D81 -3.13619 0.00000 -0.00002 0.00004 0.00002 -3.13617 D82 -0.00116 0.00000 0.00004 0.00003 0.00007 -0.00109 D83 0.00755 0.00000 0.00000 0.00002 0.00002 0.00757 D84 -3.14060 0.00000 0.00006 0.00001 0.00006 -3.14054 D85 0.00724 0.00000 0.00003 0.00000 0.00003 0.00728 D86 3.13925 0.00000 -0.00004 0.00001 -0.00003 3.13922 D87 -3.11610 0.00000 0.00008 0.00000 0.00008 -3.11602 D88 0.01590 0.00000 0.00001 0.00002 0.00002 0.01593 D89 3.13797 0.00000 0.00002 0.00000 0.00003 3.13800 D90 0.00045 0.00000 -0.00004 0.00000 -0.00004 0.00041 D91 0.00595 0.00000 0.00010 -0.00001 0.00008 0.00603 D92 -3.13157 0.00000 0.00003 -0.00002 0.00002 -3.13155 D93 -3.14157 0.00000 -0.00004 0.00001 -0.00003 3.14159 D94 0.00328 0.00000 -0.00012 -0.00003 -0.00015 0.00313 D95 -0.00405 0.00000 0.00003 0.00001 0.00004 -0.00401 D96 3.14079 0.00000 -0.00006 -0.00002 -0.00008 3.14071 D97 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00004 D98 -3.13502 0.00000 -0.00006 -0.00001 -0.00007 -3.13509 D99 3.13833 0.00000 0.00008 0.00001 0.00009 3.13842 D100 0.00331 0.00000 0.00002 0.00002 0.00005 0.00336 D101 -3.10972 0.00000 0.00008 0.00003 0.00011 -3.10961 D102 0.02710 0.00000 0.00008 0.00001 0.00009 0.02719 D103 0.00177 0.00000 -0.00002 -0.00001 -0.00003 0.00174 D104 3.13859 0.00000 -0.00002 -0.00003 -0.00005 3.13854 D105 -0.02210 0.00000 -0.00007 -0.00003 -0.00010 -0.02219 D106 3.10875 0.00000 -0.00005 -0.00002 -0.00007 3.10868 D107 -3.13283 0.00000 0.00004 0.00001 0.00005 -3.13278 D108 -0.00198 0.00000 0.00005 0.00002 0.00007 -0.00191 D109 3.13913 0.00000 0.00005 0.00001 0.00006 3.13919 D110 -0.00041 0.00000 -0.00001 0.00000 -0.00001 -0.00043 D111 0.00234 0.00000 0.00006 0.00003 0.00008 0.00242 D112 -3.13720 0.00000 -0.00001 0.00001 0.00000 -3.13720 D113 -3.14038 0.00000 -0.00005 -0.00001 -0.00006 -3.14044 D114 0.00064 0.00000 -0.00002 -0.00002 -0.00004 0.00060 D115 -0.00085 0.00000 0.00002 0.00000 0.00002 -0.00083 D116 3.14017 0.00000 0.00004 -0.00001 0.00004 3.14021 D117 0.00067 0.00000 0.00001 0.00001 0.00002 0.00069 D118 3.14117 0.00000 -0.00001 0.00001 0.00000 3.14117 D119 -3.14034 0.00000 -0.00001 0.00002 0.00000 -3.14034 D120 0.00016 0.00000 -0.00004 0.00002 -0.00002 0.00014 D121 3.13180 0.00000 -0.00003 -0.00001 -0.00004 3.13176 D122 0.00076 0.00000 -0.00005 -0.00002 -0.00007 0.00070 D123 -0.00873 0.00000 -0.00001 -0.00001 -0.00002 -0.00875 D124 -3.13976 0.00000 -0.00002 -0.00002 -0.00005 -3.13981 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000813 0.000006 NO RMS Displacement 0.000237 0.000004 NO Predicted change in Energy=-1.367249D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992873 7.927712 6.677231 2 9 0 -2.007276 10.812136 2.835518 3 9 0 2.412095 9.469903 -0.000061 4 8 0 1.072926 8.393429 4.471041 5 7 0 1.117199 11.169574 5.084506 6 7 0 2.151508 10.906422 5.915038 7 7 0 2.699851 12.550491 4.462550 8 7 0 -0.511368 7.358136 6.486171 9 7 0 3.789700 4.281779 11.978646 10 6 0 3.071410 11.759061 5.503542 11 6 0 1.464276 12.145052 4.227293 12 6 0 -0.104977 10.396096 5.145249 13 6 0 -0.064559 9.168993 4.193338 14 6 0 -1.365242 8.319342 4.372086 15 6 0 -1.373730 7.104129 3.433484 16 6 0 -1.499376 7.859240 5.800299 17 6 0 -2.209188 7.235795 8.040559 18 6 0 -0.890886 7.007182 7.765320 19 6 0 2.997854 4.744245 11.268452 20 6 0 0.109760 6.429080 8.681392 21 6 0 -0.108243 6.398713 10.064227 22 6 0 0.832961 5.843843 10.916365 23 6 0 2.017556 5.316219 10.389619 24 6 0 2.251250 5.348824 9.010518 25 6 0 1.300592 5.902536 8.167321 26 6 0 0.062358 9.652410 2.751280 27 6 0 1.187968 9.325667 1.997114 28 6 0 1.313263 9.799965 0.701577 29 6 0 0.352875 10.600461 0.105803 30 6 0 -0.775748 10.932600 0.846802 31 6 0 -0.899427 10.457695 2.141209 32 1 0 4.042411 11.816337 5.974794 33 1 0 0.795011 12.524393 3.468608 34 1 0 0.904816 7.946657 5.320346 35 1 0 -2.219886 8.956882 4.135789 36 1 0 -2.757661 7.022243 8.945817 37 1 0 -1.011341 6.825988 10.485849 38 1 0 0.658439 5.825790 11.985932 39 1 0 3.169913 4.940211 8.605415 40 1 0 1.475359 5.924113 7.098156 41 1 0 1.961352 8.705762 2.430160 42 1 0 0.485404 10.954064 -0.909399 43 1 0 -1.559134 11.555785 0.432469 44 1 0 -0.946256 11.045160 4.900574 45 1 0 -0.210477 10.061371 6.177540 46 1 0 -0.494500 6.482295 3.614610 47 1 0 -2.270286 6.502695 3.599903 48 1 0 -1.365036 7.426530 2.389908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904087 0.000000 3 F 8.728016 5.419681 0.000000 4 O 4.649182 4.244139 4.789877 0.000000 5 N 5.471666 3.866271 5.515294 2.843462 0.000000 6 N 5.993188 5.175694 6.092610 3.092507 1.352342 7 N 7.660418 5.275050 5.430261 4.464092 2.190559 8 N 2.553192 5.243579 7.421415 2.764520 4.375380 9 N 9.348857 12.643073 13.126457 8.980572 10.105105 10 C 7.268584 5.814471 5.997049 4.048145 2.083754 11 C 6.607142 3.970564 5.091690 3.779846 1.344185 12 C 4.096319 3.021041 5.802388 2.419232 1.447643 13 C 4.035533 2.884049 4.879443 1.404454 2.488585 14 C 2.848903 2.997878 5.891328 2.441300 3.846281 15 C 3.717769 3.808971 5.631926 2.953802 5.045636 16 C 1.733272 4.215149 7.178998 2.944320 4.279852 17 C 1.718014 6.318500 9.539343 4.985364 5.939504 18 C 2.539618 6.326685 8.790667 4.078052 5.342721 19 C 8.191616 11.531912 12.233329 7.951521 9.113885 20 C 3.986087 7.607054 9.482352 4.744831 6.035297 21 C 4.704324 8.679796 10.820083 6.054567 7.004316 22 C 6.078632 9.902069 11.610786 6.935430 7.902834 23 C 6.760630 10.171962 11.196169 6.737293 7.950889 24 C 6.292513 9.279733 9.909576 5.591504 7.112016 25 C 4.975494 7.967075 8.981518 4.463056 6.105658 26 C 5.265179 2.373909 3.622769 2.358783 2.976310 27 C 6.429402 3.622443 2.346913 2.646245 3.596803 28 C 7.599775 4.074822 1.344868 4.030504 4.596122 29 C 7.843550 3.614756 2.351543 4.944164 5.069079 30 C 6.923792 2.342256 3.608185 4.795840 4.647315 31 C 5.599896 1.354630 4.065335 3.685036 3.638207 32 H 8.069080 6.889281 6.622884 4.774455 3.125346 33 H 6.765560 3.344464 4.896584 4.259926 2.133182 34 H 4.127163 4.781801 5.735757 0.974262 3.238506 35 H 2.848794 2.275495 6.230867 3.357451 4.114875 36 H 2.453911 7.229254 10.618199 6.047906 6.864737 37 H 4.432362 8.683825 11.343038 6.555834 7.250649 38 H 6.777349 10.756382 12.649858 7.952242 8.740490 39 H 7.114983 9.724942 9.754313 5.780581 7.444152 40 H 4.914945 7.361494 7.989668 3.627838 5.630091 41 H 6.571706 4.511223 2.587094 2.247676 3.718672 42 H 8.877735 4.500889 2.596492 5.987585 6.030963 43 H 7.363123 2.555091 4.506512 5.765267 5.380833 44 H 4.130816 2.333349 6.146233 3.360546 2.075368 45 H 3.541739 3.867977 6.737246 2.709482 2.045864 46 H 4.208414 4.652204 5.517241 2.615862 5.169986 47 H 3.467384 4.384603 6.609747 3.938378 5.954734 48 H 4.613261 3.474676 4.914677 3.348084 5.237626 6 7 8 9 10 6 N 0.000000 7 N 2.261275 0.000000 8 N 4.472967 6.431758 0.000000 9 N 9.128905 11.227247 7.624332 0.000000 10 C 1.320054 1.359442 5.759340 9.917291 0.000000 11 C 2.203400 1.321503 5.649802 11.283711 2.088224 12 C 2.438182 3.602021 3.345508 9.962364 3.474980 13 C 3.300585 4.375953 2.955660 9.967508 4.273101 14 C 4.630466 5.868202 2.474343 10.036687 5.726757 15 C 5.748290 6.878655 3.182309 10.375282 6.761125 16 C 4.756830 6.436685 1.302953 8.885073 6.015709 17 C 6.083339 8.071357 2.305143 7.760245 7.401426 18 C 5.280509 7.384440 1.379646 6.862057 6.587548 19 C 8.206569 10.360820 6.482073 1.159858 9.080046 20 C 5.645179 7.872667 2.463319 5.387461 6.875959 21 C 6.530060 8.781147 3.726323 4.831187 7.722912 22 C 7.237510 9.492952 4.871029 3.508674 8.324609 23 C 7.161717 9.377120 5.079546 2.595297 8.154420 24 C 6.362298 8.529318 4.247555 3.509302 7.352733 25 C 5.552991 7.738124 2.868490 4.832051 6.673110 26 C 3.993301 4.275943 4.420663 11.308450 4.589915 27 C 4.333280 4.331703 5.187538 11.482195 4.665169 28 C 5.395097 4.861371 6.538603 12.796695 5.476130 29 C 6.088998 5.319037 7.208930 13.881711 6.153729 30 C 5.852907 5.269819 6.682003 13.747534 6.096630 31 C 4.873535 4.766888 5.351313 12.526174 5.363431 32 H 2.099293 2.151356 6.393275 9.637410 1.080834 33 H 3.231552 2.148724 6.123930 12.220049 3.147806 34 H 3.266207 5.015302 1.926417 8.129382 4.388863 35 H 5.106419 6.101197 3.316522 10.930787 6.141723 36 H 6.955027 8.969149 3.347912 7.718558 8.262250 37 H 6.895351 9.100715 4.065781 5.634841 8.113411 38 H 8.055919 10.295156 5.827856 3.491249 9.113041 39 H 6.623515 8.677595 4.887677 3.492329 7.491865 40 H 5.165302 7.235654 2.525476 5.645584 6.255940 41 H 4.125947 4.411115 4.937779 10.681202 4.472197 42 H 7.025035 6.025794 8.283641 14.884202 6.961413 43 H 6.652000 5.947264 7.440792 14.657265 6.870157 44 H 3.262595 3.968876 4.037003 10.875280 4.124908 45 H 2.522299 4.196060 2.737383 9.113613 3.755957 46 H 5.645018 6.909840 3.002207 9.651619 6.642895 47 H 6.656194 7.875421 3.486563 10.576353 7.732202 48 H 6.074724 6.861059 4.184830 11.331578 6.938848 11 12 13 14 15 11 C 0.000000 12 C 2.522706 0.000000 13 C 3.345955 1.553560 0.000000 14 C 4.760588 2.549305 1.563852 0.000000 15 C 5.839119 3.921341 2.560268 1.535509 0.000000 16 C 5.442955 2.968009 2.521205 1.506478 2.487527 17 C 7.220536 4.774728 4.810177 3.917143 4.684065 18 C 6.667993 4.355130 4.256207 3.668897 4.359741 19 C 10.329653 8.891827 8.888983 8.909421 9.277205 20 C 7.371978 5.318613 5.261193 4.931414 5.495178 21 C 8.340445 6.338409 6.491818 6.137534 6.787181 22 C 9.211269 7.410028 7.553891 7.334015 7.902615 23 C 9.214843 7.603533 7.587686 7.528132 7.942623 24 C 8.347890 6.779901 6.569771 6.589236 6.879309 25 C 7.383739 5.594696 5.322210 5.229859 5.568217 26 C 3.218268 2.512401 1.526214 2.538134 3.003579 27 C 3.605408 3.567671 2.533134 3.629334 3.682484 28 C 4.237087 4.702446 3.806430 4.779046 4.685166 29 C 4.539565 5.064327 4.351010 5.133868 5.126301 30 C 4.232666 4.383425 3.849077 4.427669 4.658937 31 C 3.575754 3.107926 2.563004 3.125117 3.625099 32 H 3.131868 4.461621 5.200887 6.636292 7.615626 33 H 1.080471 2.854952 3.538757 4.813047 5.838144 34 H 4.374275 2.655201 1.924563 2.488223 3.076016 35 H 4.872971 2.750124 2.166503 1.092113 2.154508 36 H 8.144470 5.732707 5.869190 4.953817 5.683994 37 H 8.578499 6.487617 6.780985 6.303447 7.067145 38 H 10.038870 8.262290 8.510244 8.263397 8.883031 39 H 8.601563 7.243227 6.914538 7.064504 7.216378 40 H 6.851427 5.129321 4.619369 4.608426 4.789527 41 H 3.912223 3.807710 2.725380 3.871256 3.833361 42 H 5.363045 6.108899 5.433863 6.185527 6.094179 43 H 4.887631 5.066533 4.698368 5.102230 5.371937 44 H 2.733813 1.090367 2.190336 2.808013 4.226915 45 H 3.309077 1.090319 2.180525 2.761849 4.198604 46 H 6.023205 4.220477 2.781749 2.169494 1.092031 47 H 6.795349 4.715424 3.510918 2.171538 1.092351 48 H 5.800469 4.242402 2.824850 2.173970 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431313 0.000000 18 C 2.226560 1.365994 0.000000 19 C 7.734919 6.613653 5.702203 0.000000 20 C 3.596579 2.537514 1.474681 4.227604 0.000000 21 C 4.716935 3.034783 2.503545 3.719578 1.400242 22 C 5.972919 4.411628 3.775460 2.453537 2.420873 23 C 6.316457 5.202713 4.266772 1.435439 2.792165 24 C 5.538492 4.939331 3.764796 2.453813 2.421003 25 C 4.155876 3.756621 2.486850 3.720128 1.399857 26 C 3.866650 6.243110 5.748608 10.259115 6.749692 27 C 4.882258 7.240957 6.555090 10.498706 7.364260 28 C 6.137941 8.534828 7.909132 11.834568 8.745784 29 C 6.585773 8.991412 8.551420 12.880058 9.539405 30 C 5.874207 8.214089 7.955378 12.694353 9.080012 31 C 4.527786 6.848244 6.598238 11.451589 7.747400 32 H 6.811789 8.020676 7.118383 8.895414 7.198192 33 H 5.697775 7.609022 7.193302 11.234802 8.049567 34 H 2.453189 4.195462 3.175697 7.072214 3.772504 35 H 2.120034 4.267257 4.329094 9.790097 5.699082 36 H 3.489718 1.079777 2.208767 6.611344 2.940045 37 H 4.822879 2.753583 2.729216 4.584732 2.161126 38 H 6.859529 5.077142 4.648620 2.675329 3.403673 39 H 6.179941 5.875670 4.633381 2.675775 3.403974 40 H 3.778650 4.022999 2.686496 4.593631 2.150927 41 H 4.904189 7.143583 6.283658 9.740809 6.905764 42 H 7.650970 10.059230 9.629268 13.898716 10.611309 43 H 6.517792 8.773137 8.654886 13.586087 9.854596 44 H 3.356417 5.095662 4.951273 9.788126 6.059535 45 H 2.579332 3.930593 3.508856 8.030106 4.423276 46 H 2.771821 4.805928 4.202502 8.590614 5.102965 47 H 2.697454 4.501177 4.416780 9.468479 5.611735 48 H 3.440356 5.716540 5.412552 10.249781 6.538555 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407633 1.399684 0.000000 24 C 2.789225 2.426694 1.399141 0.000000 25 C 2.414386 2.789152 2.407574 1.386120 0.000000 26 C 8.005925 9.042546 8.998310 7.905072 6.702856 27 C 8.679028 9.581345 9.337988 8.132262 7.057050 28 C 10.062226 10.964647 10.698512 9.472643 8.421843 29 C 10.818388 11.820497 11.681234 10.510826 9.378525 30 C 10.293814 11.396468 11.419791 10.343477 9.121552 31 C 8.937311 10.064401 10.147899 9.122211 7.867883 32 H 7.956258 8.389898 8.114324 7.365636 6.877338 33 H 9.046657 10.005013 10.067412 9.182711 8.135262 34 H 5.091839 5.978497 5.818498 4.709457 3.527086 35 H 6.793352 8.061457 8.385745 7.534727 6.162470 36 H 2.942626 4.261954 5.272361 5.281450 4.281264 37 H 1.084397 2.133402 3.385688 3.873386 3.401966 38 H 2.146856 1.083862 2.157563 3.408465 3.872989 39 H 3.873198 3.408575 2.157010 1.083981 2.147640 40 H 3.395676 3.872704 3.390758 2.142450 1.083569 41 H 8.239215 9.026601 8.651309 7.392847 6.419477 42 H 11.896391 12.887353 12.720087 11.530034 10.419660 43 H 11.021399 12.176227 12.282905 11.252925 9.998260 44 H 6.996789 8.149176 8.469626 7.717767 6.493577 45 H 5.341521 6.429057 6.724746 6.024447 4.851645 46 H 6.461713 7.448853 7.319215 6.159523 4.928048 47 H 6.817091 7.974638 8.117485 7.144961 5.828608 48 H 7.844176 8.946315 8.938161 7.824760 6.542677 26 27 28 29 30 26 C 0.000000 27 C 1.393745 0.000000 28 C 2.405789 1.385306 0.000000 29 C 2.825199 2.428896 1.384949 0.000000 30 C 2.443019 2.785970 2.380739 1.390390 0.000000 31 C 1.394884 2.378964 2.720505 2.394059 1.384312 32 H 5.560077 5.493016 6.270632 7.038188 7.091682 33 H 3.049529 3.542817 3.917595 3.899417 3.446006 34 H 3.196784 3.609115 4.993456 5.876969 5.634957 35 H 2.758489 4.040223 4.998774 5.055812 4.099565 36 H 7.296751 8.316142 9.604981 10.031197 9.209392 37 H 8.304519 9.118331 10.487149 11.128930 10.480028 38 H 10.013847 10.597453 11.981633 12.807354 12.337609 39 H 8.132196 8.174960 9.462294 10.593277 10.567546 40 H 5.898483 6.137898 7.480958 8.486530 8.320567 41 H 2.146029 1.081635 2.145996 3.402898 3.867498 42 H 3.908177 3.404863 2.147683 1.083160 2.162223 43 H 3.410126 3.868864 3.377276 2.162206 1.083387 44 H 2.752547 3.992699 4.928236 4.987517 4.058917 45 H 3.461350 4.469102 5.690016 6.121599 5.430961 46 H 3.332426 3.678554 4.770818 5.476227 5.248340 47 H 4.010248 4.743166 5.666931 5.990108 5.425612 48 H 2.668818 3.206063 3.956886 4.271088 3.875689 31 32 33 34 35 31 C 0.000000 32 H 6.400317 0.000000 33 H 2.984016 4.162682 0.000000 34 H 4.434808 5.024662 4.939297 0.000000 35 H 2.823899 7.125643 4.718248 3.491058 0.000000 36 H 7.845894 8.834664 8.537854 5.235677 5.212331 37 H 9.101365 8.413894 9.218264 5.622275 6.806213 38 H 10.990909 9.136285 10.836731 6.999201 8.928226 39 H 9.422745 7.413672 9.462915 4.996104 8.072244 40 H 7.124907 6.524569 7.563080 2.752601 5.623890 41 H 3.367020 5.154699 4.125611 3.169493 4.522718 42 H 3.386790 7.796662 4.661409 6.930378 6.063106 43 H 2.135605 7.884324 3.962113 6.556539 4.572251 44 H 2.821596 5.160955 2.696417 3.633648 2.562798 45 H 4.113842 4.605222 3.796814 2.539818 3.070238 46 H 4.258954 7.389590 6.179895 2.648014 3.061400 47 H 4.432727 8.586329 6.758264 3.889245 2.512518 48 H 3.076785 7.833410 5.640710 3.743024 2.474035 36 37 38 39 40 36 H 0.000000 37 H 2.336632 0.000000 38 H 4.726896 2.457399 0.000000 39 H 6.291809 4.957325 4.303446 0.000000 40 H 4.747441 4.298083 4.956549 2.472126 0.000000 41 H 8.219313 8.790027 10.065018 7.333060 5.455634 42 H 11.095133 12.212000 13.878714 11.571720 9.507963 43 H 9.719391 11.123916 13.085602 11.529387 9.238791 44 H 5.985737 7.000068 8.945344 8.242518 6.076077 45 H 4.836093 5.447073 7.241034 6.599083 4.561412 46 H 5.816804 6.899216 8.475807 6.380758 4.040669 47 H 5.393168 7.007547 8.908486 7.555943 5.157751 48 H 6.714372 8.125885 9.936825 8.085794 5.700237 41 42 43 44 45 41 H 0.000000 42 H 4.287883 0.000000 43 H 4.950477 2.518495 0.000000 44 H 4.475479 5.984458 4.538757 0.000000 45 H 4.538433 7.176758 6.087528 1.771963 0.000000 46 H 3.518229 6.436116 6.082744 4.762093 4.411243 47 H 4.912083 6.909582 6.006005 4.907014 4.852958 48 H 3.564115 5.172336 4.573838 4.424173 4.756212 46 47 48 46 H 0.000000 47 H 1.775964 0.000000 48 H 1.774629 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319197 0.0729737 0.0655468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4835650505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4411086320 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000326 0.000007 -0.000037 Rot= 1.000000 -0.000001 0.000003 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 3521 705. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1331 711. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.97D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000196 0.000004570 0.000000935 2 9 0.000001746 0.000000740 0.000003563 3 9 -0.000002250 0.000000007 0.000000886 4 8 -0.000000319 -0.000000437 0.000002682 5 7 -0.000008716 -0.000003503 -0.000000142 6 7 0.000010726 0.000001630 0.000002852 7 7 -0.000004194 -0.000003764 0.000005772 8 7 -0.000007662 0.000006501 -0.000001189 9 7 -0.000003340 0.000002571 -0.000006625 10 6 0.000006696 -0.000003692 -0.000003635 11 6 0.000010214 0.000000465 -0.000002558 12 6 0.000000133 -0.000002134 -0.000000777 13 6 -0.000000463 -0.000003924 0.000004004 14 6 0.000004031 0.000005906 0.000003425 15 6 -0.000002578 -0.000000591 -0.000000390 16 6 0.000006393 -0.000004292 0.000003277 17 6 0.000002616 -0.000001015 0.000002201 18 6 -0.000001182 -0.000001480 -0.000000101 19 6 0.000004573 -0.000012198 0.000004177 20 6 -0.000001936 0.000000264 -0.000003200 21 6 0.000000711 -0.000000597 -0.000000072 22 6 0.000000648 -0.000001816 -0.000000567 23 6 0.000000535 0.000000121 -0.000002682 24 6 -0.000000035 0.000001495 0.000001183 25 6 -0.000001206 -0.000001983 -0.000001654 26 6 -0.000005272 0.000003221 -0.000000442 27 6 0.000001378 -0.000001433 -0.000000192 28 6 0.000001149 -0.000000454 -0.000004716 29 6 0.000000011 0.000001104 -0.000001005 30 6 -0.000001909 0.000001014 0.000004462 31 6 -0.000000449 -0.000000066 -0.000001201 32 1 0.000002090 -0.000002010 0.000000438 33 1 -0.000001679 0.000001268 -0.000002417 34 1 -0.000000843 0.000003055 -0.000003773 35 1 -0.000000716 0.000003260 -0.000001428 36 1 0.000000002 0.000001317 0.000001412 37 1 -0.000001156 0.000000781 0.000000682 38 1 0.000001289 -0.000000503 -0.000000125 39 1 -0.000000803 -0.000003070 -0.000001404 40 1 -0.000001397 -0.000000911 -0.000000721 41 1 -0.000002198 -0.000000740 -0.000000807 42 1 -0.000000284 0.000000239 -0.000000658 43 1 -0.000000132 0.000002362 0.000002217 44 1 -0.000002462 0.000001679 -0.000000205 45 1 0.000003131 0.000002017 -0.000001391 46 1 -0.000001878 0.000001314 -0.000000353 47 1 -0.000001766 0.000002167 0.000000511 48 1 -0.000001445 0.000001545 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012198 RMS 0.000003039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009991 RMS 0.000001845 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 DE= -1.09D-08 DEPred=-1.37D-08 R= 8.00D-01 Trust test= 8.00D-01 RLast= 9.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00154 0.00238 0.00376 0.00428 Eigenvalues --- 0.00616 0.00667 0.00888 0.01007 0.01203 Eigenvalues --- 0.01341 0.01627 0.01681 0.01756 0.01803 Eigenvalues --- 0.01950 0.01954 0.02043 0.02132 0.02149 Eigenvalues --- 0.02161 0.02188 0.02199 0.02221 0.02256 Eigenvalues --- 0.02320 0.02369 0.02491 0.02570 0.02704 Eigenvalues --- 0.03102 0.03282 0.03435 0.03869 0.04203 Eigenvalues --- 0.04578 0.04689 0.05166 0.05313 0.05372 Eigenvalues --- 0.05456 0.05638 0.05769 0.05907 0.06601 Eigenvalues --- 0.07078 0.07635 0.08264 0.08465 0.10610 Eigenvalues --- 0.11428 0.12214 0.12755 0.13226 0.13891 Eigenvalues --- 0.14649 0.14769 0.15029 0.15213 0.15332 Eigenvalues --- 0.15536 0.15788 0.15967 0.15981 0.16200 Eigenvalues --- 0.17215 0.17266 0.18208 0.18553 0.18933 Eigenvalues --- 0.19491 0.20403 0.21102 0.21354 0.21953 Eigenvalues --- 0.22301 0.22620 0.22678 0.23145 0.23275 Eigenvalues --- 0.24169 0.24443 0.25494 0.25663 0.26137 Eigenvalues --- 0.27047 0.28312 0.28887 0.29233 0.30057 Eigenvalues --- 0.30280 0.31604 0.32165 0.33544 0.33768 Eigenvalues --- 0.33969 0.34287 0.34463 0.34594 0.35085 Eigenvalues --- 0.35227 0.35274 0.35430 0.35545 0.35610 Eigenvalues --- 0.35656 0.35807 0.36020 0.36101 0.36822 Eigenvalues --- 0.36918 0.37103 0.38024 0.38484 0.39383 Eigenvalues --- 0.41250 0.41379 0.42410 0.42954 0.43575 Eigenvalues --- 0.44487 0.44855 0.45642 0.45720 0.46607 Eigenvalues --- 0.47670 0.48326 0.48695 0.48810 0.49534 Eigenvalues --- 0.49991 0.50760 0.51485 0.52883 0.58081 Eigenvalues --- 0.59777 0.64559 1.26624 Eigenvalue 1 is 6.50D-09 Eigenvector: D7 D5 D6 A84 D64 1 -0.31649 -0.28886 -0.27757 0.18169 0.17425 D55 D66 D63 D68 D54 1 0.16366 0.16217 0.16023 0.15575 0.15479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 194 193 192 191 190 RFO step: Lambda=-1.66424308D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.05239 0.00717 0.03172 0.12533 0.78338 Iteration 1 RMS(Cart)= 0.00023673 RMS(Int)= 0.00000001 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 3.27541 0.00000 0.00002 -0.00003 -0.00001 3.27540 R2 3.24658 0.00000 0.00001 0.00001 0.00002 3.24659 R3 2.55988 0.00000 0.00001 -0.00002 -0.00001 2.55987 R4 2.54143 0.00000 -0.00001 -0.00001 -0.00002 2.54142 R5 2.65403 0.00000 -0.00001 0.00000 -0.00001 2.65402 R6 1.84109 0.00000 -0.00001 -0.00003 -0.00005 1.84104 R7 2.55556 0.00001 0.00003 0.00000 0.00003 2.55559 R8 2.54014 0.00000 0.00001 0.00003 0.00004 2.54018 R9 2.73565 0.00000 0.00000 0.00003 0.00002 2.73567 R10 2.49454 0.00000 -0.00001 -0.00001 -0.00002 2.49452 R11 2.56897 0.00000 0.00000 -0.00002 -0.00002 2.56895 R12 2.49728 0.00000 -0.00002 0.00001 -0.00001 2.49727 R13 2.46222 -0.00001 -0.00002 -0.00001 -0.00003 2.46219 R14 2.60715 0.00000 0.00000 0.00005 0.00005 2.60720 R15 2.19181 -0.00001 -0.00001 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04179 0.00000 0.00001 0.00004 0.00005 2.04185 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06050 0.00000 0.00001 0.00000 0.00001 2.06050 R20 2.06040 0.00000 -0.00001 0.00001 0.00000 2.06040 R21 2.95525 0.00000 -0.00003 -0.00001 -0.00004 2.95521 R22 2.88413 0.00000 0.00001 -0.00001 0.00000 2.88412 R23 2.90169 0.00000 0.00002 -0.00001 0.00001 2.90170 R24 2.84683 0.00000 0.00000 -0.00002 -0.00003 2.84680 R25 2.06379 0.00000 0.00001 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00001 0.00000 2.06364 R27 2.06424 0.00000 0.00000 -0.00001 -0.00001 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00001 2.06411 R29 2.58136 0.00000 -0.00001 0.00001 0.00000 2.58136 R30 2.04048 0.00000 0.00000 0.00001 0.00001 2.04049 R31 2.78674 0.00000 -0.00001 0.00002 0.00001 2.78675 R32 2.71259 0.00000 0.00000 0.00001 0.00001 2.71260 R33 2.64607 0.00000 0.00000 0.00002 0.00002 2.64609 R34 2.64535 0.00000 0.00000 0.00002 0.00002 2.64537 R35 2.61840 0.00000 0.00000 0.00002 0.00003 2.61843 R36 2.04921 0.00000 0.00001 0.00000 0.00001 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64399 0.00000 -0.00001 0.00001 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 -0.00001 0.00000 2.04842 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04764 R43 2.63380 0.00000 0.00001 0.00002 0.00003 2.63383 R44 2.63595 0.00000 -0.00001 -0.00001 -0.00002 2.63593 R45 2.61785 0.00000 0.00001 0.00001 0.00001 2.61786 R46 2.04399 0.00000 0.00000 0.00001 0.00000 2.04400 R47 2.61718 0.00000 0.00000 0.00003 0.00003 2.61721 R48 2.62746 0.00000 0.00000 0.00001 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00001 0.00001 2.04689 R50 2.61597 0.00000 0.00000 -0.00001 -0.00001 2.61596 R51 2.04730 0.00000 0.00000 -0.00001 -0.00001 2.04730 A1 1.56332 0.00000 -0.00001 0.00000 0.00000 1.56332 A2 1.86069 0.00000 -0.00002 -0.00003 -0.00004 1.86065 A3 1.91281 0.00000 -0.00001 0.00001 -0.00001 1.91280 A4 2.11293 0.00000 0.00000 -0.00003 -0.00003 2.11291 A5 2.25556 0.00000 0.00001 0.00003 0.00004 2.25560 A6 1.78836 0.00000 0.00000 -0.00001 -0.00001 1.78835 A7 1.78570 0.00001 0.00001 0.00001 0.00002 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00895 0.00000 0.00000 0.00001 0.00001 2.00896 A10 2.12277 0.00000 -0.00001 -0.00001 -0.00002 2.12274 A11 2.15144 0.00000 0.00001 0.00000 0.00001 2.15145 A12 1.92894 0.00000 0.00000 -0.00003 -0.00002 1.92892 A13 2.14437 0.00000 -0.00002 -0.00001 -0.00002 2.14435 A14 2.20984 0.00000 0.00001 0.00004 0.00005 2.20989 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90066 0.00000 0.00001 0.00002 0.00003 1.90069 A17 1.86027 0.00000 -0.00002 -0.00004 -0.00006 1.86021 A18 1.93132 0.00000 0.00000 0.00005 0.00005 1.93137 A19 1.91787 0.00000 0.00001 -0.00005 -0.00004 1.91783 A20 1.89710 0.00000 0.00000 0.00002 0.00002 1.89712 A21 1.91356 0.00000 0.00000 -0.00001 -0.00001 1.91355 A22 1.92943 0.00000 0.00003 0.00000 0.00003 1.92946 A23 1.86961 0.00000 0.00000 0.00002 0.00002 1.86963 A24 1.91502 0.00000 0.00000 -0.00001 -0.00001 1.91501 A25 1.90808 0.00000 0.00000 -0.00002 -0.00001 1.90806 A26 1.92757 0.00000 -0.00003 0.00003 -0.00001 1.92756 A27 1.94411 0.00000 0.00001 -0.00004 -0.00004 1.94408 A28 1.92661 0.00000 0.00002 0.00003 0.00005 1.92666 A29 1.88491 0.00000 -0.00001 -0.00001 -0.00002 1.88488 A30 1.91485 0.00000 -0.00001 0.00001 0.00000 1.91485 A31 1.90225 0.00000 -0.00001 -0.00003 -0.00004 1.90221 A32 1.88993 0.00000 0.00001 0.00004 0.00005 1.88997 A33 1.92284 0.00000 -0.00001 0.00005 0.00003 1.92287 A34 1.92533 0.00000 0.00001 -0.00004 -0.00003 1.92530 A35 1.92876 0.00000 0.00000 -0.00001 -0.00001 1.92876 A36 1.89867 0.00000 0.00001 0.00000 0.00001 1.89868 A37 1.89667 0.00000 -0.00001 0.00001 0.00000 1.89666 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00002 0.00002 1.98479 A40 2.14636 0.00000 -0.00001 -0.00005 -0.00005 2.14631 A41 2.15196 0.00000 0.00001 0.00003 0.00004 2.15199 A42 1.92595 0.00000 0.00000 0.00001 0.00001 1.92596 A43 2.10975 0.00000 0.00000 -0.00002 -0.00002 2.10973 A44 2.24727 0.00000 0.00001 0.00001 0.00001 2.24728 A45 1.99295 0.00000 0.00001 -0.00003 -0.00002 1.99293 A46 2.08176 0.00000 -0.00001 0.00002 0.00001 2.08176 A47 2.20844 0.00000 0.00000 0.00001 0.00001 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00001 0.00001 2.09044 A50 2.07939 0.00000 0.00000 -0.00001 -0.00001 2.07938 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 -0.00002 -0.00002 2.10026 A53 2.07645 0.00000 0.00000 0.00002 0.00002 2.07647 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 -0.00001 -0.00001 2.09922 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09598 A57 2.09183 0.00000 0.00001 0.00004 0.00005 2.09189 A58 2.09288 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0.00000 0.00001 -0.00001 0.00000 0.00174 D104 3.13854 0.00000 0.00002 0.00003 0.00005 3.13859 D105 -0.02219 0.00000 0.00003 -0.00003 -0.00001 -0.02220 D106 3.10868 0.00000 0.00002 -0.00005 -0.00003 3.10865 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00191 0.00000 -0.00001 -0.00002 -0.00003 -0.00193 D109 3.13919 0.00000 -0.00001 -0.00002 -0.00004 3.13915 D110 -0.00043 0.00000 0.00000 0.00001 0.00000 -0.00043 D111 0.00242 0.00000 -0.00003 -0.00006 -0.00009 0.00233 D112 -3.13720 0.00000 -0.00002 -0.00003 -0.00005 -3.13725 D113 -3.14044 0.00000 0.00002 0.00005 0.00007 -3.14037 D114 0.00060 0.00000 0.00003 0.00002 0.00004 0.00064 D115 -0.00083 0.00000 0.00001 0.00002 0.00003 -0.00080 D116 3.14021 0.00000 0.00002 -0.00001 0.00000 3.14021 D117 0.00069 0.00000 -0.00001 -0.00004 -0.00005 0.00064 D118 3.14117 0.00000 -0.00001 -0.00003 -0.00005 3.14113 D119 -3.14034 0.00000 -0.00002 -0.00001 -0.00003 -3.14037 D120 0.00014 0.00000 -0.00002 0.00000 -0.00002 0.00012 D121 3.13176 0.00000 0.00001 0.00002 0.00003 3.13179 D122 0.00070 0.00000 0.00001 0.00004 0.00005 0.00075 D123 -0.00875 0.00000 0.00001 0.00002 0.00003 -0.00872 D124 -3.13981 0.00000 0.00002 0.00003 0.00005 -3.13976 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000782 0.000006 NO RMS Displacement 0.000237 0.000004 NO Predicted change in Energy=-3.822255D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992879 7.927431 6.677036 2 9 0 -2.007150 10.812350 2.835813 3 9 0 2.411751 9.469843 -0.000398 4 8 0 1.073026 8.393358 4.470874 5 7 0 1.117338 11.169497 5.084395 6 7 0 2.151691 10.906364 5.914908 7 7 0 2.699951 12.550444 4.462418 8 7 0 -0.511279 7.358212 6.486209 9 7 0 3.789649 4.281617 11.978693 10 6 0 3.071542 11.759036 5.503399 11 6 0 1.464373 12.145017 4.227182 12 6 0 -0.104827 10.395985 5.145229 13 6 0 -0.064479 9.168922 4.193273 14 6 0 -1.365151 8.319304 4.372077 15 6 0 -1.373663 7.104116 3.433434 16 6 0 -1.499288 7.859170 5.800263 17 6 0 -2.209246 7.235553 8.040425 18 6 0 -0.890871 7.007171 7.765341 19 6 0 2.997701 4.744218 11.268705 20 6 0 0.109760 6.429160 8.681495 21 6 0 -0.108403 6.398653 10.064311 22 6 0 0.832750 5.843767 10.916519 23 6 0 2.017464 5.316313 10.389872 24 6 0 2.251345 5.349124 9.010808 25 6 0 1.300723 5.902778 8.167531 26 6 0 0.062325 9.652412 2.751232 27 6 0 1.187823 9.325583 1.996904 28 6 0 1.313028 9.799947 0.701375 29 6 0 0.352632 10.600600 0.105784 30 6 0 -0.775850 10.932844 0.846964 31 6 0 -0.899436 10.457842 2.141338 32 1 0 4.042512 11.816401 5.974710 33 1 0 0.795063 12.524309 3.468473 34 1 0 0.905063 7.946818 5.320301 35 1 0 -2.219775 8.956861 4.135744 36 1 0 -2.757806 7.021901 8.945611 37 1 0 -1.011627 6.825762 10.485840 38 1 0 0.658067 5.825550 11.986058 39 1 0 3.170084 4.940624 8.605771 40 1 0 1.475615 5.924462 7.098391 41 1 0 1.961169 8.705523 2.429804 42 1 0 0.485076 10.954255 -0.909419 43 1 0 -1.559189 11.556181 0.432779 44 1 0 -0.946173 11.045041 4.900744 45 1 0 -0.210115 10.061175 6.177513 46 1 0 -0.494514 6.482172 3.614594 47 1 0 -2.270301 6.502785 3.599767 48 1 0 -1.364863 7.426556 2.389869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904020 0.000000 3 F 8.727955 5.419696 0.000000 4 O 4.649282 4.244105 4.789914 0.000000 5 N 5.471871 3.866018 5.515383 2.843470 0.000000 6 N 5.993453 5.175482 6.092789 3.092565 1.352360 7 N 7.660620 5.274809 5.430459 4.464115 2.190556 8 N 2.553187 5.243480 7.421534 2.764621 4.375313 9 N 9.348915 12.643006 13.126878 8.980747 10.105221 10 C 7.268826 5.814236 5.997292 4.048205 2.083755 11 C 6.607338 3.970312 5.091809 3.779880 1.344206 12 C 4.096467 3.020859 5.802446 2.419217 1.447656 13 C 4.035580 2.884012 4.879462 1.404450 2.488592 14 C 2.848842 2.997923 5.891287 2.441301 3.846264 15 C 3.717615 3.809128 5.631806 2.953763 5.045600 16 C 1.733265 4.215110 7.179008 2.944390 4.279890 17 C 1.718023 6.318409 9.539418 4.985531 5.939712 18 C 2.539631 6.326587 8.790834 4.078225 5.342783 19 C 8.191662 11.531887 12.233869 7.951799 9.114036 20 C 3.986106 7.606948 9.482625 4.745028 6.035324 21 C 4.704359 8.679697 10.820432 6.054846 7.004495 22 C 6.078676 9.902002 11.611234 6.935740 7.903041 23 C 6.760667 10.171909 11.196651 6.737560 7.950979 24 C 6.292538 9.279663 9.909989 5.591672 7.111921 25 C 4.975521 7.967002 8.981837 4.463195 6.105545 26 C 5.265147 2.373886 3.622789 2.358793 2.976281 27 C 6.429365 3.622443 2.346919 2.646270 3.596885 28 C 7.599716 4.074846 1.344859 4.030535 4.596175 29 C 7.843445 3.614757 2.351565 4.944178 5.069022 30 C 6.923689 2.342251 3.608212 4.795837 4.647148 31 C 5.599825 1.354622 4.065358 3.685029 3.638051 32 H 8.069329 6.889063 6.623264 4.774578 3.125346 33 H 6.765698 3.344168 4.896582 4.259909 2.133209 34 H 4.127355 4.781729 5.735813 0.974236 3.238266 35 H 2.848786 2.275493 6.230719 3.357437 4.114853 36 H 2.453910 7.229150 10.618278 6.048094 6.865004 37 H 4.432383 8.683712 11.343362 6.556138 7.250940 38 H 6.777391 10.756325 12.650352 7.952599 8.740804 39 H 7.114994 9.724881 9.754744 5.780691 7.443971 40 H 4.914963 7.361430 7.989924 3.627860 5.629825 41 H 6.571681 4.511221 2.587102 2.247712 3.718880 42 H 8.877621 4.500899 2.596512 5.987607 6.030911 43 H 7.363019 2.555099 4.506530 5.765260 5.380600 44 H 4.130825 2.333186 6.146389 3.360562 2.075402 45 H 3.542057 3.867888 6.737243 2.709370 2.045828 46 H 4.208224 4.652419 5.517312 2.615918 5.170048 47 H 3.467177 4.384657 6.609556 3.938391 5.954696 48 H 4.613146 3.474910 4.914388 3.347923 5.237499 6 7 8 9 10 6 N 0.000000 7 N 2.261265 0.000000 8 N 4.472938 6.431719 0.000000 9 N 9.129057 11.227437 7.624356 0.000000 10 C 1.320044 1.359430 5.759321 9.917505 0.000000 11 C 2.203427 1.321499 5.649771 11.283879 2.088231 12 C 2.438189 3.602042 3.345370 9.962364 3.474984 13 C 3.300627 4.375980 2.955648 9.967588 4.273143 14 C 4.630484 5.868199 2.474339 10.036708 5.726770 15 C 5.748298 6.878636 3.182406 10.375343 6.761131 16 C 4.756908 6.436730 1.302936 8.885085 6.015776 17 C 6.083621 8.071581 2.305151 7.760312 7.401697 18 C 5.280624 7.384523 1.379673 6.862088 6.587664 19 C 8.206760 10.361050 6.482143 1.159855 9.080301 20 C 5.645249 7.872726 2.463353 5.387489 6.876047 21 C 6.530316 8.781378 3.726376 4.831305 7.723190 22 C 7.237790 9.493228 4.871098 3.508814 8.324930 23 C 7.161842 9.377268 5.079614 2.595301 8.154592 24 C 6.362188 8.529250 4.247602 3.509174 7.352659 25 C 5.552867 7.738034 2.868533 4.831964 6.673017 26 C 3.993331 4.275958 4.420682 11.308600 4.589954 27 C 4.333436 4.331861 5.187616 11.482474 4.665361 28 C 5.395224 4.861505 6.538691 12.797013 5.476298 29 C 6.089009 5.319028 7.208970 13.881953 6.153755 30 C 5.852799 5.269661 6.681997 13.747655 6.096508 31 C 4.873436 4.766758 5.351287 12.526246 5.363323 32 H 2.099273 2.151352 6.393285 9.637673 1.080836 33 H 3.231598 2.148769 6.123873 12.220203 3.147844 34 H 3.265969 5.015073 1.926610 8.129497 4.388640 35 H 5.106437 6.101169 3.316522 10.930825 6.141718 36 H 6.955384 8.969444 3.347931 7.718673 8.262600 37 H 6.895745 9.101066 4.065820 5.635028 8.113826 38 H 8.056329 10.295565 5.827929 3.491502 9.113505 39 H 6.623286 8.677428 4.887710 3.492100 7.491672 40 H 5.164984 7.235399 2.525501 5.645445 6.255656 41 H 4.126251 4.411432 4.937881 10.681553 4.472567 42 H 7.025051 6.025788 8.283693 14.884480 6.961445 43 H 6.651814 5.947001 7.440771 14.657336 6.869936 44 H 3.262594 3.968953 4.036773 10.875168 4.124926 45 H 2.522187 4.196009 2.737152 9.113457 3.755853 46 H 5.645115 6.909945 3.002316 9.651666 6.643014 47 H 6.656229 7.875388 3.486755 10.576530 7.732222 48 H 6.074629 6.860933 4.184887 11.331601 6.938742 11 12 13 14 15 11 C 0.000000 12 C 2.522759 0.000000 13 C 3.345995 1.553555 0.000000 14 C 4.760597 2.549272 1.563832 0.000000 15 C 5.839107 3.921300 2.560223 1.535514 0.000000 16 C 5.443010 2.968000 2.521218 1.506463 2.487522 17 C 7.220744 4.774837 4.810251 3.917115 4.683998 18 C 6.668074 4.355103 4.256261 3.668907 4.359805 19 C 10.329858 8.891857 8.889133 8.909501 9.277360 20 C 7.372036 5.318546 5.261253 4.931439 5.495294 21 C 8.340648 6.338458 6.491949 6.137577 6.787274 22 C 9.211511 7.410097 7.554052 7.334083 7.902739 23 C 9.214980 7.603517 7.587814 7.528207 7.942796 24 C 8.347848 6.779753 6.569819 6.589297 6.879518 25 C 7.383677 5.594532 5.322236 5.229909 5.568413 26 C 3.218268 2.512382 1.526213 2.538110 3.003544 27 C 3.605527 3.567724 2.533148 3.629286 3.682357 28 C 4.237166 4.702490 3.806451 4.779017 4.685080 29 C 4.539506 5.064300 4.351006 5.133843 5.126281 30 C 4.232474 4.383329 3.849059 4.427673 4.659010 31 C 3.575598 3.107827 2.562988 3.125129 3.625174 32 H 3.131875 4.461618 5.200964 6.636334 7.615686 33 H 1.080498 2.855008 3.538753 4.813013 5.838073 34 H 4.374084 2.654986 1.924510 2.488322 3.076200 35 H 4.872951 2.750117 2.166468 1.092114 2.154486 36 H 8.144734 5.732857 5.869278 4.953783 5.683899 37 H 8.578802 6.487751 6.781141 6.303471 7.067176 38 H 10.039221 8.262435 8.510447 8.263470 8.883132 39 H 8.601440 7.243021 6.914552 7.064559 7.216606 40 H 6.851225 5.129051 4.619320 4.608471 4.789768 41 H 3.912479 3.807825 2.725401 3.871174 3.833130 42 H 5.362985 6.108880 5.433866 6.185508 6.094167 43 H 4.887346 5.066400 4.698349 5.102263 5.372080 44 H 2.733928 1.090371 2.190370 2.807966 4.226895 45 H 3.309093 1.090319 2.180490 2.761852 4.198573 46 H 6.023315 4.220502 2.781803 2.169526 1.092033 47 H 6.795308 4.715372 3.510866 2.171519 1.092347 48 H 5.800360 4.242312 2.824731 2.173970 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226568 1.365995 0.000000 19 C 7.734966 6.613686 5.702237 0.000000 20 C 3.596590 2.537525 1.474686 4.227634 0.000000 21 C 4.716967 3.034808 2.503560 3.719624 1.400252 22 C 5.972966 4.411658 3.775487 2.453580 2.420894 23 C 6.316500 5.202736 4.266799 1.435446 2.792188 24 C 5.538517 4.939344 3.764814 2.453785 2.421013 25 C 4.155898 3.756638 2.486870 3.720118 1.399867 26 C 3.866645 6.243141 5.748667 10.259344 6.749787 27 C 4.882260 7.241025 6.555216 10.499088 7.364458 28 C 6.137947 8.534881 7.909260 11.834990 8.745992 29 C 6.585752 8.991401 8.551482 12.880388 9.539535 30 C 5.874181 8.214041 7.955381 12.694545 9.080053 31 C 4.527764 6.848209 6.598228 11.451725 7.747413 32 H 6.811875 8.020961 7.118519 8.895717 7.198304 33 H 5.697790 7.609175 7.193348 11.234992 8.049601 34 H 2.453355 4.195699 3.175931 7.072432 3.772720 35 H 2.120059 4.267264 4.329116 9.790176 5.699110 36 H 3.489714 1.079781 2.208779 6.611389 2.940074 37 H 4.822901 2.753593 2.729213 4.584803 2.161125 38 H 6.859581 5.077166 4.648644 2.675399 3.403692 39 H 6.179953 5.875671 4.633389 2.675726 3.403976 40 H 3.778660 4.023007 2.686509 4.593609 2.150929 41 H 4.904188 7.143685 6.283827 9.741278 6.906025 42 H 7.650953 10.059216 9.629339 13.899085 10.611455 43 H 6.517773 8.773065 8.654861 13.586220 9.854596 44 H 3.356314 5.095601 4.951098 9.788025 6.059326 45 H 2.579363 3.930790 3.508785 8.029966 4.423096 46 H 2.771794 4.805815 4.202549 8.590778 5.103081 47 H 2.697484 4.501124 4.416926 9.468738 5.611957 48 H 3.440351 5.716489 5.412601 10.249909 6.538645 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 2.407646 1.399682 0.000000 24 C 2.789227 2.426688 1.399141 0.000000 25 C 2.414395 2.789160 2.407584 1.386120 0.000000 26 C 8.006074 9.042745 8.998508 7.905212 6.702960 27 C 8.679295 9.581682 9.338333 8.132536 7.057264 28 C 10.062497 10.964999 10.698887 9.472958 8.422088 29 C 10.818557 11.820743 11.681516 10.511068 9.378708 30 C 10.293875 11.396589 11.419944 10.343605 9.121646 31 C 8.937351 10.064490 10.148002 9.122282 7.867929 32 H 7.956565 8.390256 8.114531 7.365584 6.877267 33 H 9.046822 10.005221 10.067533 9.182674 8.135202 34 H 5.092108 5.978771 5.818724 4.709599 3.527232 35 H 6.793395 8.061524 8.385815 7.534780 6.162518 36 H 2.942663 4.261991 5.272392 5.281479 4.281297 37 H 1.084399 2.133431 3.385710 3.873391 3.401973 38 H 2.146866 1.083863 2.157565 3.408464 3.872999 39 H 3.873198 3.408570 2.157011 1.083979 2.147628 40 H 3.395681 3.872710 3.390766 2.142454 1.083567 41 H 8.239567 9.027031 8.651740 7.393187 6.419741 42 H 11.896575 12.887621 12.720401 11.530312 10.419872 43 H 11.021401 12.176282 12.283001 11.253013 9.998322 44 H 6.996657 8.149071 8.469474 7.717526 6.493327 45 H 5.341499 6.429018 6.724566 6.024098 4.851296 46 H 6.461803 7.448979 7.319402 6.159761 4.928266 47 H 6.817255 7.974840 8.117768 7.145318 5.828952 48 H 7.844255 8.946423 8.938306 7.824929 6.542830 26 27 28 29 30 26 C 0.000000 27 C 1.393762 0.000000 28 C 2.405813 1.385314 0.000000 29 C 2.825196 2.428899 1.384967 0.000000 30 C 2.443006 2.785976 2.380769 1.390397 0.000000 31 C 1.394874 2.378975 2.720536 2.394062 1.384307 32 H 5.560175 5.493301 6.270903 7.038300 7.091619 33 H 3.049448 3.542827 3.917559 3.899241 3.445699 34 H 3.196776 3.609143 4.993496 5.876983 5.634941 35 H 2.758378 4.040089 4.998639 5.055664 4.099452 36 H 7.296785 8.316217 9.605033 10.031174 9.209328 37 H 8.304666 9.118591 10.487400 11.129068 10.480059 38 H 10.014080 10.597833 11.982023 12.807627 12.337747 39 H 8.132326 8.175227 9.462618 10.593542 10.567695 40 H 5.898541 6.138046 7.481152 8.486690 8.320656 41 H 2.146048 1.081638 2.146001 3.402907 3.867507 42 H 3.908181 3.404871 2.147694 1.083167 2.162238 43 H 3.410113 3.868867 3.377297 2.162203 1.083383 44 H 2.752615 3.992838 4.928382 4.987591 4.058908 45 H 3.461317 4.469096 5.690017 6.121565 5.430895 46 H 3.332550 3.678610 4.770922 5.476391 5.248563 47 H 4.010150 4.742992 5.666763 5.989973 5.425562 48 H 2.668686 3.205765 3.956653 4.270994 3.875764 31 32 33 34 35 31 C 0.000000 32 H 6.400255 0.000000 33 H 2.983773 4.162725 0.000000 34 H 4.434779 5.024490 4.939108 0.000000 35 H 2.823809 7.125658 4.718176 3.491128 0.000000 36 H 7.845850 8.835033 8.538056 5.235930 5.212328 37 H 9.101390 8.414338 9.218514 5.622567 6.806241 38 H 10.991017 9.136797 10.837038 6.999507 8.928298 39 H 9.422822 7.413495 9.462812 4.996182 8.072290 40 H 7.124940 6.524306 7.562898 2.752645 5.623933 41 H 3.367030 5.155182 4.125744 3.169537 4.522576 42 H 3.386801 7.796786 4.661234 6.930403 6.062960 43 H 2.135602 7.884146 3.961719 6.556517 4.572176 44 H 2.821579 5.160947 2.696578 3.633468 2.562768 45 H 4.113784 4.605082 3.796881 2.539477 3.070353 46 H 4.259155 7.389773 6.179950 2.648290 3.061406 47 H 4.432692 8.586411 6.758139 3.889525 2.512431 48 H 3.076863 7.833360 5.640546 3.743083 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336646 0.000000 38 H 4.726919 2.457429 0.000000 39 H 6.291827 4.957329 4.303448 0.000000 40 H 4.747467 4.298083 4.956557 2.472116 0.000000 41 H 8.219431 8.790377 10.065501 7.333382 5.455801 42 H 11.095103 12.212146 13.879008 11.572029 9.508155 43 H 9.719295 11.123881 13.085665 11.529502 9.238868 44 H 5.985701 6.999992 8.945297 8.242250 6.075774 45 H 4.836350 5.447201 7.241095 6.598653 4.560931 46 H 5.816660 6.899237 8.475907 6.381026 4.040951 47 H 5.393069 7.007608 8.908639 7.556335 5.158169 48 H 6.714298 8.125914 9.936917 8.085977 5.700419 41 42 43 44 45 41 H 0.000000 42 H 4.287897 0.000000 43 H 4.950483 2.518498 0.000000 44 H 4.475659 5.984539 4.538696 0.000000 45 H 4.538456 7.176733 6.087447 1.771980 0.000000 46 H 3.518153 6.436290 6.083014 4.762137 4.411202 47 H 4.911843 6.909446 6.006022 4.906927 4.852966 48 H 3.563683 5.172257 4.574032 4.424164 4.756145 46 47 48 46 H 0.000000 47 H 1.775968 0.000000 48 H 1.774632 1.771164 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319258 0.0729716 0.0655447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4724466889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4299904133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000160 -0.000058 0.000031 Rot= 1.000000 0.000002 -0.000003 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 1822. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 3542 3398. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 1822. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2127 326. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728021 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003423 -0.000000879 0.000008011 2 9 -0.000005245 0.000003557 0.000004345 3 9 -0.000001813 -0.000002323 -0.000002692 4 8 0.000002141 0.000007955 -0.000009804 5 7 -0.000002615 0.000003395 -0.000002093 6 7 -0.000009777 0.000002200 -0.000003847 7 7 -0.000005884 0.000013063 -0.000002081 8 7 0.000006122 -0.000002766 0.000021010 9 7 -0.000004686 0.000001018 0.000002929 10 6 0.000016030 -0.000002958 0.000004519 11 6 -0.000004618 -0.000021015 -0.000003305 12 6 0.000012479 0.000001865 0.000006963 13 6 -0.000001744 0.000012793 0.000001663 14 6 0.000008925 -0.000001055 -0.000015279 15 6 -0.000005091 -0.000001287 -0.000000746 16 6 -0.000004041 0.000005198 -0.000000525 17 6 0.000002082 0.000004478 0.000004942 18 6 -0.000001234 -0.000001921 -0.000016987 19 6 0.000005647 -0.000005700 -0.000010464 20 6 0.000002083 -0.000004613 0.000001901 21 6 0.000005992 -0.000006634 -0.000004430 22 6 -0.000008195 0.000002444 -0.000004623 23 6 -0.000000613 -0.000000645 0.000001230 24 6 -0.000005093 -0.000004872 -0.000004121 25 6 -0.000007269 0.000008327 0.000003440 26 6 0.000013016 -0.000007324 -0.000005632 27 6 -0.000006916 -0.000000434 -0.000000627 28 6 -0.000016977 0.000009040 0.000005042 29 6 0.000009177 -0.000001605 0.000001500 30 6 0.000005844 -0.000002889 -0.000006074 31 6 0.000001811 0.000000701 -0.000001241 32 1 0.000003850 -0.000004382 -0.000004986 33 1 0.000012460 -0.000001628 0.000011557 34 1 -0.000003192 -0.000012383 0.000011148 35 1 -0.000001935 0.000002037 0.000004441 36 1 0.000002841 0.000001483 -0.000000208 37 1 0.000002357 0.000001170 0.000002568 38 1 0.000001910 0.000000152 -0.000000968 39 1 0.000001556 -0.000002699 -0.000000747 40 1 -0.000000320 -0.000001424 -0.000002087 41 1 -0.000002518 0.000002327 0.000000189 42 1 -0.000001618 0.000000227 0.000004191 43 1 -0.000002803 0.000002526 0.000001162 44 1 0.000001556 -0.000001070 -0.000001031 45 1 -0.000002432 0.000003537 -0.000000681 46 1 -0.000002907 0.000004137 0.000001044 47 1 -0.000003146 -0.000001631 -0.000000098 48 1 -0.000001772 0.000000504 0.000001581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021015 RMS 0.000006093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000016976 RMS 0.000003648 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 DE= 9.46D-09 DEPred=-3.82D-09 R=-2.47D+00 Trust test=-2.47D+00 RLast= 1.13D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00182 0.00310 0.00369 0.00417 Eigenvalues --- 0.00561 0.00742 0.00897 0.00954 0.01203 Eigenvalues --- 0.01536 0.01609 0.01670 0.01785 0.01857 Eigenvalues --- 0.01953 0.02006 0.02044 0.02094 0.02162 Eigenvalues --- 0.02183 0.02194 0.02216 0.02255 0.02300 Eigenvalues --- 0.02341 0.02410 0.02528 0.02654 0.02696 Eigenvalues --- 0.03070 0.03259 0.03497 0.03984 0.04422 Eigenvalues --- 0.04601 0.04714 0.05152 0.05225 0.05361 Eigenvalues --- 0.05411 0.05698 0.05756 0.06159 0.06826 Eigenvalues --- 0.07361 0.07739 0.08247 0.08465 0.10573 Eigenvalues --- 0.11412 0.12352 0.12944 0.13152 0.13880 Eigenvalues --- 0.14623 0.14829 0.15004 0.15205 0.15404 Eigenvalues --- 0.15437 0.15744 0.15954 0.16011 0.16242 Eigenvalues --- 0.16738 0.17291 0.18139 0.18536 0.18978 Eigenvalues --- 0.19945 0.20047 0.21151 0.21495 0.22014 Eigenvalues --- 0.22466 0.22616 0.22678 0.23144 0.23396 Eigenvalues --- 0.24186 0.24318 0.25463 0.25875 0.26457 Eigenvalues --- 0.26923 0.27816 0.28911 0.29204 0.30070 Eigenvalues --- 0.30610 0.31591 0.32303 0.33606 0.33800 Eigenvalues --- 0.33992 0.34330 0.34527 0.34622 0.35182 Eigenvalues --- 0.35213 0.35372 0.35437 0.35472 0.35625 Eigenvalues --- 0.35674 0.35833 0.35966 0.36275 0.36612 Eigenvalues --- 0.36958 0.37187 0.37883 0.38810 0.39228 Eigenvalues --- 0.40547 0.41522 0.42478 0.43120 0.43425 Eigenvalues --- 0.44623 0.45031 0.45486 0.45925 0.47156 Eigenvalues --- 0.47759 0.48344 0.48525 0.48855 0.49618 Eigenvalues --- 0.49792 0.50868 0.51624 0.52756 0.58098 Eigenvalues --- 0.59757 0.63737 1.26492 Eigenvalue 1 is 2.30D-07 Eigenvector: D65 D63 D67 D66 D64 1 0.36952 0.36722 0.35690 0.26679 0.26449 D68 D76 D49 D75 D38 1 0.25417 0.14699 0.12961 0.12452 -0.11775 En-DIIS/RFO-DIIS IScMMF= 0 using points: 195 194 193 192 191 RFO step: Lambda=-6.91080868D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.06640 0.20439 0.12759 0.21843 0.38319 Iteration 1 RMS(Cart)= 0.00066676 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27540 0.00001 0.00003 -0.00003 0.00000 3.27540 R2 3.24659 0.00000 -0.00002 0.00001 -0.00001 3.24659 R3 2.55987 0.00001 0.00002 0.00000 0.00002 2.55989 R4 2.54142 0.00000 0.00001 0.00000 0.00002 2.54143 R5 2.65402 0.00000 0.00000 0.00003 0.00003 2.65406 R6 1.84104 0.00002 0.00004 0.00005 0.00009 1.84113 R7 2.55559 0.00000 -0.00002 0.00002 -0.00001 2.55558 R8 2.54018 -0.00001 -0.00003 0.00000 -0.00003 2.54015 R9 2.73567 -0.00001 -0.00003 -0.00001 -0.00004 2.73563 R10 2.49452 0.00001 0.00001 0.00000 0.00001 2.49454 R11 2.56895 0.00000 0.00002 0.00000 0.00002 2.56897 R12 2.49727 0.00000 0.00001 -0.00006 -0.00005 2.49722 R13 2.46219 0.00001 0.00001 0.00003 0.00004 2.46223 R14 2.60720 -0.00002 -0.00005 0.00001 -0.00004 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04185 -0.00002 -0.00004 -0.00004 -0.00008 2.04176 R18 2.93579 0.00000 0.00002 0.00003 0.00004 2.93584 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 -0.00001 0.00002 0.00001 2.06041 R21 2.95521 0.00000 0.00003 -0.00008 -0.00005 2.95516 R22 2.88412 0.00000 0.00001 0.00001 0.00002 2.88415 R23 2.90170 0.00000 0.00000 0.00001 0.00002 2.90172 R24 2.84680 0.00001 0.00003 0.00002 0.00005 2.84686 R25 2.06380 0.00000 0.00000 0.00001 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00002 0.00002 2.06366 R27 2.06424 0.00000 0.00001 0.00000 0.00001 2.06424 R28 2.06411 0.00000 -0.00001 -0.00001 -0.00002 2.06409 R29 2.58136 0.00000 0.00000 -0.00001 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 -0.00001 -0.00001 2.04048 R31 2.78675 -0.00001 -0.00002 -0.00001 -0.00003 2.78672 R32 2.71260 0.00000 -0.00001 -0.00001 -0.00002 2.71258 R33 2.64609 -0.00001 -0.00001 -0.00001 -0.00002 2.64607 R34 2.64537 -0.00001 -0.00002 -0.00004 -0.00006 2.64531 R35 2.61843 -0.00001 -0.00002 -0.00001 -0.00003 2.61840 R36 2.04922 0.00000 0.00000 -0.00001 -0.00001 2.04921 R37 2.64502 0.00000 0.00001 -0.00001 -0.00001 2.64501 R38 2.04821 0.00000 0.00000 0.00000 -0.00001 2.04820 R39 2.64399 0.00000 0.00000 -0.00004 -0.00004 2.64396 R40 2.61939 0.00000 0.00000 0.00004 0.00004 2.61943 R41 2.04842 0.00000 0.00000 -0.00001 0.00000 2.04842 R42 2.04764 0.00000 0.00000 0.00001 0.00001 2.04766 R43 2.63383 -0.00001 -0.00003 -0.00001 -0.00004 2.63378 R44 2.63593 0.00000 0.00001 0.00002 0.00003 2.63596 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04400 0.00000 0.00000 0.00000 -0.00001 2.04399 R47 2.61721 -0.00001 -0.00003 -0.00003 -0.00006 2.61715 R48 2.62747 -0.00001 -0.00001 0.00002 0.00001 2.62748 R49 2.04689 0.00000 -0.00001 -0.00001 -0.00002 2.04687 R50 2.61596 0.00000 0.00000 -0.00002 -0.00002 2.61594 R51 2.04730 0.00000 0.00000 0.00000 0.00001 2.04730 A1 1.56332 0.00000 0.00000 0.00003 0.00003 1.56335 A2 1.86065 0.00000 0.00001 -0.00002 -0.00001 1.86064 A3 1.91280 0.00000 0.00000 0.00002 0.00002 1.91282 A4 2.11291 0.00000 0.00002 -0.00005 -0.00002 2.11288 A5 2.25560 0.00000 -0.00003 0.00003 0.00000 2.25560 A6 1.78835 0.00000 0.00001 -0.00004 -0.00003 1.78832 A7 1.78572 0.00000 -0.00002 0.00001 -0.00001 1.78571 A8 1.95767 0.00000 0.00000 0.00002 0.00002 1.95769 A9 2.00896 -0.00001 -0.00001 0.00002 0.00001 2.00897 A10 2.12274 0.00001 0.00002 -0.00003 -0.00002 2.12273 A11 2.15145 0.00000 -0.00001 0.00001 0.00001 2.15146 A12 1.92892 0.00001 0.00002 0.00000 0.00002 1.92894 A13 2.14435 0.00000 0.00003 0.00002 0.00005 2.14440 A14 2.20989 -0.00001 -0.00005 -0.00002 -0.00007 2.20982 A15 1.95449 0.00000 0.00001 -0.00001 0.00000 1.95450 A16 1.90069 0.00000 0.00000 -0.00003 -0.00003 1.90066 A17 1.86021 0.00000 0.00003 0.00003 0.00006 1.86027 A18 1.93137 0.00000 -0.00005 0.00000 -0.00005 1.93131 A19 1.91783 0.00000 0.00005 0.00000 0.00005 1.91788 A20 1.89712 0.00000 -0.00004 0.00001 -0.00002 1.89710 A21 1.91355 0.00000 0.00001 -0.00003 -0.00002 1.91353 A22 1.92946 0.00000 0.00000 0.00003 0.00003 1.92948 A23 1.86963 0.00000 0.00000 0.00006 0.00006 1.86968 A24 1.91501 0.00000 0.00002 0.00002 0.00004 1.91505 A25 1.90806 0.00000 0.00001 -0.00005 -0.00004 1.90803 A26 1.92756 0.00000 -0.00003 -0.00004 -0.00006 1.92750 A27 1.94408 0.00000 0.00002 0.00000 0.00003 1.94410 A28 1.92666 0.00000 -0.00003 0.00007 0.00005 1.92670 A29 1.88488 0.00000 0.00002 -0.00001 0.00001 1.88490 A30 1.91485 0.00000 -0.00001 -0.00006 -0.00007 1.91479 A31 1.90221 0.00000 0.00002 0.00002 0.00004 1.90225 A32 1.88997 0.00000 -0.00004 -0.00002 -0.00006 1.88992 A33 1.92287 0.00000 -0.00005 -0.00001 -0.00005 1.92282 A34 1.92530 0.00000 0.00004 0.00002 0.00006 1.92536 A35 1.92876 0.00000 0.00000 -0.00001 -0.00001 1.92875 A36 1.89868 0.00000 0.00000 0.00001 0.00001 1.89869 A37 1.89666 0.00000 0.00000 -0.00002 -0.00002 1.89664 A38 1.89083 0.00000 0.00001 0.00001 0.00002 1.89085 A39 1.98479 0.00000 -0.00001 -0.00003 -0.00004 1.98475 A40 2.14631 0.00001 0.00004 0.00003 0.00007 2.14638 A41 2.15199 0.00000 -0.00003 0.00000 -0.00003 2.15197 A42 1.92596 0.00000 -0.00001 -0.00002 -0.00002 1.92594 A43 2.10973 0.00000 0.00002 -0.00001 0.00001 2.10974 A44 2.24728 0.00000 -0.00001 0.00002 0.00001 2.24729 A45 1.99293 0.00001 0.00002 0.00000 0.00002 1.99295 A46 2.08176 -0.00001 -0.00001 0.00003 0.00001 2.08178 A47 2.20844 0.00000 -0.00001 -0.00002 -0.00003 2.20841 A48 2.11337 0.00000 -0.00001 -0.00002 -0.00003 2.11334 A49 2.09044 0.00000 0.00000 0.00003 0.00003 2.09047 A50 2.07938 0.00000 0.00001 -0.00001 0.00000 2.07938 A51 2.10631 0.00000 0.00000 0.00001 0.00001 2.10632 A52 2.10026 0.00000 0.00002 -0.00002 0.00000 2.10026 A53 2.07647 0.00000 -0.00002 0.00000 -0.00001 2.07646 A54 2.08795 0.00000 0.00000 0.00001 0.00001 2.08796 A55 2.09922 0.00000 0.00000 0.00002 0.00003 2.09925 A56 2.09598 0.00000 0.00000 -0.00003 -0.00003 2.09594 A57 2.09189 0.00000 -0.00005 -0.00005 -0.00009 2.09180 A58 2.09283 0.00000 0.00004 0.00007 0.00011 2.09295 A59 2.09846 0.00000 0.00000 -0.00002 -0.00002 2.09843 A60 2.08790 0.00000 -0.00001 0.00002 0.00001 2.08792 A61 2.09571 0.00000 -0.00001 -0.00002 -0.00003 2.09568 A62 2.09957 0.00000 0.00002 0.00000 0.00002 2.09958 A63 2.10633 0.00000 0.00000 -0.00001 -0.00001 2.10632 A64 2.08525 0.00000 0.00001 0.00000 0.00001 2.08526 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09160 A66 2.09922 0.00000 0.00001 0.00005 0.00005 2.09928 A67 2.13976 0.00000 0.00000 -0.00007 -0.00006 2.13970 A68 2.04378 0.00000 -0.00001 0.00002 0.00001 2.04379 A69 2.09304 0.00000 0.00000 -0.00002 -0.00003 2.09302 A70 2.08884 0.00000 -0.00001 0.00000 -0.00001 2.08883 A71 2.10130 0.00000 0.00002 0.00002 0.00004 2.10133 A72 2.06893 0.00000 -0.00001 -0.00001 -0.00002 2.06891 A73 2.07604 0.00000 -0.00001 0.00000 -0.00002 2.07603 A74 2.13821 0.00001 0.00002 0.00002 0.00004 2.13825 A75 2.06203 0.00000 -0.00001 0.00000 -0.00001 2.06202 A76 2.10252 0.00000 0.00001 0.00000 0.00001 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 -0.00001 2.08162 A79 2.11827 0.00000 0.00002 0.00002 0.00004 2.11831 A80 2.08328 0.00000 -0.00002 -0.00001 -0.00003 2.08325 A81 2.08377 0.00000 0.00000 -0.00003 -0.00004 2.08374 A82 2.05169 0.00000 -0.00001 0.00005 0.00004 2.05173 A83 2.14768 0.00000 0.00001 -0.00001 0.00000 2.14767 A84 3.14169 -0.00002 -0.00021 -0.00007 -0.00028 3.14140 A85 3.14198 0.00000 -0.00007 -0.00002 -0.00008 3.14189 D1 0.00024 0.00000 -0.00001 0.00012 0.00011 0.00036 D2 3.12765 0.00000 0.00002 -0.00011 -0.00009 3.12756 D3 0.00811 0.00000 -0.00002 -0.00009 -0.00011 0.00799 D4 -3.11307 0.00000 0.00001 -0.00003 -0.00002 -3.11309 D5 1.26377 0.00000 0.00021 -0.00005 0.00016 1.26393 D6 -0.84968 0.00000 0.00019 -0.00008 0.00011 -0.84957 D7 -2.95073 0.00001 0.00023 -0.00009 0.00014 -2.95060 D8 0.00508 0.00000 0.00000 -0.00003 -0.00002 0.00506 D9 3.08668 0.00000 -0.00010 0.00000 -0.00010 3.08658 D10 -0.00605 0.00000 -0.00004 0.00007 0.00003 -0.00602 D11 -3.14026 0.00000 0.00007 0.00008 0.00016 -3.14010 D12 -3.08128 0.00000 0.00007 0.00005 0.00012 -3.08116 D13 0.06769 0.00000 0.00019 0.00006 0.00025 0.06794 D14 -1.58290 0.00000 0.00010 0.00001 0.00011 -1.58279 D15 2.55858 0.00000 0.00017 0.00004 0.00020 2.55878 D16 0.51485 0.00000 0.00019 0.00002 0.00021 0.51507 D17 1.48569 0.00000 -0.00002 0.00004 0.00002 1.48571 D18 -0.65601 0.00000 0.00004 0.00006 0.00011 -0.65590 D19 -2.69973 0.00000 0.00007 0.00005 0.00012 -2.69962 D20 -0.00266 0.00000 0.00004 -0.00003 0.00001 -0.00265 D21 3.13191 0.00000 0.00009 0.00007 0.00017 3.13207 D22 -0.00079 -0.00001 -0.00006 0.00007 0.00001 -0.00079 D23 -3.13523 0.00000 -0.00012 -0.00003 -0.00015 -3.13538 D24 0.00406 0.00000 0.00006 -0.00008 -0.00002 0.00404 D25 3.13793 0.00000 -0.00006 -0.00009 -0.00016 3.13778 D26 -0.00854 0.00000 0.00004 -0.00012 -0.00008 -0.00863 D27 -3.13589 0.00000 0.00001 0.00011 0.00012 -3.13578 D28 0.01520 0.00000 -0.00005 0.00005 -0.00001 0.01520 D29 -3.13635 0.00000 0.00004 0.00011 0.00015 -3.13620 D30 0.95252 0.00000 -0.00006 -0.00017 -0.00023 0.95229 D31 3.07467 0.00000 -0.00005 -0.00013 -0.00019 3.07449 D32 -1.09220 0.00000 -0.00007 -0.00020 -0.00026 -1.09246 D33 3.07671 0.00000 -0.00010 -0.00021 -0.00030 3.07640 D34 -1.08432 0.00000 -0.00009 -0.00018 -0.00026 -1.08459 D35 1.03199 0.00000 -0.00010 -0.00024 -0.00034 1.03165 D36 -1.11129 0.00000 -0.00014 -0.00020 -0.00034 -1.11163 D37 1.01086 0.00000 -0.00013 -0.00017 -0.00029 1.01057 D38 3.12718 0.00000 -0.00014 -0.00023 -0.00037 3.12681 D39 -1.04220 0.00000 -0.00004 0.00007 0.00003 -1.04217 D40 1.08960 0.00000 -0.00005 0.00004 -0.00001 1.08959 D41 -3.13041 0.00000 -0.00010 0.00005 -0.00005 -3.13047 D42 3.12840 0.00000 -0.00006 0.00007 0.00001 3.12841 D43 -1.02299 0.00000 -0.00007 0.00004 -0.00003 -1.02302 D44 1.04018 0.00000 -0.00012 0.00005 -0.00007 1.04011 D45 1.02385 0.00000 -0.00007 0.00014 0.00007 1.02393 D46 -3.12753 0.00000 -0.00008 0.00011 0.00003 -3.12750 D47 -1.06436 0.00000 -0.00012 0.00012 -0.00001 -1.06437 D48 -0.02881 0.00000 -0.00005 0.00023 0.00017 -0.02864 D49 -3.13845 0.00000 -0.00009 0.00026 0.00017 -3.13827 D50 2.04342 0.00000 -0.00004 0.00020 0.00016 2.04358 D51 -1.06621 0.00000 -0.00008 0.00023 0.00016 -1.06605 D52 -2.13107 0.00000 -0.00003 0.00018 0.00015 -2.13093 D53 1.04248 0.00000 -0.00006 0.00021 0.00014 1.04262 D54 1.00717 0.00000 -0.00019 -0.00012 -0.00030 1.00686 D55 3.10365 0.00000 -0.00019 -0.00010 -0.00029 3.10337 D56 -1.08903 0.00000 -0.00015 -0.00008 -0.00023 -1.08927 D57 -1.13144 0.00000 -0.00016 -0.00017 -0.00033 -1.13177 D58 0.96505 0.00000 -0.00017 -0.00015 -0.00031 0.96474 D59 3.05555 0.00000 -0.00013 -0.00013 -0.00026 3.05529 D60 3.08508 0.00000 -0.00013 -0.00012 -0.00024 3.08483 D61 -1.10162 0.00000 -0.00013 -0.00010 -0.00023 -1.10185 D62 0.98888 0.00000 -0.00009 -0.00008 -0.00017 0.98871 D63 2.36977 0.00000 -0.00013 0.00069 0.00055 2.37032 D64 -0.78736 0.00000 -0.00010 0.00044 0.00033 -0.78703 D65 -1.76450 0.00000 -0.00013 0.00069 0.00057 -1.76393 D66 1.36155 0.00000 -0.00010 0.00044 0.00035 1.36190 D67 0.30972 0.00000 -0.00013 0.00067 0.00055 0.31027 D68 -2.84741 0.00000 -0.00009 0.00042 0.00033 -2.84708 D69 -0.01471 0.00000 0.00005 0.00004 0.00009 -0.01462 D70 3.13769 0.00000 -0.00005 -0.00002 -0.00008 3.13761 D71 3.10441 0.00000 0.00002 -0.00003 -0.00001 3.10440 D72 -0.02637 0.00000 -0.00009 -0.00009 -0.00018 -0.02655 D73 2.83202 0.00000 -0.00014 0.00025 0.00011 2.83213 D74 -0.30744 0.00000 -0.00007 0.00030 0.00023 -0.30721 D75 -0.32088 0.00000 -0.00003 0.00031 0.00028 -0.32059 D76 2.82284 0.00000 0.00004 0.00037 0.00041 2.82325 D77 3.13245 0.00000 0.00011 -0.00002 0.00009 3.13254 D78 -0.02761 0.00000 0.00005 0.00000 0.00005 -0.02756 D79 -0.01126 0.00000 0.00004 -0.00007 -0.00003 -0.01129 D80 3.11187 0.00000 -0.00002 -0.00005 -0.00007 3.11180 D81 -3.13614 0.00000 -0.00005 -0.00003 -0.00008 -3.13621 D82 -0.00103 0.00000 -0.00008 -0.00001 -0.00009 -0.00112 D83 0.00754 0.00000 0.00002 0.00003 0.00004 0.00758 D84 -3.14054 0.00000 -0.00001 0.00004 0.00003 -3.14051 D85 0.00731 0.00000 -0.00004 0.00006 0.00001 0.00733 D86 3.13929 0.00000 -0.00008 0.00002 -0.00005 3.13924 D87 -3.11606 0.00000 0.00002 0.00004 0.00006 -3.11601 D88 0.01591 0.00000 -0.00002 0.00000 -0.00001 0.01590 D89 3.13808 0.00000 -0.00008 0.00007 -0.00001 3.13807 D90 0.00043 0.00000 -0.00001 0.00000 -0.00001 0.00042 D91 0.00608 0.00000 -0.00005 0.00011 0.00006 0.00614 D92 -3.13156 0.00000 0.00002 0.00004 0.00006 -3.13151 D93 3.14145 0.00000 0.00014 -0.00012 0.00002 3.14147 D94 0.00309 0.00000 0.00009 -0.00009 0.00000 0.00309 D95 -0.00409 0.00000 0.00007 -0.00005 0.00002 -0.00407 D96 3.14074 0.00000 0.00002 -0.00002 0.00000 3.14074 D97 0.00005 0.00000 -0.00007 0.00003 -0.00004 0.00001 D98 -3.13504 0.00000 -0.00004 0.00002 -0.00002 -3.13506 D99 3.13839 0.00000 -0.00002 0.00000 -0.00002 3.13838 D100 0.00331 0.00000 0.00001 -0.00001 0.00000 0.00331 D101 -3.10961 0.00000 -0.00001 0.00000 -0.00002 -3.10963 D102 0.02724 0.00000 -0.00006 -0.00002 -0.00007 0.02717 D103 0.00174 0.00000 0.00002 -0.00004 -0.00002 0.00172 D104 3.13859 0.00000 -0.00002 -0.00005 -0.00007 3.13852 D105 -0.02220 0.00000 0.00005 -0.00004 0.00001 -0.02219 D106 3.10865 0.00000 0.00004 0.00004 0.00008 3.10873 D107 -3.13279 0.00000 0.00001 -0.00001 0.00001 -3.13278 D108 -0.00193 0.00000 0.00001 0.00007 0.00007 -0.00186 D109 3.13915 0.00000 0.00001 0.00005 0.00005 3.13920 D110 -0.00043 0.00000 -0.00001 -0.00002 -0.00003 -0.00046 D111 0.00233 0.00000 0.00005 0.00006 0.00011 0.00244 D112 -3.13725 0.00000 0.00004 -0.00001 0.00003 -3.13722 D113 -3.14037 0.00000 -0.00005 -0.00001 -0.00006 -3.14043 D114 0.00064 0.00000 0.00001 -0.00002 -0.00001 0.00063 D115 -0.00080 0.00000 -0.00003 0.00005 0.00002 -0.00078 D116 3.14021 0.00000 0.00002 0.00005 0.00007 3.14028 D117 0.00064 0.00000 0.00006 -0.00003 0.00003 0.00067 D118 3.14113 0.00000 0.00005 0.00002 0.00007 3.14120 D119 -3.14037 0.00000 0.00000 -0.00002 -0.00001 -3.14038 D120 0.00012 0.00000 0.00000 0.00002 0.00002 0.00014 D121 3.13179 0.00000 -0.00005 0.00003 -0.00002 3.13177 D122 0.00075 0.00000 -0.00005 -0.00004 -0.00008 0.00067 D123 -0.00872 0.00000 -0.00005 -0.00001 -0.00005 -0.00878 D124 -3.13976 0.00000 -0.00004 -0.00008 -0.00012 -3.13988 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003250 0.000006 NO RMS Displacement 0.000667 0.000004 NO Predicted change in Energy=-1.394628D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993144 7.926616 6.676708 2 9 0 -2.006956 10.812824 2.836361 3 9 0 2.411043 9.469681 -0.000923 4 8 0 1.072994 8.393150 4.470716 5 7 0 1.117725 11.169078 5.084603 6 7 0 2.151945 10.905530 5.915144 7 7 0 2.700764 12.549577 4.462794 8 7 0 -0.511356 7.358238 6.486107 9 7 0 3.789663 4.283238 11.979504 10 6 0 3.072077 11.757955 5.503726 11 6 0 1.465087 12.144565 4.227511 12 6 0 -0.104621 10.395877 5.145245 13 6 0 -0.064466 9.168843 4.193205 14 6 0 -1.365204 8.319366 4.371953 15 6 0 -1.373882 7.104221 3.433242 16 6 0 -1.499419 7.859068 5.800108 17 6 0 -2.209459 7.234822 8.040104 18 6 0 -0.891000 7.006856 7.765106 19 6 0 2.997857 4.745362 11.269050 20 6 0 0.109699 6.429123 8.681336 21 6 0 -0.108777 6.398226 10.064082 22 6 0 0.832460 5.843711 10.916410 23 6 0 2.017606 5.317033 10.389975 24 6 0 2.251795 5.350248 9.010993 25 6 0 1.301068 5.903552 8.167571 26 6 0 0.062251 9.652457 2.751184 27 6 0 1.187518 9.325483 1.996618 28 6 0 1.312544 9.799987 0.701125 29 6 0 0.352222 10.600864 0.105791 30 6 0 -0.776060 10.933254 0.847220 31 6 0 -0.899464 10.458183 2.141577 32 1 0 4.043098 11.814867 5.974981 33 1 0 0.795943 12.524253 3.468917 34 1 0 0.904957 7.946455 5.320101 35 1 0 -2.219776 8.957042 4.135744 36 1 0 -2.758058 7.020839 8.945182 37 1 0 -1.012320 6.824782 10.485480 38 1 0 0.657567 5.825227 11.985906 39 1 0 3.170873 4.942344 8.606126 40 1 0 1.476226 5.925560 7.098474 41 1 0 1.960831 8.705256 2.429328 42 1 0 0.484522 10.954551 -0.909408 43 1 0 -1.559412 11.556728 0.433256 44 1 0 -0.945749 11.045159 4.900610 45 1 0 -0.210223 10.061083 6.177508 46 1 0 -0.494623 6.482356 3.614187 47 1 0 -2.270431 6.502793 3.599716 48 1 0 -1.365296 7.426725 2.389705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904185 0.000000 3 F 8.727947 5.419680 0.000000 4 O 4.649467 4.244059 4.790078 0.000000 5 N 5.472440 3.865894 5.515723 2.843349 0.000000 6 N 5.993818 5.175322 6.093329 3.092339 1.352357 7 N 7.661186 5.274867 5.430881 4.463808 2.190534 8 N 2.553166 5.243246 7.421602 2.764600 4.374999 9 N 9.348814 12.642522 13.127468 8.980733 10.104143 10 C 7.269247 5.814179 5.997860 4.047882 2.083730 11 C 6.607986 3.970380 5.092102 3.779682 1.344188 12 C 4.097096 3.020541 5.802539 2.419232 1.447635 13 C 4.035848 2.883915 4.879484 1.404467 2.488595 14 C 2.848919 2.997870 5.891122 2.441313 3.846253 15 C 3.717313 3.809302 5.631567 2.953793 5.045607 16 C 1.733265 4.214982 7.178980 2.944459 4.279901 17 C 1.718019 6.318390 9.539485 4.985655 5.939992 18 C 2.539602 6.326396 8.790916 4.078246 5.342674 19 C 8.191585 11.531369 12.234207 7.951653 9.112980 20 C 3.986057 7.606628 9.482763 4.744962 6.034880 21 C 4.704238 8.679384 10.820705 6.054919 7.004323 22 C 6.078554 9.901594 11.611535 6.935739 7.902587 23 C 6.760614 10.171426 11.196877 6.737389 7.950043 24 C 6.292531 9.279158 9.910082 5.591327 7.110656 25 C 4.975512 7.966541 8.981849 4.462830 6.104430 26 C 5.265330 2.373883 3.622752 2.358865 2.976409 27 C 6.429464 3.622432 2.346909 2.646416 3.597132 28 C 7.599741 4.074820 1.344869 4.030681 4.596439 29 C 7.843471 3.614783 2.351534 4.944299 5.069264 30 C 6.923747 2.342283 3.608188 4.795920 4.647305 31 C 5.599977 1.354634 4.065329 3.685084 3.638107 32 H 8.069673 6.888990 6.623816 4.774147 3.125321 33 H 6.766488 3.344452 4.896811 4.259855 2.133186 34 H 4.127466 4.781660 5.736010 0.974283 3.238213 35 H 2.848925 2.275438 6.230514 3.357457 4.114894 36 H 2.453909 7.229177 10.618344 6.048227 6.865395 37 H 4.432206 8.683479 11.343702 6.556349 7.251170 38 H 6.777250 10.755928 12.650724 7.952666 8.740508 39 H 7.115030 9.724332 9.754764 5.780205 7.442362 40 H 4.915016 7.360946 7.989751 3.627218 5.628382 41 H 6.571788 4.511192 2.587114 2.247872 3.719103 42 H 8.877596 4.500926 2.596473 5.987722 6.031180 43 H 7.363016 2.555113 4.506528 5.765316 5.380740 44 H 4.131787 2.332652 6.146154 3.360548 2.075363 45 H 3.542570 3.867380 6.737493 2.709573 2.045858 46 H 4.208033 4.652432 5.516886 2.615760 5.169831 47 H 3.466622 4.385031 6.609329 3.938347 5.954721 48 H 4.612827 3.475183 4.914216 3.348111 5.237659 6 7 8 9 10 6 N 0.000000 7 N 2.261287 0.000000 8 N 4.472410 6.431292 0.000000 9 N 9.127614 11.225819 7.624422 0.000000 10 C 1.320051 1.359441 5.758782 9.915746 0.000000 11 C 2.203426 1.321473 5.649469 11.282620 2.088207 12 C 2.438151 3.601993 3.345234 9.961772 3.474935 13 C 3.300551 4.375905 2.955571 9.967442 4.273039 14 C 4.630337 5.868138 2.474362 10.036823 5.726628 15 C 5.748151 6.878562 3.182524 10.375873 6.760968 16 C 4.756745 6.436678 1.302955 8.885149 6.015624 17 C 6.083699 8.071807 2.305145 7.760167 7.401794 18 C 5.280296 7.384294 1.379651 6.862059 6.587318 19 C 8.205335 10.359496 6.482147 1.159854 9.078597 20 C 5.644537 7.872082 2.463330 5.387474 6.875270 21 C 6.529957 8.781063 3.726338 4.831134 7.722782 22 C 7.237106 9.492543 4.871059 3.508603 8.324140 23 C 7.160548 9.375920 5.079602 2.595288 8.153086 24 C 6.360456 8.527487 4.247597 3.509360 7.350679 25 C 5.551324 7.736548 2.868504 4.832118 6.671324 26 C 3.993452 4.276057 4.420646 11.308581 4.590061 27 C 4.333764 4.332057 5.187652 11.482744 4.665649 28 C 5.395630 4.861847 6.538713 12.797362 5.476730 29 C 6.089369 5.319455 7.208941 13.882128 6.154200 30 C 5.853020 5.270026 6.681905 13.747592 6.096830 31 C 4.873502 4.766929 5.351189 12.526080 5.363449 32 H 2.099270 2.151365 6.392640 9.635557 1.080835 33 H 3.231568 2.148668 6.123738 12.219115 3.147768 34 H 3.265758 5.014841 1.926529 8.129474 4.388354 35 H 5.106351 6.101228 3.316486 10.930800 6.141677 36 H 6.955579 8.969810 3.347918 7.718435 8.262830 37 H 6.895871 9.101265 4.065775 5.634766 8.113961 38 H 8.055854 10.295084 5.827889 3.491103 9.112946 39 H 6.621116 8.675148 4.887723 3.492421 7.489138 40 H 5.163038 7.233527 2.525479 5.645677 6.253542 41 H 4.126578 4.411495 4.937978 10.681982 4.472779 42 H 7.025469 6.026308 8.283652 14.884705 6.961981 43 H 6.652017 5.947438 7.440615 14.657152 6.870287 44 H 3.262588 3.968880 4.036816 10.874670 4.124893 45 H 2.522253 4.196033 2.737022 9.112944 3.755908 46 H 5.644749 6.909545 3.002562 9.652449 6.642563 47 H 6.656028 7.875359 3.486744 10.576957 7.732034 48 H 6.074685 6.861061 4.185023 11.332227 6.938801 11 12 13 14 15 11 C 0.000000 12 C 2.522722 0.000000 13 C 3.345987 1.553578 0.000000 14 C 4.760626 2.549304 1.563804 0.000000 15 C 5.839150 3.921348 2.560229 1.535522 0.000000 16 C 5.443054 2.968115 2.521257 1.506491 2.487490 17 C 7.221061 4.775230 4.810412 3.917185 4.683847 18 C 6.667966 4.355172 4.256269 3.668929 4.359782 19 C 10.328642 8.891269 8.888902 8.909531 9.277726 20 C 7.371560 5.318365 5.261151 4.931443 5.495385 21 C 8.340444 6.338469 6.491955 6.137566 6.787264 22 C 9.210990 7.409904 7.553970 7.334065 7.902824 23 C 9.213926 7.603006 7.587583 7.528213 7.943070 24 C 8.346457 6.779017 6.569460 6.589312 6.879917 25 C 7.382493 5.593871 5.321878 5.229902 5.568737 26 C 3.218399 2.512379 1.526225 2.538041 3.003528 27 C 3.605710 3.567803 2.533178 3.629170 3.682209 28 C 4.237419 4.702515 3.806458 4.778866 4.684923 29 C 4.539831 5.064270 4.351008 5.133705 5.126195 30 C 4.232775 4.383221 3.849042 4.427555 4.659012 31 C 3.575766 3.107681 2.562966 3.125065 3.625263 32 H 3.131852 4.461566 5.200794 6.636111 7.615398 33 H 1.080454 2.855008 3.538880 4.813222 5.838335 34 H 4.373971 2.655087 1.924554 2.488308 3.076150 35 H 4.873083 2.750131 2.166454 1.092117 2.154528 36 H 8.145178 5.733334 5.869467 4.953850 5.683694 37 H 8.579033 6.488047 6.781281 6.303453 7.067028 38 H 10.038865 8.262349 8.510422 8.263450 8.883168 39 H 8.599648 7.242070 6.914086 7.064594 7.217149 40 H 6.849713 5.128149 4.618789 4.608465 4.790228 41 H 3.912553 3.807952 2.725437 3.871074 3.832945 42 H 5.363355 6.108849 5.433857 6.185343 6.094039 43 H 4.887691 5.066245 4.698306 5.102114 5.372072 44 H 2.733840 1.090371 2.190352 2.808090 4.226991 45 H 3.309085 1.090323 2.180550 2.761809 4.198587 46 H 6.023059 4.220414 2.781638 2.169500 1.092042 47 H 6.795425 4.715452 3.510887 2.171571 1.092350 48 H 5.800570 4.242425 2.824844 2.173963 1.092269 16 17 18 19 20 16 C 0.000000 17 C 2.431342 0.000000 18 C 2.226579 1.365990 0.000000 19 C 7.734983 6.613595 5.702208 0.000000 20 C 3.596592 2.537484 1.474670 4.227620 0.000000 21 C 4.716928 3.034674 2.503516 3.719553 1.400240 22 C 5.972928 4.411530 3.775439 2.453501 2.420878 23 C 6.316509 5.202681 4.266782 1.435434 2.792186 24 C 5.538552 4.939336 3.764804 2.453837 2.420996 25 C 4.155917 3.756638 2.486850 3.720170 1.399836 26 C 3.866651 6.243260 5.748678 10.259210 6.749728 27 C 4.882268 7.241135 6.555282 10.499182 7.364512 28 C 6.137910 8.534940 7.909299 11.835140 8.746046 29 C 6.585687 8.991428 8.551468 12.880398 9.539508 30 C 5.874093 8.214050 7.955310 12.694368 9.079930 31 C 4.527715 6.848268 6.598167 11.451471 7.747269 32 H 6.811639 8.020974 7.118065 8.893682 7.197376 33 H 5.697990 7.609616 7.193377 11.233949 8.049276 34 H 2.453379 4.195763 3.175903 7.072285 3.772616 35 H 2.120041 4.267339 4.329104 9.790097 5.699056 36 H 3.489740 1.079775 2.208774 6.611257 2.940030 37 H 4.822834 2.753387 2.729159 4.584701 2.161113 38 H 6.859533 5.077022 4.648598 2.675247 3.403680 39 H 6.180019 5.875697 4.633394 2.675799 3.403962 40 H 3.778713 4.023073 2.686514 4.593683 2.150912 41 H 4.904236 7.143830 6.283951 9.741502 6.906162 42 H 7.650859 10.059209 9.629307 13.899126 10.611426 43 H 6.517622 8.773003 8.654718 13.585942 9.854394 44 H 3.356609 5.096279 4.951386 9.787568 6.059344 45 H 2.579405 3.931153 3.508879 8.029474 4.422967 46 H 2.771860 4.805790 4.202660 8.591361 5.103336 47 H 2.697344 4.500737 4.416716 9.469007 5.611889 48 H 3.440314 5.716332 5.412595 10.250345 6.538764 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407632 1.399677 0.000000 24 C 2.789185 2.426651 1.399121 0.000000 25 C 2.414357 2.789138 2.407595 1.386141 0.000000 26 C 8.006106 9.042714 8.998357 7.904954 6.702701 27 C 8.679469 9.581831 9.338370 8.132443 7.057135 28 C 10.062658 10.965156 10.698963 9.472923 8.422004 29 C 10.818607 11.820771 11.681474 10.510945 9.378558 30 C 10.293799 11.396463 11.419750 10.343357 9.121398 31 C 8.937255 10.064324 10.147748 9.121968 7.867630 32 H 7.956055 8.389316 8.112745 7.363249 6.875305 33 H 9.046707 10.004805 10.066654 9.181527 8.134259 34 H 5.092153 5.978751 5.818546 4.709241 3.526818 35 H 6.793309 8.061415 8.385731 7.534717 6.162449 36 H 2.942495 4.261830 5.272320 5.281462 4.281299 37 H 1.084397 2.133404 3.385687 3.873346 3.401931 38 H 2.146863 1.083859 2.157537 3.408413 3.872972 39 H 3.873155 3.408526 2.156973 1.083977 2.147655 40 H 3.395655 3.872695 3.390778 2.142479 1.083573 41 H 8.239850 9.027305 8.651889 7.393176 6.419678 42 H 11.896621 12.887658 12.720378 11.530213 10.419735 43 H 11.021220 12.176048 12.282716 11.252700 9.998018 44 H 6.996853 8.149045 8.469122 7.716965 6.492868 45 H 5.341561 6.428889 6.724144 6.023466 4.850713 46 H 6.461974 7.449261 7.319875 6.160357 4.928775 47 H 6.817016 7.974731 8.117937 7.145684 5.829236 48 H 7.844279 8.946551 8.938632 7.825379 6.543187 26 27 28 29 30 26 C 0.000000 27 C 1.393739 0.000000 28 C 2.405773 1.385312 0.000000 29 C 2.825185 2.428898 1.384936 0.000000 30 C 2.443008 2.785979 2.380737 1.390403 0.000000 31 C 1.394887 2.378973 2.720497 2.394055 1.384298 32 H 5.560219 5.493518 6.271302 7.038733 7.091929 33 H 3.049698 3.543038 3.917803 3.899607 3.446123 34 H 3.196862 3.609307 4.993660 5.877111 5.635020 35 H 2.758306 4.039958 4.998445 5.055477 4.099283 36 H 7.296928 8.316339 9.605100 10.031214 9.209359 37 H 8.304805 9.118858 10.487633 11.129184 10.480049 38 H 10.014099 10.598043 11.982237 12.807697 12.337648 39 H 8.131976 8.175035 9.462511 10.593364 10.567398 40 H 5.898137 6.137733 7.480913 8.486430 8.320335 41 H 2.146017 1.081634 2.146019 3.402908 3.867507 42 H 3.908158 3.404858 2.147663 1.083156 2.162236 43 H 3.410107 3.868873 3.377281 2.162233 1.083387 44 H 2.752401 3.992653 4.928084 4.987225 4.058483 45 H 3.461345 4.469298 5.690146 6.121557 5.430729 46 H 3.332330 3.678247 4.770582 5.476139 5.248410 47 H 4.010210 4.742880 5.666659 5.989992 5.425713 48 H 2.668790 3.205723 3.956577 4.270983 3.875849 31 32 33 34 35 31 C 0.000000 32 H 6.400351 0.000000 33 H 2.984104 4.162644 0.000000 34 H 4.434831 5.024083 4.939129 0.000000 35 H 2.823712 7.125557 4.718497 3.491124 0.000000 36 H 7.845938 8.835187 8.538615 5.235996 5.212420 37 H 9.101377 8.414440 9.218782 5.622744 6.806147 38 H 10.990880 9.136128 10.836752 6.999555 8.928181 39 H 9.422448 7.410483 9.461318 4.995700 8.072250 40 H 7.124564 6.521887 7.561694 2.751905 5.623886 41 H 3.367023 5.155305 4.125827 3.169735 4.522470 42 H 3.386784 7.797334 4.661618 6.930526 6.062741 43 H 2.135578 7.884509 3.962201 6.556557 4.571965 44 H 2.821160 5.160942 2.696470 3.633600 2.562889 45 H 4.113573 4.605162 3.796845 2.539769 3.070182 46 H 4.259070 7.389177 6.179901 2.648123 3.061413 47 H 4.432926 8.586073 6.758530 3.889340 2.512614 48 H 3.077061 7.833309 5.640961 3.743179 2.473996 36 37 38 39 40 36 H 0.000000 37 H 2.336357 0.000000 38 H 4.726731 2.457419 0.000000 39 H 6.291846 4.957282 4.303382 0.000000 40 H 4.747539 4.298054 4.956537 2.472156 0.000000 41 H 8.219582 8.790757 10.065846 7.333249 5.455500 42 H 11.095105 12.212248 13.879086 11.571884 9.507913 43 H 9.719256 11.123752 13.085444 11.529158 9.238522 44 H 5.986500 7.000485 8.945375 8.241467 6.075102 45 H 4.836793 5.447535 7.241065 6.597839 4.560136 46 H 5.816581 6.899271 8.476146 6.381767 4.041600 47 H 5.392602 7.007159 8.908448 7.556913 5.158677 48 H 6.714075 8.125793 9.936994 8.086586 5.700900 41 42 43 44 45 41 H 0.000000 42 H 4.287887 0.000000 43 H 4.950486 2.518537 0.000000 44 H 4.475554 5.984161 4.538231 0.000000 45 H 4.538788 7.176722 6.087175 1.771968 0.000000 46 H 3.517731 6.436006 6.082874 4.762098 4.411212 47 H 4.911642 6.909422 6.006187 4.907157 4.852927 48 H 3.563613 5.172188 4.574090 4.424220 4.756205 46 47 48 46 H 0.000000 47 H 1.775984 0.000000 48 H 1.774616 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319278 0.0729775 0.0655444 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4893358663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4468800321 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000232 -0.000254 0.000311 Rot= 1.000000 0.000009 0.000002 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3666 3576. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3666 3576. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728020 A.U. after 6 cycles NFock= 6 Conv=0.99D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007874 0.000013165 0.000003774 2 9 -0.000002813 0.000004895 -0.000009734 3 9 -0.000002492 0.000001109 0.000000308 4 8 -0.000013625 -0.000009241 0.000008238 5 7 -0.000013477 -0.000012716 0.000012295 6 7 0.000003277 0.000015732 -0.000018746 7 7 0.000022721 0.000012435 0.000018870 8 7 -0.000001382 0.000009038 -0.000000732 9 7 0.000001454 -0.000004819 -0.000003351 10 6 0.000024214 -0.000011670 0.000002310 11 6 -0.000006046 -0.000018207 0.000000016 12 6 -0.000011965 -0.000001349 0.000003208 13 6 0.000015110 0.000019076 0.000008812 14 6 -0.000014282 -0.000013063 0.000011199 15 6 0.000006359 0.000000497 0.000000545 16 6 0.000017633 -0.000012642 0.000006825 17 6 -0.000002701 -0.000002738 -0.000011138 18 6 -0.000000170 0.000004373 -0.000005566 19 6 0.000006580 -0.000000554 0.000000135 20 6 -0.000003602 0.000005939 0.000002685 21 6 -0.000002460 -0.000003313 0.000007159 22 6 -0.000006234 0.000005088 0.000003823 23 6 -0.000007987 -0.000002734 0.000000621 24 6 -0.000002243 -0.000003715 -0.000021299 25 6 0.000019581 -0.000010599 0.000000929 26 6 0.000001364 0.000002307 0.000009476 27 6 -0.000003256 0.000001401 0.000005087 28 6 0.000010434 -0.000011550 -0.000002114 29 6 -0.000011816 0.000006376 0.000002988 30 6 -0.000003063 0.000002896 -0.000003060 31 6 0.000003166 -0.000011399 0.000006421 32 1 0.000002526 0.000001771 -0.000000845 33 1 -0.000010806 0.000000304 -0.000011990 34 1 0.000001068 0.000013701 -0.000021905 35 1 -0.000000189 0.000000400 -0.000000442 36 1 -0.000000282 0.000002405 0.000002238 37 1 0.000000276 0.000000366 0.000003238 38 1 -0.000002713 -0.000000346 0.000001684 39 1 0.000001809 -0.000002015 -0.000005074 40 1 0.000000472 -0.000003024 0.000003468 41 1 -0.000000365 -0.000002274 -0.000001410 42 1 -0.000000246 0.000003046 -0.000002719 43 1 0.000002233 0.000004144 -0.000000617 44 1 0.000001670 -0.000002717 0.000003588 45 1 0.000004154 0.000001787 -0.000004913 46 1 -0.000008929 0.000003599 0.000000708 47 1 -0.000001864 0.000003074 0.000000599 48 1 -0.000003222 0.000001762 -0.000005593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024214 RMS 0.000008123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000033279 RMS 0.000005970 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 DE= 1.11D-08 DEPred=-1.39D-08 R=-7.93D-01 Trust test=-7.93D-01 RLast= 2.01D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00004 0.00179 0.00337 0.00401 0.00449 Eigenvalues --- 0.00567 0.00778 0.00901 0.01078 0.01297 Eigenvalues --- 0.01519 0.01601 0.01730 0.01799 0.01893 Eigenvalues --- 0.01949 0.02006 0.02021 0.02104 0.02167 Eigenvalues --- 0.02172 0.02204 0.02217 0.02251 0.02265 Eigenvalues --- 0.02327 0.02469 0.02530 0.02563 0.02660 Eigenvalues --- 0.03018 0.03217 0.03487 0.03947 0.04245 Eigenvalues --- 0.04581 0.04776 0.04934 0.05212 0.05366 Eigenvalues --- 0.05474 0.05538 0.05762 0.06191 0.07188 Eigenvalues --- 0.07455 0.07954 0.08215 0.08532 0.10535 Eigenvalues --- 0.11437 0.12284 0.12719 0.13508 0.14019 Eigenvalues --- 0.14706 0.14874 0.15003 0.15206 0.15448 Eigenvalues --- 0.15586 0.15777 0.15995 0.16017 0.16238 Eigenvalues --- 0.17178 0.17654 0.18445 0.18644 0.19044 Eigenvalues --- 0.19963 0.20287 0.21149 0.21546 0.22073 Eigenvalues --- 0.22506 0.22646 0.22792 0.23089 0.23369 Eigenvalues --- 0.24273 0.24329 0.25650 0.26094 0.26447 Eigenvalues --- 0.26772 0.28302 0.29212 0.29831 0.30080 Eigenvalues --- 0.30695 0.31656 0.32029 0.33709 0.33846 Eigenvalues --- 0.34049 0.34277 0.34514 0.34700 0.35145 Eigenvalues --- 0.35210 0.35368 0.35462 0.35528 0.35600 Eigenvalues --- 0.35691 0.35830 0.36019 0.36326 0.36577 Eigenvalues --- 0.36774 0.37279 0.37960 0.38809 0.39212 Eigenvalues --- 0.41432 0.41525 0.42249 0.43193 0.43799 Eigenvalues --- 0.44149 0.44961 0.45618 0.46273 0.47197 Eigenvalues --- 0.47235 0.48053 0.48643 0.49375 0.49621 Eigenvalues --- 0.50400 0.50776 0.51428 0.53163 0.58078 Eigenvalues --- 0.59784 0.65386 1.26312 Eigenvalue 1 is 3.51D-05 Eigenvector: D67 D65 D63 D68 D66 1 0.37896 0.36976 0.34594 0.31521 0.30601 D64 A85 D15 D16 D5 1 0.28219 0.14922 0.13949 0.13751 -0.13700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 196 195 194 193 192 RFO step: Lambda=-1.58345769D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.04507 0.08806 0.28643 0.17442 0.40602 Iteration 1 RMS(Cart)= 0.00120813 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27540 0.00000 0.00002 0.00002 0.00004 3.27543 R2 3.24659 0.00000 0.00001 0.00000 0.00001 3.24659 R3 2.55989 0.00000 -0.00001 0.00003 0.00002 2.55991 R4 2.54143 0.00000 0.00000 -0.00003 -0.00003 2.54140 R5 2.65406 -0.00001 -0.00002 -0.00002 -0.00003 2.65402 R6 1.84113 -0.00003 -0.00004 -0.00001 -0.00005 1.84108 R7 2.55558 0.00000 -0.00001 0.00004 0.00003 2.55561 R8 2.54015 0.00000 -0.00001 0.00005 0.00005 2.54020 R9 2.73563 0.00001 0.00003 0.00000 0.00003 2.73566 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 -0.00002 -0.00002 2.56895 R12 2.49722 0.00003 0.00005 -0.00004 0.00002 2.49724 R13 2.46223 -0.00001 -0.00003 -0.00001 -0.00003 2.46220 R14 2.60716 -0.00001 -0.00001 0.00002 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00001 2.19181 R16 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04248 R17 2.04176 0.00002 0.00004 0.00000 0.00005 2.04181 R18 2.93584 0.00000 -0.00002 0.00000 -0.00003 2.93581 R19 2.06050 0.00000 -0.00001 0.00001 0.00000 2.06050 R20 2.06041 -0.00001 -0.00001 0.00000 -0.00001 2.06040 R21 2.95516 0.00001 0.00007 -0.00001 0.00006 2.95522 R22 2.88415 0.00000 -0.00001 0.00004 0.00003 2.88418 R23 2.90172 0.00000 -0.00001 0.00001 0.00000 2.90171 R24 2.84686 -0.00001 -0.00002 -0.00001 -0.00003 2.84683 R25 2.06380 0.00000 -0.00001 -0.00002 -0.00002 2.06378 R26 2.06366 -0.00001 -0.00001 0.00001 -0.00001 2.06365 R27 2.06424 0.00000 0.00000 -0.00002 -0.00002 2.06422 R28 2.06409 0.00001 0.00001 0.00001 0.00002 2.06411 R29 2.58135 0.00000 0.00001 -0.00001 0.00000 2.58135 R30 2.04048 0.00000 0.00001 -0.00001 0.00000 2.04048 R31 2.78672 0.00001 0.00001 -0.00002 -0.00001 2.78672 R32 2.71258 0.00001 0.00001 0.00002 0.00004 2.71261 R33 2.64607 0.00001 0.00001 0.00000 0.00001 2.64608 R34 2.64531 0.00002 0.00004 0.00000 0.00004 2.64534 R35 2.61840 0.00000 0.00002 -0.00002 0.00000 2.61840 R36 2.04921 0.00000 0.00001 -0.00001 0.00000 2.04921 R37 2.64501 0.00001 0.00001 0.00005 0.00006 2.64506 R38 2.04820 0.00000 0.00000 0.00000 0.00001 2.04821 R39 2.64396 0.00001 0.00003 0.00002 0.00005 2.64400 R40 2.61943 -0.00002 -0.00003 0.00001 -0.00003 2.61940 R41 2.04842 0.00000 0.00001 0.00001 0.00001 2.04843 R42 2.04766 0.00000 -0.00001 0.00000 -0.00001 2.04765 R43 2.63378 0.00000 0.00002 0.00001 0.00003 2.63381 R44 2.63596 0.00000 -0.00002 0.00004 0.00002 2.63597 R45 2.61786 0.00000 0.00000 0.00001 0.00001 2.61787 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61715 0.00001 0.00003 -0.00001 0.00002 2.61717 R48 2.62748 0.00000 -0.00001 -0.00001 -0.00002 2.62746 R49 2.04687 0.00000 0.00001 -0.00001 0.00000 2.04687 R50 2.61594 0.00001 0.00001 0.00001 0.00002 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56335 -0.00001 -0.00003 0.00001 -0.00002 1.56333 A2 1.86064 -0.00001 0.00002 0.00003 0.00005 1.86069 A3 1.91282 -0.00001 -0.00002 -0.00002 -0.00003 1.91279 A4 2.11288 0.00002 0.00004 0.00000 0.00004 2.11292 A5 2.25560 0.00000 -0.00002 0.00002 0.00000 2.25560 A6 1.78832 0.00002 0.00004 -0.00001 0.00003 1.78835 A7 1.78571 0.00000 0.00000 0.00002 0.00002 1.78573 A8 1.95769 0.00000 -0.00001 -0.00001 -0.00003 1.95766 A9 2.00897 -0.00001 -0.00002 0.00001 -0.00001 2.00896 A10 2.12273 0.00001 0.00003 -0.00003 0.00000 2.12273 A11 2.15146 0.00000 -0.00001 0.00002 0.00001 2.15147 A12 1.92894 0.00000 0.00000 -0.00001 -0.00001 1.92893 A13 2.14440 -0.00001 -0.00002 -0.00001 -0.00003 2.14437 A14 2.20982 0.00000 0.00002 0.00002 0.00003 2.20985 A15 1.95450 0.00000 0.00000 0.00002 0.00002 1.95452 A16 1.90066 0.00000 0.00003 0.00003 0.00006 1.90072 A17 1.86027 0.00000 -0.00004 0.00000 -0.00003 1.86023 A18 1.93131 0.00000 0.00001 0.00000 0.00001 1.93132 A19 1.91788 0.00000 0.00000 -0.00004 -0.00004 1.91784 A20 1.89710 0.00000 0.00000 -0.00001 -0.00001 1.89709 A21 1.91353 0.00000 0.00001 -0.00001 0.00000 1.91353 A22 1.92948 0.00000 -0.00003 0.00003 -0.00001 1.92948 A23 1.86968 -0.00001 -0.00006 0.00004 -0.00002 1.86966 A24 1.91505 -0.00001 -0.00002 0.00001 -0.00001 1.91503 A25 1.90803 0.00001 0.00005 -0.00004 0.00001 1.90804 A26 1.92750 0.00000 0.00005 -0.00003 0.00003 1.92752 A27 1.94410 0.00000 0.00000 -0.00002 -0.00002 1.94408 A28 1.92670 -0.00001 -0.00007 -0.00001 -0.00007 1.92663 A29 1.88490 0.00000 0.00001 0.00006 0.00007 1.88497 A30 1.91479 0.00001 0.00005 -0.00002 0.00004 1.91482 A31 1.90225 0.00000 -0.00002 0.00000 -0.00001 1.90224 A32 1.88992 0.00000 0.00002 -0.00002 0.00000 1.88991 A33 1.92282 0.00000 0.00001 -0.00002 -0.00001 1.92281 A34 1.92536 0.00000 -0.00002 0.00000 -0.00002 1.92534 A35 1.92875 0.00000 0.00002 -0.00001 0.00001 1.92876 A36 1.89869 0.00000 -0.00001 0.00002 0.00001 1.89870 A37 1.89664 0.00000 0.00001 -0.00001 0.00001 1.89665 A38 1.89085 0.00000 -0.00001 0.00002 0.00000 1.89085 A39 1.98475 0.00001 0.00003 -0.00001 0.00002 1.98477 A40 2.14638 -0.00001 -0.00001 0.00001 0.00000 2.14638 A41 2.15197 0.00000 -0.00001 -0.00001 -0.00002 2.15195 A42 1.92594 0.00000 0.00001 -0.00002 -0.00001 1.92593 A43 2.10974 0.00000 0.00001 0.00001 0.00002 2.10976 A44 2.24729 0.00000 -0.00002 0.00001 -0.00001 2.24728 A45 1.99295 0.00000 0.00000 0.00002 0.00003 1.99298 A46 2.08178 0.00000 -0.00003 0.00000 -0.00002 2.08175 A47 2.20841 0.00001 0.00002 -0.00003 0.00000 2.20841 A48 2.11334 0.00000 0.00002 -0.00001 0.00001 2.11335 A49 2.09047 -0.00001 -0.00004 -0.00001 -0.00004 2.09042 A50 2.07938 0.00000 0.00002 0.00001 0.00003 2.07941 A51 2.10632 0.00000 -0.00002 0.00000 -0.00001 2.10631 A52 2.10026 0.00000 0.00001 0.00001 0.00002 2.10028 A53 2.07646 0.00000 0.00001 -0.00001 0.00000 2.07646 A54 2.08796 0.00000 -0.00001 -0.00001 -0.00002 2.08794 A55 2.09925 0.00000 -0.00002 0.00001 -0.00001 2.09924 A56 2.09594 0.00000 0.00003 0.00000 0.00003 2.09597 A57 2.09180 0.00001 0.00005 -0.00004 0.00001 2.09180 A58 2.09295 -0.00001 -0.00008 0.00004 -0.00004 2.09291 A59 2.09843 0.00001 0.00003 0.00000 0.00003 2.09846 A60 2.08792 0.00000 -0.00002 -0.00001 -0.00003 2.08789 A61 2.09568 0.00000 0.00002 -0.00001 0.00002 2.09569 A62 2.09958 0.00000 0.00000 0.00002 0.00001 2.09960 A63 2.10632 0.00000 0.00000 0.00000 0.00000 2.10632 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09160 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09928 -0.00002 -0.00005 0.00002 -0.00004 2.09924 A67 2.13970 0.00003 0.00007 -0.00001 0.00007 2.13977 A68 2.04379 0.00000 -0.00002 -0.00001 -0.00003 2.04376 A69 2.09302 0.00001 0.00002 0.00000 0.00002 2.09304 A70 2.08883 0.00000 0.00000 -0.00001 0.00000 2.08882 A71 2.10133 0.00000 -0.00002 0.00001 -0.00002 2.10132 A72 2.06891 0.00000 0.00001 -0.00001 0.00000 2.06891 A73 2.07603 0.00000 0.00001 0.00000 0.00001 2.07604 A74 2.13825 0.00000 -0.00002 0.00000 -0.00001 2.13824 A75 2.06202 0.00000 0.00000 0.00001 0.00001 2.06203 A76 2.10253 0.00000 0.00000 -0.00001 -0.00001 2.10252 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08162 0.00000 0.00001 -0.00001 0.00000 2.08162 A79 2.11831 0.00000 -0.00002 0.00003 0.00000 2.11832 A80 2.08325 0.00000 0.00002 -0.00002 0.00000 2.08325 A81 2.08374 0.00001 0.00004 0.00000 0.00003 2.08377 A82 2.05173 -0.00001 -0.00005 0.00000 -0.00005 2.05168 A83 2.14767 0.00000 0.00001 0.00000 0.00001 2.14768 A84 3.14140 0.00001 0.00007 0.00003 0.00009 3.14150 A85 3.14189 0.00000 0.00002 -0.00030 -0.00029 3.14161 D1 0.00036 0.00000 -0.00010 -0.00005 -0.00015 0.00021 D2 3.12756 0.00000 0.00011 0.00002 0.00013 3.12769 D3 0.00799 0.00000 0.00007 0.00002 0.00009 0.00808 D4 -3.11309 0.00000 0.00002 0.00003 0.00006 -3.11303 D5 1.26393 -0.00001 0.00010 0.00028 0.00039 1.26432 D6 -0.84957 0.00000 0.00015 0.00026 0.00041 -0.84916 D7 -2.95060 0.00000 0.00014 0.00025 0.00039 -2.95020 D8 0.00506 0.00000 0.00002 0.00004 0.00006 0.00512 D9 3.08658 0.00000 0.00003 0.00014 0.00018 3.08675 D10 -0.00602 -0.00001 -0.00006 -0.00009 -0.00015 -0.00617 D11 -3.14010 0.00000 -0.00008 -0.00005 -0.00013 -3.14024 D12 -3.08116 -0.00001 -0.00007 -0.00021 -0.00028 -3.08144 D13 0.06794 0.00000 -0.00010 -0.00016 -0.00026 0.06768 D14 -1.58279 0.00000 -0.00003 -0.00027 -0.00030 -1.58309 D15 2.55878 0.00000 -0.00006 -0.00030 -0.00036 2.55842 D16 0.51507 0.00000 -0.00006 -0.00030 -0.00036 0.51471 D17 1.48571 0.00000 -0.00002 -0.00014 -0.00016 1.48555 D18 -0.65590 0.00000 -0.00005 -0.00017 -0.00022 -0.65612 D19 -2.69962 0.00000 -0.00004 -0.00018 -0.00022 -2.69984 D20 -0.00265 0.00000 0.00002 0.00003 0.00004 -0.00261 D21 3.13207 0.00000 -0.00009 -0.00004 -0.00012 3.13195 D22 -0.00079 -0.00001 -0.00005 -0.00008 -0.00013 -0.00091 D23 -3.13538 0.00000 0.00005 -0.00001 0.00004 -3.13534 D24 0.00404 0.00001 0.00006 0.00010 0.00016 0.00420 D25 3.13778 0.00000 0.00009 0.00005 0.00014 3.13792 D26 -0.00863 0.00000 0.00011 0.00006 0.00017 -0.00845 D27 -3.13578 0.00000 -0.00011 0.00000 -0.00011 -3.13589 D28 0.01520 0.00000 -0.00005 -0.00005 -0.00010 0.01509 D29 -3.13620 0.00000 -0.00010 -0.00010 -0.00021 -3.13641 D30 0.95229 0.00000 0.00021 -0.00001 0.00020 0.95249 D31 3.07449 0.00000 0.00016 0.00002 0.00018 3.07467 D32 -1.09246 0.00000 0.00025 -0.00003 0.00022 -1.09224 D33 3.07640 0.00000 0.00025 0.00004 0.00029 3.07670 D34 -1.08459 0.00000 0.00021 0.00007 0.00028 -1.08431 D35 1.03165 0.00001 0.00029 0.00002 0.00031 1.03196 D36 -1.11163 0.00000 0.00026 0.00000 0.00026 -1.11137 D37 1.01057 0.00000 0.00021 0.00003 0.00024 1.01081 D38 3.12681 0.00001 0.00030 -0.00002 0.00027 3.12708 D39 -1.04217 0.00000 -0.00006 0.00018 0.00012 -1.04205 D40 1.08959 0.00000 -0.00004 0.00015 0.00010 1.08969 D41 -3.13047 0.00000 -0.00005 0.00015 0.00010 -3.13036 D42 3.12841 0.00000 -0.00004 0.00018 0.00013 3.12854 D43 -1.02302 0.00000 -0.00002 0.00014 0.00012 -1.02290 D44 1.04011 0.00000 -0.00003 0.00014 0.00012 1.04023 D45 1.02393 -0.00001 -0.00013 0.00024 0.00011 1.02403 D46 -3.12750 -0.00001 -0.00011 0.00020 0.00009 -3.12741 D47 -1.06437 -0.00001 -0.00011 0.00020 0.00009 -1.06428 D48 -0.02864 0.00000 -0.00020 -0.00010 -0.00030 -0.02894 D49 -3.13827 -0.00001 -0.00025 -0.00010 -0.00035 -3.13862 D50 2.04358 0.00000 -0.00019 -0.00012 -0.00031 2.04327 D51 -1.06605 0.00000 -0.00024 -0.00011 -0.00036 -1.06641 D52 -2.13093 0.00000 -0.00015 -0.00015 -0.00030 -2.13123 D53 1.04262 0.00000 -0.00020 -0.00014 -0.00035 1.04228 D54 1.00686 0.00000 0.00009 0.00004 0.00012 1.00698 D55 3.10337 0.00000 0.00007 0.00005 0.00012 3.10348 D56 -1.08927 0.00000 0.00005 0.00006 0.00011 -1.08915 D57 -1.13177 0.00001 0.00014 0.00007 0.00020 -1.13157 D58 0.96474 0.00000 0.00012 0.00008 0.00020 0.96493 D59 3.05529 0.00000 0.00010 0.00009 0.00019 3.05548 D60 3.08483 0.00000 0.00009 0.00010 0.00019 3.08502 D61 -1.10185 0.00000 0.00007 0.00012 0.00018 -1.10166 D62 0.98871 0.00000 0.00005 0.00013 0.00018 0.98888 D63 2.37032 0.00000 -0.00069 -0.00063 -0.00132 2.36901 D64 -0.78703 0.00000 -0.00045 -0.00056 -0.00101 -0.78804 D65 -1.76393 0.00000 -0.00070 -0.00066 -0.00137 -1.76530 D66 1.36190 0.00000 -0.00047 -0.00059 -0.00106 1.36084 D67 0.31027 0.00000 -0.00068 -0.00068 -0.00136 0.30891 D68 -2.84708 0.00000 -0.00044 -0.00061 -0.00105 -2.84814 D69 -0.01462 0.00000 -0.00002 0.00001 -0.00001 -0.01464 D70 3.13761 0.00000 0.00003 0.00007 0.00010 3.13771 D71 3.10440 0.00000 0.00003 0.00000 0.00002 3.10442 D72 -0.02655 0.00000 0.00008 0.00006 0.00013 -0.02642 D73 2.83213 0.00000 -0.00020 0.00010 -0.00011 2.83202 D74 -0.30721 0.00000 -0.00024 0.00011 -0.00013 -0.30734 D75 -0.32059 0.00000 -0.00026 0.00004 -0.00022 -0.32081 D76 2.82325 0.00000 -0.00029 0.00004 -0.00025 2.82300 D77 3.13254 0.00000 0.00004 -0.00004 0.00001 3.13254 D78 -0.02756 0.00000 0.00005 -0.00005 0.00000 -0.02756 D79 -0.01129 0.00000 0.00007 -0.00005 0.00003 -0.01126 D80 3.11180 0.00000 0.00008 -0.00006 0.00003 3.11182 D81 -3.13621 0.00000 -0.00002 0.00000 -0.00002 -3.13623 D82 -0.00112 0.00000 0.00000 0.00009 0.00009 -0.00103 D83 0.00758 0.00000 -0.00005 0.00001 -0.00004 0.00755 D84 -3.14051 0.00000 -0.00003 0.00010 0.00007 -3.14044 D85 0.00733 0.00000 -0.00004 0.00005 0.00001 0.00734 D86 3.13924 0.00000 0.00000 -0.00004 -0.00005 3.13919 D87 -3.11601 0.00000 -0.00004 0.00005 0.00001 -3.11600 D88 0.01590 0.00000 -0.00001 -0.00003 -0.00004 0.01586 D89 3.13807 0.00000 -0.00011 -0.00005 -0.00016 3.13791 D90 0.00042 0.00000 -0.00002 -0.00001 -0.00004 0.00039 D91 0.00614 0.00000 -0.00015 0.00004 -0.00010 0.00604 D92 -3.13151 0.00000 -0.00006 0.00008 0.00002 -3.13149 D93 3.14147 0.00000 0.00013 0.00002 0.00015 -3.14157 D94 0.00309 0.00000 0.00011 -0.00003 0.00009 0.00318 D95 -0.00407 0.00000 0.00004 -0.00002 0.00003 -0.00405 D96 3.14074 0.00000 0.00003 -0.00006 -0.00003 3.14070 D97 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 D98 -3.13506 0.00000 -0.00002 -0.00007 -0.00009 -3.13515 D99 3.13838 0.00000 0.00001 0.00006 0.00007 3.13845 D100 0.00331 0.00000 0.00000 -0.00003 -0.00003 0.00328 D101 -3.10963 0.00000 -0.00001 -0.00001 -0.00002 -3.10965 D102 0.02717 0.00000 0.00001 -0.00001 0.00000 0.02716 D103 0.00172 0.00000 0.00003 -0.00001 0.00002 0.00174 D104 3.13852 0.00000 0.00006 -0.00001 0.00004 3.13856 D105 -0.02219 0.00000 0.00003 0.00003 0.00006 -0.02213 D106 3.10873 0.00000 -0.00002 0.00006 0.00004 3.10877 D107 -3.13278 0.00000 -0.00002 0.00003 0.00002 -3.13276 D108 -0.00186 0.00000 -0.00007 0.00006 -0.00001 -0.00187 D109 3.13920 0.00000 -0.00003 0.00001 -0.00002 3.13919 D110 -0.00046 0.00000 0.00002 -0.00006 -0.00003 -0.00049 D111 0.00244 0.00000 -0.00005 0.00002 -0.00004 0.00241 D112 -3.13722 0.00000 0.00000 -0.00005 -0.00005 -3.13727 D113 -3.14043 0.00000 0.00001 0.00000 0.00001 -3.14043 D114 0.00063 0.00000 0.00001 0.00001 0.00002 0.00065 D115 -0.00078 0.00000 -0.00005 0.00007 0.00002 -0.00076 D116 3.14028 0.00000 -0.00004 0.00008 0.00003 3.14031 D117 0.00067 0.00000 0.00001 -0.00001 0.00000 0.00067 D118 3.14120 0.00000 -0.00001 -0.00001 -0.00002 3.14118 D119 -3.14038 0.00000 0.00001 -0.00002 -0.00001 -3.14039 D120 0.00014 0.00000 -0.00002 -0.00002 -0.00003 0.00011 D121 3.13177 0.00000 -0.00001 -0.00002 -0.00003 3.13174 D122 0.00067 0.00000 0.00005 -0.00005 -0.00001 0.00066 D123 -0.00878 0.00000 0.00002 -0.00003 -0.00001 -0.00879 D124 -3.13988 0.00000 0.00007 -0.00006 0.00001 -3.13987 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.006088 0.000006 NO RMS Displacement 0.001208 0.000004 NO Predicted change in Energy=-2.572689D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992494 7.928603 6.677493 2 9 0 -2.007439 10.811817 2.835529 3 9 0 2.411971 9.470234 -0.000305 4 8 0 1.073269 8.393718 4.471063 5 7 0 1.117188 11.169920 5.084300 6 7 0 2.151466 10.907165 5.915045 7 7 0 2.699608 12.551098 4.462332 8 7 0 -0.511223 7.358073 6.486258 9 7 0 3.789298 4.280950 11.978698 10 6 0 3.071215 11.759942 5.503500 11 6 0 1.464203 12.145302 4.226909 12 6 0 -0.104873 10.396256 5.145138 13 6 0 -0.064339 9.169080 4.193320 14 6 0 -1.364911 8.319303 4.372132 15 6 0 -1.373116 7.103895 3.433760 16 6 0 -1.499106 7.859419 5.800408 17 6 0 -2.208963 7.236510 8.040831 18 6 0 -0.890782 7.007369 7.765469 19 6 0 2.997384 4.743288 11.268497 20 6 0 0.109695 6.428933 8.681492 21 6 0 -0.108256 6.398683 10.064340 22 6 0 0.832785 5.843501 10.916450 23 6 0 2.017214 5.315496 10.389651 24 6 0 2.250867 5.348022 9.010535 25 6 0 1.300328 5.901994 8.167366 26 6 0 0.062418 9.652462 2.751207 27 6 0 1.188038 9.325888 1.996966 28 6 0 1.313136 9.800129 0.701380 29 6 0 0.352512 10.600339 0.105608 30 6 0 -0.776116 10.932318 0.846671 31 6 0 -0.899576 10.457521 2.141137 32 1 0 4.042104 11.817564 5.974936 33 1 0 0.794978 12.524329 3.468021 34 1 0 0.905162 7.946840 5.320306 35 1 0 -2.219653 8.956630 4.135649 36 1 0 -2.757434 7.023245 8.946157 37 1 0 -1.011201 6.826261 10.485985 38 1 0 0.658326 5.825559 11.986031 39 1 0 3.169396 4.939123 8.605409 40 1 0 1.475074 5.923566 7.098196 41 1 0 1.961568 8.706155 2.429998 42 1 0 0.484860 10.953817 -0.909658 43 1 0 -1.559697 11.555274 0.432363 44 1 0 -0.946307 11.045144 4.900511 45 1 0 -0.210226 10.061561 6.177453 46 1 0 -0.493782 6.482257 3.615103 47 1 0 -2.269584 6.502354 3.600198 48 1 0 -1.364343 7.426098 2.390122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903463 0.000000 3 F 8.727993 5.419685 0.000000 4 O 4.649204 4.244165 4.790004 0.000000 5 N 5.471187 3.866330 5.515306 2.843463 0.000000 6 N 5.992786 5.175809 6.092946 3.092734 1.352371 7 N 7.659923 5.275214 5.430432 4.464175 2.190559 8 N 2.553190 5.243552 7.421711 2.764812 4.375773 9 N 9.348842 12.643256 13.127155 8.980883 10.105978 10 C 7.268149 5.814615 5.997436 4.048355 2.083765 11 C 6.606669 3.970696 5.091521 3.779791 1.344214 12 C 4.095824 3.021050 5.802380 2.419205 1.447650 13 C 4.035343 2.884064 4.879476 1.404449 2.488617 14 C 2.848923 2.997769 5.891323 2.441321 3.846299 15 C 3.718109 3.809060 5.631984 2.953716 5.045638 16 C 1.733284 4.214922 7.179103 2.944443 4.279862 17 C 1.718023 6.318117 9.539518 4.985520 5.939366 18 C 2.539598 6.326537 8.790969 4.078305 5.342981 19 C 8.191593 11.532140 12.234076 7.951916 9.114879 20 C 3.986051 7.607051 9.482805 4.745162 6.035875 21 C 4.704276 8.679767 10.820492 6.054826 7.004799 22 C 6.078582 9.902137 11.611312 6.935737 7.903518 23 C 6.760593 10.172126 11.196824 6.737667 7.951797 24 C 6.292481 9.279921 9.910288 5.591941 7.113019 25 C 4.975458 7.967193 8.982145 4.463507 6.106544 26 C 5.264969 2.373925 3.622765 2.358847 2.976330 27 C 6.429354 3.622464 2.346900 2.646369 3.596819 28 C 7.599671 4.074840 1.344854 4.030638 4.596163 29 C 7.843271 3.614769 2.351537 4.944276 5.069174 30 C 6.923375 2.342271 3.608179 4.795928 4.647424 31 C 5.599487 1.354647 4.065323 3.685098 3.638277 32 H 8.068654 6.889440 6.623503 4.774760 3.125349 33 H 6.765084 3.344591 4.896064 4.259752 2.133214 34 H 4.127228 4.781784 5.735862 0.974256 3.238657 35 H 2.848701 2.275316 6.230718 3.357485 4.114984 36 H 2.453927 7.228800 10.618365 6.048053 6.864513 37 H 4.432300 8.683699 11.343323 6.556006 7.250904 38 H 6.777304 10.756429 12.650343 7.952506 8.741089 39 H 7.114966 9.725208 9.755151 5.781072 7.445307 40 H 4.914909 7.361605 7.990328 3.628350 5.630993 41 H 6.571799 4.511241 2.587093 2.247808 3.718661 42 H 8.877431 4.500905 2.596478 5.987695 6.031092 43 H 7.362561 2.555075 4.506522 5.765331 5.380960 44 H 4.130058 2.333365 6.146248 3.360532 2.075418 45 H 3.541266 3.867986 6.737230 2.709395 2.045842 46 H 4.208766 4.652309 5.517479 2.615721 5.169907 47 H 3.467929 4.384622 6.609757 3.938316 5.954742 48 H 4.613561 3.474917 4.914588 3.347918 5.237632 6 7 8 9 10 6 N 0.000000 7 N 2.261271 0.000000 8 N 4.473505 6.432202 0.000000 9 N 9.130011 11.228469 7.624307 0.000000 10 C 1.320052 1.359430 5.759873 9.918627 0.000000 11 C 2.203433 1.321483 5.650180 11.284695 2.088223 12 C 2.438206 3.602038 3.345785 9.962885 3.474997 13 C 3.300768 4.376050 2.955845 9.967770 4.273270 14 C 4.630606 5.868265 2.474324 10.036634 5.726885 15 C 5.748418 6.878740 3.182013 10.374752 6.761263 16 C 4.756949 6.436730 1.302939 8.885039 6.015818 17 C 6.083256 8.071218 2.305166 7.760236 7.401335 18 C 5.280885 7.384751 1.379652 6.862055 6.587935 19 C 8.207826 10.362164 6.482070 1.159857 9.081524 20 C 5.645938 7.873364 2.463309 5.387474 6.876765 21 C 6.530651 8.781731 3.726323 4.831200 7.723562 22 C 7.238347 9.493815 4.871025 3.508690 8.325556 23 C 7.162882 9.378310 5.079526 2.595311 8.155751 24 C 6.363647 8.530640 4.247519 3.509331 7.354250 25 C 5.554198 7.739240 2.868450 4.832081 6.674412 26 C 3.993528 4.276074 4.420847 11.308818 4.590147 27 C 4.333586 4.331842 5.187825 11.482723 4.665486 28 C 5.395426 4.861574 6.538864 12.797289 5.476501 29 C 6.089329 5.319339 7.209093 13.882234 6.154126 30 C 5.853185 5.270115 6.682090 13.747935 6.096964 31 C 4.873747 4.767088 5.351399 12.526498 5.363671 32 H 2.099268 2.151357 6.393849 9.638964 1.080832 33 H 3.231595 2.148717 6.124224 12.220920 3.147812 34 H 3.266575 5.015511 1.926717 8.129647 4.389202 35 H 5.106614 6.101315 3.316546 10.930823 6.141893 36 H 6.954838 8.968899 3.347936 7.718561 8.262042 37 H 6.895631 9.101002 4.065786 5.634855 8.113722 38 H 8.056616 10.295909 5.827859 3.491255 9.113844 39 H 6.625086 8.679167 4.887645 3.492356 7.493668 40 H 5.166586 7.236811 2.525402 5.645628 6.257316 41 H 4.126264 4.411199 4.938145 10.681793 4.472510 42 H 7.025405 6.026168 8.283788 14.884763 6.961872 43 H 6.652261 5.947604 7.440796 14.657605 6.870493 44 H 3.262593 3.968953 4.037126 10.875708 4.124926 45 H 2.522200 4.196018 2.737664 9.114060 3.755871 46 H 5.645075 6.909874 3.001814 9.650919 6.642981 47 H 6.656317 7.875496 3.486177 10.575630 7.732330 48 H 6.074851 6.861149 4.184588 11.331053 6.938984 11 12 13 14 15 11 C 0.000000 12 C 2.522758 0.000000 13 C 3.345963 1.553565 0.000000 14 C 4.760593 2.549308 1.563836 0.000000 15 C 5.839114 3.921339 2.560238 1.535521 0.000000 16 C 5.442967 2.967963 2.521210 1.506478 2.487511 17 C 7.220415 4.774539 4.810154 3.917169 4.684157 18 C 6.668263 4.355266 4.256320 3.668884 4.359549 19 C 10.330751 8.892444 8.889314 8.909397 9.276682 20 C 7.372576 5.318975 5.261405 4.931384 5.494815 21 C 8.340975 6.338702 6.491988 6.137524 6.786883 22 C 9.212022 7.410453 7.554124 7.334001 7.902230 23 C 9.215827 7.604097 7.587983 7.528092 7.942110 24 C 8.348948 6.780521 6.570100 6.589169 6.878717 25 C 7.384643 5.595251 5.322518 5.229788 5.567664 26 C 3.218221 2.512394 1.526242 2.538105 3.003637 27 C 3.605275 3.567674 2.533181 3.629349 3.682546 28 C 4.236981 4.702457 3.806482 4.779038 4.685246 29 C 4.539591 5.064357 4.351052 5.133799 5.126354 30 C 4.232773 4.383463 3.849115 4.427572 4.658998 31 C 3.575821 3.107946 2.563036 3.125036 3.625179 32 H 3.131866 4.461625 5.201105 6.636462 7.615829 33 H 1.080479 2.855022 3.538670 4.812981 5.838058 34 H 4.374372 2.655277 1.924552 2.488171 3.075738 35 H 4.873064 2.750251 2.166527 1.092105 2.154508 36 H 8.144262 5.732454 5.869142 4.953846 5.684132 37 H 8.578803 6.487753 6.781075 6.303450 7.066960 38 H 10.039550 8.262660 8.510448 8.263396 8.882693 39 H 8.602788 7.243936 6.914919 7.064431 7.215718 40 H 6.852329 5.129876 4.619681 4.608308 4.788888 41 H 3.912032 3.807704 2.725418 3.871305 3.833392 42 H 5.363121 6.108946 5.433902 6.185436 6.094199 43 H 4.887810 5.066566 4.698384 5.102081 5.371962 44 H 2.733981 1.090371 2.190344 2.807958 4.226934 45 H 3.309126 1.090318 2.180502 2.761873 4.198565 46 H 6.023129 4.220384 2.781684 2.169492 1.092038 47 H 6.795351 4.715430 3.510887 2.171547 1.092340 48 H 5.800461 4.242431 2.824804 2.173978 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431338 0.000000 18 C 2.226547 1.365990 0.000000 19 C 7.734900 6.613625 5.702201 0.000000 20 C 3.596550 2.537479 1.474666 4.227616 0.000000 21 C 4.716919 3.034717 2.503528 3.719588 1.400246 22 C 5.972899 4.411563 3.775440 2.453548 2.420873 23 C 6.316423 5.202674 4.266756 1.435453 2.792163 24 C 5.538440 4.939311 3.764781 2.453851 2.421003 25 C 4.155818 3.756602 2.486832 3.720163 1.399856 26 C 3.866650 6.243085 5.748733 10.259544 6.749937 27 C 4.882361 7.241092 6.555353 10.499297 7.364649 28 C 6.138008 8.534920 7.909370 11.835214 8.746166 29 C 6.585732 8.991343 8.551531 12.880624 9.539673 30 C 5.874090 8.213889 7.955384 12.694796 9.080173 31 C 4.527674 6.848050 6.598238 11.451962 7.747541 32 H 6.811929 8.020587 7.118803 8.897112 7.199071 33 H 5.697740 7.608895 7.193518 11.235774 8.050078 34 H 2.453292 4.195664 3.175979 7.072560 3.772847 35 H 2.120020 4.267244 4.329101 9.790161 5.699106 36 H 3.489744 1.079777 2.208770 6.611309 2.940015 37 H 4.822872 2.753491 2.729195 4.584742 2.161128 38 H 6.859521 5.077079 4.648607 2.675325 3.403679 39 H 6.179891 5.875668 4.633377 2.675813 3.403981 40 H 3.778561 4.022998 2.686477 4.593680 2.150926 41 H 4.904375 7.143853 6.284030 9.741473 6.906255 42 H 7.650909 10.059140 9.629365 13.899313 10.611573 43 H 6.517586 8.772802 8.654787 13.586462 9.854662 44 H 3.356225 5.095253 4.951232 9.788633 6.059733 45 H 2.579302 3.930399 3.508994 8.030661 4.423635 46 H 2.771788 4.806018 4.202248 8.589917 5.102482 47 H 2.697441 4.501320 4.416517 9.467739 5.611231 48 H 3.440346 5.716628 5.412389 10.249277 6.538231 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407643 1.399707 0.000000 24 C 2.789240 2.426720 1.399147 0.000000 25 C 2.414399 2.789172 2.407583 1.386126 0.000000 26 C 8.006130 9.042834 8.998684 7.905485 6.703223 27 C 8.679369 9.581776 9.338519 8.132845 7.057584 28 C 10.062565 10.965095 10.699077 9.473260 8.422385 29 C 10.818621 11.820849 11.681709 10.511341 9.378951 30 C 10.293945 11.396713 11.420150 10.343870 9.121860 31 C 8.937421 10.064610 10.148205 9.122548 7.868153 32 H 7.956946 8.390931 8.115835 7.367385 6.878812 33 H 9.047143 10.005698 10.068272 9.183598 8.136003 34 H 5.092118 5.978804 5.818838 4.709837 3.527506 35 H 6.793413 8.061527 8.385788 7.534727 6.162451 36 H 2.942542 4.261869 5.272319 5.281439 4.281256 37 H 1.084397 2.133402 3.385704 3.873401 3.401974 38 H 2.146861 1.083864 2.157585 3.408491 3.873011 39 H 3.873216 3.408601 2.157011 1.083983 2.147654 40 H 3.395686 3.872726 3.390773 2.142462 1.083571 41 H 8.239647 9.027115 8.651921 7.393525 6.420120 42 H 11.896624 12.887716 12.720580 11.530566 10.420089 43 H 11.021438 12.176387 12.283188 11.253240 9.998479 44 H 6.996933 8.149465 8.470064 7.718253 6.493974 45 H 5.341813 6.429463 6.725268 6.025013 4.852166 46 H 6.461290 7.448319 7.318533 6.158755 4.927334 47 H 6.816687 7.974104 8.116769 7.144138 5.827840 48 H 7.843913 8.945963 8.937675 7.824194 6.542164 26 27 28 29 30 26 C 0.000000 27 C 1.393754 0.000000 28 C 2.405804 1.385315 0.000000 29 C 2.825211 2.428901 1.384947 0.000000 30 C 2.443036 2.785981 2.380742 1.390390 0.000000 31 C 1.394896 2.378972 2.720507 2.394054 1.384311 32 H 5.560395 5.493486 6.271180 7.038731 7.092108 33 H 3.049276 3.542389 3.917149 3.899145 3.445912 34 H 3.196817 3.609209 4.993557 5.877036 5.634996 35 H 2.758388 4.040133 4.998629 5.055594 4.099331 36 H 7.296694 8.316259 9.605049 10.031085 9.209133 37 H 8.304628 9.118565 10.487370 11.129043 10.480044 38 H 10.014103 10.597845 11.982042 12.807673 12.337825 39 H 8.132684 8.175635 9.463020 10.593904 10.568039 40 H 5.898862 6.138464 7.481525 8.486968 8.320878 41 H 2.146030 1.081636 2.146011 3.402908 3.867511 42 H 3.908186 3.404860 2.147668 1.083157 2.162225 43 H 3.410130 3.868874 3.377288 2.162224 1.083386 44 H 2.752562 3.992724 4.928270 4.987572 4.058979 45 H 3.461337 4.469096 5.690022 6.121621 5.430992 46 H 3.332547 3.678739 4.771060 5.476437 5.248520 47 H 4.010262 4.743190 5.666952 5.990077 5.425581 48 H 2.668843 3.205998 3.956863 4.271111 3.875800 31 32 33 34 35 31 C 0.000000 32 H 6.400619 0.000000 33 H 2.983929 4.162688 0.000000 34 H 4.434830 5.025082 4.939283 0.000000 35 H 2.823713 7.125834 4.718284 3.491068 0.000000 36 H 7.845647 8.834442 8.537654 5.235879 5.212310 37 H 9.101373 8.414188 9.218573 5.622488 6.806290 38 H 10.991090 9.137141 10.837375 6.999474 8.928318 39 H 9.423165 7.415791 9.463930 4.996500 8.072234 40 H 7.125176 6.526145 7.563781 2.753058 5.623804 41 H 3.367027 5.155199 4.125152 3.169612 4.522676 42 H 3.386787 7.797287 4.661197 6.930442 6.062860 43 H 2.135587 7.884738 3.962169 6.556548 4.571960 44 H 2.821636 5.160937 2.696681 3.633684 2.562872 45 H 4.113858 4.605092 3.796931 2.539849 3.070444 46 H 4.259104 7.389761 6.179738 2.647595 3.061392 47 H 4.432733 8.586515 6.758195 3.889001 2.512503 48 H 3.076934 7.833615 5.640611 3.742701 2.474055 36 37 38 39 40 36 H 0.000000 37 H 2.336494 0.000000 38 H 4.726807 2.457410 0.000000 39 H 6.291819 4.957343 4.303469 0.000000 40 H 4.747461 4.298085 4.956573 2.472154 0.000000 41 H 8.219580 8.790352 10.065488 7.333831 5.456331 42 H 11.094997 12.212108 13.879046 11.572371 9.508400 43 H 9.718978 11.123836 13.085736 11.529807 9.239010 44 H 5.985241 7.000050 8.945586 8.243105 6.076469 45 H 4.835841 5.447217 7.241386 6.599710 4.561908 46 H 5.816951 6.898918 8.475319 6.379912 4.039859 47 H 5.393385 7.007318 8.908025 7.555020 5.156884 48 H 6.714506 8.125732 9.936518 8.085148 5.699637 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950488 2.518528 0.000000 44 H 4.475494 5.984534 4.538813 0.000000 45 H 4.538417 7.176796 6.087553 1.771958 0.000000 46 H 3.518371 6.436307 6.082886 4.762036 4.411060 47 H 4.912103 6.909507 6.005923 4.907017 4.852952 48 H 3.563961 5.172320 4.573956 4.424285 4.756209 46 47 48 46 H 0.000000 47 H 1.775979 0.000000 48 H 1.774625 1.771172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319303 0.0729652 0.0655443 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4487790761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4063233487 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000896 0.000570 -0.000526 Rot= 1.000000 -0.000017 -0.000007 0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1283 226. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3665 3477. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728021 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002717 0.000000647 -0.000001691 2 9 0.000011149 -0.000000368 -0.000005354 3 9 0.000005467 -0.000001282 -0.000005877 4 8 -0.000005424 -0.000004792 0.000000769 5 7 0.000007881 0.000002091 -0.000007976 6 7 -0.000009691 0.000007094 -0.000013673 7 7 0.000015629 0.000000588 -0.000010986 8 7 0.000001698 -0.000003122 0.000001281 9 7 -0.000009208 -0.000010356 -0.000005521 10 6 0.000004691 -0.000005627 0.000014315 11 6 -0.000018581 -0.000014310 0.000018164 12 6 0.000000010 -0.000007960 0.000000083 13 6 -0.000002821 0.000026161 -0.000008901 14 6 0.000000201 -0.000014778 0.000006488 15 6 0.000009605 0.000006819 -0.000000721 16 6 -0.000004423 0.000007334 0.000003894 17 6 0.000000347 0.000005008 -0.000010824 18 6 0.000003008 0.000000415 -0.000001340 19 6 0.000010460 0.000014160 -0.000006909 20 6 0.000004724 0.000001292 0.000001662 21 6 0.000000735 -0.000006860 -0.000001059 22 6 0.000017413 -0.000003227 -0.000008032 23 6 -0.000013290 -0.000004827 0.000006381 24 6 -0.000002863 -0.000004573 0.000008442 25 6 0.000005414 0.000003377 0.000003624 26 6 -0.000001441 -0.000002486 -0.000002543 27 6 -0.000007174 0.000003291 0.000005797 28 6 -0.000006165 -0.000006781 0.000008083 29 6 -0.000000024 0.000001367 -0.000002469 30 6 -0.000003854 -0.000000716 0.000010141 31 6 -0.000003037 -0.000003592 0.000012368 32 1 0.000005762 -0.000001354 -0.000002792 33 1 0.000000984 -0.000000165 0.000002370 34 1 0.000000998 0.000001183 -0.000001502 35 1 0.000001356 0.000008791 -0.000002544 36 1 -0.000000435 0.000001523 0.000000869 37 1 0.000000030 0.000001599 0.000001109 38 1 0.000000407 -0.000002781 -0.000001948 39 1 -0.000002559 -0.000001759 -0.000001654 40 1 -0.000002918 -0.000003935 0.000000475 41 1 -0.000000961 -0.000000808 -0.000001265 42 1 0.000000114 0.000003558 -0.000002053 43 1 0.000001611 0.000003351 -0.000000369 44 1 0.000002817 0.000003249 -0.000000875 45 1 0.000002290 0.000002518 0.000000982 46 1 -0.000008252 0.000001362 -0.000001371 47 1 -0.000006118 -0.000001629 0.000001794 48 1 -0.000002844 0.000001309 0.000001158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026161 RMS 0.000006517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000020222 RMS 0.000004349 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 DE= -5.61D-09 DEPred=-2.57D-08 R= 2.18D-01 Trust test= 2.18D-01 RLast= 3.49D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00178 0.00227 0.00334 0.00407 0.00520 Eigenvalues --- 0.00621 0.00775 0.00898 0.01156 0.01318 Eigenvalues --- 0.01535 0.01648 0.01752 0.01829 0.01896 Eigenvalues --- 0.01959 0.02019 0.02036 0.02116 0.02149 Eigenvalues --- 0.02177 0.02198 0.02224 0.02247 0.02288 Eigenvalues --- 0.02324 0.02454 0.02527 0.02665 0.02694 Eigenvalues --- 0.03112 0.03376 0.03489 0.04111 0.04337 Eigenvalues --- 0.04633 0.04878 0.05091 0.05365 0.05470 Eigenvalues --- 0.05534 0.05766 0.06169 0.06325 0.07262 Eigenvalues --- 0.07526 0.07967 0.08272 0.08538 0.10569 Eigenvalues --- 0.11409 0.12397 0.12788 0.13648 0.14035 Eigenvalues --- 0.14723 0.14885 0.15028 0.15216 0.15455 Eigenvalues --- 0.15779 0.15783 0.15996 0.16049 0.16225 Eigenvalues --- 0.17058 0.17720 0.18471 0.18726 0.19004 Eigenvalues --- 0.20177 0.20299 0.21191 0.21597 0.22048 Eigenvalues --- 0.22509 0.22705 0.22841 0.23249 0.23366 Eigenvalues --- 0.24248 0.24352 0.25774 0.26112 0.26509 Eigenvalues --- 0.26904 0.28489 0.29273 0.29965 0.30132 Eigenvalues --- 0.30801 0.31649 0.33143 0.33645 0.33896 Eigenvalues --- 0.34239 0.34410 0.34522 0.34748 0.35184 Eigenvalues --- 0.35257 0.35386 0.35454 0.35520 0.35613 Eigenvalues --- 0.35703 0.35930 0.36053 0.36306 0.36694 Eigenvalues --- 0.36834 0.37328 0.38178 0.38811 0.39899 Eigenvalues --- 0.41443 0.41585 0.42645 0.43181 0.43830 Eigenvalues --- 0.44426 0.45134 0.45692 0.46396 0.47162 Eigenvalues --- 0.47599 0.48155 0.48974 0.49328 0.49596 Eigenvalues --- 0.50389 0.50808 0.51650 0.53207 0.57772 Eigenvalues --- 0.59730 0.65344 1.26413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 197 196 195 194 193 RFO step: Lambda=-1.02169261D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.10932 0.08286 0.14640 0.57451 0.08691 Iteration 1 RMS(Cart)= 0.00058609 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27543 -0.00001 -0.00002 0.00001 -0.00001 3.27542 R2 3.24659 0.00000 -0.00001 0.00000 -0.00001 3.24658 R3 2.55991 -0.00001 -0.00003 0.00000 -0.00003 2.55988 R4 2.54140 0.00001 0.00002 0.00000 0.00002 2.54143 R5 2.65402 0.00000 0.00001 -0.00001 0.00001 2.65403 R6 1.84108 0.00000 0.00001 -0.00001 0.00000 1.84108 R7 2.55561 -0.00001 -0.00004 0.00000 -0.00003 2.55558 R8 2.54020 -0.00002 -0.00004 0.00000 -0.00005 2.54015 R9 2.73566 -0.00001 -0.00001 -0.00001 -0.00001 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56895 0.00001 0.00002 0.00000 0.00002 2.56897 R12 2.49724 0.00001 0.00003 0.00000 0.00003 2.49727 R13 2.46220 0.00000 0.00002 -0.00001 0.00001 2.46221 R14 2.60716 -0.00001 0.00000 0.00000 -0.00001 2.60716 R15 2.19181 -0.00001 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00001 0.00000 0.00001 2.04248 R17 2.04181 0.00000 -0.00001 0.00001 0.00000 2.04181 R18 2.93581 -0.00001 0.00000 -0.00002 -0.00002 2.93579 R19 2.06050 0.00000 -0.00001 0.00001 0.00000 2.06050 R20 2.06040 0.00000 0.00001 -0.00001 0.00000 2.06040 R21 2.95522 -0.00001 0.00001 0.00000 0.00001 2.95523 R22 2.88418 -0.00002 -0.00005 0.00000 -0.00005 2.88413 R23 2.90171 0.00000 -0.00002 0.00001 -0.00001 2.90171 R24 2.84683 -0.00001 0.00000 0.00000 0.00000 2.84683 R25 2.06378 0.00000 0.00001 0.00001 0.00002 2.06380 R26 2.06365 -0.00001 -0.00001 -0.00001 -0.00002 2.06364 R27 2.06422 0.00001 0.00002 0.00000 0.00002 2.06424 R28 2.06411 0.00000 -0.00001 0.00000 0.00000 2.06411 R29 2.58135 0.00001 0.00001 -0.00001 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78672 0.00001 0.00002 0.00000 0.00002 2.78674 R32 2.71261 -0.00001 -0.00002 0.00000 -0.00002 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61840 0.00000 0.00001 0.00000 0.00001 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00001 2.04922 R37 2.64506 -0.00002 -0.00004 0.00000 -0.00004 2.64502 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 -0.00001 -0.00001 0.00000 -0.00002 2.64399 R40 2.61940 0.00000 -0.00001 0.00000 -0.00001 2.61939 R41 2.04843 0.00000 -0.00001 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 -0.00001 -0.00001 0.00000 -0.00001 2.63380 R44 2.63597 -0.00001 -0.00003 -0.00001 -0.00003 2.63594 R45 2.61787 0.00000 -0.00001 0.00000 -0.00001 2.61786 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00001 0.00000 0.00001 2.61718 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62747 R49 2.04687 0.00000 0.00001 0.00000 0.00001 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 -0.00001 -0.00001 0.00000 -0.00001 1.56332 A2 1.86069 0.00000 -0.00001 0.00000 -0.00001 1.86067 A3 1.91279 0.00000 0.00002 -0.00001 0.00001 1.91280 A4 2.11292 0.00000 0.00000 0.00002 0.00001 2.11294 A5 2.25560 0.00000 -0.00002 -0.00001 -0.00003 2.25557 A6 1.78835 0.00001 0.00001 0.00001 0.00002 1.78836 A7 1.78573 -0.00001 -0.00002 0.00000 -0.00002 1.78571 A8 1.95766 0.00000 0.00001 0.00001 0.00002 1.95768 A9 2.00896 -0.00001 -0.00001 -0.00001 -0.00002 2.00895 A10 2.12273 0.00001 0.00003 0.00001 0.00003 2.12276 A11 2.15147 0.00000 -0.00002 0.00000 -0.00002 2.15145 A12 1.92893 0.00000 0.00000 0.00000 0.00001 1.92894 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14437 A14 2.20985 0.00000 -0.00001 0.00000 0.00000 2.20985 A15 1.95452 -0.00001 -0.00002 -0.00001 -0.00003 1.95449 A16 1.90072 0.00000 -0.00004 0.00000 -0.00004 1.90068 A17 1.86023 0.00000 0.00002 0.00000 0.00001 1.86025 A18 1.93132 0.00000 0.00001 0.00000 0.00000 1.93132 A19 1.91784 0.00000 0.00003 0.00001 0.00004 1.91787 A20 1.89709 0.00000 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0.00000 0.00755 D84 -3.14044 0.00000 -0.00009 -0.00001 -0.00010 -3.14054 D85 0.00734 0.00000 -0.00005 -0.00001 -0.00006 0.00728 D86 3.13919 0.00000 0.00004 -0.00003 0.00001 3.13920 D87 -3.11600 0.00000 -0.00003 0.00002 -0.00001 -3.11601 D88 0.01586 0.00000 0.00005 0.00000 0.00005 0.01591 D89 3.13791 0.00000 0.00009 -0.00002 0.00007 3.13799 D90 0.00039 0.00000 0.00003 0.00000 0.00003 0.00041 D91 0.00604 0.00000 0.00001 0.00000 0.00001 0.00604 D92 -3.13149 0.00000 -0.00005 0.00001 -0.00004 -3.13153 D93 -3.14157 0.00000 -0.00005 0.00003 -0.00003 3.14159 D94 0.00318 0.00000 -0.00004 0.00002 -0.00002 0.00315 D95 -0.00405 0.00000 0.00001 0.00001 0.00002 -0.00402 D96 3.14070 0.00000 0.00002 0.00000 0.00002 3.14073 D97 0.00002 0.00000 -0.00003 0.00000 -0.00004 -0.00002 D98 -3.13515 0.00000 0.00007 0.00000 0.00007 -3.13509 D99 3.13845 0.00000 -0.00004 0.00001 -0.00004 3.13841 D100 0.00328 0.00000 0.00006 0.00001 0.00007 0.00334 D101 -3.10965 0.00000 0.00002 -0.00001 0.00001 -3.10964 D102 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0.00011 0.00000 0.00003 -0.00001 0.00001 0.00012 D121 3.13174 0.00000 0.00002 0.00000 0.00003 3.13177 D122 0.00066 0.00000 0.00004 0.00002 0.00006 0.00072 D123 -0.00879 0.00000 0.00004 0.00002 0.00006 -0.00873 D124 -3.13987 0.00000 0.00006 0.00003 0.00009 -3.13978 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002735 0.000006 NO RMS Displacement 0.000586 0.000004 NO Predicted change in Energy=-1.766496D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927607 6.677153 2 9 0 -2.007182 10.812294 2.835671 3 9 0 2.411846 9.469671 -0.000263 4 8 0 1.072977 8.393461 4.471029 5 7 0 1.117290 11.169556 5.084529 6 7 0 2.151575 10.906392 5.915107 7 7 0 2.700002 12.550426 4.462620 8 7 0 -0.511363 7.358193 6.486195 9 7 0 3.789807 4.282052 11.978683 10 6 0 3.071515 11.758995 5.503627 11 6 0 1.464436 12.145009 4.227308 12 6 0 -0.104911 10.396118 5.145249 13 6 0 -0.064513 9.169020 4.193342 14 6 0 -1.365195 8.319392 4.372093 15 6 0 -1.373705 7.104184 3.433474 16 6 0 -1.499357 7.859263 5.800294 17 6 0 -2.209261 7.235631 8.040478 18 6 0 -0.890933 7.007115 7.765295 19 6 0 2.997882 4.744392 11.268501 20 6 0 0.109708 6.429037 8.681386 21 6 0 -0.108380 6.398533 10.064207 22 6 0 0.832843 5.843723 10.916366 23 6 0 2.017545 5.316297 10.389659 24 6 0 2.251322 5.349043 9.010577 25 6 0 1.300641 5.902682 8.167356 26 6 0 0.062353 9.652424 2.751272 27 6 0 1.187871 9.325568 1.997015 28 6 0 1.313100 9.799837 0.701457 29 6 0 0.352731 10.600412 0.105758 30 6 0 -0.775804 10.932656 0.846852 31 6 0 -0.899419 10.457768 2.141267 32 1 0 4.042491 11.816268 5.974932 33 1 0 0.795202 12.524361 3.468592 34 1 0 0.904882 7.946727 5.320350 35 1 0 -2.219824 8.956952 4.135779 36 1 0 -2.757776 7.021994 8.945691 37 1 0 -1.011564 6.825661 10.485803 38 1 0 0.658260 5.825582 11.985922 39 1 0 3.170061 4.940570 8.605503 40 1 0 1.475474 5.924358 7.098205 41 1 0 1.961227 8.705589 2.430003 42 1 0 0.485210 10.953988 -0.909463 43 1 0 -1.559170 11.555914 0.432589 44 1 0 -0.946182 11.045201 4.900577 45 1 0 -0.210412 10.061396 6.177537 46 1 0 -0.494478 6.482342 3.614587 47 1 0 -2.270266 6.502758 3.599893 48 1 0 -1.365012 7.426594 2.389901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904087 0.000000 3 F 8.727956 5.419683 0.000000 4 O 4.649240 4.244117 4.789911 0.000000 5 N 5.471784 3.866177 5.515486 2.843422 0.000000 6 N 5.993296 5.175620 6.092906 3.092500 1.352353 7 N 7.660538 5.275002 5.430599 4.464038 2.190559 8 N 2.553187 5.243531 7.421430 2.764563 4.375348 9 N 9.348879 12.642936 13.126512 8.980520 10.104921 10 C 7.268696 5.814412 5.997413 4.048114 2.083765 11 C 6.607279 3.970505 5.091893 3.779781 1.344189 12 C 4.096439 3.020925 5.802470 2.419221 1.447643 13 C 4.035582 2.884022 4.879453 1.404452 2.488578 14 C 2.848903 2.997883 5.891237 2.441303 3.846262 15 C 3.717701 3.809035 5.631738 2.953813 5.045622 16 C 1.733277 4.215124 7.178954 2.944353 4.279860 17 C 1.718019 6.318495 9.539343 4.985441 5.939642 18 C 2.539618 6.326658 8.790701 4.078123 5.342788 19 C 8.191636 11.531814 12.233427 7.951515 9.113774 20 C 3.986087 7.607007 9.482422 4.744888 6.035323 21 C 4.704328 8.679773 10.820211 6.054666 7.004436 22 C 6.078640 9.902024 11.610923 6.935503 7.902894 23 C 6.760643 10.171881 11.196270 6.737309 7.950818 24 C 6.292520 9.279625 9.909620 5.591465 7.111839 25 C 4.975499 7.966985 8.981547 4.463031 6.105523 26 C 5.265184 2.373899 3.622769 2.358794 2.976352 27 C 6.429378 3.622439 2.346913 2.646274 3.596945 28 C 7.599730 4.074826 1.344865 4.030536 4.596280 29 C 7.843496 3.614763 2.351546 4.944186 5.069185 30 C 6.923748 2.342259 3.608190 4.795848 4.647347 31 C 5.599882 1.354631 4.065336 3.685036 3.638207 32 H 8.069179 6.889228 6.623328 4.774447 3.125356 33 H 6.765707 3.344415 4.896695 4.259855 2.133187 34 H 4.127233 4.781760 5.735785 0.974256 3.238420 35 H 2.848823 2.275476 6.230737 3.357447 4.114860 36 H 2.453912 7.229254 10.618201 6.047990 6.864909 37 H 4.432361 8.683837 11.343196 6.555976 7.250876 38 H 6.777357 10.756346 12.650023 7.952334 8.740595 39 H 7.114992 9.724811 9.754325 5.780493 7.443883 40 H 4.914950 7.361386 7.989636 3.627744 5.629857 41 H 6.571682 4.511213 2.587097 2.247709 3.718854 42 H 8.877670 4.500902 2.596491 5.987608 6.031080 43 H 7.363070 2.555091 4.506521 5.765267 5.380823 44 H 4.130945 2.333196 6.146290 3.360541 2.075384 45 H 3.541886 3.867855 6.737328 2.709477 2.045845 46 H 4.208356 4.652255 5.517064 2.615872 5.169962 47 H 3.467267 4.384672 6.609528 3.938389 5.954720 48 H 4.613198 3.474775 4.914438 3.348091 5.237615 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472930 6.431719 0.000000 9 N 9.128672 11.226971 7.624313 0.000000 10 C 1.320051 1.359441 5.759298 9.917004 0.000000 11 C 2.203405 1.321499 5.649775 11.283495 2.088229 12 C 2.438194 3.602022 3.345494 9.962252 3.474989 13 C 3.300604 4.375953 2.955663 9.967437 4.273113 14 C 4.630458 5.868191 2.474340 10.036652 5.726747 15 C 5.748295 6.878647 3.182335 10.375302 6.761123 16 C 4.756836 6.436691 1.302944 8.885054 6.015712 17 C 6.083469 8.071492 2.305141 7.760278 7.401556 18 C 5.280570 7.384496 1.379648 6.862065 6.587602 19 C 8.206419 10.360643 6.482068 1.159855 9.079860 20 C 5.645196 7.872675 2.463316 5.387471 6.875966 21 C 6.530178 8.781262 3.726327 4.831209 7.723029 22 C 7.237560 9.492997 4.871029 3.508700 8.324653 23 C 7.161617 9.377002 5.079542 2.595298 8.154295 24 C 6.362077 8.529076 4.247543 3.509282 7.352476 25 C 5.552822 7.737944 2.868479 4.832040 6.672919 26 C 3.993386 4.276016 4.420666 11.308400 4.590005 27 C 4.333494 4.331911 5.187552 11.482196 4.665405 28 C 5.395336 4.861644 6.538614 12.796713 5.476418 29 C 6.089171 5.319256 7.208927 13.881698 6.153949 30 C 5.852986 5.269932 6.681983 13.747473 6.096741 31 C 4.873571 4.766941 5.351294 12.526095 5.363484 32 H 2.099289 2.151360 6.393232 9.637079 1.080834 33 H 3.231563 2.148729 6.123914 12.219859 3.147817 34 H 3.266130 5.015197 1.926477 8.129332 4.388768 35 H 5.106413 6.101193 3.316522 10.930759 6.141719 36 H 6.955194 8.969327 3.347913 7.718625 8.262422 37 H 6.895585 9.100955 4.065791 5.634874 8.113655 38 H 8.056018 10.295256 5.827857 3.491293 9.113141 39 H 6.623185 8.677231 4.887663 3.492288 7.491480 40 H 5.165027 7.235368 2.525463 5.645563 6.255639 41 H 4.126223 4.411359 4.937800 10.681230 4.472493 42 H 7.025225 6.026042 8.283637 14.884200 6.961661 43 H 6.652030 5.947331 7.440760 14.657180 6.870219 44 H 3.262612 3.968900 4.036989 10.875172 4.124931 45 H 2.522276 4.196037 2.737362 9.113499 3.755935 46 H 5.645017 6.909812 3.002254 9.651657 6.642879 47 H 6.656192 7.875414 3.486581 10.576396 7.732196 48 H 6.074740 6.861061 4.184856 11.331596 6.938859 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345945 1.553554 0.000000 14 C 4.760579 2.549290 1.563839 0.000000 15 C 5.839104 3.921332 2.560260 1.535516 0.000000 16 C 5.442974 2.968029 2.521217 1.506478 2.487523 17 C 7.220686 4.774863 4.810238 3.917146 4.684006 18 C 6.668063 4.355206 4.256249 3.668899 4.359721 19 C 10.329520 8.891769 8.888953 8.909406 9.277232 20 C 7.372003 5.318652 5.261217 4.931409 5.495172 21 C 8.340570 6.338520 6.491886 6.137544 6.787165 22 C 9.211330 7.410093 7.553933 7.334018 7.902613 23 C 9.214760 7.603502 7.587674 7.528122 7.942646 24 C 8.347695 6.779791 6.569709 6.589211 6.879347 25 C 7.383593 5.594611 5.322161 5.229837 5.568246 26 C 3.218306 2.512406 1.526217 2.538095 3.003530 27 C 3.605543 3.567736 2.533145 3.629261 3.682341 28 C 4.237259 4.702509 3.806442 4.778969 4.685017 29 C 4.539697 5.064351 4.351014 5.133804 5.126197 30 C 4.232724 4.383399 3.849070 4.427624 4.658895 31 C 3.575773 3.107885 2.562996 3.125089 3.625090 32 H 3.131873 4.461630 5.200911 6.636287 7.615637 33 H 1.080478 2.854960 3.538740 4.813043 5.838126 34 H 4.374176 2.655158 1.924546 2.488237 3.076059 35 H 4.872971 2.750106 2.166483 1.092115 2.154507 36 H 8.144660 5.732867 5.869259 4.953819 5.683920 37 H 8.578741 6.487812 6.781099 6.303471 7.067112 38 H 10.038982 8.262387 8.510305 8.263404 8.883021 39 H 8.601261 7.243052 6.914436 7.064471 7.216434 40 H 6.851180 5.129161 4.619266 4.608392 4.789578 41 H 3.912380 3.807805 2.725391 3.871169 3.833174 42 H 5.363192 6.108927 5.433868 6.185461 6.094068 43 H 4.887649 5.066474 4.698353 5.102195 5.371928 44 H 2.733852 1.090371 2.190337 2.808007 4.226913 45 H 3.309071 1.090316 2.180517 2.761834 4.198600 46 H 6.023169 4.220466 2.781738 2.169498 1.092030 47 H 6.795340 4.715416 3.510908 2.171545 1.092350 48 H 5.800455 4.242390 2.824844 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734912 6.613678 5.702214 0.000000 20 C 3.596572 2.537513 1.474679 4.227617 0.000000 21 C 4.716937 3.034784 2.503548 3.719593 1.400245 22 C 5.972918 4.411636 3.775464 2.453553 2.420878 23 C 6.316451 5.202729 4.266778 1.435444 2.792173 24 C 5.538476 4.939343 3.764797 2.453808 2.421005 25 C 4.155861 3.756629 2.486849 3.720130 1.399857 26 C 3.866639 6.243141 5.748638 10.259108 6.749720 27 C 4.882231 7.240979 6.555128 10.498750 7.364316 28 C 6.137905 8.534834 7.909163 11.834628 8.745839 29 C 6.585733 8.991404 8.551433 12.880087 9.539436 30 C 5.874169 8.214076 7.955375 12.694333 9.080013 31 C 4.527762 6.848251 6.598240 11.451551 7.747397 32 H 6.811789 8.020793 7.118429 8.895196 7.198190 33 H 5.697804 7.609178 7.193379 11.234691 8.049602 34 H 2.453234 4.195549 3.175780 7.072206 3.772565 35 H 2.120048 4.267286 4.329111 9.790088 5.699089 36 H 3.489722 1.079778 2.208768 6.611393 2.940054 37 H 4.822890 2.753574 2.729220 4.584752 2.161129 38 H 6.859530 5.077149 4.648624 2.675350 3.403678 39 H 6.179922 5.875684 4.633382 2.675759 3.403976 40 H 3.778631 4.023007 2.686495 4.593628 2.150926 41 H 4.904159 7.143611 6.283707 9.740882 6.905838 42 H 7.650926 10.059214 9.629278 13.898755 10.611341 43 H 6.517750 8.773109 8.654866 13.586042 9.854576 44 H 3.356441 5.095800 4.951344 9.788069 6.059570 45 H 2.579356 3.930762 3.508948 8.030043 4.423321 46 H 2.771824 4.805875 4.202493 8.590660 5.102973 47 H 2.697438 4.501068 4.416731 9.468516 5.611710 48 H 3.440354 5.716489 5.412540 10.249810 6.538556 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399686 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414384 2.789152 2.407578 1.386121 0.000000 26 C 8.005995 9.042600 8.998318 7.905034 6.702826 27 C 8.679135 9.581446 9.338045 8.132265 7.057051 28 C 10.062333 10.964755 10.698580 9.472661 8.421853 29 C 10.818462 11.820569 11.681272 10.510820 9.378516 30 C 10.293850 11.396495 11.419783 10.343434 9.121515 31 C 8.937343 10.064417 10.147875 9.122152 7.867834 32 H 7.956365 8.389929 8.114176 7.365354 6.877134 33 H 9.046787 10.005082 10.067347 9.182541 8.135138 34 H 5.091932 5.978562 5.818511 4.709420 3.527065 35 H 6.793376 8.061471 8.385742 7.534707 6.162454 36 H 2.942631 4.261974 5.272394 5.281480 4.281286 37 H 1.084400 2.133406 3.385694 3.873386 3.401967 38 H 2.146858 1.083863 2.157565 3.408462 3.872989 39 H 3.873196 3.408572 2.157006 1.083982 2.147642 40 H 3.395674 3.872704 3.390759 2.142451 1.083568 41 H 8.239347 9.026732 8.651392 7.392869 6.419492 42 H 11.896467 12.887431 12.720132 11.530037 10.419657 43 H 11.021408 12.176224 12.282873 11.252865 9.998208 44 H 6.996893 8.149234 8.469595 7.717665 6.493502 45 H 5.341645 6.429125 6.724711 6.024328 4.851553 46 H 6.461710 7.448865 7.319257 6.159585 4.928099 47 H 6.817035 7.974609 8.117508 7.145021 5.828652 48 H 7.844170 8.946321 8.938187 7.824797 6.542706 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428897 1.384950 0.000000 30 C 2.443014 2.785969 2.380743 1.390395 0.000000 31 C 1.394880 2.378963 2.720508 2.394060 1.384308 32 H 5.560189 5.493292 6.270973 7.038454 7.091822 33 H 3.049530 3.542881 3.917689 3.899489 3.446027 34 H 3.196783 3.609133 4.993479 5.876980 5.634950 35 H 2.758418 4.040120 4.998657 5.055697 4.099468 36 H 7.296788 8.316170 9.604990 10.031189 9.209380 37 H 8.304628 9.118474 10.487288 11.129034 10.480094 38 H 10.013919 10.597577 11.981763 12.807445 12.337650 39 H 8.132123 8.174925 9.462279 10.593245 10.567479 40 H 5.898407 6.137840 7.480914 8.486481 8.320499 41 H 2.146027 1.081634 2.146001 3.402901 3.867497 42 H 3.908178 3.404864 2.147680 1.083161 2.162233 43 H 3.410118 3.868864 3.377281 2.162213 1.083387 44 H 2.752541 3.992742 4.928275 4.987515 4.058865 45 H 3.461351 4.469162 5.690075 6.121616 5.430927 46 H 3.332386 3.678420 4.770685 5.476144 5.248314 47 H 4.010195 4.743014 5.666760 5.989980 5.425555 48 H 2.668760 3.205881 3.956691 4.270957 3.875646 31 32 33 34 35 31 C 0.000000 32 H 6.400389 0.000000 33 H 2.984013 4.162694 0.000000 34 H 4.434794 5.024582 4.939208 0.000000 35 H 2.823826 7.125640 4.718254 3.491067 0.000000 36 H 7.845904 8.834823 8.538050 5.235770 5.212361 37 H 9.101432 8.414130 9.218504 5.622406 6.806254 38 H 10.990939 9.136375 10.836849 6.999280 8.928246 39 H 9.422658 7.413249 9.462647 4.996023 8.072212 40 H 7.124826 6.524256 7.562863 2.752511 5.623861 41 H 3.367016 5.155047 4.125688 3.169518 4.522615 42 H 3.386795 7.796965 4.661494 6.930391 6.062988 43 H 2.135598 7.884412 3.962104 6.556523 4.572164 44 H 2.821534 5.160973 2.696462 3.633620 2.562784 45 H 4.113796 4.605194 3.796819 2.539779 3.070229 46 H 4.258951 7.389593 6.179853 2.648067 3.061398 47 H 4.432709 8.586332 6.758256 3.889291 2.512526 48 H 3.076786 7.833440 5.640685 3.743059 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336610 0.000000 38 H 4.726912 2.457402 0.000000 39 H 6.291844 4.957326 4.303443 0.000000 40 H 4.747464 4.298084 4.956549 2.472127 0.000000 41 H 8.219347 8.790195 10.065175 7.333038 5.455576 42 H 11.095115 12.212105 13.878812 11.571698 9.507920 43 H 9.719362 11.123951 13.085610 11.529307 9.238719 44 H 5.985901 7.000253 8.945433 8.242357 6.075938 45 H 4.836290 5.447291 7.241135 6.598900 4.561242 46 H 5.816736 6.899193 8.475812 6.380842 4.040749 47 H 5.393036 7.007450 8.908441 7.556039 5.157839 48 H 6.714304 8.125865 9.936825 8.085847 5.700281 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950476 2.518512 0.000000 44 H 4.475550 5.984460 4.538667 0.000000 45 H 4.538529 7.176781 6.087460 1.771964 0.000000 46 H 3.518032 6.436026 6.082747 4.762089 4.411240 47 H 4.911888 6.909441 6.005985 4.907012 4.852953 48 H 3.563889 5.172198 4.573844 4.424165 4.756204 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319164 0.0729740 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4793838311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4369276840 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000698 -0.000314 0.000264 Rot= 1.000000 0.000009 0.000006 -0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2847 2398. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000310 0.000002487 0.000001067 2 9 0.000000289 0.000001922 0.000001166 3 9 -0.000001703 -0.000000430 -0.000000550 4 8 -0.000000302 -0.000000614 -0.000000233 5 7 0.000001284 -0.000000312 0.000000189 6 7 0.000001932 -0.000001167 -0.000000695 7 7 0.000001941 -0.000001722 0.000000431 8 7 -0.000000226 0.000000133 0.000000115 9 7 -0.000000105 -0.000003232 -0.000001782 10 6 0.000002500 -0.000001219 -0.000000778 11 6 0.000001976 -0.000000622 -0.000000549 12 6 0.000000338 0.000000436 0.000000825 13 6 -0.000000008 0.000000079 0.000000237 14 6 -0.000000717 0.000001338 0.000000673 15 6 -0.000002095 0.000001711 0.000000484 16 6 -0.000000602 0.000000567 0.000000657 17 6 -0.000000165 0.000000704 0.000001025 18 6 0.000000249 0.000001123 -0.000000059 19 6 -0.000000308 -0.000002295 -0.000002048 20 6 0.000000137 -0.000000295 -0.000000226 21 6 0.000000240 -0.000000175 -0.000000048 22 6 0.000000863 -0.000001244 -0.000000485 23 6 -0.000000111 -0.000001610 -0.000001141 24 6 -0.000000544 -0.000001730 -0.000000839 25 6 -0.000000645 -0.000001088 -0.000000855 26 6 -0.000000161 0.000000235 0.000000498 27 6 -0.000000601 -0.000000199 -0.000000368 28 6 -0.000000795 -0.000000039 -0.000000248 29 6 -0.000001051 0.000000753 0.000000012 30 6 -0.000000281 0.000001411 0.000000744 31 6 -0.000000443 0.000001776 0.000000415 32 1 0.000002313 -0.000002364 -0.000000989 33 1 0.000001784 0.000000001 0.000000539 34 1 -0.000000551 -0.000000050 -0.000000499 35 1 -0.000000288 0.000001677 0.000001224 36 1 0.000000455 0.000001364 0.000001177 37 1 0.000000891 0.000000063 0.000000181 38 1 0.000000924 -0.000001257 -0.000000567 39 1 -0.000001103 -0.000002201 -0.000001576 40 1 -0.000001015 -0.000000914 -0.000000906 41 1 -0.000001002 -0.000000558 -0.000000532 42 1 -0.000001068 0.000000815 0.000000425 43 1 -0.000000018 0.000001917 0.000001176 44 1 0.000001704 0.000000654 0.000000848 45 1 0.000001338 0.000000316 0.000000515 46 1 -0.000001697 0.000000606 0.000000105 47 1 -0.000001973 0.000001850 0.000000669 48 1 -0.000001887 0.000001396 0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003232 RMS 0.000001103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000881 RMS 0.000000159 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 DE= -1.71D-08 DEPred=-1.77D-08 R= 9.70D-01 Trust test= 9.70D-01 RLast= 1.97D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00028 0.00194 0.00352 0.00427 0.00673 Eigenvalues --- 0.00777 0.00860 0.01059 0.01378 0.01412 Eigenvalues --- 0.01590 0.01747 0.01824 0.01861 0.01958 Eigenvalues --- 0.01986 0.01992 0.02044 0.02156 0.02176 Eigenvalues --- 0.02202 0.02232 0.02247 0.02331 0.02392 Eigenvalues --- 0.02399 0.02514 0.02624 0.02738 0.02819 Eigenvalues --- 0.03168 0.03424 0.04063 0.04332 0.04639 Eigenvalues --- 0.04858 0.05050 0.05154 0.05407 0.05499 Eigenvalues --- 0.05585 0.05885 0.06409 0.06610 0.07702 Eigenvalues --- 0.07905 0.08284 0.08609 0.09309 0.10916 Eigenvalues --- 0.11614 0.12992 0.13815 0.14003 0.14359 Eigenvalues --- 0.14684 0.14974 0.15029 0.15240 0.15681 Eigenvalues --- 0.15814 0.15887 0.16001 0.16141 0.16569 Eigenvalues --- 0.17255 0.17837 0.18614 0.19221 0.19770 Eigenvalues --- 0.20136 0.21019 0.21408 0.21929 0.22034 Eigenvalues --- 0.22539 0.22597 0.22957 0.23450 0.23758 Eigenvalues --- 0.24579 0.24769 0.26197 0.26738 0.27115 Eigenvalues --- 0.27604 0.29076 0.29395 0.29803 0.31251 Eigenvalues --- 0.31351 0.32494 0.33621 0.33744 0.34257 Eigenvalues --- 0.34369 0.34415 0.34498 0.34743 0.35332 Eigenvalues --- 0.35404 0.35475 0.35534 0.35588 0.35696 Eigenvalues --- 0.35886 0.36213 0.36397 0.36621 0.37288 Eigenvalues --- 0.37555 0.38609 0.39073 0.40096 0.40552 Eigenvalues --- 0.42047 0.42129 0.42689 0.43576 0.43916 Eigenvalues --- 0.44928 0.45238 0.45922 0.46794 0.47663 Eigenvalues --- 0.48418 0.48613 0.49241 0.49505 0.49913 Eigenvalues --- 0.50546 0.51559 0.54019 0.58640 0.59576 Eigenvalues --- 0.62169 0.66495 1.27457 En-DIIS/RFO-DIIS IScMMF= 0 using points: 198 197 196 195 194 RFO step: Lambda=-2.18922937D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.65203 0.02672 0.03787 0.05116 0.23222 Iteration 1 RMS(Cart)= 0.00056311 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 -0.00004 -0.00004 3.27538 R2 3.24658 0.00000 0.00000 0.00002 0.00002 3.24660 R3 2.55988 0.00000 0.00000 -0.00001 -0.00001 2.55987 R4 2.54143 0.00000 0.00000 -0.00001 -0.00001 2.54142 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 -0.00001 -0.00001 1.84107 R7 2.55558 0.00000 0.00000 0.00002 0.00002 2.55560 R8 2.54015 0.00000 0.00000 -0.00001 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00003 0.00003 2.73568 R10 2.49454 0.00000 0.00000 0.00002 0.00002 2.49456 R11 2.56897 0.00000 0.00000 -0.00004 -0.00004 2.56893 R12 2.49727 0.00000 0.00000 -0.00001 -0.00001 2.49726 R13 2.46221 0.00000 0.00000 0.00001 0.00001 2.46222 R14 2.60716 0.00000 0.00000 -0.00003 -0.00003 2.60712 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 -0.00002 -0.00002 2.04178 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 -0.00002 -0.00002 2.06048 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00004 0.00004 2.95527 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90171 0.00000 0.00000 -0.00002 -0.00002 2.90168 R24 2.84683 0.00000 0.00000 -0.00001 -0.00001 2.84682 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00003 0.00003 2.06366 R27 2.06424 0.00000 0.00000 0.00001 0.00001 2.06425 R28 2.06411 0.00000 0.00000 -0.00001 -0.00001 2.06409 R29 2.58135 0.00000 0.00000 0.00002 0.00003 2.58138 R30 2.04048 0.00000 0.00000 0.00001 0.00001 2.04049 R31 2.78674 0.00000 0.00000 0.00002 0.00002 2.78676 R32 2.71260 0.00000 0.00000 -0.00002 -0.00002 2.71257 R33 2.64608 0.00000 0.00000 0.00001 0.00000 2.64608 R34 2.64535 0.00000 0.00000 -0.00002 -0.00002 2.64533 R35 2.61841 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04922 0.00000 0.00000 -0.00001 -0.00001 2.04921 R37 2.64502 0.00000 0.00000 -0.00003 -0.00003 2.64499 R38 2.04820 0.00000 0.00000 -0.00001 -0.00001 2.04820 R39 2.64399 0.00000 0.00000 -0.00005 -0.00005 2.64394 R40 2.61939 0.00000 0.00000 0.00001 0.00001 2.61940 R41 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04842 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00004 0.00005 2.63599 R45 2.61786 0.00000 0.00000 0.00001 0.00001 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00001 0.00001 2.62747 R49 2.04688 0.00000 0.00000 -0.00001 -0.00001 2.04687 R50 2.61596 0.00000 0.00000 -0.00001 -0.00001 2.61595 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 -0.00006 -0.00006 1.86062 A3 1.91280 0.00000 0.00000 -0.00004 -0.00003 1.91276 A4 2.11294 0.00000 0.00000 0.00008 0.00007 2.11301 A5 2.25557 0.00000 0.00000 -0.00002 -0.00002 2.25555 A6 1.78836 0.00000 0.00000 0.00004 0.00003 1.78840 A7 1.78571 0.00000 0.00000 0.00004 0.00004 1.78575 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00895 0.00000 0.00000 -0.00005 -0.00004 2.00891 A10 2.12276 0.00000 0.00000 0.00003 0.00002 2.12279 A11 2.15145 0.00000 0.00000 0.00002 0.00002 2.15147 A12 1.92894 0.00000 0.00000 0.00001 0.00000 1.92894 A13 2.14437 0.00000 0.00000 -0.00001 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00005 0.00005 1.95454 A16 1.90068 0.00000 0.00000 -0.00008 -0.00009 1.90060 A17 1.86025 0.00000 0.00000 0.00000 0.00001 1.86025 A18 1.93132 0.00000 0.00000 -0.00007 -0.00007 1.93125 A19 1.91787 0.00000 0.00000 0.00008 0.00008 1.91795 A20 1.89710 0.00000 0.00000 0.00003 0.00003 1.89713 A21 1.91356 0.00000 0.00000 0.00001 0.00001 1.91357 A22 1.92945 0.00000 0.00000 -0.00001 -0.00001 1.92944 A23 1.86962 0.00000 0.00000 0.00003 0.00003 1.86965 A24 1.91502 0.00000 0.00000 -0.00001 -0.00001 1.91501 A25 1.90809 0.00000 -0.00001 0.00004 0.00003 1.90812 A26 1.92753 0.00000 0.00001 -0.00006 -0.00005 1.92749 A27 1.94411 0.00000 0.00000 -0.00002 -0.00002 1.94409 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 -0.00001 0.00000 1.88489 A30 1.91484 0.00000 0.00000 -0.00001 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00002 0.00002 1.90225 A32 1.88994 0.00000 0.00000 0.00002 0.00001 1.88995 A33 1.92283 0.00000 0.00000 -0.00001 -0.00001 1.92283 A34 1.92533 0.00000 0.00000 0.00004 0.00004 1.92536 A35 1.92876 0.00000 0.00000 0.00001 0.00001 1.92877 A36 1.89867 0.00000 0.00000 -0.00001 -0.00001 1.89866 A37 1.89666 0.00000 0.00000 -0.00002 -0.00002 1.89664 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00001 0.00001 1.98478 A40 2.14636 0.00000 0.00000 0.00004 0.00004 2.14639 A41 2.15196 0.00000 0.00000 -0.00004 -0.00005 2.15192 A42 1.92595 0.00000 0.00000 -0.00002 -0.00002 1.92593 A43 2.10974 0.00000 0.00000 0.00002 0.00002 2.10977 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 0.00000 0.00001 0.00001 1.99295 A46 2.08175 0.00000 0.00000 0.00001 0.00001 2.08176 A47 2.20844 0.00000 0.00000 -0.00002 -0.00002 2.20842 A48 2.11337 0.00000 0.00000 0.00001 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 -0.00001 -0.00001 2.07938 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00003 0.00003 2.09926 A56 2.09597 0.00000 0.00000 -0.00003 -0.00003 2.09594 A57 2.09185 0.00000 0.00000 -0.00002 -0.00003 2.09182 A58 2.09287 0.00000 0.00000 0.00003 0.00003 2.09290 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00001 0.00001 2.08791 A61 2.09570 0.00000 0.00000 -0.00002 -0.00002 2.09568 A62 2.09958 0.00000 0.00000 0.00001 0.00001 2.09959 A63 2.10633 0.00000 0.00000 -0.00001 -0.00001 2.10632 A64 2.08525 0.00000 0.00000 -0.00001 -0.00001 2.08524 A65 2.09159 0.00000 0.00000 0.00002 0.00002 2.09160 A66 2.09923 0.00000 0.00000 0.00001 0.00001 2.09924 A67 2.13976 0.00000 0.00000 -0.00002 -0.00002 2.13974 A68 2.04378 0.00000 0.00000 0.00001 0.00001 2.04379 A69 2.09304 0.00000 0.00000 -0.00001 -0.00001 2.09303 A70 2.08883 0.00000 0.00000 -0.00001 -0.00001 2.08882 A71 2.10131 0.00000 0.00000 0.00002 0.00002 2.10132 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 -0.00001 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00001 0.00001 2.10254 A77 2.11864 0.00000 0.00000 -0.00001 -0.00001 2.11863 A78 2.08163 0.00000 0.00000 0.00001 0.00001 2.08164 A79 2.11829 0.00000 0.00000 -0.00001 -0.00001 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00002 0.00002 2.05171 A83 2.14768 0.00000 0.00000 -0.00002 -0.00002 2.14766 A84 3.14149 0.00000 0.00000 -0.00015 -0.00015 3.14134 A85 3.14190 0.00000 0.00002 0.00019 0.00021 3.14211 D1 0.00026 0.00000 0.00001 -0.00015 -0.00014 0.00011 D2 3.12762 0.00000 0.00002 -0.00002 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00020 0.00019 0.00826 D4 -3.11308 0.00000 0.00000 0.00007 0.00007 -3.11301 D5 1.26406 0.00000 0.00000 0.00000 -0.00001 1.26405 D6 -0.84941 0.00000 0.00000 0.00001 0.00001 -0.84940 D7 -2.95042 0.00000 -0.00001 0.00007 0.00005 -2.95037 D8 0.00509 0.00000 0.00000 0.00005 0.00005 0.00514 D9 3.08664 0.00000 0.00000 0.00037 0.00038 3.08701 D10 -0.00610 0.00000 0.00001 -0.00009 -0.00008 -0.00618 D11 -3.14020 0.00000 0.00000 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-3.13636 D30 0.95244 0.00000 0.00001 0.00031 0.00032 0.95276 D31 3.07459 0.00000 0.00001 0.00030 0.00031 3.07490 D32 -1.09229 0.00000 0.00001 0.00025 0.00026 -1.09202 D33 3.07658 0.00000 0.00001 0.00019 0.00019 3.07677 D34 -1.08445 0.00000 0.00001 0.00017 0.00018 -1.08427 D35 1.03185 0.00000 0.00001 0.00012 0.00013 1.03199 D36 -1.11145 0.00000 0.00001 0.00023 0.00023 -1.11121 D37 1.01071 0.00000 0.00001 0.00021 0.00022 1.01093 D38 3.12701 0.00000 0.00001 0.00016 0.00017 3.12718 D39 -1.04222 0.00000 0.00001 0.00006 0.00007 -1.04216 D40 1.08957 0.00000 0.00001 0.00004 0.00004 1.08961 D41 -3.13050 0.00000 0.00000 0.00005 0.00006 -3.13044 D42 3.12836 0.00000 0.00001 0.00006 0.00007 3.12843 D43 -1.02303 0.00000 0.00001 0.00003 0.00004 -1.02299 D44 1.04009 0.00000 0.00001 0.00005 0.00006 1.04015 D45 1.02380 0.00000 0.00001 0.00005 0.00007 1.02387 D46 -3.12759 0.00000 0.00001 0.00003 0.00004 -3.12755 D47 -1.06447 0.00000 0.00001 0.00005 0.00006 -1.06441 D48 -0.02883 0.00000 -0.00002 0.00002 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1.36119 D67 0.30965 0.00000 -0.00002 -0.00036 -0.00037 0.30928 D68 -2.84752 0.00000 -0.00001 -0.00021 -0.00022 -2.84774 D69 -0.01465 0.00000 0.00000 -0.00021 -0.00021 -0.01486 D70 3.13764 0.00000 0.00001 -0.00004 -0.00003 3.13761 D71 3.10443 0.00000 -0.00001 -0.00006 -0.00007 3.10436 D72 -0.02645 0.00000 0.00000 0.00010 0.00010 -0.02635 D73 2.83197 0.00000 0.00001 0.00063 0.00064 2.83261 D74 -0.30742 0.00000 0.00000 0.00050 0.00050 -0.30692 D75 -0.32082 0.00000 -0.00001 0.00046 0.00046 -0.32037 D76 2.82298 0.00000 -0.00001 0.00033 0.00031 2.82329 D77 3.13257 0.00000 -0.00002 -0.00014 -0.00016 3.13242 D78 -0.02757 0.00000 -0.00001 -0.00010 -0.00011 -0.02768 D79 -0.01122 0.00000 -0.00001 0.00000 -0.00001 -0.01123 D80 3.11182 0.00000 0.00000 0.00003 0.00003 3.11186 D81 -3.13621 0.00000 0.00001 0.00014 0.00016 -3.13606 D82 -0.00112 0.00000 0.00001 0.00005 0.00006 -0.00106 D83 0.00755 0.00000 0.00001 0.00001 0.00002 0.00756 D84 -3.14054 0.00000 0.00001 -0.00009 -0.00008 -3.14062 D85 0.00728 0.00000 0.00001 -0.00002 -0.00001 0.00726 D86 3.13920 0.00000 0.00001 0.00008 0.00009 3.13929 D87 -3.11601 0.00000 0.00000 -0.00005 -0.00006 -3.11607 D88 0.01591 0.00000 0.00000 0.00004 0.00004 0.01595 D89 3.13799 0.00000 0.00001 0.00023 0.00024 3.13823 D90 0.00041 0.00000 0.00000 0.00003 0.00003 0.00045 D91 0.00604 0.00000 0.00000 0.00014 0.00014 0.00619 D92 -3.13153 0.00000 0.00000 -0.00006 -0.00007 -3.13160 D93 3.14159 0.00000 -0.00001 -0.00023 -0.00024 3.14135 D94 0.00315 0.00000 -0.00001 -0.00018 -0.00019 0.00297 D95 -0.00402 0.00000 0.00000 -0.00003 -0.00003 -0.00405 D96 3.14073 0.00000 0.00000 0.00002 0.00002 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13509 0.00000 0.00000 0.00010 0.00010 -3.13498 D99 3.13841 0.00000 0.00000 -0.00005 -0.00005 3.13837 D100 0.00334 0.00000 0.00000 0.00005 0.00005 0.00339 D101 -3.10964 0.00000 0.00001 -0.00007 -0.00007 -3.10971 D102 0.02718 0.00000 0.00000 -0.00012 -0.00011 0.02707 D103 0.00175 0.00000 -0.00001 -0.00008 -0.00008 0.00167 D104 3.13857 0.00000 -0.00001 -0.00012 -0.00013 3.13844 D105 -0.02217 0.00000 -0.00001 0.00008 0.00007 -0.02209 D106 3.10870 0.00000 0.00000 0.00008 0.00007 3.10877 D107 -3.13280 0.00000 0.00001 0.00009 0.00009 -3.13271 D108 -0.00194 0.00000 0.00001 0.00008 0.00009 -0.00185 D109 3.13918 0.00000 0.00000 -0.00004 -0.00004 3.13914 D110 -0.00042 0.00000 0.00000 0.00001 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00005 0.00005 -3.13716 D113 -3.14043 0.00000 0.00000 0.00012 0.00012 -3.14031 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00084 0.00000 0.00001 0.00007 0.00008 -0.00076 D116 3.14021 0.00000 0.00001 -0.00005 -0.00005 3.14016 D117 0.00069 0.00000 0.00000 -0.00007 -0.00007 0.00062 D118 3.14116 0.00000 0.00000 -0.00012 -0.00012 3.14104 D119 -3.14035 0.00000 0.00000 0.00006 0.00005 -3.14030 D120 0.00012 0.00000 0.00000 0.00000 0.00001 0.00013 D121 3.13177 0.00000 0.00000 -0.00001 -0.00001 3.13175 D122 0.00072 0.00000 -0.00001 -0.00001 -0.00001 0.00071 D123 -0.00873 0.00000 -0.00001 0.00004 0.00003 -0.00870 D124 -3.13978 0.00000 -0.00001 0.00005 0.00003 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.003382 0.000006 NO RMS Displacement 0.000563 0.000004 NO Predicted change in Energy=-8.800658D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992633 7.928343 6.677454 2 9 0 -2.006963 10.812330 2.835728 3 9 0 2.411802 9.469248 -0.000404 4 8 0 1.073151 8.393445 4.471124 5 7 0 1.117319 11.169880 5.084197 6 7 0 2.151917 10.907018 5.914496 7 7 0 2.699255 12.551654 4.462340 8 7 0 -0.511275 7.358213 6.486287 9 7 0 3.788870 4.280262 11.978704 10 6 0 3.071381 11.760175 5.503063 11 6 0 1.463861 12.145675 4.227126 12 6 0 -0.104717 10.396169 5.145213 13 6 0 -0.064321 9.169016 4.193381 14 6 0 -1.365034 8.319408 4.372189 15 6 0 -1.373487 7.104106 3.433711 16 6 0 -1.499232 7.859427 5.800429 17 6 0 -2.209061 7.236173 8.040736 18 6 0 -0.890779 7.007416 7.765466 19 6 0 2.997375 4.743225 11.268448 20 6 0 0.109803 6.429153 8.681519 21 6 0 -0.108458 6.398205 10.064305 22 6 0 0.832629 5.843059 10.916399 23 6 0 2.017347 5.315731 10.389673 24 6 0 2.251306 5.348940 9.010658 25 6 0 1.300772 5.902914 8.167480 26 6 0 0.062492 9.652293 2.751261 27 6 0 1.187962 9.325348 1.996969 28 6 0 1.313085 9.799447 0.701335 29 6 0 0.352662 10.599932 0.105596 30 6 0 -0.775782 10.932342 0.846763 31 6 0 -0.899308 10.457640 2.141249 32 1 0 4.042435 11.817789 5.974170 33 1 0 0.794276 12.524964 3.468705 34 1 0 0.904988 7.946791 5.320468 35 1 0 -2.219648 8.956949 4.135777 36 1 0 -2.757537 7.022715 8.946019 37 1 0 -1.011687 6.825205 10.485925 38 1 0 0.657904 5.824487 11.985920 39 1 0 3.170061 4.940517 8.605585 40 1 0 1.475703 5.924868 7.098350 41 1 0 1.961372 8.705471 2.430010 42 1 0 0.485070 10.953414 -0.909661 43 1 0 -1.559125 11.555630 0.432501 44 1 0 -0.946102 11.045093 4.900555 45 1 0 -0.210003 10.061581 6.177566 46 1 0 -0.494191 6.482348 3.614867 47 1 0 -2.269989 6.502604 3.600200 48 1 0 -1.364829 7.426395 2.390106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903854 0.000000 3 F 8.727892 5.419687 0.000000 4 O 4.649173 4.244129 4.789979 0.000000 5 N 5.471538 3.865824 5.515524 2.843660 0.000000 6 N 5.993414 5.175332 6.092681 3.092751 1.352363 7 N 7.660244 5.274430 5.431385 4.464863 2.190555 8 N 2.553180 5.243528 7.421456 2.764596 4.375726 9 N 9.348825 12.643323 13.127106 8.980933 10.106346 10 C 7.268727 5.814006 5.997628 4.048789 2.083808 11 C 6.606840 3.969940 5.092531 3.780400 1.344187 12 C 4.096094 3.020836 5.802536 2.419230 1.447661 13 C 4.035456 2.884019 4.879463 1.404454 2.488631 14 C 2.848904 2.997907 5.891196 2.441314 3.846325 15 C 3.717912 3.809174 5.631648 2.953753 5.045665 16 C 1.733254 4.215077 7.178954 2.944381 4.280002 17 C 1.718029 6.318375 9.539336 4.985411 5.939695 18 C 2.539620 6.326576 8.790700 4.078086 5.343011 19 C 8.191605 11.532051 12.233773 7.951752 9.114903 20 C 3.986096 7.606985 9.482467 4.744883 6.035753 21 C 4.704312 8.679928 10.820416 6.054821 7.005204 22 C 6.078627 9.902232 11.611186 6.935698 7.903838 23 C 6.760637 10.172009 11.196473 6.737437 7.951678 24 C 6.292540 9.279615 9.909689 5.591461 7.112409 25 C 4.975527 7.966873 8.981507 4.462915 6.105835 26 C 5.265053 2.373914 3.622764 2.358825 2.976293 27 C 6.429302 3.622455 2.346912 2.646330 3.596980 28 C 7.599621 4.074835 1.344860 4.030597 4.596291 29 C 7.843322 3.614770 2.351540 4.944241 5.069123 30 C 6.923540 2.342262 3.608189 4.795888 4.647161 31 C 5.599688 1.354623 4.065348 3.685080 3.637996 32 H 8.069361 6.888830 6.623454 4.775137 3.125403 33 H 6.765033 3.343758 4.897806 4.260524 2.133172 34 H 4.127130 4.781706 5.735856 0.974250 3.238705 35 H 2.848799 2.275479 6.230632 3.357457 4.114841 36 H 2.453940 7.229122 10.618196 6.047955 6.864922 37 H 4.432326 8.684081 11.343471 6.556200 7.251726 38 H 6.777348 10.756678 12.650392 7.952619 8.741743 39 H 7.115026 9.724763 9.754354 5.780442 7.444386 40 H 4.914987 7.361128 7.989444 3.627428 5.629867 41 H 6.571672 4.511225 2.587114 2.247764 3.718930 42 H 8.877487 4.500897 2.596496 5.987664 6.030997 43 H 7.362852 2.555103 4.506513 5.765307 5.380560 44 H 4.130350 2.333049 6.146398 3.360511 2.075332 45 H 3.541698 3.867890 6.737362 2.709448 2.045865 46 H 4.208628 4.652341 5.516933 2.615727 5.169995 47 H 3.467627 4.384900 6.609425 3.938321 5.954794 48 H 4.613355 3.474978 4.914339 3.348069 5.237639 6 7 8 9 10 6 N 0.000000 7 N 2.261230 0.000000 8 N 4.473651 6.432395 0.000000 9 N 9.130615 11.229377 7.624413 0.000000 10 C 1.320063 1.359420 5.760158 9.919567 0.000000 11 C 2.203385 1.321493 5.650201 11.285271 2.088240 12 C 2.438270 3.602040 3.345586 9.962978 3.475078 13 C 3.300696 4.376292 2.955705 9.967861 4.273406 14 C 4.630700 5.868431 2.474310 10.036757 5.727087 15 C 5.748470 6.879033 3.182169 10.375015 6.761512 16 C 4.757280 6.436985 1.302949 8.885130 6.016208 17 C 6.083924 8.071607 2.305143 7.760166 7.401989 18 C 5.281192 7.384955 1.379631 6.862059 6.588315 19 C 8.208042 10.362603 6.482118 1.159855 9.081999 20 C 5.646054 7.873485 2.463318 5.387457 6.877014 21 C 6.531432 8.782380 3.726405 4.831125 7.724443 22 C 7.239009 9.494442 4.871106 3.508587 8.326373 23 C 7.162948 9.378532 5.079576 2.595286 8.156029 24 C 6.363044 8.530355 4.247527 3.509340 7.353888 25 C 5.553507 7.738835 2.868418 4.832086 6.673955 26 C 3.993255 4.276285 4.420682 11.308860 4.590097 27 C 4.333348 4.332564 5.187581 11.482711 4.665656 28 C 5.395127 4.862229 6.538622 12.797264 5.476554 29 C 6.088919 5.319486 7.208907 13.882235 6.153880 30 C 5.852690 5.269768 6.681961 13.747958 6.096483 31 C 4.873326 4.766762 5.351296 12.526553 5.363279 32 H 2.099315 2.151353 6.394244 9.640178 1.080836 33 H 3.231536 2.148713 6.124180 12.221407 3.147812 34 H 3.266596 5.016029 1.926489 8.129718 4.389589 35 H 5.106583 6.101161 3.316533 10.930928 6.141868 36 H 6.955622 8.969344 3.347915 7.718398 8.262793 37 H 6.896923 9.102026 4.065909 5.634756 8.115065 38 H 8.057691 10.296900 5.827973 3.491079 9.115080 39 H 6.624025 8.678568 4.887629 3.492391 7.492870 40 H 5.165326 7.236016 2.525309 5.645647 6.256351 41 H 4.126107 4.412251 4.937861 10.681750 4.472917 42 H 7.024930 6.026224 8.283611 14.884757 6.961529 43 H 6.651676 5.946887 7.440741 14.657654 6.869790 44 H 3.262646 3.968676 4.036918 10.875803 4.124867 45 H 2.522426 4.195980 2.737568 9.114156 3.756016 46 H 5.645165 6.910339 3.002080 9.651299 6.643346 47 H 6.656432 7.875766 3.486351 10.575817 7.732605 48 H 6.074830 6.861430 4.184722 11.331372 6.939172 11 12 13 14 15 11 C 0.000000 12 C 2.522715 0.000000 13 C 3.346189 1.553551 0.000000 14 C 4.760673 2.549294 1.563861 0.000000 15 C 5.839304 3.921313 2.560248 1.535504 0.000000 16 C 5.443080 2.968002 2.521229 1.506472 2.487504 17 C 7.220609 4.774714 4.810191 3.917144 4.684048 18 C 6.668275 4.355143 4.256212 3.668865 4.359640 19 C 10.330931 8.892286 8.889217 8.909437 9.276923 20 C 7.372498 5.318713 5.261232 4.931383 5.495017 21 C 8.341358 6.338864 6.492079 6.137604 6.787001 22 C 9.212372 7.410535 7.554170 7.334079 7.902393 23 C 9.215827 7.603840 7.587832 7.528127 7.942384 24 C 8.348524 6.779899 6.569724 6.589157 6.879104 25 C 7.384108 5.594537 5.322064 5.229742 5.568043 26 C 3.218535 2.512433 1.526220 2.538074 3.003503 27 C 3.606101 3.567788 2.533155 3.629238 3.682277 28 C 4.237773 4.702583 3.806451 4.778912 4.684913 29 C 4.539944 5.064430 4.351020 5.133721 5.126084 30 C 4.232616 4.383433 3.849072 4.427559 4.658857 31 C 3.575600 3.107885 2.563006 3.125065 3.625120 32 H 3.131886 4.461731 5.201216 6.636696 7.616098 33 H 1.080466 2.854931 3.539030 4.813066 5.838332 34 H 4.374742 2.655122 1.924505 2.488187 3.075942 35 H 4.872839 2.750136 2.166501 1.092115 2.154510 36 H 8.144500 5.732694 5.869207 4.953827 5.683992 37 H 8.579528 6.488265 6.781376 6.303591 7.066995 38 H 10.040212 8.262999 8.510649 8.263523 8.882807 39 H 8.602111 7.243099 6.914403 7.064391 7.216178 40 H 6.851460 5.128841 4.618984 4.608206 4.789370 41 H 3.913074 3.807822 2.725396 3.871186 3.833154 42 H 5.363403 6.108998 5.433869 6.185371 6.093955 43 H 4.887308 5.066488 4.698360 5.102151 5.371945 44 H 2.733626 1.090362 2.190274 2.807852 4.226780 45 H 3.309000 1.090315 2.180571 2.762001 4.198702 46 H 6.023463 4.220384 2.781663 2.169491 1.092044 47 H 6.795508 4.715434 3.510925 2.171564 1.092355 48 H 5.800667 4.242411 2.824863 2.173965 1.092271 16 17 18 19 20 16 C 0.000000 17 C 2.431313 0.000000 18 C 2.226547 1.366005 0.000000 19 C 7.734948 6.613614 5.702208 0.000000 20 C 3.596577 2.537521 1.474688 4.227602 0.000000 21 C 4.716998 3.034725 2.503562 3.719559 1.400247 22 C 5.972979 4.411586 3.775479 2.453507 2.420883 23 C 6.316478 5.202704 4.266785 1.435431 2.792171 24 C 5.538471 4.939359 3.764803 2.453798 2.420997 25 C 4.155827 3.756670 2.486852 3.720126 1.399846 26 C 3.866623 6.243087 5.748596 10.259384 6.749729 27 C 4.882237 7.240962 6.555115 10.499054 7.364345 28 C 6.137879 8.534793 7.909134 11.834951 8.745863 29 C 6.585666 8.991315 8.551370 12.880403 9.539436 30 C 5.874095 8.213965 7.955296 12.694621 9.080000 31 C 4.527716 6.848157 6.598177 11.451831 7.747397 32 H 6.812407 8.021415 7.119342 8.897808 7.199496 33 H 5.697749 7.608864 7.193393 11.235884 8.049898 34 H 2.453216 4.195490 3.175724 7.072438 3.772561 35 H 2.120051 4.267305 4.329113 9.790189 5.699112 36 H 3.489722 1.079781 2.208784 6.611260 2.940054 37 H 4.822986 2.753461 2.729233 4.584710 2.161129 38 H 6.859630 5.077088 4.648653 2.675261 3.403689 39 H 6.179906 5.875716 4.633388 2.675739 3.403965 40 H 3.778540 4.023071 2.686484 4.593635 2.150910 41 H 4.904212 7.143640 6.283729 9.741184 6.905889 42 H 7.650850 10.059116 9.629210 13.899080 10.611338 43 H 6.517680 8.772991 8.654786 13.586327 9.854562 44 H 3.356217 5.095456 4.951122 9.788494 6.059500 45 H 2.579501 3.930721 3.508961 8.030521 4.423415 46 H 2.771847 4.805970 4.202434 8.590279 5.102804 47 H 2.697414 4.501133 4.416617 9.467976 5.611472 48 H 3.440332 5.716514 5.412464 10.249546 6.538419 21 22 23 24 25 21 C 0.000000 22 C 1.385604 0.000000 23 C 2.407626 1.399668 0.000000 24 C 2.789196 2.426653 1.399115 0.000000 25 C 2.414371 2.789139 2.407573 1.386128 0.000000 26 C 8.006181 9.042835 8.998476 7.905049 6.702731 27 C 8.679330 9.581693 9.338222 8.132303 7.056981 28 C 10.062526 10.965007 10.698766 9.472704 8.421784 29 C 10.818643 11.820816 11.681447 10.510847 9.378426 30 C 10.294018 11.396727 11.419941 10.343444 9.121411 31 C 8.937520 10.064653 10.148035 9.122169 7.867741 32 H 7.958078 8.392013 8.116306 7.367117 6.878450 33 H 9.047322 10.005872 10.068205 9.183218 8.135513 34 H 5.092071 5.978744 5.818648 4.709449 3.526976 35 H 6.793507 8.061610 8.385810 7.534695 6.162395 36 H 2.942481 4.261840 5.272328 5.281497 4.281349 37 H 1.084396 2.133406 3.385679 3.873357 3.401951 38 H 2.146874 1.083858 2.157527 3.408410 3.872972 39 H 3.873165 3.408523 2.156967 1.083976 2.147646 40 H 3.395660 3.872692 3.390758 2.142470 1.083570 41 H 8.239547 9.026975 8.651573 7.392922 6.419446 42 H 11.896643 12.887677 12.720310 11.530067 10.419568 43 H 11.021575 12.176456 12.283028 11.252874 9.998105 44 H 6.997109 8.149566 8.469831 7.717676 6.493323 45 H 5.342039 6.429585 6.725030 6.024404 4.851465 46 H 6.461511 7.448592 7.318936 6.159297 4.927873 47 H 6.816728 7.974210 8.117073 7.144656 5.828380 48 H 7.844041 8.946142 8.937958 7.824575 6.542513 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405791 1.385313 0.000000 29 C 2.825201 2.428906 1.384952 0.000000 30 C 2.443020 2.785982 2.380749 1.390399 0.000000 31 C 1.394905 2.378991 2.720525 2.394068 1.384304 32 H 5.560257 5.493487 6.271032 7.038306 7.091511 33 H 3.049996 3.543802 3.918665 3.900162 3.446173 34 H 3.196773 3.609174 4.993522 5.876998 5.634940 35 H 2.758361 4.040052 4.998539 5.055545 4.099335 36 H 7.296731 8.316151 9.604948 10.031097 9.209262 37 H 8.304897 9.118746 10.487558 11.129296 10.480347 38 H 10.014267 10.597930 11.982129 12.807816 12.338009 39 H 8.132092 8.174916 9.462279 10.593230 10.567449 40 H 5.898139 6.137601 7.480682 8.486227 8.320236 41 H 2.146024 1.081636 2.146014 3.402915 3.867511 42 H 3.908175 3.404872 2.147686 1.083156 2.162225 43 H 3.410129 3.868876 3.377283 2.162211 1.083386 44 H 2.752566 3.992814 4.928388 4.987643 4.058935 45 H 3.461407 4.469198 5.690133 6.121702 5.431003 46 H 3.332305 3.678298 4.770541 5.476006 5.248251 47 H 4.010201 4.742959 5.666658 5.989880 5.425556 48 H 2.668764 3.205826 3.956583 4.270843 3.875636 31 32 33 34 35 31 C 0.000000 32 H 6.400165 0.000000 33 H 2.983989 4.162690 0.000000 34 H 4.434781 5.025488 4.939732 0.000000 35 H 2.823741 7.125853 4.717993 3.491026 0.000000 36 H 7.845803 8.835397 8.537628 5.235707 5.212391 37 H 9.101694 8.415817 9.219009 5.622592 6.806459 38 H 10.991295 9.138701 10.837801 6.999534 8.928459 39 H 9.422635 7.415002 9.463388 4.996022 8.072166 40 H 7.124574 6.525213 7.563063 2.752227 5.623698 41 H 3.367042 5.155425 4.126684 3.169588 4.522589 42 H 3.386790 7.796737 4.662130 6.930412 6.062822 43 H 2.135593 7.883926 3.961898 6.556507 4.572055 44 H 2.821535 5.160931 2.696132 3.633502 2.562646 45 H 4.113862 4.605308 3.796677 2.539717 3.070471 46 H 4.258945 7.390143 6.180187 2.647899 3.061404 47 H 4.432789 8.586829 6.758390 3.889149 2.512606 48 H 3.076863 7.833796 5.640967 3.742981 2.474000 36 37 38 39 40 36 H 0.000000 37 H 2.336303 0.000000 38 H 4.726731 2.457429 0.000000 39 H 6.291888 4.957292 4.303371 0.000000 40 H 4.747576 4.298068 4.956533 2.472155 0.000000 41 H 8.219376 8.790463 10.065511 7.333044 5.455366 42 H 11.095013 12.212361 13.879184 11.571690 9.507674 43 H 9.719234 11.124205 13.085974 11.529276 9.238463 44 H 5.985533 7.000579 8.945947 8.242323 6.075537 45 H 4.836214 5.447824 7.241768 6.598894 4.560904 46 H 5.816865 6.899043 8.475532 6.380537 4.040535 47 H 5.393144 7.007183 8.908014 7.555670 5.157620 48 H 6.714357 8.125788 9.936660 8.085605 5.700068 41 42 43 44 45 41 H 0.000000 42 H 4.287903 0.000000 43 H 4.950490 2.518491 0.000000 44 H 4.475581 5.984586 4.538717 0.000000 45 H 4.538511 7.176857 6.087535 1.771975 0.000000 46 H 3.517947 6.435894 6.082740 4.761917 4.411247 47 H 4.911862 6.909335 6.006057 4.906915 4.853111 48 H 3.563881 5.172084 4.573899 4.424100 4.756331 46 47 48 46 H 0.000000 47 H 1.775974 0.000000 48 H 1.774620 1.771167 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319203 0.0729652 0.0655452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4492876865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4068323417 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.001069 0.000087 -0.000034 Rot= 1.000000 -0.000001 -0.000009 0.000027 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1639 136. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3661 3565. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728020 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008730 -0.000014173 0.000004724 2 9 -0.000004678 0.000002708 0.000001572 3 9 0.000000644 -0.000003969 -0.000003030 4 8 -0.000003096 0.000007708 -0.000004313 5 7 0.000019834 -0.000001546 0.000002215 6 7 -0.000003035 -0.000007048 0.000013642 7 7 0.000012062 0.000009359 -0.000024083 8 7 0.000000655 0.000009749 -0.000003870 9 7 0.000006258 0.000001188 -0.000005264 10 6 -0.000019811 -0.000020114 -0.000000928 11 6 -0.000004378 0.000009847 0.000015803 12 6 0.000015652 0.000005132 -0.000011084 13 6 -0.000004135 -0.000002452 0.000003272 14 6 0.000001142 0.000004672 0.000001951 15 6 0.000004369 -0.000011823 -0.000000391 16 6 0.000014633 0.000012707 0.000001856 17 6 0.000012373 0.000016925 0.000000834 18 6 -0.000012063 -0.000019155 0.000010117 19 6 -0.000000911 -0.000009134 0.000010072 20 6 -0.000011032 -0.000003336 -0.000000164 21 6 0.000005765 0.000002707 0.000002993 22 6 -0.000015842 0.000004005 0.000001090 23 6 0.000003257 -0.000007076 0.000000360 24 6 0.000001514 0.000001006 -0.000021168 25 6 0.000005786 -0.000006503 -0.000002065 26 6 -0.000007613 0.000015427 -0.000000245 27 6 -0.000005266 0.000002399 0.000002463 28 6 -0.000003656 0.000003644 -0.000000215 29 6 0.000000451 0.000004280 0.000010936 30 6 -0.000000035 0.000002376 -0.000001805 31 6 0.000019621 -0.000015138 0.000004519 32 1 -0.000000164 -0.000003214 -0.000000090 33 1 -0.000001487 0.000000525 -0.000008792 34 1 0.000003767 -0.000007626 0.000003609 35 1 -0.000000676 0.000000892 0.000001246 36 1 0.000000016 0.000004815 -0.000002134 37 1 -0.000000073 0.000000675 0.000002210 38 1 -0.000002804 0.000002337 0.000002251 39 1 0.000001937 -0.000003589 -0.000005627 40 1 0.000002241 -0.000000057 0.000001439 41 1 -0.000002397 -0.000002951 -0.000002994 42 1 -0.000000183 -0.000000395 -0.000003443 43 1 -0.000001720 0.000000365 0.000000367 44 1 -0.000005674 0.000004950 0.000006001 45 1 -0.000000264 -0.000005459 -0.000001588 46 1 -0.000009473 0.000005389 -0.000000559 47 1 -0.000000276 0.000005820 0.000001697 48 1 -0.000002505 0.000003153 -0.000003388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024083 RMS 0.000007591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000019017 RMS 0.000004946 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 DE= 2.67D-08 DEPred=-8.80D-10 R=-3.03D+01 Trust test=-3.03D+01 RLast= 2.05D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00288 0.00427 0.00526 0.00661 Eigenvalues --- 0.00805 0.00893 0.01050 0.01391 0.01506 Eigenvalues --- 0.01634 0.01741 0.01822 0.01942 0.01975 Eigenvalues --- 0.01990 0.02034 0.02126 0.02158 0.02198 Eigenvalues --- 0.02219 0.02231 0.02272 0.02329 0.02388 Eigenvalues --- 0.02395 0.02521 0.02710 0.02756 0.02839 Eigenvalues --- 0.03203 0.03531 0.03868 0.04330 0.04751 Eigenvalues --- 0.04852 0.05120 0.05403 0.05490 0.05565 Eigenvalues --- 0.05831 0.05900 0.06424 0.06716 0.07639 Eigenvalues --- 0.07819 0.08236 0.08673 0.09267 0.10957 Eigenvalues --- 0.11632 0.12981 0.13866 0.13993 0.14488 Eigenvalues --- 0.14697 0.14992 0.15024 0.15262 0.15693 Eigenvalues --- 0.15833 0.15902 0.15994 0.16086 0.16571 Eigenvalues --- 0.17271 0.18018 0.18705 0.19419 0.19837 Eigenvalues --- 0.20228 0.20865 0.21378 0.21853 0.22046 Eigenvalues --- 0.22544 0.22608 0.22942 0.23450 0.23741 Eigenvalues --- 0.24526 0.24894 0.26192 0.26601 0.27119 Eigenvalues --- 0.27813 0.29024 0.29164 0.30253 0.31050 Eigenvalues --- 0.31235 0.32365 0.33604 0.33966 0.34281 Eigenvalues --- 0.34431 0.34500 0.34708 0.34849 0.35325 Eigenvalues --- 0.35416 0.35466 0.35541 0.35589 0.35702 Eigenvalues --- 0.35902 0.36164 0.36394 0.36619 0.37271 Eigenvalues --- 0.38068 0.38488 0.39221 0.40223 0.40524 Eigenvalues --- 0.41860 0.42040 0.42719 0.43555 0.43842 Eigenvalues --- 0.45191 0.45245 0.45927 0.46784 0.47605 Eigenvalues --- 0.48478 0.48607 0.49204 0.49788 0.50318 Eigenvalues --- 0.50544 0.51839 0.53710 0.56405 0.59278 Eigenvalues --- 0.60502 0.65811 1.27100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 199 198 197 196 195 RFO step: Lambda=-1.42379754D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.02606 0.96396 0.00943 -0.00422 0.00477 Iteration 1 RMS(Cart)= 0.00054590 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00001 0.00004 0.00000 0.00004 3.27542 R2 3.24660 -0.00001 -0.00002 0.00000 -0.00002 3.24659 R3 2.55987 0.00000 0.00001 0.00000 0.00001 2.55988 R4 2.54142 0.00000 0.00001 0.00000 0.00001 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84107 0.00001 0.00001 0.00000 0.00001 1.84108 R7 2.55560 -0.00001 -0.00002 0.00000 -0.00002 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73568 -0.00001 -0.00003 0.00000 -0.00003 2.73565 R10 2.49456 -0.00001 -0.00002 0.00000 -0.00002 2.49454 R11 2.56893 0.00002 0.00004 0.00000 0.00004 2.56897 R12 2.49726 0.00000 0.00001 0.00000 0.00001 2.49727 R13 2.46222 0.00000 -0.00001 0.00000 -0.00001 2.46221 R14 2.60712 0.00001 0.00003 0.00000 0.00003 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04178 0.00001 0.00002 0.00000 0.00002 2.04181 R18 2.93579 -0.00001 0.00001 0.00000 0.00001 2.93579 R19 2.06048 0.00001 0.00002 0.00000 0.00002 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95527 0.00000 -0.00004 0.00000 -0.00004 2.95523 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90168 0.00001 0.00002 0.00000 0.00002 2.90171 R24 2.84682 0.00000 0.00001 0.00000 0.00001 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06366 -0.00001 -0.00003 0.00000 -0.00003 2.06364 R27 2.06425 0.00000 -0.00001 0.00000 -0.00001 2.06424 R28 2.06409 0.00000 0.00001 0.00000 0.00001 2.06410 R29 2.58138 -0.00001 -0.00002 0.00000 -0.00002 2.58135 R30 2.04049 0.00000 -0.00001 0.00000 -0.00001 2.04048 R31 2.78676 0.00000 -0.00002 0.00000 -0.00002 2.78674 R32 2.71257 0.00001 0.00002 0.00000 0.00002 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64533 0.00001 0.00002 0.00000 0.00002 2.64535 R35 2.61841 -0.00001 -0.00001 0.00000 -0.00001 2.61841 R36 2.04921 0.00000 0.00001 0.00000 0.00001 2.04922 R37 2.64499 0.00002 0.00003 0.00000 0.00003 2.64502 R38 2.04820 0.00000 0.00001 0.00000 0.00001 2.04820 R39 2.64394 0.00002 0.00004 0.00000 0.00004 2.64399 R40 2.61940 -0.00001 -0.00001 0.00000 -0.00001 2.61939 R41 2.04842 0.00000 0.00001 0.00000 0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63599 -0.00002 -0.00005 0.00000 -0.00005 2.63594 R45 2.61786 0.00000 -0.00001 0.00000 -0.00001 2.61786 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 -0.00001 0.00000 -0.00001 2.62747 R49 2.04687 0.00000 0.00001 0.00000 0.00001 2.04688 R50 2.61595 0.00000 0.00001 0.00000 0.00001 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86062 0.00001 0.00006 0.00000 0.00006 1.86067 A3 1.91276 0.00002 0.00003 0.00000 0.00003 1.91280 A4 2.11301 -0.00001 -0.00007 0.00000 -0.00007 2.11294 A5 2.25555 0.00000 0.00002 0.00000 0.00002 2.25557 A6 1.78840 -0.00002 -0.00003 0.00000 -0.00003 1.78836 A7 1.78575 -0.00001 -0.00004 0.00000 -0.00004 1.78571 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00891 0.00002 0.00004 0.00000 0.00004 2.00895 A10 2.12279 -0.00001 -0.00002 0.00000 -0.00002 2.12276 A11 2.15147 -0.00001 -0.00002 0.00000 -0.00002 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14436 0.00000 0.00000 0.00000 0.00001 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95454 -0.00001 -0.00005 0.00000 -0.00005 1.95449 A16 1.90060 0.00000 0.00008 0.00000 0.00008 1.90068 A17 1.86025 0.00001 -0.00001 0.00000 -0.00001 1.86025 A18 1.93125 0.00001 0.00007 0.00000 0.00007 1.93132 A19 1.91795 0.00000 -0.00008 0.00000 -0.00008 1.91787 A20 1.89713 0.00000 -0.00003 0.00000 -0.00003 1.89710 A21 1.91357 0.00000 -0.00001 0.00000 -0.00001 1.91356 A22 1.92944 0.00000 0.00001 0.00000 0.00001 1.92945 A23 1.86965 0.00000 -0.00003 0.00000 -0.00003 1.86962 A24 1.91501 0.00000 0.00001 0.00000 0.00001 1.91502 A25 1.90812 0.00000 -0.00003 0.00000 -0.00003 1.90809 A26 1.92749 0.00000 0.00005 0.00000 0.00005 1.92753 A27 1.94409 0.00000 0.00002 0.00000 0.00002 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90225 0.00000 -0.00002 0.00000 -0.00002 1.90223 A32 1.88995 0.00000 -0.00001 0.00000 -0.00001 1.88994 A33 1.92283 0.00000 0.00001 0.00000 0.00001 1.92283 A34 1.92536 0.00000 -0.00004 0.00000 -0.00004 1.92533 A35 1.92877 0.00000 -0.00001 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00001 0.00000 0.00001 1.89867 A37 1.89664 0.00000 0.00002 0.00000 0.00002 1.89666 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98478 0.00000 -0.00001 0.00000 -0.00001 1.98477 A40 2.14639 0.00000 -0.00003 0.00000 -0.00003 2.14636 A41 2.15192 0.00001 0.00004 0.00000 0.00004 2.15196 A42 1.92593 0.00000 0.00002 0.00000 0.00002 1.92595 A43 2.10977 0.00000 -0.00002 0.00000 -0.00002 2.10975 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 -0.00001 0.00000 -0.00001 1.99295 A46 2.08176 0.00000 -0.00001 0.00000 -0.00001 2.08175 A47 2.20842 0.00000 0.00002 0.00000 0.00002 2.20844 A48 2.11337 0.00000 0.00000 0.00000 -0.00001 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07938 0.00000 0.00001 0.00000 0.00001 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09926 0.00000 -0.00003 0.00000 -0.00003 2.09923 A56 2.09594 0.00001 0.00003 0.00000 0.00003 2.09597 A57 2.09182 0.00000 0.00003 0.00000 0.00003 2.09185 A58 2.09290 0.00000 -0.00003 0.00000 -0.00003 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08791 0.00000 -0.00001 0.00000 -0.00001 2.08790 A61 2.09568 0.00000 0.00002 0.00000 0.00002 2.09570 A62 2.09959 0.00000 -0.00001 0.00000 -0.00001 2.09958 A63 2.10632 0.00000 0.00001 0.00000 0.00001 2.10633 A64 2.08524 0.00000 0.00001 0.00000 0.00001 2.08525 A65 2.09160 0.00000 -0.00002 0.00000 -0.00002 2.09159 A66 2.09924 -0.00001 -0.00001 0.00000 -0.00001 2.09923 A67 2.13974 0.00001 0.00002 0.00000 0.00002 2.13976 A68 2.04379 0.00000 -0.00001 0.00000 -0.00001 2.04378 A69 2.09303 0.00000 0.00001 0.00000 0.00001 2.09304 A70 2.08882 0.00000 0.00001 0.00000 0.00001 2.08883 A71 2.10132 0.00000 -0.00001 0.00000 -0.00001 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00001 0.00000 0.00001 2.07603 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10254 0.00000 -0.00001 0.00000 -0.00001 2.10253 A77 2.11863 0.00000 0.00001 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-0.00005 -1.06447 D48 -0.02883 0.00000 0.00000 0.00000 -0.00001 -0.02884 D49 -3.13849 0.00000 -0.00002 0.00000 -0.00002 -3.13851 D50 2.04347 0.00000 -0.00005 0.00000 -0.00005 2.04341 D51 -1.06619 0.00000 -0.00007 0.00000 -0.00007 -1.06626 D52 -2.13104 0.00000 -0.00003 0.00000 -0.00003 -2.13107 D53 1.04248 0.00000 -0.00004 0.00000 -0.00004 1.04244 D54 1.00690 0.00000 0.00011 0.00000 0.00011 1.00701 D55 3.10338 0.00000 0.00011 0.00000 0.00011 3.10349 D56 -1.08925 0.00000 0.00008 0.00000 0.00008 -1.08917 D57 -1.13167 0.00000 0.00009 0.00000 0.00009 -1.13158 D58 0.96481 0.00000 0.00009 0.00000 0.00009 0.96490 D59 3.05536 0.00000 0.00006 0.00000 0.00006 3.05543 D60 3.08485 0.00000 0.00011 0.00000 0.00011 3.08497 D61 -1.10185 0.00000 0.00011 0.00000 0.00011 -1.10174 D62 0.98871 0.00000 0.00008 0.00000 0.00009 0.98879 D63 2.36931 0.00000 0.00035 0.00000 0.00035 2.36966 D64 -0.78770 0.00000 0.00020 0.00000 0.00020 -0.78750 D65 -1.76498 0.00000 0.00038 0.00000 0.00038 -1.76460 D66 1.36119 0.00000 0.00023 0.00000 0.00023 1.36142 D67 0.30928 0.00000 0.00035 0.00000 0.00035 0.30963 D68 -2.84774 0.00000 0.00020 0.00000 0.00020 -2.84753 D69 -0.01486 0.00001 0.00021 0.00000 0.00021 -0.01466 D70 3.13761 0.00000 0.00003 0.00000 0.00003 3.13764 D71 3.10436 0.00000 0.00007 0.00000 0.00007 3.10443 D72 -0.02635 0.00000 -0.00010 0.00000 -0.00010 -0.02645 D73 2.83261 -0.00001 -0.00062 0.00000 -0.00062 2.83198 D74 -0.30692 0.00000 -0.00048 0.00000 -0.00048 -0.30740 D75 -0.32037 0.00000 -0.00044 0.00000 -0.00044 -0.32081 D76 2.82329 0.00000 -0.00031 0.00001 -0.00030 2.82299 D77 3.13242 0.00000 0.00015 0.00000 0.00015 3.13257 D78 -0.02768 0.00000 0.00011 0.00000 0.00011 -0.02757 D79 -0.01123 0.00000 0.00001 0.00000 0.00001 -0.01122 D80 3.11186 0.00000 -0.00003 0.00000 -0.00003 3.11183 D81 -3.13606 0.00000 -0.00015 0.00000 -0.00016 -3.13621 D82 -0.00106 0.00000 -0.00006 0.00000 -0.00006 -0.00112 D83 0.00756 0.00000 -0.00002 0.00000 -0.00002 0.00755 D84 -3.14062 0.00000 0.00008 0.00000 0.00008 -3.14055 D85 0.00726 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13929 0.00000 -0.00009 0.00000 -0.00008 3.13920 D87 -3.11607 0.00000 0.00006 0.00000 0.00006 -3.11601 D88 0.01595 0.00000 -0.00004 0.00000 -0.00004 0.01591 D89 3.13823 0.00000 -0.00024 0.00000 -0.00024 3.13799 D90 0.00045 0.00000 -0.00003 0.00000 -0.00003 0.00041 D91 0.00619 0.00000 -0.00014 0.00000 -0.00014 0.00605 D92 -3.13160 0.00000 0.00006 0.00000 0.00006 -3.13153 D93 3.14135 0.00000 0.00023 0.00000 0.00023 3.14158 D94 0.00297 0.00000 0.00018 0.00000 0.00018 0.00315 D95 -0.00405 0.00000 0.00003 0.00000 0.00003 -0.00403 D96 3.14075 0.00000 -0.00002 0.00000 -0.00002 3.14073 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13498 0.00000 -0.00010 0.00000 -0.00010 -3.13508 D99 3.13837 0.00000 0.00005 0.00000 0.00005 3.13841 D100 0.00339 0.00000 -0.00005 0.00000 -0.00005 0.00334 D101 -3.10971 0.00000 0.00007 0.00000 0.00007 -3.10964 D102 0.02707 0.00000 0.00011 0.00000 0.00011 0.02718 D103 0.00167 0.00000 0.00008 0.00000 0.00008 0.00175 D104 3.13844 0.00000 0.00013 0.00000 0.00013 3.13857 D105 -0.02209 0.00000 -0.00007 0.00000 -0.00007 -0.02217 D106 3.10877 0.00000 -0.00007 0.00000 -0.00007 3.10870 D107 -3.13271 0.00000 -0.00009 0.00000 -0.00009 -3.13280 D108 -0.00185 0.00000 -0.00009 0.00000 -0.00009 -0.00193 D109 3.13914 0.00000 0.00004 0.00000 0.00004 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13716 0.00000 -0.00005 0.00000 -0.00005 -3.13721 D113 -3.14031 0.00000 -0.00012 0.00000 -0.00012 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00076 0.00000 -0.00007 0.00000 -0.00007 -0.00083 D116 3.14016 0.00000 0.00005 0.00000 0.00005 3.14021 D117 0.00062 0.00000 0.00007 0.00000 0.00007 0.00069 D118 3.14104 0.00000 0.00012 0.00000 0.00012 3.14116 D119 -3.14030 0.00000 -0.00005 0.00000 -0.00005 -3.14035 D120 0.00013 0.00000 -0.00001 0.00000 -0.00001 0.00012 D121 3.13175 0.00000 0.00001 0.00000 0.00001 3.13177 D122 0.00071 0.00000 0.00001 0.00000 0.00001 0.00072 D123 -0.00870 0.00000 -0.00003 0.00000 -0.00003 -0.00873 D124 -3.13974 0.00000 -0.00003 0.00000 -0.00004 -3.13978 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.003287 0.000006 NO RMS Displacement 0.000546 0.000004 NO Predicted change in Energy=-2.689100D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927639 6.677166 2 9 0 -2.007179 10.812289 2.835668 3 9 0 2.411854 9.469671 -0.000260 4 8 0 1.072981 8.393457 4.471030 5 7 0 1.117289 11.169565 5.084518 6 7 0 2.151586 10.906411 5.915085 7 7 0 2.699974 12.550465 4.462609 8 7 0 -0.511362 7.358187 6.486195 9 7 0 3.789782 4.282002 11.978681 10 6 0 3.071509 11.759032 5.503605 11 6 0 1.464412 12.145029 4.227302 12 6 0 -0.104905 10.396116 5.145250 13 6 0 -0.064509 9.169017 4.193342 14 6 0 -1.365192 8.319389 4.372095 15 6 0 -1.373699 7.104177 3.433481 16 6 0 -1.499354 7.859266 5.800298 17 6 0 -2.209253 7.235657 8.040489 18 6 0 -0.890928 7.007125 7.765301 19 6 0 2.997867 4.744356 11.268497 20 6 0 0.109710 6.429039 8.681390 21 6 0 -0.108380 6.398529 10.064210 22 6 0 0.832838 5.843707 10.916367 23 6 0 2.017538 5.316278 10.389658 24 6 0 2.251317 5.349032 9.010577 25 6 0 1.300640 5.902680 8.167357 26 6 0 0.062358 9.652420 2.751272 27 6 0 1.187878 9.325567 1.997017 28 6 0 1.313106 9.799833 0.701458 29 6 0 0.352734 10.600403 0.105755 30 6 0 -0.775801 10.932647 0.846849 31 6 0 -0.899416 10.457762 2.141265 32 1 0 4.042488 11.816317 5.974903 33 1 0 0.795166 12.524378 3.468597 34 1 0 0.904884 7.946723 5.320351 35 1 0 -2.219820 8.956948 4.135779 36 1 0 -2.757764 7.022034 8.945708 37 1 0 -1.011563 6.825657 10.485807 38 1 0 0.658253 5.825557 11.985922 39 1 0 3.170054 4.940556 8.605502 40 1 0 1.475474 5.924362 7.098207 41 1 0 1.961236 8.705592 2.430007 42 1 0 0.485212 10.953977 -0.909465 43 1 0 -1.559168 11.555903 0.432584 44 1 0 -0.946182 11.045192 4.900584 45 1 0 -0.210395 10.061394 6.177540 46 1 0 -0.494471 6.482336 3.614600 47 1 0 -2.270259 6.502751 3.599899 48 1 0 -1.365002 7.426582 2.389906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904075 0.000000 3 F 8.727956 5.419683 0.000000 4 O 4.649236 4.244119 4.789911 0.000000 5 N 5.471768 3.866171 5.515478 2.843432 0.000000 6 N 5.993293 5.175616 6.092886 3.092510 1.352354 7 N 7.660520 5.274986 5.430608 4.464067 2.190559 8 N 2.553187 5.243533 7.421432 2.764565 4.375363 9 N 9.348876 12.642947 13.126524 8.980529 10.104960 10 C 7.268689 5.814403 5.997403 4.048138 2.083765 11 C 6.607256 3.970490 5.091902 3.779804 1.344189 12 C 4.096418 3.020929 5.802469 2.419221 1.447643 13 C 4.035575 2.884024 4.879453 1.404452 2.488581 14 C 2.848903 2.997884 5.891240 2.441303 3.846265 15 C 3.717713 3.809039 5.631745 2.953810 5.045624 16 C 1.733276 4.215123 7.178957 2.944354 4.279864 17 C 1.718019 6.318488 9.539345 4.985439 5.939636 18 C 2.539618 6.326656 8.790702 4.078122 5.342793 19 C 8.191634 11.531821 12.233434 7.951521 9.113806 20 C 3.986087 7.607007 9.482423 4.744888 6.035336 21 C 4.704327 8.679778 10.820215 6.054669 7.004454 22 C 6.078639 9.902030 11.610928 6.935507 7.902919 23 C 6.760642 10.171885 11.196274 6.737312 7.950844 24 C 6.292521 9.279627 9.909623 5.591466 7.111860 25 C 4.975500 7.966984 8.981547 4.463030 6.105537 26 C 5.265178 2.373900 3.622769 2.358795 2.976348 27 C 6.429377 3.622440 2.346912 2.646275 3.596940 28 C 7.599728 4.074827 1.344865 4.030537 4.596273 29 C 7.843492 3.614763 2.351546 4.944187 5.069178 30 C 6.923741 2.342259 3.608190 4.795849 4.647339 31 C 5.599874 1.354631 4.065336 3.685038 3.638200 32 H 8.069179 6.889219 6.623313 4.774471 3.125357 33 H 6.765675 3.344396 4.896721 4.259878 2.133187 34 H 4.127229 4.781760 5.735785 0.974256 3.238432 35 H 2.848820 2.275477 6.230739 3.357448 4.114861 36 H 2.453914 7.229246 10.618202 6.047988 6.864899 37 H 4.432358 8.683842 11.343201 6.555980 7.250894 38 H 6.777355 10.756355 12.650029 7.952340 8.740624 39 H 7.114993 9.724813 9.754327 5.780494 7.443905 40 H 4.914952 7.361382 7.989634 3.627739 5.629866 41 H 6.571683 4.511214 2.587097 2.247710 3.718849 42 H 8.877666 4.500901 2.596492 5.987609 6.031073 43 H 7.363062 2.555091 4.506521 5.765268 5.380815 44 H 4.130911 2.333202 6.146295 3.360541 2.075383 45 H 3.541872 3.867865 6.737324 2.709473 2.045845 46 H 4.208367 4.652259 5.517074 2.615867 5.169965 47 H 3.467288 4.384676 6.609534 3.938387 5.954723 48 H 4.613209 3.474782 4.914443 3.348087 5.237616 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472958 6.431744 0.000000 9 N 9.128728 11.227044 7.624314 0.000000 10 C 1.320052 1.359440 5.759330 9.917082 0.000000 11 C 2.203405 1.321499 5.649791 11.283546 2.088229 12 C 2.438196 3.602023 3.345497 9.962267 3.474992 13 C 3.300608 4.375964 2.955665 9.967446 4.273122 14 C 4.630467 5.868199 2.474339 10.036653 5.726759 15 C 5.748302 6.878660 3.182328 10.375290 6.761136 16 C 4.756851 6.436700 1.302944 8.885055 6.015728 17 C 6.083477 8.071488 2.305141 7.760274 7.401564 18 C 5.280589 7.384509 1.379647 6.862064 6.587625 19 C 8.206469 10.360704 6.482069 1.159855 9.079927 20 C 5.645224 7.872702 2.463316 5.387470 6.876001 21 C 6.530213 8.781293 3.726329 4.831206 7.723070 22 C 7.237602 9.493039 4.871031 3.508697 8.324705 23 C 7.161659 9.377051 5.079542 2.595298 8.154352 24 C 6.362113 8.529124 4.247541 3.509283 7.352528 25 C 5.552851 7.737980 2.868477 4.832041 6.672961 26 C 3.993379 4.276021 4.420668 11.308411 4.590004 27 C 4.333481 4.331922 5.187555 11.482207 4.665403 28 C 5.395319 4.861649 6.538617 12.796724 5.476409 29 C 6.089156 5.319253 7.208928 13.881710 6.153937 30 C 5.852974 5.269921 6.681984 13.747484 6.096727 31 C 4.873562 4.766932 5.351296 12.526106 5.363476 32 H 2.099290 2.151360 6.393269 9.637174 1.080834 33 H 3.231563 2.148729 6.123924 12.219903 3.147817 34 H 3.266148 5.015227 1.926479 8.129341 4.388798 35 H 5.106420 6.101193 3.316522 10.930762 6.141725 36 H 6.955198 8.969316 3.347913 7.718618 8.262424 37 H 6.895620 9.100981 4.065794 5.634871 8.113693 38 H 8.056065 10.295303 5.827860 3.491288 9.113197 39 H 6.623220 8.677284 4.887661 3.492290 7.491535 40 H 5.165047 7.235400 2.525457 5.645565 6.255674 41 H 4.126209 4.411378 4.937804 10.681241 4.472495 42 H 7.025208 6.026037 8.283638 14.884212 6.961646 43 H 6.652019 5.947314 7.440761 14.657192 6.870202 44 H 3.262613 3.968894 4.036984 10.875181 4.124929 45 H 2.522279 4.196035 2.737367 9.113508 3.755936 46 H 5.645023 6.909832 3.002243 9.651640 6.642896 47 H 6.656202 7.875426 3.486574 10.576380 7.732210 48 H 6.074741 6.861071 4.184849 11.331584 6.938867 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345954 1.553555 0.000000 14 C 4.760582 2.549290 1.563840 0.000000 15 C 5.839111 3.921332 2.560260 1.535516 0.000000 16 C 5.442977 2.968026 2.521217 1.506478 2.487523 17 C 7.220675 4.774849 4.810234 3.917146 4.684011 18 C 6.668068 4.355199 4.256247 3.668898 4.359719 19 C 10.329563 8.891779 8.888958 8.909405 9.277220 20 C 7.372018 5.318650 5.261216 4.931407 5.495166 21 C 8.340590 6.338524 6.491888 6.137544 6.787159 22 C 9.211359 7.410100 7.553938 7.334019 7.902605 23 C 9.214794 7.603508 7.587677 7.528121 7.942636 24 C 8.347725 6.779793 6.569710 6.589209 6.879337 25 C 7.383615 5.594609 5.322159 5.229833 5.568237 26 C 3.218311 2.512407 1.526217 2.538096 3.003533 27 C 3.605553 3.567735 2.533145 3.629263 3.682347 28 C 4.237266 4.702509 3.806443 4.778971 4.685022 29 C 4.539697 5.064353 4.351014 5.133804 5.126200 30 C 4.232717 4.383402 3.849071 4.427624 4.658898 31 C 3.575766 3.107888 2.562997 3.125090 3.625093 32 H 3.131873 4.461633 5.200921 6.636301 7.615653 33 H 1.080477 2.854960 3.538750 4.813043 5.838132 34 H 4.374197 2.655157 1.924545 2.488235 3.076053 35 H 4.872968 2.750109 2.166484 1.092115 2.154508 36 H 8.144643 5.732850 5.869254 4.953819 5.683927 37 H 8.578756 6.487816 6.781103 6.303472 7.067108 38 H 10.039014 8.262398 8.510312 8.263407 8.883014 39 H 8.601296 7.243055 6.914437 7.064468 7.216422 40 H 6.851198 5.129154 4.619261 4.608386 4.789568 41 H 3.912395 3.807802 2.725391 3.871173 3.833182 42 H 5.363192 6.108930 5.433868 6.185461 6.094071 43 H 4.887637 5.066479 4.698354 5.102195 5.371931 44 H 2.733847 1.090371 2.190336 2.808001 4.226909 45 H 3.309070 1.090316 2.180518 2.761841 4.198603 46 H 6.023182 4.220464 2.781737 2.169497 1.092031 47 H 6.795345 4.715417 3.510909 2.171545 1.092350 48 H 5.800462 4.242392 2.824844 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734912 6.613676 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227616 0.000000 21 C 4.716938 3.034781 2.503548 3.719592 1.400245 22 C 5.972919 4.411634 3.775464 2.453552 2.420878 23 C 6.316450 5.202727 4.266778 1.435443 2.792173 24 C 5.538475 4.939343 3.764797 2.453808 2.421005 25 C 4.155859 3.756630 2.486849 3.720129 1.399857 26 C 3.866639 6.243138 5.748637 10.259114 6.749720 27 C 4.882233 7.240979 6.555129 10.498757 7.364317 28 C 6.137907 8.534834 7.909163 11.834635 8.745841 29 C 6.585733 8.991401 8.551432 12.880094 9.539436 30 C 5.874168 8.214072 7.955373 12.694340 9.080013 31 C 4.527762 6.848246 6.598238 11.451558 7.747398 32 H 6.811810 8.020808 7.118459 8.895280 7.198235 33 H 5.697800 7.609159 7.193377 11.234727 8.049610 34 H 2.453234 4.195547 3.175778 7.072211 3.772565 35 H 2.120047 4.267285 4.329110 9.790090 5.699088 36 H 3.489722 1.079778 2.208769 6.611388 2.940053 37 H 4.822892 2.753568 2.729219 4.584751 2.161129 38 H 6.859532 5.077146 4.648624 2.675348 3.403678 39 H 6.179920 5.875685 4.633382 2.675759 3.403976 40 H 3.778627 4.023010 2.686495 4.593628 2.150926 41 H 4.904163 7.143612 6.283709 9.740888 6.905840 42 H 7.650926 10.059211 9.629277 13.898763 10.611342 43 H 6.517749 8.773104 8.654864 13.586050 9.854576 44 H 3.356428 5.095774 4.951328 9.788073 6.059560 45 H 2.579359 3.930751 3.508942 8.030049 4.423317 46 H 2.771823 4.805879 4.202488 8.590643 5.102964 47 H 2.697440 4.501079 4.416732 9.468501 5.611705 48 H 3.440354 5.716494 5.412537 10.249797 6.538550 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.005999 9.042605 8.998321 7.905036 6.702825 27 C 8.679138 9.581451 9.338049 8.132267 7.057051 28 C 10.062337 10.964760 10.698585 9.472663 8.421853 29 C 10.818465 11.820575 11.681276 10.510822 9.378516 30 C 10.293853 11.396500 11.419787 10.343436 9.121514 31 C 8.937347 10.064423 10.147879 9.122154 7.867833 32 H 7.956417 8.389994 8.114247 7.365419 6.877186 33 H 9.046797 10.005102 10.067373 9.182566 8.135155 34 H 5.091935 5.978567 5.818514 4.709421 3.527064 35 H 6.793378 8.061474 8.385743 7.534705 6.162452 36 H 2.942625 4.261968 5.272391 5.281481 4.281288 37 H 1.084400 2.133406 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395675 3.872704 3.390759 2.142451 1.083569 41 H 8.239351 9.026736 8.651396 7.392871 6.419493 42 H 11.896471 12.887436 12.720136 11.530039 10.419656 43 H 11.021411 12.176230 12.282877 11.252867 9.998207 44 H 6.996887 8.149234 8.469595 7.717661 6.493493 45 H 5.341647 6.429129 6.724712 6.024325 4.851546 46 H 6.461700 7.448852 7.319241 6.159570 4.928086 47 H 6.817030 7.974600 8.117496 7.145009 5.828643 48 H 7.844165 8.946313 8.938176 7.824785 6.542696 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720508 2.394061 1.384308 32 H 5.560187 5.493288 6.270961 7.038439 7.091806 33 H 3.049542 3.542904 3.917712 3.899503 3.446028 34 H 3.196782 3.609134 4.993480 5.876980 5.634950 35 H 2.758419 4.040122 4.998658 5.055697 4.099468 36 H 7.296784 8.316169 9.604989 10.031186 9.209375 37 H 8.304633 9.118479 10.487292 11.129038 10.480099 38 H 10.013927 10.597585 11.981771 12.807453 12.337659 39 H 8.132124 8.174927 9.462281 10.593246 10.567480 40 H 5.898403 6.137837 7.480912 8.486477 8.320495 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908179 3.404864 2.147680 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752545 3.992746 4.928281 4.987524 4.058874 45 H 3.461352 4.469159 5.690074 6.121618 5.430933 46 H 3.332390 3.678428 4.770693 5.476150 5.248319 47 H 4.010197 4.743019 5.666764 5.989982 5.425557 48 H 2.668763 3.205885 3.956695 4.270960 3.875651 31 32 33 34 35 31 C 0.000000 32 H 6.400379 0.000000 33 H 2.984010 4.162694 0.000000 34 H 4.434794 5.024615 4.939227 0.000000 35 H 2.823827 7.125649 4.718245 3.491066 0.000000 36 H 7.845899 8.834833 8.538024 5.235767 5.212360 37 H 9.101436 8.414178 9.218511 5.622410 6.806258 38 H 10.990947 9.136444 10.836872 6.999286 8.928251 39 H 9.422659 7.413318 9.462677 4.996024 8.072210 40 H 7.124822 6.524302 7.562877 2.752506 5.623856 41 H 3.367017 5.155047 4.125714 3.169519 4.522618 42 H 3.386795 7.796946 4.661508 6.930391 6.062987 43 H 2.135598 7.884393 3.962096 6.556523 4.572164 44 H 2.821542 5.160971 2.696455 3.633615 2.562781 45 H 4.113802 4.605196 3.796817 2.539774 3.070241 46 H 4.258956 7.389613 6.179867 2.648058 3.061398 47 H 4.432712 8.586350 6.758259 3.889286 2.512527 48 H 3.076791 7.833449 5.640694 3.743052 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336597 0.000000 38 H 4.726905 2.457403 0.000000 39 H 6.291846 4.957326 4.303442 0.000000 40 H 4.747468 4.298084 4.956549 2.472128 0.000000 41 H 8.219349 8.790200 10.065182 7.333040 5.455574 42 H 11.095112 12.212109 13.878821 11.571700 9.507916 43 H 9.719356 11.123956 13.085620 11.529308 9.238714 44 H 5.985872 7.000248 8.945436 8.242355 6.075926 45 H 4.836275 5.447296 7.241144 6.598896 4.561230 46 H 5.816742 6.899185 8.475799 6.380826 4.040735 47 H 5.393050 7.007447 8.908432 7.556026 5.157830 48 H 6.714312 8.125863 9.936818 8.085833 5.700269 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475551 5.984470 4.538678 0.000000 45 H 4.538522 7.176783 6.087467 1.771965 0.000000 46 H 3.518042 6.436033 6.082753 4.762085 4.411237 47 H 4.911895 6.909443 6.005987 4.907008 4.852959 48 H 3.563893 5.172201 4.573850 4.424166 4.756208 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319166 0.0729737 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4786203367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4361642001 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.001041 -0.000082 0.000031 Rot= 1.000000 0.000001 0.000009 -0.000026 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3644 3432. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3673 3512. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000085 0.000001946 0.000001257 2 9 0.000000376 0.000001837 0.000001217 3 9 -0.000001593 -0.000000522 -0.000000672 4 8 -0.000000492 -0.000000325 -0.000000346 5 7 0.000001538 -0.000000393 0.000000111 6 7 0.000001667 -0.000001261 -0.000000471 7 7 0.000002092 -0.000001327 -0.000000334 8 7 -0.000000289 0.000000425 0.000000126 9 7 -0.000000019 -0.000003109 -0.000001927 10 6 0.000002088 -0.000001735 -0.000000587 11 6 0.000001783 -0.000000563 0.000000011 12 6 0.000001075 0.000000368 0.000000448 13 6 -0.000000030 0.000000392 0.000000298 14 6 -0.000000607 0.000001225 0.000000648 15 6 -0.000001718 0.000001350 0.000000473 16 6 -0.000000261 0.000001052 0.000000655 17 6 0.000000134 0.000001237 0.000000806 18 6 -0.000000016 0.000000447 0.000000262 19 6 -0.000000254 -0.000002441 -0.000001707 20 6 -0.000000045 -0.000000330 -0.000000214 21 6 0.000000477 -0.000000372 -0.000000083 22 6 0.000000512 -0.000001101 -0.000000600 23 6 0.000000011 -0.000001793 -0.000001097 24 6 -0.000000624 -0.000001713 -0.000001144 25 6 -0.000000558 -0.000001038 -0.000000768 26 6 -0.000000303 0.000000571 0.000000253 27 6 -0.000000897 -0.000000050 -0.000000196 28 6 -0.000001010 0.000000044 -0.000000220 29 6 -0.000000837 0.000000769 0.000000297 30 6 -0.000000323 0.000001359 0.000000791 31 6 -0.000000081 0.000001274 0.000000759 32 1 0.000002299 -0.000002404 -0.000000981 33 1 0.000001741 -0.000000008 0.000000398 34 1 -0.000000425 -0.000000308 -0.000000340 35 1 -0.000000261 0.000001785 0.000001084 36 1 0.000000428 0.000001448 0.000001026 37 1 0.000000909 0.000000134 0.000000288 38 1 0.000000872 -0.000001125 -0.000000517 39 1 -0.000001021 -0.000002228 -0.000001645 40 1 -0.000000992 -0.000000944 -0.000000835 41 1 -0.000001082 -0.000000599 -0.000000611 42 1 -0.000000986 0.000000814 0.000000282 43 1 -0.000000078 0.000001911 0.000001177 44 1 0.000001399 0.000000868 0.000000875 45 1 0.000001231 0.000000223 0.000000458 46 1 -0.000002002 0.000000784 0.000000042 47 1 -0.000002006 0.000001916 0.000000744 48 1 -0.000001907 0.000001512 0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003109 RMS 0.000001077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000133 RMS 0.000000025 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 DE= -2.67D-08 DEPred=-2.69D-08 R= 9.94D-01 Trust test= 9.94D-01 RLast= 1.98D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00142 0.00189 0.00203 0.00402 0.00608 Eigenvalues --- 0.00621 0.00746 0.00828 0.01000 0.01267 Eigenvalues --- 0.01459 0.01645 0.01744 0.01866 0.01901 Eigenvalues --- 0.01962 0.01995 0.02068 0.02125 0.02166 Eigenvalues --- 0.02190 0.02197 0.02219 0.02261 0.02321 Eigenvalues --- 0.02359 0.02371 0.02442 0.02636 0.02806 Eigenvalues --- 0.02932 0.03213 0.03563 0.04203 0.04231 Eigenvalues --- 0.04570 0.04717 0.05162 0.05355 0.05441 Eigenvalues --- 0.05601 0.05728 0.05880 0.06249 0.07017 Eigenvalues --- 0.07297 0.07908 0.08543 0.08928 0.10677 Eigenvalues --- 0.11360 0.12527 0.13034 0.13477 0.14113 Eigenvalues --- 0.14486 0.14695 0.14942 0.15213 0.15466 Eigenvalues --- 0.15659 0.15821 0.15944 0.15957 0.16315 Eigenvalues --- 0.16803 0.17309 0.18022 0.18562 0.19201 Eigenvalues --- 0.19763 0.20360 0.20632 0.21553 0.21676 Eigenvalues --- 0.22248 0.22492 0.22979 0.23304 0.23436 Eigenvalues --- 0.24196 0.24798 0.25553 0.26086 0.27035 Eigenvalues --- 0.27388 0.28300 0.28828 0.29611 0.30626 Eigenvalues --- 0.30791 0.32138 0.33411 0.33725 0.34265 Eigenvalues --- 0.34340 0.34510 0.34572 0.35112 0.35216 Eigenvalues --- 0.35399 0.35449 0.35497 0.35513 0.35632 Eigenvalues --- 0.35792 0.36024 0.36051 0.36352 0.36713 Eigenvalues --- 0.37174 0.38110 0.38534 0.39094 0.40021 Eigenvalues --- 0.41281 0.41592 0.42037 0.43594 0.44115 Eigenvalues --- 0.44746 0.45244 0.45781 0.46465 0.46959 Eigenvalues --- 0.47951 0.48264 0.49047 0.49592 0.50380 Eigenvalues --- 0.50602 0.52313 0.53441 0.57991 0.58870 Eigenvalues --- 0.60720 0.66993 1.26771 En-DIIS/RFO-DIIS IScMMF= 0 using points: 200 199 198 197 196 RFO step: Lambda=-5.76980138D-13. DidBck=F Rises=F RFO-DIIS coefs: 1.01465 -0.00160 -0.01186 0.00014 -0.00133 Iteration 1 RMS(Cart)= 0.00001189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.487077D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.927639 6.677162 2 9 0 -2.007179 10.812288 2.835673 3 9 0 2.411857 9.469684 -0.000258 4 8 0 1.072978 8.393444 4.471022 5 7 0 1.117292 11.169552 5.084523 6 7 0 2.151594 10.906388 5.915079 7 7 0 2.699972 12.550459 4.462618 8 7 0 -0.511368 7.358177 6.486190 9 7 0 3.789795 4.282037 11.978685 10 6 0 3.071514 11.759014 5.503603 11 6 0 1.464409 12.145026 4.227315 12 6 0 -0.104902 10.396102 5.145253 13 6 0 -0.064510 9.169008 4.193340 14 6 0 -1.365195 8.319384 4.372090 15 6 0 -1.373704 7.104174 3.433474 16 6 0 -1.499358 7.859258 5.800292 17 6 0 -2.209257 7.235657 8.040486 18 6 0 -0.890934 7.007120 7.765297 19 6 0 2.997875 4.744382 11.268499 20 6 0 0.109705 6.429038 8.681387 21 6 0 -0.108381 6.398536 10.064208 22 6 0 0.832841 5.843722 10.916367 23 6 0 2.017541 5.316292 10.389658 24 6 0 2.251316 5.349036 9.010576 25 6 0 1.300635 5.902677 8.167355 26 6 0 0.062358 9.652418 2.751273 27 6 0 1.187879 9.325569 1.997016 28 6 0 1.313108 9.799843 0.701460 29 6 0 0.352738 10.600417 0.105761 30 6 0 -0.775798 10.932656 0.846856 31 6 0 -0.899414 10.457765 2.141269 32 1 0 4.042496 11.816293 5.974894 33 1 0 0.795157 12.524385 3.468618 34 1 0 0.904883 7.946709 5.320344 35 1 0 -2.219822 8.956944 4.135775 36 1 0 -2.757768 7.022038 8.945706 37 1 0 -1.011563 6.825665 10.485805 38 1 0 0.658260 5.825581 11.985923 39 1 0 3.170053 4.940560 8.605502 40 1 0 1.475467 5.924351 7.098204 41 1 0 1.961236 8.705591 2.430004 42 1 0 0.485217 10.953997 -0.909457 43 1 0 -1.559164 11.555915 0.432594 44 1 0 -0.946180 11.045180 4.900593 45 1 0 -0.210389 10.061375 6.177542 46 1 0 -0.494476 6.482332 3.614589 47 1 0 -2.270265 6.502749 3.599892 48 1 0 -1.365009 7.426582 2.389900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904069 0.000000 3 F 8.727959 5.419683 0.000000 4 O 4.649237 4.244119 4.789910 0.000000 5 N 5.471763 3.866171 5.515473 2.843435 0.000000 6 N 5.993293 5.175615 6.092870 3.092507 1.352354 7 N 7.660515 5.274984 5.430602 4.464073 2.190559 8 N 2.553187 5.243530 7.421436 2.764567 4.375361 9 N 9.348879 12.642933 13.126518 8.980521 10.104930 10 C 7.268687 5.814401 5.997387 4.048138 2.083765 11 C 6.607248 3.970489 5.091904 3.779812 1.344189 12 C 4.096413 3.020932 5.802466 2.419221 1.447643 13 C 4.035573 2.884024 4.879453 1.404452 2.488581 14 C 2.848903 2.997882 5.891243 2.441303 3.846265 15 C 3.717715 3.809038 5.631752 2.953808 5.045624 16 C 1.733277 4.215120 7.178960 2.944355 4.279863 17 C 1.718019 6.318482 9.539347 4.985440 5.939628 18 C 2.539619 6.326651 8.790705 4.078124 5.342786 19 C 8.191637 11.531809 12.233429 7.951514 9.113779 20 C 3.986088 7.607001 9.482426 4.744888 6.035324 21 C 4.704328 8.679768 10.820214 6.054667 7.004437 22 C 6.078641 9.902019 11.610925 6.935503 7.902897 23 C 6.760644 10.171875 11.196272 6.737307 7.950821 24 C 6.292522 9.279619 9.909624 5.591462 7.111843 25 C 4.975501 7.966979 8.981551 4.463029 6.105526 26 C 5.265176 2.373900 3.622769 2.358794 2.976346 27 C 6.429377 3.622440 2.346912 2.646274 3.596936 28 C 7.599729 4.074827 1.344865 4.030536 4.596268 29 C 7.843491 3.614763 2.351546 4.944187 5.069174 30 C 6.923738 2.342259 3.608190 4.795848 4.647336 31 C 5.599870 1.354631 4.065336 3.685038 3.638198 32 H 8.069178 6.889217 6.623292 4.774470 3.125357 33 H 6.765665 3.344396 4.896735 4.259891 2.133188 34 H 4.127233 4.781761 5.735784 0.974256 3.238432 35 H 2.848819 2.275474 6.230740 3.357448 4.114861 36 H 2.453914 7.229239 10.618205 6.047989 6.864889 37 H 4.432360 8.683832 11.343199 6.555979 7.250878 38 H 6.777357 10.756342 12.650025 7.952335 8.740598 39 H 7.114995 9.724806 9.754329 5.780489 7.443888 40 H 4.914952 7.361380 7.989642 3.627740 5.629860 41 H 6.571685 4.511214 2.587097 2.247708 3.718845 42 H 8.877665 4.500901 2.596492 5.987609 6.031067 43 H 7.363058 2.555090 4.506521 5.765267 5.380812 44 H 4.130900 2.333207 6.146295 3.360541 2.075383 45 H 3.541868 3.867869 6.737320 2.709471 2.045845 46 H 4.208372 4.652257 5.517079 2.615863 5.169964 47 H 3.467291 4.384675 6.609543 3.938385 5.954723 48 H 4.613210 3.474781 4.914452 3.348086 5.237617 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472956 6.431745 0.000000 9 N 9.128693 11.227011 7.624313 0.000000 10 C 1.320052 1.359440 5.759330 9.917046 0.000000 11 C 2.203406 1.321499 5.649791 11.283517 2.088229 12 C 2.438196 3.602022 3.345492 9.962241 3.474991 13 C 3.300604 4.375966 2.955665 9.967434 4.273121 14 C 4.630465 5.868200 2.474340 10.036652 5.726758 15 C 5.748297 6.878662 3.182329 10.375298 6.761134 16 C 4.756851 6.436701 1.302943 8.885054 6.015729 17 C 6.083473 8.071480 2.305141 7.760278 7.401559 18 C 5.280584 7.384504 1.379647 6.862065 6.587621 19 C 8.206437 10.360676 6.482068 1.159855 9.079896 20 C 5.645213 7.872693 2.463316 5.387471 6.875992 21 C 6.530198 8.781276 3.726329 4.831207 7.723055 22 C 7.237580 9.493016 4.871031 3.508697 8.324682 23 C 7.161633 9.377029 5.079542 2.595298 8.154327 24 C 6.362091 8.529109 4.247540 3.509284 7.352510 25 C 5.552837 7.737973 2.868476 4.832041 6.672950 26 C 3.993372 4.276021 4.420669 11.308400 4.589998 27 C 4.333469 4.331920 5.187557 11.482199 4.665392 28 C 5.395306 4.861645 6.538619 12.796716 5.476396 29 C 6.089144 5.319246 7.208930 13.881700 6.153924 30 C 5.852966 5.269915 6.681985 13.747473 6.096718 31 C 4.873557 4.766929 5.351295 12.526095 5.363470 32 H 2.099290 2.151360 6.393270 9.637135 1.080835 33 H 3.231564 2.148729 6.123925 12.219877 3.147817 34 H 3.266144 5.015231 1.926483 8.129333 4.388796 35 H 5.106421 6.101192 3.316523 10.930759 6.141725 36 H 6.955193 8.969306 3.347913 7.718623 8.262417 37 H 6.895607 9.100964 4.065794 5.634871 8.113679 38 H 8.056040 10.295275 5.827859 3.491288 9.113171 39 H 6.623197 8.677271 4.887660 3.492291 7.491516 40 H 5.165038 7.235401 2.525456 5.645565 6.255670 41 H 4.126195 4.411378 4.937807 10.681234 4.472484 42 H 7.025196 6.026029 8.283640 14.884203 6.961632 43 H 6.652012 5.947307 7.440760 14.657179 6.870194 44 H 3.262614 3.968893 4.036976 10.875153 4.124930 45 H 2.522280 4.196034 2.737359 9.113478 3.755936 46 H 5.645017 6.909835 3.002246 9.651652 6.642893 47 H 6.656198 7.875427 3.486573 10.576392 7.732208 48 H 6.074738 6.861075 4.184851 11.331592 6.938865 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345957 1.553554 0.000000 14 C 4.760584 2.549290 1.563840 0.000000 15 C 5.839115 3.921331 2.560259 1.535516 0.000000 16 C 5.442976 2.968023 2.521217 1.506478 2.487523 17 C 7.220665 4.774840 4.810231 3.917146 4.684015 18 C 6.668061 4.355190 4.256245 3.668898 4.359723 19 C 10.329537 8.891755 8.888948 8.909404 9.277227 20 C 7.372008 5.318637 5.261213 4.931408 5.495171 21 C 8.340572 6.338507 6.491883 6.137544 6.787165 22 C 9.211336 7.410079 7.553930 7.334018 7.902611 23 C 9.214772 7.603487 7.587669 7.528120 7.942642 24 C 8.347712 6.779776 6.569703 6.589209 6.879342 25 C 7.383608 5.594596 5.322156 5.229834 5.568242 26 C 3.218314 2.512406 1.526217 2.538097 3.003535 27 C 3.605557 3.567733 2.533145 3.629265 3.682351 28 C 4.237266 4.702507 3.806442 4.778974 4.685028 29 C 4.539696 5.064352 4.351014 5.133806 5.126206 30 C 4.232715 4.383402 3.849070 4.427625 4.658902 31 C 3.575766 3.107889 2.562997 3.125090 3.625095 32 H 3.131873 4.461632 5.200918 6.636300 7.615649 33 H 1.080478 2.854960 3.538757 4.813046 5.838140 34 H 4.374202 2.655155 1.924545 2.488237 3.076053 35 H 4.872967 2.750110 2.166485 1.092115 2.154507 36 H 8.144630 5.732839 5.869251 4.953820 5.683932 37 H 8.578738 6.487800 6.781098 6.303472 7.067113 38 H 10.038987 8.262375 8.510303 8.263405 8.883021 39 H 8.601284 7.243038 6.914431 7.064468 7.216428 40 H 6.851198 5.129146 4.619260 4.608387 4.789572 41 H 3.912400 3.807799 2.725391 3.871176 3.833186 42 H 5.363189 6.108928 5.433868 6.185463 6.094077 43 H 4.887633 5.066479 4.698354 5.102195 5.371934 44 H 2.733844 1.090371 2.190336 2.807998 4.226908 45 H 3.309068 1.090316 2.180517 2.761841 4.198601 46 H 6.023186 4.220462 2.781735 2.169497 1.092031 47 H 6.795347 4.715415 3.510908 2.171545 1.092350 48 H 5.800467 4.242393 2.824844 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734911 6.613679 5.702214 0.000000 20 C 3.596571 2.537514 1.474679 4.227616 0.000000 21 C 4.716938 3.034783 2.503549 3.719592 1.400245 22 C 5.972919 4.411636 3.775465 2.453552 2.420879 23 C 6.316450 5.202730 4.266778 1.435443 2.792173 24 C 5.538474 4.939345 3.764797 2.453808 2.421005 25 C 4.155859 3.756631 2.486850 3.720130 1.399857 26 C 3.866640 6.243136 5.748636 10.259105 6.749717 27 C 4.882235 7.240980 6.555130 10.498750 7.364317 28 C 6.137909 8.534835 7.909165 11.834629 8.745841 29 C 6.585734 8.991401 8.551432 12.880086 9.539435 30 C 5.874168 8.214069 7.955371 12.694330 9.080010 31 C 4.527761 6.848242 6.598236 11.451547 7.747393 32 H 6.811811 8.020805 7.118456 8.895247 7.198227 33 H 5.697799 7.609147 7.193369 11.234703 8.049600 34 H 2.453238 4.195550 3.175781 7.072204 3.772565 35 H 2.120048 4.267284 4.329110 9.790087 5.699088 36 H 3.489722 1.079778 2.208768 6.611393 2.940054 37 H 4.822892 2.753570 2.729220 4.584752 2.161129 38 H 6.859532 5.077149 4.648625 2.675348 3.403678 39 H 6.179920 5.875687 4.633382 2.675759 3.403976 40 H 3.778627 4.023010 2.686494 4.593628 2.150926 41 H 4.904165 7.143615 6.283712 9.740883 6.905842 42 H 7.650927 10.059211 9.629278 13.898755 10.611341 43 H 6.517748 8.773100 8.654861 13.586039 9.854572 44 H 3.356422 5.095759 4.951314 9.788047 6.059544 45 H 2.579356 3.930740 3.508929 8.030020 4.423299 46 H 2.771825 4.805886 4.202495 8.590654 5.102972 47 H 2.697439 4.501084 4.416735 9.468511 5.611710 48 H 3.440354 5.716497 5.412541 10.249804 6.538554 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407578 1.386122 0.000000 26 C 8.005993 9.042597 8.998315 7.905031 6.702824 27 C 8.679136 9.581446 9.338044 8.132265 7.057052 28 C 10.062334 10.964755 10.698580 9.472662 8.421855 29 C 10.818461 11.820568 11.681270 10.510820 9.378516 30 C 10.293847 11.396492 11.419780 10.343431 9.121512 31 C 8.937339 10.064414 10.147871 9.122148 7.867830 32 H 7.956404 8.389972 8.114222 7.365399 6.877176 33 H 9.046779 10.005080 10.067354 9.182555 8.135149 34 H 5.091935 5.978563 5.818510 4.709417 3.527062 35 H 6.793377 8.061472 8.385741 7.534704 6.162452 36 H 2.942627 4.261972 5.272394 5.281483 4.281289 37 H 1.084399 2.133406 3.385694 3.873385 3.401967 38 H 2.146858 1.083862 2.157564 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395674 3.872704 3.390760 2.142451 1.083568 41 H 8.239350 9.026733 8.651393 7.392871 6.419495 42 H 11.896467 12.887430 12.720131 11.530037 10.419658 43 H 11.021404 12.176220 12.282868 11.252862 9.998205 44 H 6.996866 8.149209 8.469571 7.717642 6.493478 45 H 5.341627 6.429105 6.724687 6.024302 4.851528 46 H 6.461709 7.448863 7.319252 6.159579 4.928094 47 H 6.817037 7.974609 8.117505 7.145016 5.828648 48 H 7.844170 8.946319 8.938182 7.824791 6.542701 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384308 32 H 5.560179 5.493274 6.270944 7.038423 7.091795 33 H 3.049553 3.542918 3.917725 3.899512 3.446033 34 H 3.196782 3.609133 4.993479 5.876980 5.634950 35 H 2.758419 4.040123 4.998659 5.055697 4.099467 36 H 7.296781 8.316169 9.604989 10.031185 9.209371 37 H 8.304627 9.118476 10.487289 11.129033 10.480091 38 H 10.013918 10.597578 11.981764 12.807445 12.337648 39 H 8.132121 8.174925 9.462280 10.593245 10.567477 40 H 5.898404 6.137842 7.480917 8.486481 8.320497 41 H 2.146027 1.081634 2.146001 3.402901 3.867498 42 H 3.908179 3.404864 2.147681 1.083161 2.162233 43 H 3.410118 3.868864 3.377281 2.162213 1.083387 44 H 2.752547 3.992747 4.928282 4.987526 4.058877 45 H 3.461352 4.469156 5.690071 6.121617 5.430933 46 H 3.332390 3.678431 4.770698 5.476154 5.248321 47 H 4.010200 4.743024 5.666771 5.989990 5.425562 48 H 2.668766 3.205892 3.956704 4.270968 3.875657 31 32 33 34 35 31 C 0.000000 32 H 6.400372 0.000000 33 H 2.984015 4.162694 0.000000 34 H 4.434794 5.024612 4.939234 0.000000 35 H 2.823825 7.125648 4.718244 3.491069 0.000000 36 H 7.845894 8.834829 8.538009 5.235770 5.212359 37 H 9.101429 8.414167 9.218490 5.622411 6.806256 38 H 10.990936 9.136419 10.836844 6.999283 8.928248 39 H 9.422655 7.413297 9.462669 4.996018 8.072209 40 H 7.124822 6.524296 7.562880 2.752505 5.623857 41 H 3.367017 5.155032 4.125729 3.169518 4.522619 42 H 3.386795 7.796928 4.661515 6.930391 6.062988 43 H 2.135598 7.884383 3.962097 6.556523 4.572162 44 H 2.821545 5.160972 2.696452 3.633614 2.562780 45 H 4.113803 4.605196 3.796815 2.539770 3.070244 46 H 4.258956 7.389608 6.179876 2.648057 3.061398 47 H 4.432715 8.586347 6.758265 3.889286 2.512527 48 H 3.076795 7.833445 5.640705 3.743053 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336599 0.000000 38 H 4.726909 2.457403 0.000000 39 H 6.291848 4.957326 4.303442 0.000000 40 H 4.747468 4.298084 4.956549 2.472128 0.000000 41 H 8.219351 8.790198 10.065177 7.333040 5.455580 42 H 11.095111 12.212104 13.878812 11.571699 9.507921 43 H 9.719351 11.123947 13.085607 11.529305 9.238715 44 H 5.985855 7.000227 8.945409 8.242337 6.075916 45 H 4.836264 5.447278 7.241118 6.598874 4.561216 46 H 5.816750 6.899193 8.475810 6.380835 4.040741 47 H 5.393056 7.007454 8.908441 7.556033 5.157833 48 H 6.714316 8.125867 9.936825 8.085840 5.700274 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518512 0.000000 44 H 4.475551 5.984471 4.538680 0.000000 45 H 4.538517 7.176781 6.087468 1.771965 0.000000 46 H 3.518046 6.436037 6.082754 4.762082 4.411233 47 H 4.911900 6.909452 6.005992 4.907006 4.852957 48 H 3.563900 5.172209 4.573854 4.424167 4.756208 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319166 0.0729739 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4792524471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4367963012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000016 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3666 3665. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 3042 2472. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000281 0.000001782 0.000001275 2 9 0.000000405 0.000001911 0.000001238 3 9 -0.000001677 -0.000000493 -0.000000622 4 8 -0.000000400 -0.000000222 -0.000000527 5 7 0.000001370 -0.000000657 0.000000063 6 7 0.000001741 -0.000000965 -0.000000504 7 7 0.000002143 -0.000001761 -0.000000252 8 7 -0.000000026 0.000000666 0.000000134 9 7 -0.000000178 -0.000003167 -0.000002068 10 6 0.000002068 -0.000001405 -0.000000684 11 6 0.000002158 -0.000000290 0.000000065 12 6 0.000000909 0.000000460 0.000000549 13 6 -0.000000137 0.000000253 0.000000328 14 6 -0.000000434 0.000001121 0.000000785 15 6 -0.000001644 0.000001222 0.000000396 16 6 -0.000000443 0.000001231 0.000000602 17 6 0.000000132 0.000001243 0.000000998 18 6 -0.000000058 0.000000321 0.000000006 19 6 -0.000000173 -0.000002373 -0.000001547 20 6 0.000000026 -0.000000373 -0.000000162 21 6 0.000000544 -0.000000327 -0.000000133 22 6 0.000000462 -0.000001099 -0.000000608 23 6 0.000000011 -0.000001819 -0.000001219 24 6 -0.000000709 -0.000001685 -0.000001239 25 6 -0.000000568 -0.000000973 -0.000000603 26 6 -0.000000397 0.000000681 0.000000240 27 6 -0.000000861 -0.000000017 -0.000000187 28 6 -0.000000969 0.000000048 -0.000000388 29 6 -0.000000880 0.000000759 0.000000402 30 6 -0.000000300 0.000001336 0.000000813 31 6 -0.000000023 0.000001190 0.000000664 32 1 0.000002206 -0.000002408 -0.000001004 33 1 0.000001729 -0.000000142 0.000000398 34 1 -0.000000608 -0.000000396 -0.000000079 35 1 -0.000000209 0.000001756 0.000001167 36 1 0.000000358 0.000001442 0.000001027 37 1 0.000000856 0.000000159 0.000000326 38 1 0.000000813 -0.000001190 -0.000000533 39 1 -0.000001010 -0.000002221 -0.000001663 40 1 -0.000000928 -0.000000945 -0.000000873 41 1 -0.000001062 -0.000000615 -0.000000614 42 1 -0.000001006 0.000000784 0.000000275 43 1 -0.000000070 0.000001901 0.000001131 44 1 0.000001408 0.000000846 0.000000839 45 1 0.000001187 0.000000235 0.000000548 46 1 -0.000002107 0.000000837 0.000000041 47 1 -0.000002040 0.000001851 0.000000710 48 1 -0.000001892 0.000001506 0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003167 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000422 RMS 0.000000116 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 DE= -8.00D-11 DEPred=-2.49D-12 R= 3.22D+01 Trust test= 3.22D+01 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00183 0.00215 0.00315 0.00474 0.00602 Eigenvalues --- 0.00730 0.00823 0.01098 0.01246 0.01542 Eigenvalues --- 0.01648 0.01717 0.01822 0.01892 0.01926 Eigenvalues --- 0.01998 0.02042 0.02123 0.02150 0.02193 Eigenvalues --- 0.02210 0.02223 0.02273 0.02291 0.02346 Eigenvalues --- 0.02394 0.02548 0.02630 0.02803 0.03025 Eigenvalues --- 0.03163 0.03481 0.04251 0.04570 0.04794 Eigenvalues --- 0.05088 0.05121 0.05306 0.05465 0.05493 Eigenvalues --- 0.05776 0.05939 0.06317 0.06652 0.07319 Eigenvalues --- 0.07545 0.08228 0.08384 0.09218 0.11024 Eigenvalues --- 0.11505 0.12787 0.13170 0.13983 0.14258 Eigenvalues --- 0.14722 0.14940 0.14996 0.15180 0.15698 Eigenvalues --- 0.15776 0.15932 0.15962 0.16344 0.16424 Eigenvalues --- 0.17056 0.17495 0.18334 0.19329 0.20064 Eigenvalues --- 0.20172 0.20561 0.21359 0.21893 0.22336 Eigenvalues --- 0.22603 0.22649 0.23047 0.23303 0.23703 Eigenvalues --- 0.24159 0.24869 0.25724 0.26225 0.26817 Eigenvalues --- 0.27493 0.29020 0.29230 0.30039 0.30342 Eigenvalues --- 0.31113 0.32257 0.33188 0.34144 0.34308 Eigenvalues --- 0.34375 0.34597 0.34741 0.35010 0.35243 Eigenvalues --- 0.35406 0.35461 0.35578 0.35583 0.35661 Eigenvalues --- 0.35862 0.36124 0.36327 0.36470 0.36805 Eigenvalues --- 0.37544 0.38886 0.38995 0.39415 0.40956 Eigenvalues --- 0.41571 0.41887 0.42802 0.43528 0.44008 Eigenvalues --- 0.44712 0.45784 0.46267 0.46546 0.47999 Eigenvalues --- 0.48519 0.48790 0.49079 0.49494 0.50504 Eigenvalues --- 0.51098 0.52255 0.53469 0.56609 0.58595 Eigenvalues --- 0.60854 0.66539 1.27155 En-DIIS/RFO-DIIS IScMMF= 0 using points: 201 200 199 198 197 RFO step: Lambda=-8.97210120D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.12960 0.72850 0.00302 0.13820 0.00068 Iteration 1 RMS(Cart)= 0.00000900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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0.01591 D89 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00403 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13508 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10964 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02718 0.00000 0.00000 0.00000 0.00000 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02217 0.00000 0.00000 0.00000 0.00000 -0.02217 D106 3.10870 0.00000 0.00000 0.00000 0.00000 3.10870 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.514654D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927631 6.677163 2 9 0 -2.007180 10.812290 2.835670 3 9 0 2.411853 9.469675 -0.000260 4 8 0 1.072980 8.393453 4.471027 5 7 0 1.117293 11.169560 5.084520 6 7 0 2.151590 10.906403 5.915085 7 7 0 2.699978 12.550460 4.462612 8 7 0 -0.511363 7.358188 6.486195 9 7 0 3.789787 4.282016 11.978683 10 6 0 3.071513 11.759025 5.503607 11 6 0 1.464416 12.145026 4.227305 12 6 0 -0.104903 10.396113 5.145251 13 6 0 -0.064509 9.169015 4.193342 14 6 0 -1.365193 8.319389 4.372094 15 6 0 -1.373703 7.104178 3.433479 16 6 0 -1.499355 7.859264 5.800297 17 6 0 -2.209256 7.235649 8.040486 18 6 0 -0.890930 7.007122 7.765299 19 6 0 2.997869 4.744367 11.268499 20 6 0 0.109709 6.429039 8.681389 21 6 0 -0.108381 6.398531 10.064209 22 6 0 0.832838 5.843712 10.916367 23 6 0 2.017539 5.316284 10.389658 24 6 0 2.251318 5.349036 9.010578 25 6 0 1.300640 5.902681 8.167357 26 6 0 0.062357 9.652420 2.751272 27 6 0 1.187877 9.325567 1.997016 28 6 0 1.313105 9.799836 0.701458 29 6 0 0.352733 10.600407 0.105757 30 6 0 -0.775802 10.932649 0.846851 31 6 0 -0.899416 10.457763 2.141267 32 1 0 4.042492 11.816308 5.974904 33 1 0 0.795170 12.524377 3.468601 34 1 0 0.904883 7.946721 5.320350 35 1 0 -2.219821 8.956949 4.135780 36 1 0 -2.757768 7.022022 8.945704 37 1 0 -1.011565 6.825658 10.485806 38 1 0 0.658253 5.825564 11.985922 39 1 0 3.170056 4.940561 8.605504 40 1 0 1.475474 5.924361 7.098206 41 1 0 1.961235 8.705592 2.430006 42 1 0 0.485211 10.953982 -0.909464 43 1 0 -1.559168 11.555906 0.432587 44 1 0 -0.946179 11.045191 4.900585 45 1 0 -0.210394 10.061391 6.177540 46 1 0 -0.494476 6.482336 3.614597 47 1 0 -2.270264 6.502753 3.599897 48 1 0 -1.365005 7.426584 2.389905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904077 0.000000 3 F 8.727957 5.419683 0.000000 4 O 4.649238 4.244119 4.789911 0.000000 5 N 5.471774 3.866173 5.515477 2.843432 0.000000 6 N 5.993299 5.175618 6.092884 3.092510 1.352354 7 N 7.660526 5.274989 5.430606 4.464068 2.190559 8 N 2.553187 5.243531 7.421433 2.764565 4.375360 9 N 9.348876 12.642942 13.126522 8.980526 10.104948 10 C 7.268695 5.814406 5.997402 4.048139 2.083766 11 C 6.607262 3.970493 5.091900 3.779805 1.344189 12 C 4.096424 3.020931 5.802468 2.419221 1.447643 13 C 4.035577 2.884024 4.879453 1.404452 2.488581 14 C 2.848903 2.997883 5.891241 2.441303 3.846265 15 C 3.717709 3.809037 5.631747 2.953809 5.045624 16 C 1.733276 4.215123 7.178958 2.944354 4.279865 17 C 1.718019 6.318489 9.539346 4.985440 5.939639 18 C 2.539618 6.326655 8.790703 4.078123 5.342792 19 C 8.191634 11.531817 12.233433 7.951519 9.113796 20 C 3.986087 7.607006 9.482424 4.744888 6.035332 21 C 4.704327 8.679775 10.820215 6.054669 7.004449 22 C 6.078639 9.902027 11.610927 6.935506 7.902912 23 C 6.760641 10.171882 11.196274 6.737311 7.950835 24 C 6.292521 9.279625 9.909623 5.591465 7.111853 25 C 4.975500 7.966983 8.981548 4.463029 6.105532 26 C 5.265179 2.373900 3.622769 2.358795 2.976348 27 C 6.429378 3.622440 2.346912 2.646274 3.596939 28 C 7.599729 4.074827 1.344865 4.030536 4.596272 29 C 7.843493 3.614763 2.351546 4.944187 5.069178 30 C 6.923742 2.342259 3.608190 4.795849 4.647340 31 C 5.599875 1.354631 4.065336 3.685038 3.638201 32 H 8.069184 6.889221 6.623312 4.774472 3.125357 33 H 6.765680 3.344400 4.896720 4.259879 2.133187 34 H 4.127230 4.781760 5.735785 0.974256 3.238430 35 H 2.848820 2.275476 6.230740 3.357448 4.114861 36 H 2.453914 7.229248 10.618204 6.047990 6.864904 37 H 4.432358 8.683839 11.343200 6.555979 7.250890 38 H 6.777355 10.756351 12.650028 7.952339 8.740616 39 H 7.114993 9.724811 9.754328 5.780492 7.443896 40 H 4.914951 7.361382 7.989636 3.627739 5.629862 41 H 6.571684 4.511214 2.587097 2.247709 3.718847 42 H 8.877667 4.500901 2.596492 5.987609 6.031072 43 H 7.363063 2.555091 4.506521 5.765268 5.380817 44 H 4.130918 2.333204 6.146293 3.360541 2.075383 45 H 3.541878 3.867866 6.737323 2.709474 2.045846 46 H 4.208363 4.652258 5.517076 2.615867 5.169966 47 H 3.467282 4.384673 6.609537 3.938387 5.954724 48 H 4.613206 3.474780 4.914445 3.348086 5.237616 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472954 6.431741 0.000000 9 N 9.128714 11.227028 7.624313 0.000000 10 C 1.320052 1.359440 5.759327 9.917066 0.000000 11 C 2.203405 1.321499 5.649788 11.283534 2.088229 12 C 2.438196 3.602023 3.345494 9.962258 3.474992 13 C 3.300608 4.375965 2.955664 9.967442 4.273123 14 C 4.630467 5.868200 2.474339 10.036652 5.726759 15 C 5.748301 6.878661 3.182330 10.375294 6.761137 16 C 4.756851 6.436701 1.302944 8.885054 6.015729 17 C 6.083481 8.071491 2.305141 7.760274 7.401567 18 C 5.280589 7.384508 1.379647 6.862064 6.587624 19 C 8.206456 10.360691 6.482068 1.159855 9.079914 20 C 5.645220 7.872698 2.463316 5.387470 6.875997 21 C 6.530208 8.781287 3.726328 4.831207 7.723064 22 C 7.237594 9.493030 4.871031 3.508697 8.324696 23 C 7.161649 9.377041 5.079542 2.595298 8.154341 24 C 6.362103 8.529115 4.247542 3.509283 7.352518 25 C 5.552844 7.737974 2.868477 4.832040 6.672954 26 C 3.993379 4.276022 4.420667 11.308407 4.590005 27 C 4.333480 4.331921 5.187554 11.482204 4.665402 28 C 5.395318 4.861649 6.538617 12.796722 5.476409 29 C 6.089155 5.319253 7.208928 13.881707 6.153937 30 C 5.852974 5.269923 6.681984 13.747480 6.096729 31 C 4.873563 4.766934 5.351295 12.526102 5.363477 32 H 2.099290 2.151360 6.393266 9.637156 1.080834 33 H 3.231563 2.148728 6.123922 12.219892 3.147817 34 H 3.266145 5.015226 1.926479 8.129338 4.388796 35 H 5.106420 6.101194 3.316522 10.930760 6.141725 36 H 6.955204 8.969321 3.347913 7.718619 8.262429 37 H 6.895615 9.100976 4.065793 5.634872 8.113688 38 H 8.056056 10.295293 5.827859 3.491289 9.113188 39 H 6.623209 8.677274 4.887662 3.492289 7.491523 40 H 5.165042 7.235396 2.525458 5.645564 6.255669 41 H 4.126207 4.411376 4.937804 10.681238 4.472493 42 H 7.025208 6.026038 8.283638 14.884209 6.961646 43 H 6.652020 5.947316 7.440760 14.657187 6.870204 44 H 3.262613 3.968894 4.036981 10.875173 4.124929 45 H 2.522279 4.196035 2.737363 9.113499 3.755936 46 H 5.645023 6.909833 3.002246 9.651645 6.642897 47 H 6.656202 7.875426 3.486577 10.576386 7.732211 48 H 6.074741 6.861072 4.184851 11.331587 6.938867 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345954 1.553555 0.000000 14 C 4.760583 2.549290 1.563840 0.000000 15 C 5.839112 3.921333 2.560260 1.535516 0.000000 16 C 5.442977 2.968027 2.521217 1.506478 2.487523 17 C 7.220678 4.774853 4.810235 3.917146 4.684010 18 C 6.668067 4.355198 4.256246 3.668898 4.359719 19 C 10.329552 8.891771 8.888955 8.909405 9.277224 20 C 7.372015 5.318647 5.261215 4.931407 5.495168 21 C 8.340584 6.338519 6.491886 6.137544 6.787161 22 C 9.211351 7.410094 7.553935 7.334018 7.902607 23 C 9.214785 7.603502 7.587674 7.528120 7.942639 24 C 8.347718 6.779788 6.569708 6.589209 6.879340 25 C 7.383610 5.594605 5.322158 5.229834 5.568240 26 C 3.218311 2.512407 1.526217 2.538097 3.003533 27 C 3.605553 3.567734 2.533145 3.629264 3.682348 28 C 4.237265 4.702509 3.806443 4.778972 4.685024 29 C 4.539697 5.064353 4.351014 5.133805 5.126201 30 C 4.232719 4.383403 3.849071 4.427624 4.658898 31 C 3.575768 3.107889 2.562997 3.125089 3.625093 32 H 3.131873 4.461633 5.200921 6.636301 7.615653 33 H 1.080477 2.854960 3.538751 4.813044 5.838134 34 H 4.374196 2.655155 1.924544 2.488236 3.076055 35 H 4.872968 2.750109 2.166484 1.092115 2.154508 36 H 8.144648 5.732855 5.869256 4.953819 5.683925 37 H 8.578752 6.487812 6.781101 6.303471 7.067109 38 H 10.039006 8.262391 8.510309 8.263406 8.883016 39 H 8.601287 7.243049 6.914435 7.064469 7.216427 40 H 6.851195 5.129151 4.619260 4.608388 4.789572 41 H 3.912393 3.807800 2.725391 3.871174 3.833184 42 H 5.363191 6.108929 5.433868 6.185461 6.094072 43 H 4.887639 5.066479 4.698355 5.102195 5.371931 44 H 2.733846 1.090371 2.190336 2.808001 4.226909 45 H 3.309070 1.090316 2.180518 2.761841 4.198603 46 H 6.023183 4.220465 2.781737 2.169497 1.092031 47 H 6.795346 4.715417 3.510909 2.171545 1.092350 48 H 5.800462 4.242392 2.824843 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734911 6.613676 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716938 3.034781 2.503548 3.719592 1.400245 22 C 5.972918 4.411634 3.775464 2.453552 2.420878 23 C 6.316450 5.202727 4.266777 1.435443 2.792172 24 C 5.538475 4.939343 3.764797 2.453808 2.421005 25 C 4.155859 3.756630 2.486849 3.720129 1.399857 26 C 3.866640 6.243139 5.748637 10.259111 6.749719 27 C 4.882233 7.240980 6.555129 10.498755 7.364316 28 C 6.137907 8.534835 7.909164 11.834633 8.745841 29 C 6.585733 8.991402 8.551432 12.880092 9.539436 30 C 5.874168 8.214073 7.955372 12.694337 9.080012 31 C 4.527762 6.848247 6.598238 11.451555 7.747396 32 H 6.811810 8.020811 7.118458 8.895265 7.198230 33 H 5.697801 7.609163 7.193376 11.234717 8.049607 34 H 2.453235 4.195549 3.175779 7.072209 3.772565 35 H 2.120047 4.267285 4.329109 9.790088 5.699088 36 H 3.489722 1.079778 2.208769 6.611388 2.940053 37 H 4.822891 2.753569 2.729219 4.584751 2.161129 38 H 6.859532 5.077146 4.648624 2.675348 3.403678 39 H 6.179920 5.875685 4.633382 2.675759 3.403976 40 H 3.778628 4.023009 2.686495 4.593628 2.150926 41 H 4.904163 7.143614 6.283709 9.740886 6.905840 42 H 7.650926 10.059212 9.629277 13.898761 10.611341 43 H 6.517749 8.773105 8.654863 13.586046 9.854575 44 H 3.356429 5.095778 4.951327 9.788066 6.059557 45 H 2.579360 3.930755 3.508941 8.030041 4.423313 46 H 2.771823 4.805877 4.202488 8.590648 5.102966 47 H 2.697440 4.501077 4.416733 9.468506 5.611708 48 H 3.440354 5.716493 5.412538 10.249800 6.538551 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426689 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.005997 9.042603 8.998319 7.905034 6.702825 27 C 8.679137 9.581450 9.338048 8.132266 7.057051 28 C 10.062336 10.964758 10.698583 9.472662 8.421854 29 C 10.818464 11.820573 11.681274 10.510821 9.378516 30 C 10.293851 11.396498 11.419785 10.343434 9.121513 31 C 8.937344 10.064420 10.147877 9.122152 7.867832 32 H 7.956411 8.389984 8.114235 7.365408 6.877179 33 H 9.046792 10.005095 10.067365 9.182560 8.135151 34 H 5.091935 5.978565 5.818513 4.709420 3.527063 35 H 6.793376 8.061472 8.385742 7.534705 6.162452 36 H 2.942626 4.261969 5.272391 5.281480 4.281287 37 H 1.084400 2.133407 3.385694 3.873385 3.401967 38 H 2.146858 1.083862 2.157564 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147641 40 H 3.395675 3.872704 3.390759 2.142451 1.083569 41 H 8.239351 9.026736 8.651396 7.392871 6.419493 42 H 11.896469 12.887435 12.720135 11.530038 10.419657 43 H 11.021409 12.176227 12.282874 11.252865 9.998207 44 H 6.996883 8.149228 8.469589 7.717656 6.493489 45 H 5.341643 6.429123 6.724705 6.024319 4.851542 46 H 6.461702 7.448856 7.319246 6.159575 4.928090 47 H 6.817033 7.974604 8.117502 7.145015 5.828648 48 H 7.844167 8.946315 8.938179 7.824788 6.542699 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384308 32 H 5.560188 5.493287 6.270961 7.038439 7.091808 33 H 3.049543 3.542903 3.917711 3.899504 3.446030 34 H 3.196782 3.609134 4.993480 5.876981 5.634950 35 H 2.758419 4.040123 4.998659 5.055697 4.099468 36 H 7.296785 8.316170 9.604990 10.031187 9.209376 37 H 8.304631 9.118477 10.487291 11.129036 10.480096 38 H 10.013924 10.597583 11.981769 12.807451 12.337656 39 H 8.132123 8.174926 9.462280 10.593246 10.567479 40 H 5.898403 6.137838 7.480913 8.486478 8.320495 41 H 2.146027 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752545 3.992745 4.928280 4.987523 4.058874 45 H 3.461352 4.469158 5.690073 6.121618 5.430933 46 H 3.332390 3.678429 4.770695 5.476151 5.248319 47 H 4.010198 4.743021 5.666766 5.989983 5.425556 48 H 2.668763 3.205886 3.956697 4.270961 3.875651 31 32 33 34 35 31 C 0.000000 32 H 6.400381 0.000000 33 H 2.984013 4.162694 0.000000 34 H 4.434794 5.024613 4.939226 0.000000 35 H 2.823826 7.125649 4.718246 3.491066 0.000000 36 H 7.845900 8.834838 8.538029 5.235769 5.212360 37 H 9.101434 8.414173 9.218506 5.622409 6.806255 38 H 10.990944 9.136434 10.836864 6.999285 8.928248 39 H 9.422658 7.413305 9.462670 4.996022 8.072210 40 H 7.124822 6.524296 7.562874 2.752506 5.623857 41 H 3.367017 5.155045 4.125713 3.169519 4.522618 42 H 3.386795 7.796946 4.661508 6.930391 6.062988 43 H 2.135598 7.884395 3.962099 6.556523 4.572164 44 H 2.821542 5.160971 2.696455 3.633614 2.562781 45 H 4.113802 4.605196 3.796816 2.539773 3.070240 46 H 4.258956 7.389614 6.179868 2.648060 3.061398 47 H 4.432711 8.586351 6.758260 3.889288 2.512527 48 H 3.076791 7.833449 5.640695 3.743053 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336600 0.000000 38 H 4.726906 2.457403 0.000000 39 H 6.291845 4.957326 4.303442 0.000000 40 H 4.747467 4.298084 4.956549 2.472128 0.000000 41 H 8.219350 8.790199 10.065180 7.333040 5.455575 42 H 11.095113 12.212107 13.878818 11.571699 9.507917 43 H 9.719357 11.123953 13.085616 11.529307 9.238714 44 H 5.985877 7.000244 8.945430 8.242349 6.075924 45 H 4.836280 5.447292 7.241138 6.598889 4.561227 46 H 5.816739 6.899186 8.475802 6.380832 4.040739 47 H 5.393047 7.007448 8.908435 7.556033 5.157835 48 H 6.714310 8.125863 9.936820 8.085837 5.700272 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475550 5.984468 4.538678 0.000000 45 H 4.538521 7.176783 6.087468 1.771965 0.000000 46 H 3.518045 6.436034 6.082752 4.762085 4.411238 47 H 4.911897 6.909444 6.005986 4.907009 4.852959 48 H 3.563895 5.172202 4.573849 4.424166 4.756208 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319165 0.0729738 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4787025623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4362464284 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000008 0.000000 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3666 3568. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000086 0.000002024 0.000001241 2 9 0.000000382 0.000001843 0.000001246 3 9 -0.000001555 -0.000000527 -0.000000689 4 8 -0.000000473 -0.000000328 -0.000000239 5 7 0.000001513 -0.000000451 0.000000075 6 7 0.000001761 -0.000001288 -0.000000407 7 7 0.000002178 -0.000001277 -0.000000228 8 7 -0.000000361 0.000000300 0.000000176 9 7 -0.000000039 -0.000003104 -0.000001877 10 6 0.000002081 -0.000001779 -0.000000691 11 6 0.000001724 -0.000000487 0.000000056 12 6 0.000001028 0.000000312 0.000000437 13 6 -0.000000079 0.000000413 0.000000237 14 6 -0.000000654 0.000001254 0.000000657 15 6 -0.000001691 0.000001388 0.000000481 16 6 -0.000000258 0.000001000 0.000000611 17 6 0.000000229 0.000001249 0.000000792 18 6 -0.000000037 0.000000463 0.000000318 19 6 -0.000000174 -0.000002487 -0.000001737 20 6 -0.000000073 -0.000000302 -0.000000180 21 6 0.000000430 -0.000000352 -0.000000155 22 6 0.000000526 -0.000001091 -0.000000530 23 6 -0.000000045 -0.000001752 -0.000001078 24 6 -0.000000568 -0.000001724 -0.000001235 25 6 -0.000000553 -0.000001045 -0.000000767 26 6 -0.000000406 0.000000556 0.000000295 27 6 -0.000000826 -0.000000042 -0.000000305 28 6 -0.000001067 0.000000058 -0.000000152 29 6 -0.000000847 0.000000766 0.000000307 30 6 -0.000000257 0.000001380 0.000000718 31 6 -0.000000070 0.000001251 0.000000785 32 1 0.000002273 -0.000002435 -0.000001019 33 1 0.000001686 0.000000023 0.000000367 34 1 -0.000000402 -0.000000311 -0.000000382 35 1 -0.000000265 0.000001793 0.000001058 36 1 0.000000455 0.000001478 0.000001022 37 1 0.000000928 0.000000117 0.000000274 38 1 0.000000884 -0.000001110 -0.000000513 39 1 -0.000001034 -0.000002249 -0.000001638 40 1 -0.000001003 -0.000000966 -0.000000808 41 1 -0.000001080 -0.000000605 -0.000000619 42 1 -0.000000992 0.000000826 0.000000299 43 1 -0.000000068 0.000001912 0.000001191 44 1 0.000001373 0.000000873 0.000000875 45 1 0.000001254 0.000000228 0.000000438 46 1 -0.000002003 0.000000772 0.000000032 47 1 -0.000001994 0.000001927 0.000000746 48 1 -0.000001915 0.000001506 0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003104 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000272 RMS 0.000000068 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 201 202 DE= 3.27D-11 DEPred=-1.51D-11 R=-2.16D+00 Trust test=-2.16D+00 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00050 0.00115 0.00169 0.00275 Eigenvalues --- 0.00359 0.00588 0.00790 0.00984 0.01110 Eigenvalues --- 0.01434 0.01525 0.01615 0.01765 0.01846 Eigenvalues --- 0.01858 0.01934 0.01995 0.02064 0.02086 Eigenvalues --- 0.02113 0.02160 0.02183 0.02206 0.02225 Eigenvalues --- 0.02293 0.02360 0.02471 0.02600 0.02729 Eigenvalues --- 0.02936 0.03279 0.03680 0.04088 0.04200 Eigenvalues --- 0.04489 0.04699 0.04851 0.05071 0.05392 Eigenvalues --- 0.05476 0.05728 0.05810 0.06649 0.06889 Eigenvalues --- 0.07303 0.08098 0.08429 0.08690 0.10204 Eigenvalues --- 0.11131 0.11818 0.12515 0.12906 0.13639 Eigenvalues --- 0.14255 0.14579 0.14835 0.15082 0.15257 Eigenvalues --- 0.15530 0.15600 0.15899 0.15963 0.16381 Eigenvalues --- 0.16643 0.17095 0.17548 0.18125 0.18512 Eigenvalues --- 0.19242 0.20263 0.20808 0.21039 0.21773 Eigenvalues --- 0.22203 0.22330 0.22634 0.23174 0.23789 Eigenvalues --- 0.24001 0.24735 0.25032 0.25416 0.27116 Eigenvalues --- 0.27412 0.27900 0.28226 0.29750 0.30187 Eigenvalues --- 0.30583 0.31808 0.32760 0.33136 0.33509 Eigenvalues --- 0.34083 0.34347 0.34563 0.34803 0.35039 Eigenvalues --- 0.35102 0.35357 0.35433 0.35482 0.35610 Eigenvalues --- 0.35683 0.35796 0.36035 0.36132 0.36228 Eigenvalues --- 0.36838 0.37331 0.37600 0.38056 0.39417 Eigenvalues --- 0.40817 0.41569 0.41944 0.43074 0.43394 Eigenvalues --- 0.43689 0.44564 0.45441 0.45830 0.46700 Eigenvalues --- 0.47551 0.47838 0.48466 0.49338 0.49521 Eigenvalues --- 0.50480 0.52292 0.53515 0.57193 0.58084 Eigenvalues --- 0.60467 0.65302 1.24943 Eigenvalue 1 is 3.39D-07 Eigenvector: D50 D48 D52 D106 D101 1 -0.36937 -0.34134 -0.31172 -0.23106 0.22669 D51 D49 D15 D76 D53 1 -0.20127 -0.17324 0.15356 0.15216 -0.14362 En-DIIS/RFO-DIIS IScMMF= 0 using points: 202 201 200 199 198 RFO step: Lambda=-2.74640866D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.76533 0.40169 0.73195 -0.02176 -0.87722 Iteration 1 RMS(Cart)= 0.00006245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 -0.00001 -0.00001 2.54142 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 -0.00001 -0.00001 2.49453 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 -0.00001 -0.00001 2.49726 R13 2.46221 0.00000 0.00000 -0.00001 -0.00001 2.46220 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19180 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00001 0.00002 2.93581 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 -0.00001 -0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 -0.00001 -0.00001 2.84682 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64534 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00001 0.00001 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00001 0.00001 1.56333 A2 1.86067 0.00000 0.00000 -0.00001 -0.00001 1.86066 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00001 0.00001 2.11295 A5 2.25557 0.00000 0.00000 -0.00001 -0.00001 2.25556 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78571 0.00000 0.00000 0.00001 0.00001 1.78572 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 -0.00001 -0.00001 2.00894 A10 2.12276 0.00000 0.00000 0.00001 0.00001 2.12277 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00001 0.00001 1.86026 A18 1.93132 0.00000 0.00000 -0.00002 -0.00002 1.93130 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91789 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92945 0.00000 0.00000 -0.00001 -0.00001 1.92944 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91502 0.00000 0.00000 0.00001 0.00001 1.91503 A25 1.90809 0.00000 0.00000 -0.00002 -0.00002 1.90807 A26 1.92753 0.00000 0.00000 0.00001 0.00001 1.92755 A27 1.94411 0.00000 0.00000 0.00001 0.00001 1.94412 A28 1.92663 0.00000 0.00000 -0.00001 -0.00001 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91484 0.00000 0.00000 0.00001 0.00001 1.91485 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.88994 0.00000 0.00000 -0.00001 -0.00001 1.88994 A33 1.92283 0.00000 0.00000 0.00001 0.00001 1.92284 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 -0.00001 -0.00001 1.92876 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89868 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 -0.00001 -0.00001 1.98476 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 0.00000 0.00000 0.00000 0.00000 2.15197 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92594 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10974 A44 2.24727 0.00000 0.00000 0.00002 0.00001 2.24729 A45 1.99295 0.00000 0.00000 0.00001 0.00001 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 -0.00001 -0.00001 2.20843 A48 2.11337 0.00000 0.00000 0.00001 0.00001 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 -0.00001 0.00000 2.07938 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00001 0.00001 2.09186 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 -0.00001 -0.00001 2.09845 A60 2.08790 0.00000 0.00000 0.00001 0.00001 2.08790 A61 2.09570 0.00000 0.00000 -0.00001 -0.00001 2.09569 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00000 -0.00001 -0.00001 2.09922 A67 2.13976 0.00000 0.00000 0.00000 0.00001 2.13977 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 -0.00001 -0.00001 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 -0.00001 -0.00001 2.10252 A77 2.11864 0.00000 0.00000 0.00001 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14149 0.00000 0.00000 0.00001 0.00001 3.14150 A85 3.14191 0.00000 0.00000 -0.00001 -0.00001 3.14190 D1 0.00025 0.00000 0.00000 -0.00001 -0.00001 0.00024 D2 3.12763 0.00000 0.00001 -0.00001 0.00000 3.12763 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11308 0.00000 0.00000 0.00001 0.00001 -3.11307 D5 1.26405 0.00000 0.00000 -0.00002 -0.00002 1.26404 D6 -0.84941 0.00000 0.00000 -0.00002 -0.00002 -0.84944 D7 -2.95043 0.00000 0.00000 -0.00003 -0.00003 -2.95046 D8 0.00509 0.00000 0.00000 0.00001 0.00001 0.00510 D9 3.08665 0.00000 0.00000 0.00000 0.00001 3.08665 D10 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D11 -3.14019 0.00000 0.00000 -0.00001 -0.00001 -3.14020 D12 -3.08129 0.00000 0.00000 0.00001 0.00000 -3.08129 D13 0.06780 0.00000 0.00000 0.00000 -0.00001 0.06780 D14 -1.58285 0.00000 0.00000 0.00001 0.00001 -1.58284 D15 2.55871 0.00000 0.00000 0.00003 0.00004 2.55874 D16 0.51499 0.00000 0.00000 0.00003 0.00003 0.51501 D17 1.48570 0.00000 0.00000 0.00000 0.00001 1.48571 D18 -0.65593 0.00000 0.00000 0.00003 0.00003 -0.65590 D19 -2.69965 0.00000 0.00000 0.00002 0.00003 -2.69962 D20 -0.00262 0.00000 0.00000 -0.00002 -0.00002 -0.00264 D21 3.13200 0.00000 0.00000 0.00000 -0.00001 3.13199 D22 -0.00086 0.00000 0.00000 0.00002 0.00002 -0.00085 D23 -3.13535 0.00000 0.00000 0.00001 0.00001 -3.13535 D24 0.00414 0.00000 0.00000 -0.00001 -0.00001 0.00412 D25 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D26 -0.00852 0.00000 0.00000 0.00002 0.00002 -0.00850 D27 -3.13584 0.00000 -0.00001 0.00002 0.00001 -3.13583 D28 0.01515 0.00000 0.00000 -0.00002 -0.00002 0.01513 D29 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95245 0.00000 0.00001 -0.00001 0.00000 0.95245 D31 3.07461 0.00000 0.00001 -0.00001 -0.00001 3.07460 D32 -1.09227 0.00000 0.00001 0.00000 0.00000 -1.09227 D33 3.07659 0.00000 0.00001 -0.00003 -0.00002 3.07657 D34 -1.08444 0.00000 0.00001 -0.00004 -0.00003 -1.08447 D35 1.03186 0.00000 0.00001 -0.00002 -0.00002 1.03185 D36 -1.11144 0.00000 0.00001 -0.00003 -0.00002 -1.11146 D37 1.01072 0.00000 0.00001 -0.00004 -0.00003 1.01069 D38 3.12702 0.00000 0.00001 -0.00003 -0.00002 3.12700 D39 -1.04222 0.00000 0.00000 0.00001 0.00001 -1.04221 D40 1.08957 0.00000 0.00000 0.00002 0.00002 1.08959 D41 -3.13049 0.00000 0.00000 0.00000 0.00001 -3.13049 D42 3.12837 0.00000 0.00000 0.00001 0.00001 3.12838 D43 -1.02303 0.00000 0.00000 0.00001 0.00002 -1.02301 D44 1.04009 0.00000 0.00000 0.00000 0.00000 1.04010 D45 1.02381 0.00000 0.00000 0.00001 0.00001 1.02382 D46 -3.12759 0.00000 0.00000 0.00002 0.00002 -3.12757 D47 -1.06447 0.00000 0.00000 0.00000 0.00001 -1.06446 D48 -0.02884 0.00000 0.00000 -0.00008 -0.00008 -0.02892 D49 -3.13852 0.00000 0.00000 -0.00004 -0.00004 -3.13856 D50 2.04341 0.00000 -0.00001 -0.00008 -0.00009 2.04333 D51 -1.06627 0.00000 0.00000 -0.00004 -0.00005 -1.06631 D52 -2.13107 0.00000 -0.00001 -0.00007 -0.00007 -2.13114 D53 1.04244 0.00000 0.00000 -0.00003 -0.00004 1.04240 D54 1.00701 0.00000 0.00000 -0.00002 -0.00002 1.00699 D55 3.10349 0.00000 0.00000 -0.00001 -0.00001 3.10347 D56 -1.08917 0.00000 0.00000 -0.00002 -0.00002 -1.08919 D57 -1.13158 0.00000 0.00000 -0.00002 -0.00002 -1.13160 D58 0.96490 0.00000 0.00000 -0.00001 -0.00001 0.96489 D59 3.05543 0.00000 0.00000 -0.00002 -0.00001 3.05542 D60 3.08497 0.00000 0.00000 -0.00002 -0.00002 3.08495 D61 -1.10173 0.00000 0.00000 -0.00001 -0.00001 -1.10174 D62 0.98879 0.00000 0.00000 -0.00002 -0.00001 0.98878 D63 2.36967 0.00000 -0.00001 -0.00001 -0.00003 2.36964 D64 -0.78750 0.00000 -0.00001 -0.00001 -0.00002 -0.78751 D65 -1.76459 0.00000 -0.00001 -0.00001 -0.00002 -1.76461 D66 1.36143 0.00000 -0.00001 0.00000 -0.00001 1.36142 D67 0.30964 0.00000 -0.00001 0.00000 -0.00001 0.30962 D68 -2.84753 0.00000 -0.00001 0.00000 0.00000 -2.84753 D69 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01464 D70 3.13764 0.00000 0.00000 -0.00001 -0.00001 3.13763 D71 3.10443 0.00000 0.00000 0.00000 0.00000 3.10443 D72 -0.02645 0.00000 0.00000 -0.00003 -0.00003 -0.02648 D73 2.83198 0.00000 0.00000 0.00000 0.00000 2.83198 D74 -0.30740 0.00000 0.00001 0.00001 0.00001 -0.30739 D75 -0.32081 0.00000 0.00000 0.00002 0.00003 -0.32078 D76 2.82299 0.00000 0.00001 0.00003 0.00004 2.82303 D77 3.13257 0.00000 0.00000 0.00001 0.00001 3.13258 D78 -0.02757 0.00000 0.00000 0.00000 0.00000 -0.02757 D79 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D80 3.11183 0.00000 0.00000 -0.00001 -0.00001 3.11182 D81 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D82 -0.00112 0.00000 0.00000 -0.00002 -0.00002 -0.00114 D83 0.00755 0.00000 0.00000 0.00001 0.00001 0.00756 D84 -3.14054 0.00000 0.00000 -0.00001 -0.00001 -3.14055 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13920 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11601 0.00000 0.00000 0.00000 0.00000 -3.11601 D88 0.01591 0.00000 0.00000 0.00001 0.00001 0.01592 D89 3.13799 0.00000 0.00000 0.00001 0.00001 3.13800 D90 0.00041 0.00000 0.00000 0.00001 0.00001 0.00042 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14072 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D98 -3.13508 0.00000 0.00000 0.00001 0.00001 -3.13508 D99 3.13841 0.00000 0.00000 -0.00001 -0.00001 3.13840 D100 0.00334 0.00000 0.00000 0.00001 0.00001 0.00335 D101 -3.10964 0.00000 0.00000 0.00005 0.00005 -3.10958 D102 0.02718 0.00000 0.00000 0.00003 0.00003 0.02721 D103 0.00175 0.00000 0.00000 0.00002 0.00002 0.00177 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02217 0.00000 0.00000 -0.00004 -0.00004 -0.02220 D106 3.10870 0.00000 0.00000 -0.00006 -0.00006 3.10864 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 -0.00002 -0.00002 -0.00195 D109 3.13918 0.00000 0.00000 -0.00002 -0.00002 3.13916 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00002 0.00002 -3.13719 D113 -3.14043 0.00000 0.00000 0.00001 0.00001 -3.14042 D114 0.00061 0.00000 0.00000 0.00001 0.00001 0.00062 D115 -0.00083 0.00000 0.00000 -0.00001 -0.00001 -0.00084 D116 3.14021 0.00000 0.00000 -0.00001 -0.00001 3.14020 D117 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00001 0.00001 -3.14034 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13177 0.00000 0.00000 -0.00002 -0.00002 3.13175 D122 0.00072 0.00000 0.00000 0.00001 0.00001 0.00072 D123 -0.00873 0.00000 0.00000 -0.00001 -0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 0.00002 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000386 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-1.453786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.927663 6.677189 2 9 0 -2.007261 10.812176 2.835617 3 9 0 2.411968 9.469879 -0.000160 4 8 0 1.072940 8.393402 4.471007 5 7 0 1.117298 11.169510 5.084494 6 7 0 2.151604 10.906340 5.915040 7 7 0 2.699989 12.550377 4.462552 8 7 0 -0.511382 7.358179 6.486192 9 7 0 3.789829 4.282047 11.978655 10 6 0 3.071530 11.758950 5.503553 11 6 0 1.464421 12.144969 4.227269 12 6 0 -0.104912 10.396085 5.145241 13 6 0 -0.064540 9.168977 4.193330 14 6 0 -1.365219 8.319355 4.372091 15 6 0 -1.373737 7.104132 3.433486 16 6 0 -1.499371 7.859255 5.800297 17 6 0 -2.209259 7.235684 8.040515 18 6 0 -0.890941 7.007125 7.765302 19 6 0 2.997892 4.744391 11.268493 20 6 0 0.109701 6.429047 8.681392 21 6 0 -0.108375 6.398547 10.064216 22 6 0 0.832853 5.843741 10.916372 23 6 0 2.017550 5.316308 10.389665 24 6 0 2.251314 5.349052 9.010582 25 6 0 1.300633 5.902694 8.167360 26 6 0 0.062331 9.652400 2.751263 27 6 0 1.187896 9.325619 1.997045 28 6 0 1.313170 9.799949 0.701513 29 6 0 0.352791 10.600512 0.105806 30 6 0 -0.775799 10.932669 0.846859 31 6 0 -0.899454 10.457719 2.141246 32 1 0 4.042517 11.816226 5.974835 33 1 0 0.795167 12.524321 3.468572 34 1 0 0.904839 7.946691 5.320341 35 1 0 -2.219847 8.956917 4.135780 36 1 0 -2.757772 7.022075 8.945737 37 1 0 -1.011556 6.825677 10.485819 38 1 0 0.658275 5.825599 11.985928 39 1 0 3.170049 4.940574 8.605506 40 1 0 1.475459 5.924359 7.098207 41 1 0 1.961264 8.705665 2.430049 42 1 0 0.485312 10.954145 -0.909389 43 1 0 -1.559169 11.555914 0.432584 44 1 0 -0.946174 11.045173 4.900552 45 1 0 -0.210423 10.061381 6.177536 46 1 0 -0.494504 6.482296 3.614587 47 1 0 -2.270295 6.502704 3.599921 48 1 0 -1.365060 7.426537 2.389912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904037 0.000000 3 F 8.728003 5.419684 0.000000 4 O 4.649217 4.244126 4.789899 0.000000 5 N 5.471745 3.866265 5.515308 2.843433 0.000000 6 N 5.993273 5.175701 6.092685 3.092509 1.352352 7 N 7.660490 5.275079 5.430306 4.464057 2.190552 8 N 2.553181 5.243516 7.421457 2.764550 4.375340 9 N 9.348877 12.642943 13.126467 8.980508 10.104902 10 C 7.268666 5.814497 5.997143 4.048139 2.083764 11 C 6.607231 3.970593 5.091670 3.779805 1.344191 12 C 4.096395 3.020997 5.802387 2.419229 1.447644 13 C 4.035557 2.884035 4.879446 1.404450 2.488583 14 C 2.848903 2.997854 5.891301 2.441288 3.846270 15 C 3.717728 3.808988 5.631896 2.953793 5.045630 16 C 1.733278 4.215096 7.178997 2.944335 4.279851 17 C 1.718020 6.318471 9.539383 4.985432 5.939615 18 C 2.539610 6.326641 8.790721 4.078109 5.342771 19 C 8.191636 11.531825 12.233401 7.951512 9.113761 20 C 3.986079 7.607000 9.482428 4.744878 6.035306 21 C 4.704321 8.679777 10.820207 6.054663 7.004426 22 C 6.078635 9.902030 11.610907 6.935499 7.902881 23 C 6.760642 10.171888 11.196257 6.737307 7.950803 24 C 6.292516 9.279622 9.909616 5.591455 7.111814 25 C 4.975495 7.966974 8.981551 4.463014 6.105491 26 C 5.265174 2.373901 3.622767 2.358797 2.976331 27 C 6.429393 3.622441 2.346911 2.646267 3.596841 28 C 7.599764 4.074833 1.344860 4.030530 4.596149 29 C 7.843523 3.614763 2.351546 4.944181 5.069079 30 C 6.923753 2.342258 3.608192 4.795848 4.647306 31 C 5.599865 1.354632 4.065336 3.685041 3.638220 32 H 8.069160 6.889312 6.623036 4.774476 3.125357 33 H 6.765645 3.344499 4.896505 4.259875 2.133187 34 H 4.127200 4.781756 5.735789 0.974257 3.238415 35 H 2.848814 2.275435 6.230797 3.357435 4.114871 36 H 2.453913 7.229227 10.618241 6.047984 6.864881 37 H 4.432355 8.683847 11.343195 6.555978 7.250877 38 H 6.777351 10.756358 12.650001 7.952333 8.740588 39 H 7.114989 9.724808 9.754322 5.780482 7.443854 40 H 4.914950 7.361370 7.989654 3.627723 5.629824 41 H 6.571700 4.511215 2.587098 2.247696 3.718721 42 H 8.877710 4.500905 2.596487 5.987602 6.030955 43 H 7.363076 2.555092 4.506521 5.765270 5.380803 44 H 4.130908 2.333270 6.146189 3.360539 2.075382 45 H 3.541835 3.867912 6.737265 2.709505 2.045857 46 H 4.208397 4.652214 5.517212 2.615848 5.169962 47 H 3.467311 4.384621 6.609712 3.938368 5.954731 48 H 4.613214 3.474713 4.914634 3.348078 5.237625 6 7 8 9 10 6 N 0.000000 7 N 2.261262 0.000000 8 N 4.472936 6.431714 0.000000 9 N 9.128662 11.226970 7.624314 0.000000 10 C 1.320049 1.359442 5.759307 9.917005 0.000000 11 C 2.203405 1.321492 5.649769 11.283486 2.088231 12 C 2.438200 3.602015 3.345481 9.962230 3.474992 13 C 3.300607 4.375953 2.955651 9.967424 4.273122 14 C 4.630468 5.868190 2.474333 10.036643 5.726758 15 C 5.748298 6.878649 3.182328 10.375283 6.761131 16 C 4.756839 6.436678 1.302940 8.885053 6.015714 17 C 6.083460 8.071462 2.305148 7.760282 7.401543 18 C 5.280571 7.384483 1.379647 6.862071 6.587604 19 C 8.206417 10.360647 6.482075 1.159853 9.079868 20 C 5.645195 7.872667 2.463317 5.387476 6.875970 21 C 6.530188 8.781262 3.726333 4.831217 7.723041 22 C 7.237564 9.492995 4.871035 3.508710 8.324661 23 C 7.161612 9.377001 5.079550 2.595296 8.154299 24 C 6.362057 8.529066 4.247543 3.509272 7.352469 25 C 5.552798 7.737925 2.868477 4.832036 6.672906 26 C 3.993359 4.275982 4.420667 11.308391 4.589981 27 C 4.333371 4.331769 5.187563 11.482170 4.665273 28 C 5.395178 4.861434 6.538635 12.796680 5.476230 29 C 6.089045 5.319074 7.208942 13.881671 6.153794 30 C 5.852935 5.269850 6.681989 13.747459 6.096677 31 C 4.873576 4.766935 5.351290 12.526090 5.363490 32 H 2.099290 2.151362 6.393252 9.637093 1.080834 33 H 3.231563 2.148726 6.123899 12.219845 3.147820 34 H 3.266132 5.015207 1.926457 8.129326 4.388785 35 H 5.106428 6.101190 3.316512 10.930751 6.141731 36 H 6.955186 8.969294 3.347924 7.718642 8.262408 37 H 6.895608 9.100961 4.065802 5.634884 8.113676 38 H 8.056031 10.295262 5.827864 3.491309 9.113158 39 H 6.623156 8.677219 4.887662 3.492266 7.491466 40 H 5.164996 7.235348 2.525458 5.645554 6.255622 41 H 4.126059 4.411189 4.937813 10.681195 4.472321 42 H 7.025073 6.025820 8.283659 14.884167 6.961469 43 H 6.652000 5.947270 7.440767 14.657172 6.870176 44 H 3.262620 3.968877 4.036982 10.875162 4.124928 45 H 2.522306 4.196042 2.737362 9.113491 3.755956 46 H 5.645011 6.909808 3.002262 9.651645 6.642881 47 H 6.656198 7.875418 3.486570 10.576370 7.732207 48 H 6.074742 6.861064 4.184848 11.331580 6.938868 11 12 13 14 15 11 C 0.000000 12 C 2.522711 0.000000 13 C 3.345953 1.553563 0.000000 14 C 4.760584 2.549303 1.563835 0.000000 15 C 5.839115 3.921348 2.560263 1.535518 0.000000 16 C 5.442961 2.968017 2.521202 1.506474 2.487526 17 C 7.220654 4.774833 4.810226 3.917153 4.684028 18 C 6.668047 4.355182 4.256234 3.668892 4.359717 19 C 10.329517 8.891753 8.888947 8.909404 9.277222 20 C 7.371990 5.318629 5.261205 4.931403 5.495165 21 C 8.340563 6.338504 6.491879 6.137544 6.787162 22 C 9.211322 7.410074 7.553926 7.334017 7.902608 23 C 9.214753 7.603484 7.587669 7.528121 7.942642 24 C 8.347680 6.779765 6.569697 6.589204 6.879338 25 C 7.383572 5.594580 5.322144 5.229827 5.568238 26 C 3.218284 2.512403 1.526221 2.538108 3.003563 27 C 3.605427 3.567687 2.533141 3.629298 3.682435 28 C 4.237093 4.702452 3.806442 4.779024 4.685144 29 C 4.539551 5.064305 4.351013 5.133851 5.126308 30 C 4.232662 4.383389 3.849074 4.427650 4.658955 31 C 3.575781 3.107906 2.563004 3.125093 3.625103 32 H 3.131874 4.461636 5.200923 6.636302 7.615648 33 H 1.080477 2.854952 3.538744 4.813041 5.838136 34 H 4.374183 2.655144 1.924534 2.488216 3.076042 35 H 4.872974 2.750121 2.166478 1.092115 2.154513 36 H 8.144624 5.732834 5.869247 4.953825 5.683942 37 H 8.578740 6.487803 6.781099 6.303477 7.067115 38 H 10.038979 8.262373 8.510301 8.263406 8.883017 39 H 8.601246 7.243025 6.914424 7.064462 7.216424 40 H 6.851159 5.129131 4.619247 4.608380 4.789568 41 H 3.912245 3.807738 2.725381 3.871208 3.833279 42 H 5.363019 6.108874 5.433867 6.185517 6.094197 43 H 4.887608 5.066478 4.698361 5.102219 5.371979 44 H 2.733830 1.090371 2.190331 2.808016 4.226925 45 H 3.309075 1.090318 2.180536 2.761855 4.198622 46 H 6.023175 4.220478 2.781739 2.169503 1.092030 47 H 6.795353 4.715433 3.510912 2.171549 1.092351 48 H 5.800469 4.242408 2.824849 2.173973 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431328 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734916 6.613682 5.702222 0.000000 20 C 3.596570 2.537511 1.474680 4.227624 0.000000 21 C 4.716942 3.034777 2.503554 3.719598 1.400246 22 C 5.972921 4.411632 3.775470 2.453559 2.420882 23 C 6.316455 5.202731 4.266786 1.435444 2.792180 24 C 5.538473 4.939344 3.764797 2.453805 2.421004 25 C 4.155856 3.756633 2.486849 3.720132 1.399856 26 C 3.866638 6.243142 5.748634 10.259107 6.749717 27 C 4.882249 7.240996 6.555133 10.498738 7.364315 28 C 6.137938 8.534865 7.909178 11.834612 8.745844 29 C 6.585760 8.991428 8.551443 12.880074 9.539439 30 C 5.874179 8.214085 7.955376 12.694329 9.080012 31 C 4.527756 6.848247 6.598233 11.451553 7.747393 32 H 6.811799 8.020792 7.118443 8.895219 7.198207 33 H 5.697780 7.609135 7.193352 11.234683 8.049580 34 H 2.453208 4.195531 3.175759 7.072207 3.772552 35 H 2.120039 4.267284 4.329100 9.790085 5.699080 36 H 3.489733 1.079779 2.208780 6.611407 2.940061 37 H 4.822900 2.753563 2.729228 4.584757 2.161132 38 H 6.859535 5.077142 4.648630 2.675356 3.403681 39 H 6.179918 5.875687 4.633381 2.675748 3.403974 40 H 3.778625 4.023017 2.686494 4.593628 2.150926 41 H 4.904180 7.143629 6.283712 9.740862 6.905836 42 H 7.650961 10.059247 9.629294 13.898738 10.611347 43 H 6.517761 8.773119 8.654869 13.586043 9.854579 44 H 3.356433 5.095779 4.951331 9.788063 6.059558 45 H 2.579353 3.930726 3.508930 8.030038 4.423305 46 H 2.771841 4.805915 4.202505 8.590659 5.102981 47 H 2.697444 4.501095 4.416724 9.468498 5.611698 48 H 3.440351 5.716504 5.412533 10.249803 6.538550 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407637 1.399683 0.000000 24 C 2.789215 2.426682 1.399138 0.000000 25 C 2.414382 2.789151 2.407583 1.386123 0.000000 26 C 8.005996 9.042599 8.998319 7.905031 6.702820 27 C 8.679131 9.581437 9.338039 8.132259 7.057047 28 C 10.062332 10.964745 10.698574 9.472657 8.421854 29 C 10.818461 11.820561 11.681267 10.510816 9.378515 30 C 10.293851 11.396492 11.419783 10.343430 9.121510 31 C 8.937345 10.064418 10.147878 9.122148 7.867826 32 H 7.956393 8.389953 8.114194 7.365359 6.877132 33 H 9.046768 10.005064 10.067334 9.182523 8.135112 34 H 5.091925 5.978557 5.818512 4.709416 3.527051 35 H 6.793373 8.061468 8.385740 7.534697 6.162442 36 H 2.942632 4.261978 5.272406 5.281491 4.281301 37 H 1.084400 2.133405 3.385694 3.873379 3.401966 38 H 2.146859 1.083862 2.157559 3.408454 3.872988 39 H 3.873188 3.408563 2.157001 1.083981 2.147641 40 H 3.395673 3.872703 3.390765 2.142454 1.083569 41 H 8.239339 9.026716 8.651381 7.392861 6.419487 42 H 11.896468 12.887422 12.720125 11.530033 10.419658 43 H 11.021414 12.176227 12.282876 11.252864 9.998206 44 H 6.996889 8.149228 8.469588 7.717647 6.493479 45 H 5.341633 6.429112 6.724702 6.024313 4.851533 46 H 6.461720 7.448872 7.319264 6.159588 4.928103 47 H 6.817026 7.974598 8.117497 7.145005 5.828639 48 H 7.844167 8.946317 8.938186 7.824792 6.542700 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405794 1.385311 0.000000 29 C 2.825195 2.428896 1.384953 0.000000 30 C 2.443011 2.785971 2.380750 1.390396 0.000000 31 C 1.394880 2.378965 2.720514 2.394060 1.384307 32 H 5.560166 5.493160 6.270777 7.038291 7.091754 33 H 3.049510 3.542785 3.917544 3.899350 3.445964 34 H 3.196783 3.609136 4.993483 5.876980 5.634949 35 H 2.758426 4.040153 4.998709 5.055745 4.099496 36 H 7.296787 8.316185 9.605019 10.031211 9.209386 37 H 8.304634 9.118475 10.487292 11.129038 10.480101 38 H 10.013920 10.597567 11.981752 12.807436 12.337649 39 H 8.132120 8.174920 9.462275 10.593241 10.567475 40 H 5.898401 6.137842 7.480924 8.486487 8.320497 41 H 2.146027 1.081635 2.146001 3.402901 3.867499 42 H 3.908175 3.404861 2.147678 1.083162 2.162237 43 H 3.410117 3.868865 3.377286 2.162213 1.083387 44 H 2.752515 3.992677 4.928199 4.987446 4.058831 45 H 3.461359 4.469133 5.690036 6.121583 5.430921 46 H 3.332410 3.678505 4.770797 5.476236 5.248358 47 H 4.010230 4.743115 5.666905 5.990113 5.425629 48 H 2.668798 3.206000 3.956853 4.271097 3.875719 31 32 33 34 35 31 C 0.000000 32 H 6.400392 0.000000 33 H 2.984021 4.162696 0.000000 34 H 4.434792 5.024609 4.939209 0.000000 35 H 2.823829 7.125656 4.718246 3.491046 0.000000 36 H 7.845897 8.834822 8.538000 5.235755 5.212358 37 H 9.101439 8.414167 9.218490 5.622402 6.806258 38 H 10.990943 9.136408 10.836835 6.999277 8.928246 39 H 9.422654 7.413247 9.462631 4.996021 8.072202 40 H 7.124817 6.524250 7.562840 2.752497 5.623848 41 H 3.367018 5.154872 4.125584 3.169521 4.522646 42 H 3.386796 7.796758 4.661331 6.930391 6.063046 43 H 2.135598 7.884364 3.962061 6.556523 4.572192 44 H 2.821534 5.160973 2.696426 3.633602 2.562798 45 H 4.113816 4.605221 3.796811 2.539785 3.070244 46 H 4.258956 7.389597 6.179858 2.648058 3.061404 47 H 4.432728 8.586345 6.758268 3.889269 2.512538 48 H 3.076798 7.833450 5.640700 3.743049 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336599 0.000000 38 H 4.726912 2.457401 0.000000 39 H 6.291857 4.957319 4.303433 0.000000 40 H 4.747483 4.298085 4.956548 2.472129 0.000000 41 H 8.219366 8.790190 10.065157 7.333031 5.455581 42 H 11.095147 12.212110 13.878801 11.571693 9.507930 43 H 9.719369 11.123963 13.085615 11.529305 9.238717 44 H 5.985878 7.000259 8.945433 8.242336 6.075913 45 H 4.836250 5.447284 7.241126 6.598886 4.561226 46 H 5.816778 6.899209 8.475819 6.380841 4.040749 47 H 5.393063 7.007448 8.908429 7.556022 5.157825 48 H 6.714320 8.125867 9.936822 8.085842 5.700274 41 42 43 44 45 41 H 0.000000 42 H 4.287883 0.000000 43 H 4.950478 2.518515 0.000000 44 H 4.475475 5.984384 4.538651 0.000000 45 H 4.538485 7.176739 6.087464 1.771966 0.000000 46 H 3.518139 6.436135 6.082783 4.762096 4.411266 47 H 4.911999 6.909600 6.006051 4.907031 4.852974 48 H 3.564016 5.172357 4.573900 4.424173 4.756226 46 47 48 46 H 0.000000 47 H 1.775969 0.000000 48 H 1.774623 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319186 0.0729744 0.0655464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4831257614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4406694370 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000061 0.000007 -0.000011 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2919 918. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3647 3622. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002300 0.000002156 0.000000025 2 9 0.000001338 0.000001825 0.000001302 3 9 0.000000925 -0.000001793 -0.000002778 4 8 0.000000333 -0.000000166 0.000001547 5 7 -0.000001366 -0.000001204 -0.000000230 6 7 -0.000000239 -0.000002382 0.000002891 7 7 0.000007949 0.000003109 0.000001519 8 7 0.000002270 -0.000003928 0.000003096 9 7 0.000003237 -0.000005604 0.000001696 10 6 0.000002601 -0.000001111 -0.000004621 11 6 -0.000001110 -0.000003748 0.000000097 12 6 0.000000702 -0.000002002 -0.000002691 13 6 0.000000627 0.000002029 -0.000001348 14 6 -0.000002754 0.000003403 0.000000356 15 6 -0.000002458 0.000002891 0.000000651 16 6 -0.000004753 0.000001361 0.000002780 17 6 0.000002327 0.000001043 -0.000003982 18 6 -0.000000387 0.000001990 0.000005330 19 6 -0.000003952 0.000000816 -0.000005352 20 6 0.000000795 0.000000346 0.000000456 21 6 -0.000000146 0.000000509 -0.000000263 22 6 -0.000000571 -0.000001612 0.000000750 23 6 -0.000000131 -0.000001977 -0.000003062 24 6 0.000000719 -0.000001564 -0.000002561 25 6 -0.000000379 -0.000003201 -0.000000650 26 6 0.000000068 -0.000001625 0.000002971 27 6 0.000000505 0.000000408 -0.000001328 28 6 -0.000006442 0.000002955 0.000002364 29 6 0.000000586 -0.000000859 0.000000350 30 6 0.000001420 0.000001371 -0.000001677 31 6 -0.000000739 0.000002295 0.000002490 32 1 0.000002175 -0.000002636 -0.000001154 33 1 0.000001805 0.000000234 0.000000286 34 1 0.000001399 -0.000000908 -0.000001168 35 1 -0.000000454 0.000000830 0.000000452 36 1 0.000001697 0.000001597 0.000000685 37 1 0.000001227 -0.000000243 -0.000000114 38 1 0.000000403 -0.000000743 -0.000000180 39 1 -0.000000804 -0.000002312 -0.000002158 40 1 -0.000000608 -0.000000622 -0.000000146 41 1 -0.000001329 -0.000000458 -0.000000594 42 1 -0.000001792 0.000000948 0.000000594 43 1 -0.000000276 0.000001816 0.000001273 44 1 0.000000767 0.000001614 0.000001575 45 1 0.000002217 0.000000359 -0.000000782 46 1 -0.000001789 0.000000848 0.000000778 47 1 -0.000001338 0.000002529 0.000000730 48 1 -0.000001975 0.000001414 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007949 RMS 0.000002106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005516 RMS 0.000001112 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 DE= 8.80D-10 DEPred=-1.45D-11 R=-6.05D+01 Trust test=-6.05D+01 RLast= 2.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00001 0.00151 0.00221 0.00238 0.00390 Eigenvalues --- 0.00496 0.00770 0.00822 0.00957 0.01220 Eigenvalues --- 0.01324 0.01521 0.01642 0.01798 0.01853 Eigenvalues --- 0.01874 0.01968 0.02004 0.02059 0.02080 Eigenvalues --- 0.02144 0.02163 0.02198 0.02209 0.02260 Eigenvalues --- 0.02351 0.02413 0.02465 0.02677 0.02710 Eigenvalues --- 0.02974 0.03152 0.03596 0.03700 0.04220 Eigenvalues --- 0.04375 0.04856 0.04956 0.05230 0.05397 Eigenvalues --- 0.05464 0.05706 0.05842 0.06181 0.06907 Eigenvalues --- 0.07149 0.07780 0.08229 0.08543 0.10017 Eigenvalues --- 0.10717 0.11078 0.12856 0.13601 0.14146 Eigenvalues --- 0.14485 0.14724 0.14849 0.15077 0.15388 Eigenvalues --- 0.15614 0.15692 0.15915 0.15961 0.16189 Eigenvalues --- 0.16452 0.16844 0.18140 0.18408 0.19151 Eigenvalues --- 0.19436 0.20333 0.20918 0.21286 0.21618 Eigenvalues --- 0.22148 0.22519 0.22781 0.23101 0.23611 Eigenvalues --- 0.23980 0.24502 0.25421 0.25894 0.26441 Eigenvalues --- 0.26658 0.28358 0.28728 0.29961 0.30009 Eigenvalues --- 0.30480 0.31593 0.32748 0.33085 0.33833 Eigenvalues --- 0.34176 0.34235 0.34580 0.34832 0.35029 Eigenvalues --- 0.35207 0.35382 0.35471 0.35494 0.35546 Eigenvalues --- 0.35678 0.35884 0.35954 0.36409 0.36555 Eigenvalues --- 0.36894 0.37355 0.38003 0.38672 0.39698 Eigenvalues --- 0.40771 0.41164 0.41964 0.42812 0.43062 Eigenvalues --- 0.44221 0.44564 0.45266 0.45867 0.46589 Eigenvalues --- 0.47452 0.48175 0.48920 0.49344 0.49769 Eigenvalues --- 0.50506 0.51345 0.52239 0.53151 0.58516 Eigenvalues --- 0.59676 0.65124 1.26146 Eigenvalue 1 is 8.71D-06 Eigenvector: D62 D60 D50 D52 D59 1 0.21383 0.21139 -0.20960 -0.20454 0.19673 D57 D56 D61 D54 D48 1 0.19429 0.19332 0.19104 0.19088 -0.18791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 203 202 201 200 199 RFO step: Lambda=-5.59866962D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00866 0.24792 0.23133 0.51188 0.00022 Iteration 1 RMS(Cart)= 0.00006068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54142 0.00000 0.00001 0.00000 0.00001 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49453 0.00000 0.00001 0.00000 0.00001 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49726 0.00001 0.00001 0.00000 0.00001 2.49727 R13 2.46220 0.00001 0.00001 0.00000 0.00001 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19180 0.00001 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 -0.00002 0.00000 -0.00002 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00001 0.00000 0.00001 2.95523 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84682 0.00000 0.00001 0.00000 0.00001 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 -0.00001 0.00000 -0.00001 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 -0.00001 0.00000 -0.00001 1.56332 A2 1.86066 0.00000 0.00001 0.00000 0.00001 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11295 0.00000 -0.00001 0.00000 -0.00001 2.11294 A5 2.25556 0.00000 0.00001 0.00000 0.00001 2.25557 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78572 0.00000 -0.00001 0.00000 -0.00001 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00894 0.00000 0.00001 0.00000 0.00001 2.00895 A10 2.12277 0.00000 -0.00001 0.00000 -0.00001 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95449 0.00000 0.00001 0.00000 0.00001 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86026 0.00000 -0.00001 0.00000 -0.00001 1.86025 A18 1.93130 0.00000 0.00002 0.00000 0.00002 1.93132 A19 1.91789 0.00000 -0.00001 0.00000 -0.00001 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92944 0.00000 0.00001 0.00000 0.00001 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91503 0.00000 -0.00001 0.00000 -0.00001 1.91502 A25 1.90807 0.00000 0.00002 0.00000 0.00002 1.90809 A26 1.92755 0.00000 -0.00001 0.00000 -0.00001 1.92753 A27 1.94412 0.00000 -0.00001 0.00000 -0.00001 1.94411 A28 1.92662 0.00000 0.00001 0.00000 0.00001 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91485 0.00000 -0.00001 0.00000 -0.00001 1.91484 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00001 0.00000 0.00001 1.88994 A33 1.92284 0.00000 -0.00001 0.00000 -0.00001 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92876 0.00000 0.00001 0.00000 0.00001 1.92877 A36 1.89868 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98476 0.00000 0.00001 0.00000 0.00001 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15197 0.00000 0.00000 0.00000 0.00000 2.15196 A42 1.92594 0.00000 0.00001 0.00000 0.00001 1.92595 A43 2.10974 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24729 0.00000 -0.00001 0.00000 -0.00001 2.24727 A45 1.99295 0.00000 -0.00001 0.00000 -0.00001 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20843 0.00000 0.00001 0.00000 0.00001 2.20844 A48 2.11337 0.00000 0.00000 0.00000 -0.00001 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07938 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09186 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09845 0.00000 0.00001 0.00000 0.00001 2.09846 A60 2.08790 0.00000 -0.00001 0.00000 -0.00001 2.08790 A61 2.09569 0.00000 0.00001 0.00000 0.00001 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09922 0.00000 0.00001 0.00000 0.00001 2.09923 A67 2.13977 0.00000 -0.00001 0.00000 -0.00001 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00001 0.00000 0.00001 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10252 0.00000 0.00001 0.00000 0.00001 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 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-0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000374 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-8.275377D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927635 6.677164 2 9 0 -2.007181 10.812287 2.835668 3 9 0 2.411857 9.469681 -0.000257 4 8 0 1.072979 8.393452 4.471027 5 7 0 1.117291 11.169559 5.084520 6 7 0 2.151589 10.906400 5.915083 7 7 0 2.699976 12.550460 4.462613 8 7 0 -0.511364 7.358186 6.486194 9 7 0 3.789788 4.282015 11.978681 10 6 0 3.071512 11.759023 5.503605 11 6 0 1.464414 12.145026 4.227307 12 6 0 -0.104905 10.396111 5.145251 13 6 0 -0.064510 9.169013 4.193341 14 6 0 -1.365194 8.319388 4.372094 15 6 0 -1.373702 7.104176 3.433479 16 6 0 -1.499356 7.859263 5.800296 17 6 0 -2.209255 7.235654 8.040488 18 6 0 -0.890930 7.007123 7.765300 19 6 0 2.997870 4.744367 11.268497 20 6 0 0.109708 6.429040 8.681389 21 6 0 -0.108379 6.398534 10.064210 22 6 0 0.832840 5.843715 10.916367 23 6 0 2.017540 5.316284 10.389658 24 6 0 2.251317 5.349033 9.010576 25 6 0 1.300638 5.902679 8.167357 26 6 0 0.062357 9.652419 2.751272 27 6 0 1.187878 9.325570 1.997017 28 6 0 1.313108 9.799839 0.701460 29 6 0 0.352735 10.600409 0.105758 30 6 0 -0.775801 10.932649 0.846851 31 6 0 -0.899416 10.457762 2.141266 32 1 0 4.042492 11.816305 5.974901 33 1 0 0.795166 12.524379 3.468604 34 1 0 0.904882 7.946719 5.320349 35 1 0 -2.219822 8.956947 4.135778 36 1 0 -2.757767 7.022030 8.945706 37 1 0 -1.011562 6.825663 10.485807 38 1 0 0.658256 5.825568 11.985922 39 1 0 3.170053 4.940557 8.605502 40 1 0 1.475471 5.924357 7.098205 41 1 0 1.961238 8.705595 2.430007 42 1 0 0.485214 10.953985 -0.909462 43 1 0 -1.559168 11.555905 0.432586 44 1 0 -0.946181 11.045189 4.900586 45 1 0 -0.210395 10.061388 6.177540 46 1 0 -0.494475 6.482334 3.614598 47 1 0 -2.270264 6.502751 3.599896 48 1 0 -1.365003 7.426582 2.389904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904075 0.000000 3 F 8.727959 5.419683 0.000000 4 O 4.649237 4.244119 4.789911 0.000000 5 N 5.471769 3.866175 5.515473 2.843432 0.000000 6 N 5.993295 5.175619 6.092877 3.092508 1.352354 7 N 7.660521 5.274991 5.430600 4.464068 2.190559 8 N 2.553187 5.243532 7.421434 2.764565 4.375360 9 N 9.348876 12.642942 13.126520 8.980525 10.104947 10 C 7.268691 5.814406 5.997393 4.048137 2.083766 11 C 6.607257 3.970495 5.091897 3.779806 1.344189 12 C 4.096419 3.020932 5.802466 2.419221 1.447643 13 C 4.035575 2.884024 4.879453 1.404452 2.488581 14 C 2.848903 2.997882 5.891243 2.441303 3.846265 15 C 3.717712 3.809037 5.631751 2.953809 5.045624 16 C 1.733276 4.215123 7.178959 2.944354 4.279864 17 C 1.718019 6.318488 9.539347 4.985439 5.939635 18 C 2.539618 6.326655 8.790704 4.078122 5.342790 19 C 8.191634 11.531817 12.233431 7.951517 9.113794 20 C 3.986087 7.607006 9.482424 4.744887 6.035330 21 C 4.704327 8.679774 10.820214 6.054667 7.004446 22 C 6.078639 9.902026 11.610926 6.935505 7.902909 23 C 6.760641 10.171882 11.196273 6.737310 7.950834 24 C 6.292520 9.279625 9.909623 5.591464 7.111853 25 C 4.975499 7.966983 8.981549 4.463029 6.105532 26 C 5.265178 2.373900 3.622770 2.358795 2.976347 27 C 6.429378 3.622440 2.346912 2.646275 3.596936 28 C 7.599730 4.074826 1.344865 4.030537 4.596269 29 C 7.843493 3.614762 2.351546 4.944187 5.069176 30 C 6.923741 2.342259 3.608190 4.795849 4.647340 31 C 5.599874 1.354631 4.065336 3.685038 3.638201 32 H 8.069180 6.889222 6.623302 4.774470 3.125357 33 H 6.765675 3.344401 4.896720 4.259882 2.133187 34 H 4.127229 4.781760 5.735786 0.974256 3.238430 35 H 2.848820 2.275476 6.230741 3.357448 4.114861 36 H 2.453914 7.229246 10.618205 6.047988 6.864898 37 H 4.432359 8.683839 11.343199 6.555978 7.250886 38 H 6.777356 10.756351 12.650027 7.952338 8.740612 39 H 7.114993 9.724811 9.754328 5.780492 7.443898 40 H 4.914951 7.361382 7.989638 3.627740 5.629864 41 H 6.571685 4.511215 2.587097 2.247710 3.718844 42 H 8.877667 4.500901 2.596492 5.987609 6.031071 43 H 7.363062 2.555090 4.506521 5.765268 5.380817 44 H 4.130912 2.333206 6.146292 3.360541 2.075383 45 H 3.541873 3.867868 6.737322 2.709473 2.045846 46 H 4.208365 4.652258 5.517082 2.615866 5.169965 47 H 3.467287 4.384672 6.609541 3.938387 5.954723 48 H 4.613209 3.474780 4.914449 3.348084 5.237616 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472954 6.431741 0.000000 9 N 9.128712 11.227027 7.624313 0.000000 10 C 1.320052 1.359440 5.759327 9.917064 0.000000 11 C 2.203405 1.321499 5.649789 11.283533 2.088229 12 C 2.438196 3.602023 3.345494 9.962257 3.474992 13 C 3.300607 4.375965 2.955664 9.967441 4.273122 14 C 4.630466 5.868200 2.474339 10.036652 5.726758 15 C 5.748300 6.878661 3.182329 10.375292 6.761135 16 C 4.756850 6.436700 1.302944 8.885054 6.015728 17 C 6.083477 8.071487 2.305141 7.760275 7.401563 18 C 5.280586 7.384506 1.379647 6.862064 6.587622 19 C 8.206454 10.360690 6.482067 1.159855 9.079912 20 C 5.645218 7.872696 2.463315 5.387470 6.875995 21 C 6.530204 8.781284 3.726328 4.831207 7.723060 22 C 7.237591 9.493027 4.871030 3.508697 8.324692 23 C 7.161647 9.377040 5.079541 2.595298 8.154339 24 C 6.362103 8.529115 4.247541 3.509283 7.352518 25 C 5.552844 7.737975 2.868477 4.832040 6.672954 26 C 3.993377 4.276021 4.420668 11.308406 4.590003 27 C 4.333475 4.331918 5.187556 11.482203 4.665397 28 C 5.395312 4.861645 6.538618 12.796720 5.476403 29 C 6.089152 5.319250 7.208929 13.881705 6.153933 30 C 5.852972 5.269922 6.681984 13.747479 6.096726 31 C 4.873562 4.766934 5.351295 12.526102 5.363476 32 H 2.099289 2.151360 6.393266 9.637154 1.080834 33 H 3.231563 2.148729 6.123923 12.219891 3.147817 34 H 3.266145 5.015227 1.926478 8.129337 4.388795 35 H 5.106420 6.101194 3.316522 10.930760 6.141725 36 H 6.955199 8.969315 3.347913 7.718619 8.262424 37 H 6.895612 9.100971 4.065794 5.634872 8.113684 38 H 8.056053 10.295289 5.827859 3.491289 9.113184 39 H 6.623210 8.677276 4.887661 3.492289 7.491525 40 H 5.165043 7.235399 2.525458 5.645564 6.255671 41 H 4.126200 4.411372 4.937805 10.681237 4.472486 42 H 7.025204 6.026035 8.283639 14.884208 6.961642 43 H 6.652019 5.947316 7.440761 14.657187 6.870203 44 H 3.262614 3.968894 4.036981 10.875171 4.124930 45 H 2.522280 4.196035 2.737363 9.113498 3.755937 46 H 5.645020 6.909834 3.002244 9.651642 6.642895 47 H 6.656200 7.875426 3.486577 10.576386 7.732209 48 H 6.074738 6.861072 4.184850 11.331585 6.938865 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345955 1.553555 0.000000 14 C 4.760583 2.549290 1.563840 0.000000 15 C 5.839113 3.921332 2.560260 1.535516 0.000000 16 C 5.442977 2.968026 2.521217 1.506478 2.487523 17 C 7.220674 4.774849 4.810234 3.917146 4.684012 18 C 6.668065 4.355196 4.256246 3.668898 4.359720 19 C 10.329550 8.891770 8.888954 8.909404 9.277222 20 C 7.372013 5.318645 5.261215 4.931407 5.495168 21 C 8.340581 6.338517 6.491886 6.137544 6.787161 22 C 9.211348 7.410092 7.553934 7.334018 7.902607 23 C 9.214783 7.603500 7.587673 7.528120 7.942638 24 C 8.347718 6.779787 6.569707 6.589209 6.879339 25 C 7.383611 5.594605 5.322158 5.229833 5.568239 26 C 3.218312 2.512406 1.526217 2.538097 3.003534 27 C 3.605551 3.567733 2.533145 3.629265 3.682351 28 C 4.237263 4.702508 3.806443 4.778974 4.685027 29 C 4.539696 5.064352 4.351015 5.133806 5.126204 30 C 4.232719 4.383403 3.849071 4.427625 4.658899 31 C 3.575769 3.107889 2.562997 3.125090 3.625094 32 H 3.131873 4.461633 5.200920 6.636300 7.615651 33 H 1.080477 2.854960 3.538752 4.813045 5.838136 34 H 4.374197 2.655156 1.924544 2.488235 3.076053 35 H 4.872969 2.750110 2.166484 1.092115 2.154508 36 H 8.144642 5.732850 5.869254 4.953819 5.683927 37 H 8.578747 6.487809 6.781100 6.303472 7.067110 38 H 10.039002 8.262389 8.510308 8.263406 8.883016 39 H 8.601289 7.243049 6.914435 7.064468 7.216424 40 H 6.851198 5.129152 4.619261 4.608387 4.789570 41 H 3.912391 3.807799 2.725391 3.871175 3.833187 42 H 5.363190 6.108929 5.433868 6.185463 6.094074 43 H 4.887639 5.066480 4.698355 5.102195 5.371932 44 H 2.733846 1.090371 2.190336 2.808001 4.226909 45 H 3.309069 1.090316 2.180518 2.761841 4.198602 46 H 6.023184 4.220464 2.781737 2.169497 1.092031 47 H 6.795346 4.715417 3.510909 2.171545 1.092350 48 H 5.800463 4.242392 2.824843 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734911 6.613676 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716938 3.034781 2.503548 3.719592 1.400245 22 C 5.972918 4.411634 3.775464 2.453552 2.420878 23 C 6.316449 5.202727 4.266777 1.435443 2.792172 24 C 5.538474 4.939343 3.764796 2.453807 2.421005 25 C 4.155859 3.756630 2.486849 3.720129 1.399857 26 C 3.866640 6.243138 5.748636 10.259110 6.749719 27 C 4.882234 7.240980 6.555129 10.498754 7.364317 28 C 6.137909 8.534836 7.909165 11.834632 8.745841 29 C 6.585734 8.991402 8.551432 12.880090 9.539436 30 C 5.874169 8.214072 7.955372 12.694336 9.080012 31 C 4.527762 6.848246 6.598238 11.451554 7.747396 32 H 6.811809 8.020807 7.118455 8.895263 7.198228 33 H 5.697800 7.609158 7.193374 11.234716 8.049605 34 H 2.453234 4.195547 3.175778 7.072208 3.772564 35 H 2.120047 4.267284 4.329109 9.790088 5.699088 36 H 3.489722 1.079778 2.208769 6.611389 2.940053 37 H 4.822891 2.753570 2.729219 4.584751 2.161129 38 H 6.859532 5.077147 4.648624 2.675348 3.403678 39 H 6.179920 5.875685 4.633382 2.675758 3.403976 40 H 3.778627 4.023009 2.686495 4.593627 2.150926 41 H 4.904165 7.143614 6.283710 9.740885 6.905841 42 H 7.650927 10.059213 9.629278 13.898759 10.611341 43 H 6.517749 8.773104 8.654863 13.586045 9.854575 44 H 3.356428 5.095773 4.951325 9.788064 6.059555 45 H 2.579359 3.930750 3.508938 8.030039 4.423311 46 H 2.771822 4.805878 4.202488 8.590645 5.102965 47 H 2.697441 4.501081 4.416734 9.468506 5.611709 48 H 3.440354 5.716494 5.412538 10.249798 6.538551 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.005996 9.042602 8.998319 7.905034 6.702825 27 C 8.679137 9.581449 9.338047 8.132266 7.057052 28 C 10.062335 10.964757 10.698583 9.472662 8.421854 29 C 10.818463 11.820572 11.681273 10.510821 9.378516 30 C 10.293851 11.396497 11.419784 10.343434 9.121514 31 C 8.937344 10.064420 10.147876 9.122152 7.867833 32 H 7.956407 8.389981 8.114233 7.365408 6.877179 33 H 9.046789 10.005092 10.067364 9.182561 8.135152 34 H 5.091934 5.978564 5.818512 4.709420 3.527063 35 H 6.793376 8.061472 8.385741 7.534704 6.162452 36 H 2.942626 4.261970 5.272392 5.281481 4.281288 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147641 40 H 3.395675 3.872704 3.390759 2.142451 1.083569 41 H 8.239350 9.026734 8.651395 7.392871 6.419494 42 H 11.896469 12.887434 12.720134 11.530038 10.419657 43 H 11.021408 12.176226 12.282874 11.252865 9.998207 44 H 6.996880 8.149225 8.469587 7.717655 6.493489 45 H 5.341639 6.429120 6.724703 6.024318 4.851541 46 H 6.461701 7.448854 7.319243 6.159572 4.928087 47 H 6.817035 7.974606 8.117501 7.145014 5.828647 48 H 7.844167 8.946315 8.938177 7.824786 6.542697 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378963 2.720508 2.394060 1.384308 32 H 5.560185 5.493281 6.270953 7.038434 7.091805 33 H 3.049545 3.542904 3.917712 3.899505 3.446031 34 H 3.196782 3.609134 4.993480 5.876981 5.634950 35 H 2.758420 4.040124 4.998660 5.055699 4.099469 36 H 7.296784 8.316170 9.604990 10.031187 9.209375 37 H 8.304630 9.118477 10.487290 11.129036 10.480095 38 H 10.013923 10.597581 11.981768 12.807450 12.337655 39 H 8.132123 8.174926 9.462281 10.593246 10.567479 40 H 5.898404 6.137840 7.480914 8.486479 8.320496 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908179 3.404864 2.147680 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752545 3.992744 4.928279 4.987523 4.058874 45 H 3.461352 4.469157 5.690072 6.121618 5.430933 46 H 3.332392 3.678433 4.770700 5.476155 5.248322 47 H 4.010198 4.743023 5.666769 5.989985 5.425557 48 H 2.668764 3.205889 3.956700 4.270964 3.875653 31 32 33 34 35 31 C 0.000000 32 H 6.400379 0.000000 33 H 2.984014 4.162694 0.000000 34 H 4.434794 5.024612 4.939228 0.000000 35 H 2.823827 7.125649 4.718246 3.491066 0.000000 36 H 7.845899 8.834833 8.538023 5.235767 5.212360 37 H 9.101433 8.414169 9.218502 5.622408 6.806256 38 H 10.990943 9.136430 10.836860 6.999284 8.928249 39 H 9.422658 7.413307 9.462673 4.996022 8.072210 40 H 7.124823 6.524297 7.562877 2.752507 5.623856 41 H 3.367017 5.155037 4.125714 3.169520 4.522620 42 H 3.386795 7.796941 4.661509 6.930391 6.062989 43 H 2.135598 7.884393 3.962100 6.556523 4.572164 44 H 2.821543 5.160971 2.696454 3.633614 2.562781 45 H 4.113803 4.605197 3.796816 2.539773 3.070241 46 H 4.258957 7.389611 6.179871 2.648058 3.061398 47 H 4.432712 8.586349 6.758262 3.889287 2.512526 48 H 3.076792 7.833446 5.640697 3.743051 2.474027 36 37 38 39 40 36 H 0.000000 37 H 2.336600 0.000000 38 H 4.726907 2.457403 0.000000 39 H 6.291845 4.957326 4.303442 0.000000 40 H 4.747467 4.298084 4.956549 2.472128 0.000000 41 H 8.219350 8.790198 10.065179 7.333040 5.455578 42 H 11.095113 12.212106 13.878817 11.571700 9.507918 43 H 9.719356 11.123952 13.085615 11.529307 9.238715 44 H 5.985871 7.000241 8.945427 8.242349 6.075924 45 H 4.836274 5.447288 7.241135 6.598889 4.561227 46 H 5.816741 6.899186 8.475801 6.380828 4.040736 47 H 5.393051 7.007451 8.908437 7.556030 5.157833 48 H 6.714312 8.125864 9.936820 8.085834 5.700270 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475549 5.984469 4.538679 0.000000 45 H 4.538520 7.176782 6.087468 1.771965 0.000000 46 H 3.518050 6.436038 6.082754 4.762085 4.411236 47 H 4.911900 6.909446 6.005986 4.907008 4.852959 48 H 3.563897 5.172205 4.573851 4.424167 4.756208 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319166 0.0729738 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4788916444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4364355052 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000059 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3671 3472. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3634 726. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001922 0.000001198 2 9 0.000000441 0.000001831 0.000001251 3 9 -0.000001612 -0.000000535 -0.000000672 4 8 -0.000000500 -0.000000316 -0.000000329 5 7 0.000001553 -0.000000443 0.000000069 6 7 0.000001695 -0.000001161 -0.000000361 7 7 0.000002137 -0.000001369 -0.000000434 8 7 -0.000000402 0.000000426 0.000000146 9 7 -0.000000109 -0.000003097 -0.000001983 10 6 0.000001999 -0.000001789 -0.000000567 11 6 0.000001807 -0.000000490 0.000000075 12 6 0.000001099 0.000000308 0.000000435 13 6 -0.000000060 0.000000472 0.000000299 14 6 -0.000000611 0.000001158 0.000000666 15 6 -0.000001692 0.000001367 0.000000474 16 6 -0.000000227 0.000001095 0.000000666 17 6 0.000000181 0.000001261 0.000000812 18 6 0.000000008 0.000000437 0.000000203 19 6 -0.000000026 -0.000002558 -0.000001498 20 6 -0.000000062 -0.000000330 -0.000000154 21 6 0.000000470 -0.000000376 -0.000000129 22 6 0.000000423 -0.000001068 -0.000000575 23 6 -0.000000067 -0.000001766 -0.000001140 24 6 -0.000000594 -0.000001697 -0.000001269 25 6 -0.000000534 -0.000001019 -0.000000794 26 6 -0.000000254 0.000000538 0.000000250 27 6 -0.000000858 -0.000000025 -0.000000268 28 6 -0.000001009 -0.000000011 -0.000000133 29 6 -0.000000791 0.000000769 0.000000273 30 6 -0.000000328 0.000001364 0.000000746 31 6 -0.000000223 0.000001265 0.000000830 32 1 0.000002281 -0.000002408 -0.000000999 33 1 0.000001722 -0.000000007 0.000000375 34 1 -0.000000383 -0.000000329 -0.000000332 35 1 -0.000000267 0.000001809 0.000001052 36 1 0.000000442 0.000001454 0.000001035 37 1 0.000000935 0.000000125 0.000000273 38 1 0.000000890 -0.000001135 -0.000000504 39 1 -0.000001024 -0.000002236 -0.000001621 40 1 -0.000001006 -0.000000936 -0.000000805 41 1 -0.000001102 -0.000000577 -0.000000616 42 1 -0.000000968 0.000000837 0.000000280 43 1 -0.000000087 0.000001910 0.000001188 44 1 0.000001361 0.000000881 0.000000865 45 1 0.000001235 0.000000242 0.000000428 46 1 -0.000002010 0.000000775 0.000000024 47 1 -0.000002014 0.000001910 0.000000745 48 1 -0.000001914 0.000001519 0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003097 RMS 0.000001077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000098 RMS 0.000000023 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 201 202 203 204 DE= -7.81D-10 DEPred=-8.28D-10 R= 9.44D-01 Trust test= 9.44D-01 RLast= 2.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00012 0.00184 0.00251 0.00379 Eigenvalues --- 0.00623 0.00786 0.00853 0.00865 0.01276 Eigenvalues --- 0.01360 0.01569 0.01674 0.01793 0.01850 Eigenvalues --- 0.01895 0.01974 0.02030 0.02061 0.02094 Eigenvalues --- 0.02148 0.02177 0.02195 0.02226 0.02247 Eigenvalues --- 0.02319 0.02464 0.02569 0.02757 0.02869 Eigenvalues --- 0.02974 0.03239 0.03826 0.03935 0.04289 Eigenvalues --- 0.04457 0.04740 0.04850 0.04917 0.05396 Eigenvalues --- 0.05508 0.05615 0.05844 0.06432 0.07170 Eigenvalues --- 0.07483 0.07608 0.08307 0.09816 0.10402 Eigenvalues --- 0.11052 0.11349 0.12067 0.12717 0.13637 Eigenvalues --- 0.14210 0.14563 0.14624 0.15117 0.15167 Eigenvalues --- 0.15639 0.15719 0.15871 0.15949 0.16109 Eigenvalues --- 0.16367 0.16672 0.17717 0.18409 0.19254 Eigenvalues --- 0.20010 0.20448 0.20647 0.21285 0.21753 Eigenvalues --- 0.22455 0.22503 0.22808 0.23392 0.23632 Eigenvalues --- 0.23878 0.24339 0.24695 0.24860 0.26373 Eigenvalues --- 0.27340 0.28281 0.29166 0.29349 0.29962 Eigenvalues --- 0.30797 0.31678 0.32905 0.33351 0.33723 Eigenvalues --- 0.34258 0.34409 0.34462 0.34588 0.34981 Eigenvalues --- 0.35183 0.35449 0.35478 0.35553 0.35609 Eigenvalues --- 0.35736 0.35804 0.36162 0.36411 0.36640 Eigenvalues --- 0.37175 0.37993 0.38247 0.38526 0.40122 Eigenvalues --- 0.40433 0.41284 0.42044 0.42909 0.43501 Eigenvalues --- 0.44447 0.44815 0.45299 0.45702 0.46317 Eigenvalues --- 0.46861 0.48002 0.48517 0.49300 0.49573 Eigenvalues --- 0.50183 0.51628 0.53129 0.56419 0.58722 Eigenvalues --- 0.60964 0.65520 1.24655 Eigenvalue 1 is 7.85D-08 Eigenvector: D63 D65 D64 D66 D67 1 0.27479 0.26450 0.26067 0.25038 0.24620 D68 D76 D75 D34 D33 1 0.23208 -0.23017 -0.21559 -0.18364 -0.17580 En-DIIS/RFO-DIIS IScMMF= 0 using points: 204 203 202 201 200 RFO step: Lambda=-3.51512250D-13. DidBck=T Rises=F RFO-DIIS coefs: -0.01793 0.00895 0.46536 0.30922 0.23441 Iteration 1 RMS(Cart)= 0.00001120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.768006D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927635 6.677164 2 9 0 -2.007185 10.812286 2.835667 3 9 0 2.411853 9.469693 -0.000262 4 8 0 1.072977 8.393453 4.471021 5 7 0 1.117292 11.169549 5.084523 6 7 0 2.151581 10.906388 5.915097 7 7 0 2.699988 12.550443 4.462630 8 7 0 -0.511365 7.358182 6.486189 9 7 0 3.789785 4.282037 11.978694 10 6 0 3.071513 11.759004 5.503625 11 6 0 1.464427 12.145015 4.227313 12 6 0 -0.104909 10.396108 5.145246 13 6 0 -0.064513 9.169011 4.193337 14 6 0 -1.365197 8.319382 4.372092 15 6 0 -1.373702 7.104170 3.433479 16 6 0 -1.499358 7.859262 5.800295 17 6 0 -2.209254 7.235654 8.040487 18 6 0 -0.890929 7.007121 7.765295 19 6 0 2.997871 4.744383 11.268502 20 6 0 0.109710 6.429040 8.681385 21 6 0 -0.108376 6.398542 10.064206 22 6 0 0.832845 5.843728 10.916365 23 6 0 2.017543 5.316293 10.389657 24 6 0 2.251318 5.349034 9.010575 25 6 0 1.300639 5.902675 8.167353 26 6 0 0.062352 9.652418 2.751267 27 6 0 1.187872 9.325570 1.997011 28 6 0 1.313103 9.799846 0.701455 29 6 0 0.352732 10.600421 0.105758 30 6 0 -0.775805 10.932658 0.846851 31 6 0 -0.899422 10.457763 2.141264 32 1 0 4.042489 11.816283 5.974930 33 1 0 0.795188 12.524367 3.468602 34 1 0 0.904887 7.946721 5.320344 35 1 0 -2.219826 8.956938 4.135774 36 1 0 -2.757763 7.022032 8.945708 37 1 0 -1.011558 6.825674 10.485801 38 1 0 0.658262 5.825586 11.985920 39 1 0 3.170053 4.940555 8.605501 40 1 0 1.475471 5.924349 7.098202 41 1 0 1.961230 8.705593 2.429999 42 1 0 0.485212 10.954006 -0.909459 43 1 0 -1.559170 11.555918 0.432590 44 1 0 -0.946180 11.045190 4.900576 45 1 0 -0.210406 10.061385 6.177535 46 1 0 -0.494468 6.482336 3.614588 47 1 0 -2.270256 6.502736 3.599904 48 1 0 -1.365017 7.426575 2.389903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904074 0.000000 3 F 8.727963 5.419682 0.000000 4 O 4.649239 4.244118 4.789912 0.000000 5 N 5.471764 3.866180 5.515473 2.843424 0.000000 6 N 5.993281 5.175624 6.092890 3.092504 1.352354 7 N 7.660516 5.275005 5.430602 4.464056 2.190558 8 N 2.553188 5.243531 7.421437 2.764566 4.375352 9 N 9.348873 12.642941 13.126533 8.980531 10.104931 10 C 7.268679 5.814417 5.997406 4.048129 2.083766 11 C 6.607256 3.970508 5.091891 3.779794 1.344190 12 C 4.096417 3.020929 5.802464 2.419219 1.447644 13 C 4.035576 2.884024 4.879454 1.404451 2.488579 14 C 2.848902 2.997886 5.891248 2.441304 3.846266 15 C 3.717714 3.809043 5.631758 2.953809 5.045623 16 C 1.733276 4.215122 7.178964 2.944357 4.279858 17 C 1.718019 6.318487 9.539350 4.985441 5.939626 18 C 2.539618 6.326653 8.790706 4.078123 5.342780 19 C 8.191631 11.531814 12.233438 7.951520 9.113777 20 C 3.986086 7.607004 9.482428 4.744888 6.035318 21 C 4.704324 8.679769 10.820215 6.054666 7.004428 22 C 6.078637 9.902021 11.610927 6.935504 7.902889 23 C 6.760640 10.171879 11.196277 6.737311 7.950817 24 C 6.292521 9.279626 9.909631 5.591469 7.111842 25 C 4.975501 7.966986 8.981557 4.463035 6.105524 26 C 5.265179 2.373900 3.622769 2.358794 2.976351 27 C 6.429380 3.622439 2.346912 2.646275 3.596939 28 C 7.599733 4.074826 1.344864 4.030537 4.596271 29 C 7.843496 3.614762 2.351545 4.944187 5.069178 30 C 6.923744 2.342259 3.608189 4.795849 4.647343 31 C 5.599875 1.354630 4.065336 3.685038 3.638207 32 H 8.069165 6.889234 6.623321 4.774464 3.125359 33 H 6.765681 3.344417 4.896699 4.259867 2.133186 34 H 4.127236 4.781762 5.735786 0.974255 3.238417 35 H 2.848820 2.275480 6.230744 3.357449 4.114867 36 H 2.453914 7.229245 10.618208 6.047990 6.864888 37 H 4.432353 8.683830 11.343197 6.555974 7.250866 38 H 6.777351 10.756343 12.650027 7.952335 8.740591 39 H 7.114994 9.724814 9.754338 5.780498 7.443889 40 H 4.914954 7.361387 7.989648 3.627748 5.629859 41 H 6.571685 4.511213 2.587098 2.247709 3.718845 42 H 8.877671 4.500900 2.596492 5.987610 6.031070 43 H 7.363066 2.555091 4.506519 5.765268 5.380819 44 H 4.130918 2.333201 6.146283 3.360539 2.075384 45 H 3.541863 3.867861 6.737323 2.709476 2.045846 46 H 4.208376 4.652258 5.517078 2.615861 5.169956 47 H 3.467287 4.384687 6.609552 3.938384 5.954722 48 H 4.613206 3.474784 4.914466 3.348092 5.237622 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472940 6.431730 0.000000 9 N 9.128688 11.226995 7.624314 0.000000 10 C 1.320052 1.359440 5.759312 9.917029 0.000000 11 C 2.203405 1.321498 5.649782 11.283511 2.088230 12 C 2.438197 3.602023 3.345493 9.962255 3.474993 13 C 3.300607 4.375964 2.955664 9.967443 4.273123 14 C 4.630463 5.868202 2.474336 10.036652 5.726758 15 C 5.748297 6.878662 3.182324 10.375294 6.761133 16 C 4.756838 6.436694 1.302943 8.885054 6.015718 17 C 6.083457 8.071474 2.305143 7.760270 7.401544 18 C 5.280567 7.384491 1.379647 6.862062 6.587601 19 C 8.206428 10.360656 6.482068 1.159855 9.079875 20 C 5.645196 7.872675 2.463316 5.387468 6.875969 21 C 6.530175 8.781255 3.726327 4.831202 7.723027 22 C 7.237560 9.492995 4.871030 3.508691 8.324655 23 C 7.161620 9.377009 5.079542 2.595297 8.154304 24 C 6.362084 8.529091 4.247543 3.509286 7.352492 25 C 5.552829 7.737957 2.868479 4.832042 6.672933 26 C 3.993387 4.276030 4.420668 11.308411 4.590014 27 C 4.333488 4.331925 5.187557 11.482211 4.665410 28 C 5.395325 4.861652 6.538620 12.796729 5.476417 29 C 6.089162 5.319260 7.208931 13.881712 6.153946 30 C 5.852981 5.269935 6.681985 13.747483 6.096740 31 C 4.873571 4.766948 5.351295 12.526104 5.363490 32 H 2.099291 2.151361 6.393249 9.637111 1.080835 33 H 3.231563 2.148729 6.123918 12.219872 3.147817 34 H 3.266129 5.015208 1.926484 8.129340 4.388776 35 H 5.106423 6.101204 3.316521 10.930760 6.141731 36 H 6.955176 8.969301 3.347915 7.718611 8.262402 37 H 6.895579 9.100942 4.065791 5.634866 8.113648 38 H 8.056019 10.295254 5.827858 3.491280 9.113143 39 H 6.623196 8.677254 4.887662 3.492298 7.491501 40 H 5.165033 7.235385 2.525461 5.645568 6.255655 41 H 4.126213 4.411373 4.937805 10.681247 4.472496 42 H 7.025213 6.026042 8.283642 14.884215 6.961654 43 H 6.652026 5.947329 7.440762 14.657189 6.870216 44 H 3.262613 3.968895 4.036986 10.875171 4.124930 45 H 2.522278 4.196034 2.737361 9.113498 3.755936 46 H 5.645011 6.909822 3.002246 9.651652 6.642884 47 H 6.656193 7.875429 3.486564 10.576376 7.732205 48 H 6.074747 6.861084 4.184848 11.331593 6.938876 11 12 13 14 15 11 C 0.000000 12 C 2.522715 0.000000 13 C 3.345954 1.553554 0.000000 14 C 4.760588 2.549291 1.563842 0.000000 15 C 5.839116 3.921331 2.560260 1.535516 0.000000 16 C 5.442974 2.968024 2.521217 1.506477 2.487524 17 C 7.220668 4.774846 4.810234 3.917144 4.684011 18 C 6.668056 4.355194 4.256245 3.668894 4.359716 19 C 10.329528 8.891766 8.888953 8.909402 9.277221 20 C 7.372000 5.318644 5.261214 4.931405 5.495165 21 C 8.340562 6.338510 6.491882 6.137539 6.787158 22 C 9.211326 7.410085 7.553931 7.334014 7.902604 23 C 9.214763 7.603497 7.587673 7.528118 7.942636 24 C 8.347703 6.779788 6.569710 6.589209 6.879337 25 C 7.383601 5.594608 5.322162 5.229834 5.568237 26 C 3.218317 2.512406 1.526218 2.538100 3.003537 27 C 3.605551 3.567733 2.533146 3.629268 3.682353 28 C 4.237262 4.702506 3.806444 4.778979 4.685034 29 C 4.539697 5.064348 4.351015 5.133812 5.126215 30 C 4.232726 4.383398 3.849071 4.427631 4.658910 31 C 3.575780 3.107887 2.562997 3.125094 3.625100 32 H 3.131874 4.461635 5.200922 6.636300 7.615649 33 H 1.080477 2.854960 3.538748 4.813050 5.838138 34 H 4.374182 2.655154 1.924546 2.488240 3.076057 35 H 4.872980 2.750113 2.166487 1.092115 2.154506 36 H 8.144635 5.732847 5.869254 4.953818 5.683928 37 H 8.578728 6.487800 6.781094 6.303464 7.067104 38 H 10.038978 8.262380 8.510303 8.263400 8.883013 39 H 8.601275 7.243052 6.914438 7.064468 7.216422 40 H 6.851190 5.129158 4.619267 4.608389 4.789568 41 H 3.912387 3.807799 2.725390 3.871176 3.833184 42 H 5.363188 6.108923 5.433869 6.185470 6.094088 43 H 4.887647 5.066474 4.698355 5.102202 5.371945 44 H 2.733848 1.090370 2.190336 2.808006 4.226913 45 H 3.309070 1.090316 2.180518 2.761836 4.198598 46 H 6.023175 4.220460 2.781732 2.169498 1.092031 47 H 6.795352 4.715416 3.510910 2.171545 1.092350 48 H 5.800474 4.242394 2.824848 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431316 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734909 6.613672 5.702211 0.000000 20 C 3.596570 2.537513 1.474679 4.227613 0.000000 21 C 4.716935 3.034779 2.503547 3.719589 1.400245 22 C 5.972915 4.411632 3.775463 2.453548 2.420878 23 C 6.316449 5.202726 4.266777 1.435442 2.792172 24 C 5.538476 4.939343 3.764796 2.453809 2.421004 25 C 4.155861 3.756631 2.486850 3.720129 1.399857 26 C 3.866641 6.243139 5.748636 10.259111 6.749719 27 C 4.882237 7.240982 6.555130 10.498758 7.364318 28 C 6.137912 8.534838 7.909166 11.834637 8.745843 29 C 6.585738 8.991405 8.551434 12.880093 9.539438 30 C 5.874172 8.214073 7.955373 12.694336 9.080013 31 C 4.527763 6.848246 6.598237 11.451553 7.747396 32 H 6.811797 8.020784 7.118431 8.895218 7.198197 33 H 5.697801 7.609158 7.193370 11.234696 8.049596 34 H 2.453242 4.195553 3.175782 7.072208 3.772567 35 H 2.120046 4.267284 4.329108 9.790086 5.699087 36 H 3.489722 1.079778 2.208769 6.611383 2.940052 37 H 4.822885 2.753565 2.729217 4.584748 2.161129 38 H 6.859528 5.077143 4.648623 2.675343 3.403677 39 H 6.179921 5.875684 4.633381 2.675762 3.403975 40 H 3.778631 4.023011 2.686495 4.593629 2.150926 41 H 4.904166 7.143615 6.283710 9.740890 6.905842 42 H 7.650932 10.059216 9.629280 13.898763 10.611344 43 H 6.517753 8.773106 8.654864 13.586045 9.854576 44 H 3.356432 5.095778 4.951330 9.788063 6.059559 45 H 2.579351 3.930743 3.508935 8.030037 4.423310 46 H 2.771830 4.805888 4.202493 8.590652 5.102970 47 H 2.697437 4.501074 4.416722 9.468493 5.611695 48 H 3.440354 5.716492 5.412535 10.249803 6.538550 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426689 1.399138 0.000000 25 C 2.414385 2.789152 2.407577 1.386121 0.000000 26 C 8.005993 9.042599 8.998319 7.905038 6.702829 27 C 8.679136 9.581448 9.338049 8.132272 7.057058 28 C 10.062334 10.964757 10.698585 9.472669 8.421861 29 C 10.818461 11.820570 11.681275 10.510826 9.378522 30 C 10.293847 11.396493 11.419784 10.343438 9.121518 31 C 8.937340 10.064416 10.147875 9.122155 7.867836 32 H 7.956367 8.389935 8.114190 7.365375 6.877153 33 H 9.046776 10.005075 10.067347 9.182548 8.135143 34 H 5.091933 5.978563 5.818512 4.709422 3.527068 35 H 6.793373 8.061469 8.385740 7.534706 6.162453 36 H 2.942623 4.261966 5.272388 5.281479 4.281287 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147640 40 H 3.395675 3.872704 3.390759 2.142451 1.083569 41 H 8.239349 9.026734 8.651398 7.392877 6.419499 42 H 11.896467 12.887432 12.720136 11.530045 10.419664 43 H 11.021405 12.176222 12.282873 11.252869 9.998212 44 H 6.996880 8.149224 8.469588 7.717660 6.493496 45 H 5.341633 6.429115 6.724702 6.024322 4.851547 46 H 6.461707 7.448860 7.319249 6.159577 4.928091 47 H 6.817022 7.974593 8.117488 7.145000 5.828633 48 H 7.844165 8.946315 8.938180 7.824791 6.542700 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405794 1.385310 0.000000 29 C 2.825199 2.428897 1.384951 0.000000 30 C 2.443015 2.785969 2.380743 1.390394 0.000000 31 C 1.394881 2.378963 2.720509 2.394060 1.384308 32 H 5.560199 5.493299 6.270973 7.038452 7.091822 33 H 3.049543 3.542892 3.917697 3.899494 3.446032 34 H 3.196783 3.609135 4.993481 5.876982 5.634952 35 H 2.758422 4.040125 4.998663 5.055702 4.099473 36 H 7.296785 8.316172 9.604993 10.031190 9.209377 37 H 8.304624 9.118473 10.487286 11.129030 10.480088 38 H 10.013919 10.597580 11.981766 12.807446 12.337649 39 H 8.132128 8.174934 9.462289 10.593253 10.567485 40 H 5.898410 6.137847 7.480923 8.486487 8.320503 41 H 2.146026 1.081634 2.146001 3.402901 3.867497 42 H 3.908179 3.404864 2.147681 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162212 1.083387 44 H 2.752541 3.992739 4.928271 4.987512 4.058864 45 H 3.461352 4.469160 5.690073 6.121614 5.430928 46 H 3.332385 3.678425 4.770695 5.476155 5.248322 47 H 4.010204 4.743028 5.666781 5.990004 5.425577 48 H 2.668772 3.205900 3.956716 4.270982 3.875667 31 32 33 34 35 31 C 0.000000 32 H 6.400395 0.000000 33 H 2.984021 4.162695 0.000000 34 H 4.434796 5.024593 4.939213 0.000000 35 H 2.823830 7.125654 4.718260 3.491071 0.000000 36 H 7.845899 8.834805 8.538023 5.235773 5.212360 37 H 9.101426 8.414127 9.218488 5.622407 6.806250 38 H 10.990937 9.136380 10.836841 6.999282 8.928245 39 H 9.422662 7.413277 9.462659 4.996025 8.072211 40 H 7.124829 6.524278 7.562871 2.752514 5.623859 41 H 3.367016 5.155052 4.125698 3.169518 4.522619 42 H 3.386794 7.796958 4.661495 6.930392 6.062994 43 H 2.135598 7.884409 3.962104 6.556525 4.572170 44 H 2.821536 5.160973 2.696456 3.633616 2.562791 45 H 4.113799 4.605196 3.796817 2.539775 3.070238 46 H 4.258954 7.389600 6.179860 2.648060 3.061397 47 H 4.432725 8.586343 6.758271 3.889286 2.512529 48 H 3.076800 7.833459 5.640705 3.743061 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.336595 0.000000 38 H 4.726902 2.457404 0.000000 39 H 6.291843 4.957326 4.303442 0.000000 40 H 4.747468 4.298084 4.956549 2.472127 0.000000 41 H 8.219351 8.790194 10.065178 7.333048 5.455584 42 H 11.095117 12.212101 13.878813 11.571708 9.507928 43 H 9.719358 11.123945 13.085609 11.529313 9.238723 44 H 5.985877 7.000238 8.945423 8.242355 6.075933 45 H 4.836266 5.447277 7.241127 6.598896 4.561236 46 H 5.816753 6.899190 8.475807 6.380831 4.040739 47 H 5.393046 7.007438 8.908424 7.556016 5.157818 48 H 6.714310 8.125858 9.936819 8.085840 5.700275 41 42 43 44 45 41 H 0.000000 42 H 4.287887 0.000000 43 H 4.950476 2.518509 0.000000 44 H 4.475544 5.984455 4.538668 0.000000 45 H 4.538524 7.176778 6.087461 1.771965 0.000000 46 H 3.518036 6.436040 6.082758 4.762084 4.411233 47 H 4.911897 6.909469 6.006011 4.907017 4.852952 48 H 3.563905 5.172225 4.573865 4.424169 4.756207 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319168 0.0729739 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4791649646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4367088344 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000005 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3275 3013. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3634 726. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.29D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000002062 0.000001216 2 9 0.000000090 0.000001808 0.000001386 3 9 -0.000001084 -0.000000819 -0.000000939 4 8 0.000000162 -0.000000380 -0.000000997 5 7 0.000001598 -0.000000171 0.000000473 6 7 0.000001845 -0.000001550 -0.000000578 7 7 0.000002812 -0.000001255 -0.000000443 8 7 -0.000000474 0.000000361 0.000001118 9 7 -0.000000521 -0.000002812 -0.000002580 10 6 0.000001552 -0.000001429 -0.000000473 11 6 0.000001575 -0.000001120 0.000000126 12 6 0.000001807 0.000000473 0.000001042 13 6 -0.000001156 -0.000000020 0.000000143 14 6 0.000000104 0.000002000 -0.000000225 15 6 -0.000001801 0.000001123 0.000000422 16 6 -0.000000171 0.000000640 -0.000000079 17 6 0.000001071 0.000000982 0.000000868 18 6 -0.000000517 0.000000506 0.000000709 19 6 0.000001120 -0.000003308 -0.000000628 20 6 -0.000000137 -0.000000262 -0.000000316 21 6 0.000000500 -0.000000513 -0.000000314 22 6 -0.000000219 -0.000000925 -0.000000513 23 6 -0.000000458 -0.000001542 -0.000001167 24 6 -0.000000138 -0.000002010 -0.000001552 25 6 -0.000001110 -0.000000287 -0.000000742 26 6 -0.000000741 0.000000634 0.000000566 27 6 -0.000000504 -0.000000233 -0.000000239 28 6 -0.000001744 0.000000494 0.000000064 29 6 -0.000000561 0.000000617 0.000000135 30 6 -0.000000488 0.000001488 0.000000837 31 6 0.000000136 0.000001415 0.000000809 32 1 0.000001858 -0.000002481 -0.000001209 33 1 0.000001592 0.000000295 0.000000245 34 1 -0.000000904 -0.000000559 0.000000170 35 1 -0.000000307 0.000002103 0.000001112 36 1 0.000000510 0.000001464 0.000000725 37 1 0.000001066 0.000000100 0.000000341 38 1 0.000000984 -0.000001110 -0.000000424 39 1 -0.000000893 -0.000002250 -0.000001474 40 1 -0.000000984 -0.000001117 -0.000000830 41 1 -0.000000936 -0.000000601 -0.000000669 42 1 -0.000000946 0.000000665 0.000000293 43 1 -0.000000113 0.000001806 0.000001245 44 1 0.000001051 0.000001076 0.000000802 45 1 0.000001268 0.000000362 0.000000174 46 1 -0.000001989 0.000000797 0.000000131 47 1 -0.000002019 0.000001947 0.000000705 48 1 -0.000001835 0.000001540 0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003308 RMS 0.000001135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001010 RMS 0.000000222 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 DE= -1.31D-10 DEPred=-1.77D-12 R= 7.43D+01 Trust test= 7.43D+01 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00188 0.00287 0.00428 0.00529 Eigenvalues --- 0.00619 0.00701 0.00975 0.01145 0.01284 Eigenvalues --- 0.01470 0.01743 0.01754 0.01821 0.01881 Eigenvalues --- 0.01950 0.01988 0.02006 0.02053 0.02130 Eigenvalues --- 0.02170 0.02185 0.02207 0.02240 0.02335 Eigenvalues --- 0.02355 0.02411 0.02610 0.02740 0.02875 Eigenvalues --- 0.02985 0.03215 0.03861 0.04088 0.04475 Eigenvalues --- 0.04661 0.04908 0.05121 0.05341 0.05461 Eigenvalues --- 0.05477 0.05650 0.06103 0.06490 0.07255 Eigenvalues --- 0.07566 0.08070 0.08417 0.09230 0.10390 Eigenvalues --- 0.10699 0.11659 0.12726 0.13690 0.14123 Eigenvalues --- 0.14427 0.14651 0.14825 0.14925 0.15302 Eigenvalues --- 0.15601 0.15719 0.15757 0.15938 0.16154 Eigenvalues --- 0.16477 0.17732 0.18307 0.18896 0.19679 Eigenvalues --- 0.20388 0.20589 0.21156 0.21355 0.21735 Eigenvalues --- 0.22434 0.22710 0.22770 0.23207 0.23410 Eigenvalues --- 0.23977 0.24394 0.24755 0.25781 0.26189 Eigenvalues --- 0.27225 0.28370 0.28963 0.29793 0.30551 Eigenvalues --- 0.30957 0.31820 0.32853 0.33284 0.34073 Eigenvalues --- 0.34173 0.34223 0.34399 0.34755 0.34925 Eigenvalues --- 0.35330 0.35474 0.35484 0.35565 0.35723 Eigenvalues --- 0.35811 0.36053 0.36314 0.36395 0.36950 Eigenvalues --- 0.37139 0.38092 0.38781 0.38851 0.40083 Eigenvalues --- 0.41275 0.41455 0.42346 0.42744 0.43221 Eigenvalues --- 0.44587 0.44934 0.45905 0.46081 0.47065 Eigenvalues --- 0.48123 0.48326 0.48656 0.49239 0.49465 Eigenvalues --- 0.51232 0.51793 0.53089 0.54997 0.58890 Eigenvalues --- 0.60292 0.65884 1.26536 Eigenvalue 1 is 1.63D-06 Eigenvector: D49 D48 D34 D60 D31 1 0.18916 0.17586 0.17580 -0.17568 0.17171 D53 D62 D13 D52 D57 1 0.17157 -0.16868 -0.15894 0.15827 -0.15566 En-DIIS/RFO-DIIS IScMMF= 0 using points: 205 204 203 202 201 RFO step: Lambda=-2.39047960D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.01017 0.07738 0.00824 0.51154 0.39267 Iteration 1 RMS(Cart)= 0.00002549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24658 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 -0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86068 0.00000 0.00000 0.00000 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0.01591 D89 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00604 0.00000 0.00000 0.00000 0.00000 0.00605 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13508 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10963 0.00000 -0.00001 0.00000 0.00000 -3.10964 D102 0.02718 0.00000 0.00000 0.00000 0.00000 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02217 0.00000 0.00000 0.00000 0.00000 -0.02217 D106 3.10869 0.00000 0.00001 -0.00001 0.00000 3.10869 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00084 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 -0.00001 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.696001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992890 7.927644 6.677169 2 9 0 -2.007174 10.812299 2.835673 3 9 0 2.411854 9.469663 -0.000257 4 8 0 1.072984 8.393458 4.471031 5 7 0 1.117288 11.169572 5.084510 6 7 0 2.151598 10.906427 5.915063 7 7 0 2.699952 12.550488 4.462581 8 7 0 -0.511359 7.358176 6.486192 9 7 0 3.789771 4.281996 11.978701 10 6 0 3.071507 11.759058 5.503571 11 6 0 1.464391 12.145041 4.227290 12 6 0 -0.104902 10.396116 5.145253 13 6 0 -0.064507 9.169016 4.193346 14 6 0 -1.365189 8.319389 4.372097 15 6 0 -1.373700 7.104177 3.433482 16 6 0 -1.499349 7.859264 5.800298 17 6 0 -2.209246 7.235658 8.040490 18 6 0 -0.890924 7.007118 7.765300 19 6 0 2.997857 4.744346 11.268513 20 6 0 0.109712 6.429029 8.681390 21 6 0 -0.108381 6.398523 10.064209 22 6 0 0.832832 5.843701 10.916371 23 6 0 2.017533 5.316266 10.389667 24 6 0 2.251316 5.349014 9.010587 25 6 0 1.300643 5.902664 8.167362 26 6 0 0.062358 9.652419 2.751276 27 6 0 1.187877 9.325561 1.997019 28 6 0 1.313108 9.799830 0.701462 29 6 0 0.352742 10.600410 0.105762 30 6 0 -0.775793 10.932657 0.846855 31 6 0 -0.899413 10.457767 2.141270 32 1 0 4.042492 11.816351 5.974855 33 1 0 0.795133 12.524381 3.468589 34 1 0 0.904886 7.946721 5.320350 35 1 0 -2.219817 8.956949 4.135782 36 1 0 -2.757755 7.022037 8.945710 37 1 0 -1.011564 6.825654 10.485802 38 1 0 0.658244 5.825555 11.985926 39 1 0 3.170052 4.940532 8.605517 40 1 0 1.475479 5.924340 7.098211 41 1 0 1.961232 8.705582 2.430009 42 1 0 0.485223 10.953986 -0.909458 43 1 0 -1.559156 11.555918 0.432592 44 1 0 -0.946186 11.045186 4.900590 45 1 0 -0.210383 10.061397 6.177544 46 1 0 -0.494470 6.482337 3.614593 47 1 0 -2.270259 6.502750 3.599904 48 1 0 -1.365010 7.426585 2.389908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904076 0.000000 3 F 8.727949 5.419684 0.000000 4 O 4.649233 4.244121 4.789906 0.000000 5 N 5.471767 3.866158 5.515473 2.843436 0.000000 6 N 5.993306 5.175605 6.092867 3.092515 1.352354 7 N 7.660519 5.274956 5.430599 4.464078 2.190559 8 N 2.553186 5.243540 7.421426 2.764567 4.375380 9 N 9.348876 12.642959 13.126537 8.980544 10.104987 10 C 7.268699 5.814382 5.997382 4.048147 2.083765 11 C 6.607247 3.970462 5.091903 3.779812 1.344189 12 C 4.096413 3.020928 5.802468 2.419221 1.447644 13 C 4.035568 2.884027 4.879452 1.404452 2.488582 14 C 2.848900 2.997890 5.891236 2.441304 3.846268 15 C 3.717711 3.809046 5.631741 2.953814 5.045627 16 C 1.733275 4.215128 7.178950 2.944353 4.279870 17 C 1.718019 6.318490 9.539337 4.985437 5.939641 18 C 2.539618 6.326661 8.790696 4.078122 5.342806 19 C 8.191634 11.531833 12.233446 7.951536 9.113834 20 C 3.986087 7.607014 9.482420 4.744892 6.035355 21 C 4.704322 8.679779 10.820210 6.054671 7.004469 22 C 6.078635 9.902034 11.610929 6.935514 7.902938 23 C 6.760642 10.171896 11.196281 6.737325 7.950870 24 C 6.292525 9.279643 9.909633 5.591483 7.111892 25 C 4.975504 7.966999 8.981552 4.463043 6.105565 26 C 5.265172 2.373902 3.622769 2.358793 2.976342 27 C 6.429370 3.622442 2.346912 2.646271 3.596937 28 C 7.599722 4.074828 1.344865 4.030532 4.596264 29 C 7.843490 3.614764 2.351546 4.944184 5.069162 30 C 6.923741 2.342260 3.608190 4.795847 4.647322 31 C 5.599871 1.354631 4.065337 3.685038 3.638188 32 H 8.069194 6.889198 6.623284 4.774480 3.125357 33 H 6.765656 3.344359 4.896731 4.259884 2.133188 34 H 4.127225 4.781763 5.735779 0.974256 3.238442 35 H 2.848817 2.275484 6.230736 3.357447 4.114858 36 H 2.453913 7.229247 10.618194 6.047985 6.864902 37 H 4.432349 8.683838 11.343191 6.555976 7.250903 38 H 6.777349 10.756356 12.650029 7.952344 8.740639 39 H 7.114999 9.724835 9.754344 5.780516 7.443942 40 H 4.914959 7.361403 7.989641 3.627758 5.629899 41 H 6.571673 4.511216 2.587097 2.247704 3.718853 42 H 8.877664 4.500903 2.596491 5.987605 6.031055 43 H 7.363064 2.555091 4.506521 5.765267 5.380795 44 H 4.130896 2.333198 6.146299 3.360540 2.075386 45 H 3.541875 3.867869 6.737320 2.709472 2.045846 46 H 4.208371 4.652264 5.517062 2.615871 5.169970 47 H 3.467287 4.384686 6.609531 3.938390 5.954726 48 H 4.613205 3.474786 4.914444 3.348094 5.237618 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472987 6.431767 0.000000 9 N 9.128768 11.227099 7.624321 0.000000 10 C 1.320052 1.359440 5.759361 9.917140 0.000000 11 C 2.203405 1.321499 5.649805 11.283583 2.088229 12 C 2.438200 3.602022 3.345505 9.962277 3.474993 13 C 3.300610 4.375966 2.955666 9.967456 4.273125 14 C 4.630475 5.868199 2.474338 10.036662 5.726765 15 C 5.748310 6.878662 3.182324 10.375303 6.761142 16 C 4.756868 6.436708 1.302944 8.885061 6.015743 17 C 6.083498 8.071498 2.305140 7.760272 7.401585 18 C 5.280618 7.384531 1.379648 6.862066 6.587656 19 C 8.206511 10.360758 6.482075 1.159855 9.079987 20 C 5.645259 7.872735 2.463318 5.387471 6.876043 21 C 6.530246 8.781324 3.726330 4.831207 7.723111 22 C 7.237639 9.493079 4.871034 3.508697 8.324753 23 C 7.161701 9.377101 5.079548 2.595298 8.154408 24 C 6.362158 8.529178 4.247549 3.509284 7.352587 25 C 5.552893 7.738026 2.868484 4.832042 6.673013 26 C 3.993371 4.276011 4.420668 11.308423 4.589993 27 C 4.333470 4.331919 5.187551 11.482220 4.665391 28 C 5.395299 4.861633 6.538612 12.796737 5.476385 29 C 6.089130 5.319217 7.208928 13.881722 6.153901 30 C 5.852951 5.269882 6.681987 13.747497 6.096693 31 C 4.873549 4.766906 5.351298 12.526119 5.363454 32 H 2.099290 2.151359 6.393305 9.637248 1.080834 33 H 3.231564 2.148729 6.123930 12.219934 3.147817 34 H 3.266165 5.015247 1.926479 8.129355 4.388819 35 H 5.106425 6.101184 3.316523 10.930769 6.141724 36 H 6.955218 8.969325 3.347912 7.718611 8.262444 37 H 6.895648 9.101004 4.065792 5.634871 8.113727 38 H 8.056099 10.295339 5.827862 3.491287 9.113243 39 H 6.623269 8.677347 4.887671 3.492291 7.491600 40 H 5.165091 7.235449 2.525466 5.645567 6.255727 41 H 4.126204 4.411391 4.937796 10.681255 4.472495 42 H 7.025180 6.025997 8.283638 14.884224 6.961605 43 H 6.651994 5.947266 7.440765 14.657203 6.870163 44 H 3.262618 3.968893 4.036985 10.875187 4.124932 45 H 2.522286 4.196036 2.737380 9.113514 3.755941 46 H 5.645034 6.909839 3.002242 9.651659 6.642907 47 H 6.656211 7.875427 3.486566 10.576387 7.732217 48 H 6.074747 6.861069 4.184847 11.331600 6.938869 11 12 13 14 15 11 C 0.000000 12 C 2.522712 0.000000 13 C 3.345954 1.553555 0.000000 14 C 4.760579 2.549292 1.563839 0.000000 15 C 5.839109 3.921335 2.560261 1.535516 0.000000 16 C 5.442977 2.968027 2.521214 1.506477 2.487521 17 C 7.220675 4.774847 4.810229 3.917143 4.684010 18 C 6.668079 4.355202 4.256245 3.668897 4.359717 19 C 10.329599 8.891790 8.888969 8.909414 9.277231 20 C 7.372038 5.318656 5.261218 4.931409 5.495168 21 C 8.340606 6.338525 6.491887 6.137542 6.787158 22 C 9.211382 7.410104 7.553940 7.334020 7.902608 23 C 9.214827 7.603518 7.587686 7.528127 7.942644 24 C 8.347764 6.779809 6.569723 6.589220 6.879348 25 C 7.383648 5.594624 5.322170 5.229843 5.568246 26 C 3.218304 2.512407 1.526218 2.538095 3.003532 27 C 3.605556 3.567736 2.533145 3.629260 3.682343 28 C 4.237259 4.702508 3.806442 4.778969 4.685020 29 C 4.539674 5.064350 4.351014 5.133806 5.126204 30 C 4.232687 4.383399 3.849072 4.427628 4.658904 31 C 3.575744 3.107887 2.562999 3.125092 3.625096 32 H 3.131872 4.461635 5.200923 6.636309 7.615661 33 H 1.080478 2.854957 3.538747 4.813033 5.838123 34 H 4.374210 2.655159 1.924544 2.488234 3.076054 35 H 4.872955 2.750108 2.166482 1.092115 2.154507 36 H 8.144641 5.732845 5.869248 4.953816 5.683926 37 H 8.578765 6.487812 6.781096 6.303465 7.067102 38 H 10.039034 8.262398 8.510311 8.263405 8.883015 39 H 8.601342 7.243076 6.914456 7.064483 7.216439 40 H 6.851236 5.129175 4.619277 4.608400 4.789580 41 H 3.912410 3.807803 2.725389 3.871167 3.833174 42 H 5.363167 6.108926 5.433868 6.185463 6.094074 43 H 4.887600 5.066474 4.698356 5.102200 5.371939 44 H 2.733843 1.090372 2.190335 2.807996 4.226904 45 H 3.309068 1.090316 2.180519 2.761848 4.198610 46 H 6.023184 4.220467 2.781737 2.169498 1.092031 47 H 6.795342 4.715418 3.510910 2.171545 1.092350 48 H 5.800458 4.242394 2.824847 2.173976 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431316 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734917 6.613674 5.702215 0.000000 20 C 3.596573 2.537512 1.474680 4.227617 0.000000 21 C 4.716937 3.034776 2.503546 3.719592 1.400244 22 C 5.972919 4.411629 3.775463 2.453552 2.420878 23 C 6.316455 5.202725 4.266779 1.435443 2.792173 24 C 5.538483 4.939344 3.764800 2.453809 2.421006 25 C 4.155867 3.756632 2.486853 3.720131 1.399857 26 C 3.866636 6.243133 5.748635 10.259126 6.749721 27 C 4.882228 7.240973 6.555124 10.498769 7.364316 28 C 6.137902 8.534828 7.909159 11.834647 8.745839 29 C 6.585732 8.991399 8.551431 12.880106 9.539438 30 C 5.874170 8.214072 7.955375 12.694352 9.080017 31 C 4.527762 6.848245 6.598239 11.451570 7.747401 32 H 6.811829 8.020837 7.118498 8.895354 7.198286 33 H 5.697792 7.609150 7.193379 11.234756 8.049622 34 H 2.453232 4.195544 3.175778 7.072225 3.772569 35 H 2.120047 4.267282 4.329110 9.790096 5.699090 36 H 3.489721 1.079778 2.208767 6.611381 2.940050 37 H 4.822886 2.753560 2.729215 4.584751 2.161128 38 H 6.859531 5.077140 4.648623 2.675347 3.403678 39 H 6.179932 5.875687 4.633386 2.675759 3.403977 40 H 3.778639 4.023014 2.686499 4.593630 2.150926 41 H 4.904154 7.143603 6.283701 9.740900 6.905837 42 H 7.650925 10.059209 9.629276 13.898774 10.611343 43 H 6.517753 8.773106 8.654867 13.586061 9.854581 44 H 3.356421 5.095763 4.951324 9.788080 6.059561 45 H 2.579368 3.930754 3.508949 8.030056 4.423325 46 H 2.771825 4.805883 4.202491 8.590660 5.102970 47 H 2.697437 4.501076 4.416727 9.468506 5.611702 48 H 3.440352 5.716491 5.412536 10.249812 6.538552 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414384 2.789153 2.407578 1.386122 0.000000 26 C 8.005997 9.042607 8.998331 7.905049 6.702836 27 C 8.679135 9.581453 9.338058 8.132279 7.057059 28 C 10.062333 10.964761 10.698593 9.472674 8.421860 29 C 10.818464 11.820577 11.681285 10.510835 9.378525 30 C 10.293853 11.396504 11.419798 10.343450 9.121526 31 C 8.937346 10.064426 10.147890 9.122169 7.867846 32 H 7.956471 8.390056 8.114317 7.365489 6.877247 33 H 9.046805 10.005117 10.067398 9.182598 8.135180 34 H 5.091937 5.978573 5.818526 4.709437 3.527077 35 H 6.793375 8.061474 8.385749 7.534715 6.162461 36 H 2.942616 4.261959 5.272384 5.281477 4.281286 37 H 1.084399 2.133406 3.385694 3.873385 3.401966 38 H 2.146858 1.083862 2.157564 3.408462 3.872990 39 H 3.873195 3.408571 2.157005 1.083981 2.147642 40 H 3.395674 3.872704 3.390761 2.142452 1.083569 41 H 8.239347 9.026737 8.651404 7.392882 6.419498 42 H 11.896469 12.887438 12.720145 11.530051 10.419665 43 H 11.021412 12.176233 12.282887 11.252882 9.998220 44 H 6.996882 8.149232 8.469600 7.717673 6.493503 45 H 5.341649 6.429132 6.724720 6.024338 4.851560 46 H 6.461705 7.448862 7.319256 6.159586 4.928098 47 H 6.817024 7.974598 8.117499 7.145015 5.828646 48 H 7.844165 8.946318 8.938187 7.824800 6.542707 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385309 0.000000 29 C 2.825199 2.428897 1.384951 0.000000 30 C 2.443015 2.785971 2.380743 1.390395 0.000000 31 C 1.394882 2.378966 2.720510 2.394061 1.384309 32 H 5.560174 5.493272 6.270931 7.038396 7.091768 33 H 3.049535 3.542910 3.917712 3.899484 3.445995 34 H 3.196780 3.609130 4.993475 5.876977 5.634949 35 H 2.758417 4.040119 4.998656 5.055699 4.099472 36 H 7.296778 8.316162 9.604982 10.031183 9.209374 37 H 8.304625 9.118471 10.487284 11.129031 10.480093 38 H 10.013927 10.597585 11.981770 12.807453 12.337659 39 H 8.132145 8.174946 9.462299 10.593266 10.567501 40 H 5.898418 6.137849 7.480922 8.486490 8.320512 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162233 43 H 3.410119 3.868865 3.377282 2.162214 1.083387 44 H 2.752547 3.992751 4.928285 4.987526 4.058874 45 H 3.461353 4.469158 5.690071 6.121615 5.430932 46 H 3.332386 3.678418 4.770684 5.476147 5.248320 47 H 4.010198 4.743017 5.666764 5.989990 5.425567 48 H 2.668765 3.205886 3.956698 4.270967 3.875658 31 32 33 34 35 31 C 0.000000 32 H 6.400356 0.000000 33 H 2.983983 4.162693 0.000000 34 H 4.434794 5.024638 4.939235 0.000000 35 H 2.823828 7.125650 4.718225 3.491065 0.000000 36 H 7.845896 8.834862 8.538013 5.235763 5.212357 37 H 9.101430 8.414225 9.218510 5.622407 6.806250 38 H 10.990947 9.136505 10.836883 6.999290 8.928248 39 H 9.422681 7.413394 9.462718 4.996045 8.072225 40 H 7.124840 6.524361 7.562908 2.752524 5.623870 41 H 3.367018 5.155043 4.125732 3.169513 4.522612 42 H 3.386796 7.796897 4.661489 6.930387 6.062990 43 H 2.135597 7.884349 3.962054 6.556523 4.572169 44 H 2.821541 5.160974 2.696449 3.633615 2.562772 45 H 4.113803 4.605203 3.796813 2.539775 3.070247 46 H 4.258955 7.389625 6.179861 2.648061 3.061399 47 H 4.432718 8.586360 6.758248 3.889285 2.512529 48 H 3.076795 7.833452 5.640682 3.743056 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336585 0.000000 38 H 4.726894 2.457403 0.000000 39 H 6.291843 4.957325 4.303441 0.000000 40 H 4.747469 4.298083 4.956549 2.472130 0.000000 41 H 8.219339 8.790190 10.065181 7.333058 5.455582 42 H 11.095110 12.212102 13.878820 11.571719 9.507929 43 H 9.719357 11.123951 13.085619 11.529329 9.238732 44 H 5.985859 7.000237 8.945430 8.242372 6.075942 45 H 4.836275 5.447294 7.241144 6.598912 4.561250 46 H 5.816747 6.899185 8.475808 6.380847 4.040749 47 H 5.393047 7.007437 8.908428 7.556035 5.157835 48 H 6.714309 8.125856 9.936821 8.085854 5.700284 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950477 2.518512 0.000000 44 H 4.475556 5.984471 4.538676 0.000000 45 H 4.538520 7.176780 6.087467 1.771965 0.000000 46 H 3.518029 6.436029 6.082755 4.762082 4.411245 47 H 4.911887 6.909451 6.006000 4.907003 4.852966 48 H 3.563892 5.172208 4.573857 4.424162 4.756215 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319171 0.0729735 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4780407981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4355846420 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000014 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1332 711. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2933 914. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000372 0.000002128 0.000001475 2 9 0.000000503 0.000001554 0.000001080 3 9 -0.000001557 -0.000000435 -0.000000691 4 8 -0.000000588 -0.000001050 0.000000536 5 7 0.000000537 -0.000000533 -0.000000551 6 7 0.000001614 -0.000000894 -0.000000511 7 7 0.000002041 -0.000001751 -0.000000431 8 7 0.000000162 0.000001024 0.000000477 9 7 -0.000000168 -0.000003173 -0.000001922 10 6 0.000001888 -0.000001838 -0.000000405 11 6 0.000002175 -0.000000317 -0.000000232 12 6 0.000000752 0.000000490 0.000000157 13 6 0.000000356 0.000000952 -0.000000554 14 6 -0.000000535 0.000001505 0.000000628 15 6 -0.000001308 0.000001285 0.000000096 16 6 -0.000000254 0.000000266 0.000001306 17 6 -0.000000162 0.000001126 0.000001040 18 6 0.000000542 0.000000231 -0.000000338 19 6 -0.000000138 -0.000002262 -0.000001934 20 6 0.000000104 -0.000000479 -0.000000695 21 6 0.000000556 -0.000000480 0.000000262 22 6 0.000000825 -0.000001037 -0.000000662 23 6 -0.000000109 -0.000001795 -0.000001387 24 6 -0.000001291 -0.000001421 -0.000000986 25 6 -0.000000670 -0.000001120 -0.000000440 26 6 -0.000000714 0.000001013 -0.000000202 27 6 -0.000001608 0.000000033 0.000000483 28 6 -0.000000743 0.000000318 -0.000000811 29 6 -0.000001244 0.000000552 0.000000373 30 6 -0.000000438 0.000001002 0.000001300 31 6 0.000001122 0.000001092 0.000000776 32 1 0.000002423 -0.000002399 -0.000000814 33 1 0.000001753 0.000000028 0.000000728 34 1 -0.000000159 -0.000000297 -0.000000627 35 1 -0.000000340 0.000001721 0.000001141 36 1 0.000000141 0.000001453 0.000001213 37 1 0.000000750 0.000000298 0.000000481 38 1 0.000000776 -0.000001138 -0.000000475 39 1 -0.000000839 -0.000002252 -0.000001848 40 1 -0.000000901 -0.000000918 -0.000000853 41 1 -0.000001035 -0.000000568 -0.000000655 42 1 -0.000000958 0.000000936 0.000000261 43 1 -0.000000091 0.000002017 0.000001009 44 1 0.000002137 0.000000845 0.000001168 45 1 0.000001182 -0.000000046 0.000000691 46 1 -0.000002208 0.000000969 0.000000084 47 1 -0.000002057 0.000001908 0.000000855 48 1 -0.000001855 0.000001461 0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003173 RMS 0.000001124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001059 RMS 0.000000276 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 DE= 1.55D-10 DEPred=-3.70D-11 R=-4.18D+00 Trust test=-4.18D+00 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00007 0.00218 0.00410 0.00470 0.00619 Eigenvalues --- 0.00654 0.00841 0.00996 0.01233 0.01473 Eigenvalues --- 0.01556 0.01675 0.01749 0.01833 0.01911 Eigenvalues --- 0.01961 0.01992 0.02069 0.02071 0.02092 Eigenvalues --- 0.02181 0.02204 0.02226 0.02254 0.02290 Eigenvalues --- 0.02371 0.02539 0.02676 0.02811 0.02889 Eigenvalues --- 0.03208 0.03373 0.03598 0.04105 0.04275 Eigenvalues --- 0.04692 0.04978 0.05147 0.05403 0.05482 Eigenvalues --- 0.05562 0.05704 0.06183 0.06322 0.06933 Eigenvalues --- 0.07655 0.08381 0.08597 0.09033 0.10562 Eigenvalues --- 0.11084 0.12369 0.13005 0.14087 0.14226 Eigenvalues --- 0.14489 0.14738 0.14912 0.15164 0.15484 Eigenvalues --- 0.15723 0.15815 0.15950 0.16092 0.16277 Eigenvalues --- 0.17911 0.17947 0.18233 0.18888 0.19734 Eigenvalues --- 0.20048 0.20960 0.21356 0.21528 0.21924 Eigenvalues --- 0.22343 0.22686 0.22962 0.23198 0.23498 Eigenvalues --- 0.23849 0.24222 0.25220 0.26146 0.26689 Eigenvalues --- 0.27723 0.28495 0.28868 0.30104 0.30496 Eigenvalues --- 0.31114 0.32200 0.33220 0.33879 0.34246 Eigenvalues --- 0.34274 0.34336 0.34625 0.34788 0.35091 Eigenvalues --- 0.35369 0.35488 0.35511 0.35591 0.35697 Eigenvalues --- 0.36110 0.36290 0.36432 0.36618 0.37116 Eigenvalues --- 0.37470 0.38160 0.38917 0.39438 0.40650 Eigenvalues --- 0.41573 0.41659 0.42059 0.42610 0.43435 Eigenvalues --- 0.44423 0.45306 0.45631 0.46222 0.47061 Eigenvalues --- 0.48448 0.48852 0.49279 0.49449 0.49720 Eigenvalues --- 0.51858 0.52239 0.52774 0.54599 0.59057 Eigenvalues --- 0.59952 0.66302 1.26916 Eigenvalue 1 is 7.37D-05 Eigenvector: D73 D74 D67 D65 D63 1 -0.26088 -0.24579 0.24294 0.24255 0.24024 D75 D76 D5 D7 D6 1 -0.22404 -0.20895 -0.20592 -0.18619 -0.17420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 206 205 204 203 202 RFO step: Lambda=-3.84735002D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.00774 0.00562 0.88435 0.00787 0.09442 Iteration 1 RMS(Cart)= 0.00001663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24658 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86024 A18 1.93132 0.00000 0.00000 0.00000 0.00001 1.93132 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90808 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 0.00000 0.00000 0.00000 0.00000 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10974 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09959 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09158 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00025 0.00000 0.00000 0.00000 -0.00001 0.00025 D2 3.12763 0.00000 0.00000 0.00000 0.00000 3.12763 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11308 0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.26406 0.00000 -0.00001 0.00001 0.00000 1.26407 D6 -0.84941 0.00000 -0.00001 0.00001 0.00000 -0.84940 D7 -2.95042 0.00000 -0.00001 0.00001 0.00000 -2.95042 D8 0.00509 0.00000 0.00000 0.00000 0.00000 0.00509 D9 3.08665 0.00000 0.00000 0.00000 0.00000 3.08664 D10 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D11 -3.14020 0.00000 0.00001 0.00000 0.00001 -3.14019 D12 -3.08129 0.00000 0.00000 0.00000 0.00000 -3.08129 D13 0.06780 0.00000 0.00001 0.00000 0.00001 0.06781 D14 -1.58285 0.00000 0.00000 0.00000 0.00000 -1.58285 D15 2.55871 0.00000 0.00000 0.00000 -0.00001 2.55870 D16 0.51499 0.00000 0.00000 0.00000 -0.00001 0.51498 D17 1.48571 0.00000 0.00000 0.00000 -0.00001 1.48570 D18 -0.65592 0.00000 0.00000 -0.00001 -0.00001 -0.65593 D19 -2.69964 0.00000 0.00000 -0.00001 -0.00001 -2.69965 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D23 -3.13535 0.00000 0.00000 0.00000 0.00000 -3.13535 D24 0.00414 0.00000 0.00000 0.00000 0.00000 0.00414 D25 3.13788 0.00000 -0.00001 0.00000 -0.00001 3.13788 D26 -0.00853 0.00000 0.00001 0.00000 0.00001 -0.00852 D27 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 D28 0.01515 0.00000 0.00000 0.00000 -0.00001 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 -0.00001 -3.13631 D30 0.95246 0.00000 -0.00001 0.00000 -0.00001 0.95246 D31 3.07462 0.00000 -0.00001 0.00000 -0.00001 3.07461 D32 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0.00000 -0.00001 2.04341 D51 -1.06626 0.00000 -0.00001 0.00000 0.00000 -1.06626 D52 -2.13106 0.00000 -0.00001 0.00000 -0.00001 -2.13107 D53 1.04244 0.00000 -0.00001 0.00000 0.00000 1.04244 D54 1.00700 0.00000 0.00001 0.00001 0.00001 1.00701 D55 3.10348 0.00000 0.00001 0.00001 0.00001 3.10349 D56 -1.08918 0.00000 0.00001 0.00001 0.00001 -1.08916 D57 -1.13159 0.00000 0.00001 0.00001 0.00001 -1.13157 D58 0.96490 0.00000 0.00001 0.00001 0.00001 0.96491 D59 3.05542 0.00000 0.00001 0.00001 0.00001 3.05544 D60 3.08496 0.00000 0.00001 0.00001 0.00001 3.08498 D61 -1.10174 0.00000 0.00001 0.00001 0.00001 -1.10173 D62 0.98879 0.00000 0.00001 0.00001 0.00001 0.98880 D63 2.36966 0.00000 0.00001 -0.00001 -0.00001 2.36965 D64 -0.78751 0.00000 0.00001 -0.00001 0.00000 -0.78751 D65 -1.76460 0.00000 0.00001 -0.00001 -0.00001 -1.76461 D66 1.36142 0.00000 0.00001 -0.00001 0.00000 1.36142 D67 0.30963 0.00000 0.00000 -0.00001 -0.00001 0.30962 D68 -2.84754 0.00000 0.00001 -0.00001 0.00000 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10443 0.00000 0.00000 0.00000 0.00000 3.10443 D72 -0.02645 0.00000 0.00000 0.00000 0.00000 -0.02645 D73 2.83199 0.00000 -0.00001 0.00001 0.00001 2.83199 D74 -0.30740 0.00000 0.00000 0.00001 0.00001 -0.30739 D75 -0.32080 0.00000 -0.00001 0.00001 0.00000 -0.32080 D76 2.82300 0.00000 -0.00001 0.00001 0.00000 2.82300 D77 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D78 -0.02757 0.00000 0.00000 0.00000 0.00000 -0.02757 D79 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D80 3.11183 0.00000 0.00000 0.00000 0.00000 3.11183 D81 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D82 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D83 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D84 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14054 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D87 -3.11602 0.00000 0.00000 0.00000 0.00000 -3.11602 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00604 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13509 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10964 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02718 0.00000 0.00000 0.00000 0.00000 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02217 0.00000 0.00000 0.00000 0.00000 -0.02217 D106 3.10869 0.00000 0.00001 0.00000 0.00000 3.10869 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00001 0.00000 0.00000 -0.00194 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00239 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00001 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.984483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927652 6.677170 2 9 0 -2.007184 10.812279 2.835669 3 9 0 2.411864 9.469686 -0.000249 4 8 0 1.072980 8.393453 4.471032 5 7 0 1.117286 11.169562 5.084515 6 7 0 2.151583 10.906408 5.915081 7 7 0 2.699970 12.550460 4.462601 8 7 0 -0.511367 7.358185 6.486195 9 7 0 3.789790 4.282002 11.978668 10 6 0 3.071506 11.759027 5.503597 11 6 0 1.464408 12.145025 4.227297 12 6 0 -0.104908 10.396112 5.145249 13 6 0 -0.064511 9.169012 4.193343 14 6 0 -1.365193 8.319383 4.372094 15 6 0 -1.373695 7.104169 3.433482 16 6 0 -1.499358 7.859264 5.800297 17 6 0 -2.209253 7.235671 8.040495 18 6 0 -0.890931 7.007131 7.765303 19 6 0 2.997870 4.744356 11.268489 20 6 0 0.109707 6.429044 8.681391 21 6 0 -0.108380 6.398531 10.064211 22 6 0 0.832839 5.843708 10.916366 23 6 0 2.017537 5.316277 10.389654 24 6 0 2.251314 5.349032 9.010573 25 6 0 1.300637 5.902684 8.167356 26 6 0 0.062357 9.652416 2.751275 27 6 0 1.187880 9.325569 1.997021 28 6 0 1.313112 9.799841 0.701465 29 6 0 0.352741 10.600412 0.105763 30 6 0 -0.775798 10.932650 0.846853 31 6 0 -0.899416 10.457758 2.141268 32 1 0 4.042486 11.816313 5.974893 33 1 0 0.795159 12.524373 3.468592 34 1 0 0.904880 7.946713 5.320350 35 1 0 -2.219822 8.956938 4.135773 36 1 0 -2.757765 7.022055 8.945715 37 1 0 -1.011563 6.825657 10.485811 38 1 0 0.658256 5.825557 11.985921 39 1 0 3.170050 4.940556 8.605496 40 1 0 1.475470 5.924367 7.098205 41 1 0 1.961239 8.705594 2.430012 42 1 0 0.485223 10.953993 -0.909455 43 1 0 -1.559164 11.555907 0.432588 44 1 0 -0.946185 11.045188 4.900584 45 1 0 -0.210394 10.061391 6.177539 46 1 0 -0.494471 6.482326 3.614609 47 1 0 -2.270259 6.502746 3.599894 48 1 0 -1.364989 7.426573 2.389907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904064 0.000000 3 F 8.727958 5.419683 0.000000 4 O 4.649234 4.244118 4.789911 0.000000 5 N 5.471759 3.866170 5.515464 2.843432 0.000000 6 N 5.993285 5.175615 6.092869 3.092509 1.352354 7 N 7.660510 5.274986 5.430580 4.464065 2.190558 8 N 2.553186 5.243527 7.421434 2.764565 4.375363 9 N 9.348877 12.642938 13.126508 8.980517 10.104954 10 C 7.268680 5.814401 5.997377 4.048134 2.083765 11 C 6.607245 3.970490 5.091881 3.779803 1.344190 12 C 4.096408 3.020929 5.802461 2.419221 1.447644 13 C 4.035570 2.884023 4.879452 1.404452 2.488580 14 C 2.848904 2.997881 5.891243 2.441303 3.846266 15 C 3.717722 3.809039 5.631753 2.953808 5.045624 16 C 1.733276 4.215117 7.178959 2.944355 4.279864 17 C 1.718019 6.318479 9.539346 4.985437 5.939627 18 C 2.539618 6.326648 8.790702 4.078119 5.342788 19 C 8.191635 11.531813 12.233422 7.951511 9.113802 20 C 3.986087 7.607000 9.482421 4.744883 6.035332 21 C 4.704328 8.679773 10.820212 6.054666 7.004452 22 C 6.078640 9.902025 11.610923 6.935503 7.902918 23 C 6.760642 10.171879 11.196267 6.737306 7.950842 24 C 6.292520 9.279618 9.909616 5.591458 7.111857 25 C 4.975499 7.966975 8.981543 4.463022 6.105532 26 C 5.265174 2.373901 3.622769 2.358794 2.976343 27 C 6.429376 3.622440 2.346912 2.646275 3.596931 28 C 7.599728 4.074827 1.344865 4.030537 4.596261 29 C 7.843491 3.614764 2.351546 4.944187 5.069166 30 C 6.923738 2.342261 3.608190 4.795849 4.647330 31 C 5.599868 1.354631 4.065336 3.685038 3.638194 32 H 8.069170 6.889217 6.623285 4.774467 3.125357 33 H 6.765664 3.344396 4.896703 4.259879 2.133188 34 H 4.127227 4.781760 5.735785 0.974256 3.238439 35 H 2.848820 2.275473 6.230739 3.357448 4.114864 36 H 2.453913 7.229235 10.618203 6.047985 6.864888 37 H 4.432361 8.683841 11.343200 6.555979 7.250896 38 H 6.777357 10.756351 12.650024 7.952336 8.740623 39 H 7.114992 9.724803 9.754318 5.780484 7.443901 40 H 4.914951 7.361371 7.989629 3.627730 5.629859 41 H 6.571684 4.511215 2.587096 2.247710 3.718842 42 H 8.877666 4.500903 2.596492 5.987609 6.031058 43 H 7.363059 2.555093 4.506520 5.765269 5.380806 44 H 4.130899 2.333204 6.146289 3.360542 2.075382 45 H 3.541865 3.867866 6.737316 2.709471 2.045844 46 H 4.208371 4.652262 5.517092 2.615869 5.169968 47 H 3.467304 4.384670 6.609542 3.938388 5.954723 48 H 4.613220 3.474785 4.914446 3.348079 5.237611 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472959 6.431744 0.000000 9 N 9.128722 11.227037 7.624311 0.000000 10 C 1.320051 1.359440 5.759330 9.917075 0.000000 11 C 2.203406 1.321499 5.649791 11.283540 2.088229 12 C 2.438196 3.602022 3.345495 9.962260 3.474991 13 C 3.300606 4.375962 2.955663 9.967436 4.273119 14 C 4.630467 5.868198 2.474337 10.036646 5.726757 15 C 5.748300 6.878657 3.182325 10.375279 6.761131 16 C 4.756852 6.436700 1.302944 8.885052 6.015728 17 C 6.083468 8.071479 2.305141 7.760277 7.401555 18 C 5.280585 7.384504 1.379647 6.862064 6.587620 19 C 8.206465 10.360700 6.482066 1.159855 9.079923 20 C 5.645221 7.872698 2.463315 5.387470 6.875998 21 C 6.530212 8.781292 3.726330 4.831208 7.723068 22 C 7.237601 9.493038 4.871031 3.508699 8.324704 23 C 7.161657 9.377050 5.079541 2.595298 8.154350 24 C 6.362110 8.529121 4.247539 3.509281 7.352525 25 C 5.552847 7.737975 2.868474 4.832038 6.672956 26 C 3.993374 4.276014 4.420666 11.308399 4.589996 27 C 4.333471 4.331907 5.187555 11.482194 4.665387 28 C 5.395305 4.861628 6.538617 12.796710 5.476389 29 C 6.089142 5.319230 7.208928 13.881697 6.153917 30 C 5.852964 5.269906 6.681983 13.747473 6.096714 31 C 4.873557 4.766924 5.351293 12.526096 5.363468 32 H 2.099289 2.151360 6.393270 9.637168 1.080834 33 H 3.231565 2.148730 6.123924 12.219898 3.147818 34 H 3.266155 5.015233 1.926478 8.129330 4.388802 35 H 5.106423 6.101194 3.316521 10.930758 6.141726 36 H 6.955188 8.969305 3.347913 7.718625 8.262414 37 H 6.895621 9.100983 4.065797 5.634873 8.113695 38 H 8.056064 10.295303 5.827860 3.491292 9.113197 39 H 6.623217 8.677280 4.887658 3.492286 7.491531 40 H 5.165041 7.235393 2.525453 5.645561 6.255666 41 H 4.126200 4.411364 4.937805 10.681227 4.472479 42 H 7.025192 6.026010 8.283639 14.884198 6.961622 43 H 6.652009 5.947299 7.440760 14.657182 6.870189 44 H 3.262611 3.968893 4.036982 10.875175 4.124928 45 H 2.522275 4.196033 2.737366 9.113501 3.755933 46 H 5.645023 6.909833 3.002236 9.651622 6.642894 47 H 6.656202 7.875423 3.486576 10.576378 7.732208 48 H 6.074734 6.861062 4.184845 11.331567 6.938856 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345952 1.553554 0.000000 14 C 4.760582 2.549292 1.563840 0.000000 15 C 5.839110 3.921333 2.560260 1.535516 0.000000 16 C 5.442976 2.968025 2.521216 1.506478 2.487524 17 C 7.220666 4.774840 4.810229 3.917146 4.684017 18 C 6.668063 4.355193 4.256242 3.668896 4.359720 19 C 10.329559 8.891774 8.888951 8.909400 9.277210 20 C 7.372015 5.318645 5.261212 4.931405 5.495163 21 C 8.340588 6.338521 6.491886 6.137544 6.787158 22 C 9.211358 7.410097 7.553934 7.334017 7.902601 23 C 9.214792 7.603504 7.587672 7.528117 7.942628 24 C 8.347722 6.779788 6.569703 6.589203 6.879327 25 C 7.383611 5.594602 5.322152 5.229828 5.568229 26 C 3.218305 2.512404 1.526216 2.538096 3.003534 27 C 3.605541 3.567731 2.533145 3.629265 3.682351 28 C 4.237248 4.702503 3.806442 4.778974 4.685029 29 C 4.539678 5.064347 4.351014 5.133807 5.126209 30 C 4.232703 4.383398 3.849070 4.427626 4.658905 31 C 3.575759 3.107885 2.562996 3.125089 3.625096 32 H 3.131873 4.461632 5.200918 6.636300 7.615648 33 H 1.080478 2.854961 3.538749 4.813043 5.838132 34 H 4.374204 2.655162 1.924546 2.488234 3.076046 35 H 4.872969 2.750113 2.166485 1.092115 2.154507 36 H 8.144632 5.732839 5.869249 4.953819 5.683934 37 H 8.578759 6.487817 6.781104 6.303476 7.067110 38 H 10.039014 8.262396 8.510309 8.263406 8.883011 39 H 8.601292 7.243048 6.914428 7.064460 7.216410 40 H 6.851191 5.129146 4.619252 4.608379 4.789559 41 H 3.912385 3.807798 2.725391 3.871175 3.833185 42 H 5.363169 6.108922 5.433867 6.185464 6.094082 43 H 4.887623 5.066474 4.698355 5.102198 5.371940 44 H 2.733846 1.090371 2.190338 2.808004 4.226913 45 H 3.309069 1.090316 2.180518 2.761845 4.198605 46 H 6.023185 4.220466 2.781740 2.169497 1.092030 47 H 6.795343 4.715418 3.510909 2.171545 1.092350 48 H 5.800455 4.242391 2.824840 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734910 6.613677 5.702213 0.000000 20 C 3.596570 2.537513 1.474679 4.227616 0.000000 21 C 4.716940 3.034782 2.503549 3.719593 1.400245 22 C 5.972920 4.411635 3.775465 2.453553 2.420879 23 C 6.316449 5.202728 4.266778 1.435443 2.792173 24 C 5.538472 4.939344 3.764796 2.453806 2.421005 25 C 4.155856 3.756631 2.486849 3.720128 1.399857 26 C 3.866638 6.243134 5.748632 10.259105 6.749715 27 C 4.882234 7.240978 6.555127 10.498747 7.364313 28 C 6.137908 8.534833 7.909162 11.834624 8.745837 29 C 6.585734 8.991400 8.551430 12.880084 9.539433 30 C 5.874168 8.214069 7.955370 12.694331 9.080009 31 C 4.527759 6.848241 6.598233 11.451549 7.747392 32 H 6.811810 8.020800 7.118455 8.895277 7.198232 33 H 5.697798 7.609150 7.193371 11.234723 8.049606 34 H 2.453234 4.195545 3.175775 7.072203 3.772560 35 H 2.120047 4.267285 4.329110 9.790087 5.699087 36 H 3.489722 1.079778 2.208770 6.611394 2.940056 37 H 4.822896 2.753569 2.729221 4.584752 2.161130 38 H 6.859534 5.077147 4.648625 2.675351 3.403678 39 H 6.179917 5.875686 4.633381 2.675756 3.403976 40 H 3.778624 4.023011 2.686495 4.593625 2.150926 41 H 4.904165 7.143613 6.283708 9.740877 6.905838 42 H 7.650927 10.059211 9.629276 13.898752 10.611338 43 H 6.517749 8.773101 8.654861 13.586042 9.854573 44 H 3.356427 5.095763 4.951321 9.788068 6.059554 45 H 2.579361 3.930742 3.508935 8.030042 4.423311 46 H 2.771821 4.805879 4.202483 8.590626 5.102955 47 H 2.697444 4.501093 4.416740 9.468499 5.611709 48 H 3.440355 5.716500 5.412537 10.249783 6.538544 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789221 2.426689 1.399139 0.000000 25 C 2.414384 2.789152 2.407577 1.386122 0.000000 26 C 8.005995 9.042600 8.998315 7.905028 6.702818 27 C 8.679135 9.581446 9.338042 8.132259 7.057045 28 C 10.062334 10.964755 10.698578 9.472655 8.421848 29 C 10.818463 11.820570 11.681270 10.510815 9.378510 30 C 10.293851 11.396496 11.419782 10.343429 9.121507 31 C 8.937343 10.064419 10.147873 9.122146 7.867825 32 H 7.956416 8.389993 8.114246 7.365417 6.877182 33 H 9.046796 10.005101 10.067371 9.182563 8.135150 34 H 5.091933 5.978563 5.818508 4.709413 3.527055 35 H 6.793380 8.061475 8.385741 7.534701 6.162448 36 H 2.942628 4.261972 5.272395 5.281485 4.281292 37 H 1.084400 2.133406 3.385694 3.873385 3.401967 38 H 2.146858 1.083862 2.157563 3.408461 3.872989 39 H 3.873195 3.408571 2.157005 1.083981 2.147641 40 H 3.395675 3.872704 3.390759 2.142451 1.083569 41 H 8.239349 9.026732 8.651390 7.392864 6.419488 42 H 11.896468 12.887432 12.720130 11.530032 10.419651 43 H 11.021409 12.176227 12.282872 11.252860 9.998201 44 H 6.996884 8.149230 8.469590 7.717655 6.493486 45 H 5.341644 6.429126 6.724707 6.024318 4.851538 46 H 6.461691 7.448841 7.319228 6.159555 4.928073 47 H 6.817036 7.974605 8.117497 7.145008 5.828643 48 H 7.844162 8.946307 8.938165 7.824771 6.542684 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825200 2.428898 1.384950 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384309 32 H 5.560179 5.493272 6.270940 7.038418 7.091792 33 H 3.049538 3.542894 3.917696 3.899484 3.446013 34 H 3.196782 3.609134 4.993479 5.876981 5.634951 35 H 2.758418 4.040122 4.998658 5.055697 4.099468 36 H 7.296779 8.316167 9.604988 10.031184 9.209370 37 H 8.304632 9.118479 10.487292 11.129039 10.480099 38 H 10.013922 10.597580 11.981766 12.807449 12.337655 39 H 8.132115 8.174917 9.462272 10.593237 10.567471 40 H 5.898393 6.137830 7.480905 8.486470 8.320487 41 H 2.146028 1.081634 2.146000 3.402901 3.867498 42 H 3.908179 3.404864 2.147681 1.083161 2.162232 43 H 3.410120 3.868865 3.377281 2.162213 1.083387 44 H 2.752545 3.992744 4.928277 4.987519 4.058871 45 H 3.461350 4.469154 5.690068 6.121612 5.430929 46 H 3.332398 3.678441 4.770710 5.476167 5.248333 47 H 4.010196 4.743022 5.666769 5.989988 5.425559 48 H 2.668760 3.205883 3.956698 4.270968 3.875659 31 32 33 34 35 31 C 0.000000 32 H 6.400371 0.000000 33 H 2.984003 4.162695 0.000000 34 H 4.434795 5.024619 4.939233 0.000000 35 H 2.823825 7.125650 4.718245 3.491066 0.000000 36 H 7.845892 8.834823 8.538012 5.235765 5.212360 37 H 9.101436 8.414180 9.218513 5.622411 6.806264 38 H 10.990943 9.136445 10.836871 6.999283 8.928253 39 H 9.422650 7.413316 9.462673 4.996014 8.072204 40 H 7.124813 6.524295 7.562870 2.752494 5.623849 41 H 3.367017 5.155031 4.125708 3.169519 4.522618 42 H 3.386795 7.796920 4.661486 6.930391 6.062988 43 H 2.135599 7.884380 3.962081 6.556525 4.572165 44 H 2.821540 5.160970 2.696455 3.633620 2.562787 45 H 4.113800 4.605193 3.796817 2.539778 3.070249 46 H 4.258965 7.389610 6.179871 2.648050 3.061398 47 H 4.432711 8.586348 6.758256 3.889283 2.512523 48 H 3.076795 7.833437 5.640689 3.743040 2.474027 36 37 38 39 40 36 H 0.000000 37 H 2.336598 0.000000 38 H 4.726908 2.457402 0.000000 39 H 6.291850 4.957325 4.303441 0.000000 40 H 4.747473 4.298085 4.956548 2.472127 0.000000 41 H 8.219349 8.790200 10.065177 7.333031 5.455569 42 H 11.095111 12.212109 13.878816 11.571691 9.507910 43 H 9.719351 11.123957 13.085617 11.529300 9.238707 44 H 5.985859 7.000248 8.945434 8.242348 6.075917 45 H 4.836265 5.447297 7.241142 6.598888 4.561220 46 H 5.816743 6.899179 8.475788 6.380809 4.040721 47 H 5.393065 7.007456 8.908437 7.556022 5.157829 48 H 6.714319 8.125864 9.936814 8.085815 5.700255 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475549 5.984463 4.538675 0.000000 45 H 4.538517 7.176776 6.087465 1.771965 0.000000 46 H 3.518055 6.436052 6.082767 4.762089 4.411238 47 H 4.911898 6.909451 6.005990 4.907010 4.852964 48 H 3.563888 5.172211 4.573861 4.424170 4.756209 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319169 0.0729738 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4797635327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4373073478 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000006 0.000003 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3003 2532. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3662 3566. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000138 0.000001732 0.000001123 2 9 0.000000780 0.000001918 0.000000900 3 9 -0.000001395 -0.000000708 -0.000000877 4 8 -0.000000513 -0.000000549 -0.000000166 5 7 0.000001178 -0.000000476 0.000000017 6 7 0.000001856 -0.000001532 -0.000000954 7 7 0.000002123 -0.000001722 -0.000000366 8 7 -0.000000114 0.000000069 0.000000064 9 7 -0.000000230 -0.000003093 -0.000001965 10 6 0.000002085 -0.000000817 -0.000000567 11 6 0.000001951 -0.000000499 0.000000325 12 6 0.000001459 0.000000412 0.000000711 13 6 -0.000000304 0.000000082 0.000000475 14 6 -0.000000618 0.000001441 0.000000635 15 6 -0.000001901 0.000001530 0.000000662 16 6 -0.000000066 0.000001512 0.000000751 17 6 -0.000000072 0.000001447 0.000000554 18 6 -0.000000013 0.000000226 0.000000497 19 6 -0.000000034 -0.000002562 -0.000001175 20 6 0.000000160 -0.000000402 -0.000000051 21 6 0.000000208 -0.000000390 -0.000000066 22 6 0.000000062 -0.000000982 -0.000000439 23 6 0.000000552 -0.000001851 -0.000001668 24 6 -0.000000756 -0.000001582 -0.000001419 25 6 -0.000000441 -0.000001113 -0.000000840 26 6 -0.000000241 0.000000841 -0.000000213 27 6 -0.000000942 -0.000000207 -0.000000274 28 6 -0.000001098 0.000000223 -0.000000085 29 6 -0.000001107 0.000000941 0.000000386 30 6 -0.000000267 0.000001227 0.000001351 31 6 -0.000000329 0.000001405 0.000000326 32 1 0.000002309 -0.000002457 -0.000001011 33 1 0.000002003 -0.000000135 0.000000646 34 1 -0.000000507 0.000000131 -0.000000637 35 1 -0.000000231 0.000001891 0.000001075 36 1 0.000000556 0.000001403 0.000001154 37 1 0.000001105 0.000000193 0.000000210 38 1 0.000000869 -0.000001134 -0.000000357 39 1 -0.000001025 -0.000002233 -0.000001599 40 1 -0.000001089 -0.000000983 -0.000000793 41 1 -0.000001062 -0.000000624 -0.000000533 42 1 -0.000001001 0.000000723 0.000000241 43 1 -0.000000036 0.000001816 0.000001284 44 1 0.000001059 0.000000739 0.000000842 45 1 0.000000948 0.000000167 0.000000597 46 1 -0.000001824 0.000000661 -0.000000026 47 1 -0.000001983 0.000001871 0.000000730 48 1 -0.000001925 0.000001453 0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003093 RMS 0.000001102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000728 RMS 0.000000185 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 DE= -3.64D-12 DEPred=-5.98D-11 R= 6.08D-02 Trust test= 6.08D-02 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00168 0.00201 0.00408 0.00462 0.00529 Eigenvalues --- 0.00742 0.00846 0.00970 0.01332 0.01549 Eigenvalues --- 0.01691 0.01764 0.01806 0.01868 0.01955 Eigenvalues --- 0.01968 0.02006 0.02038 0.02085 0.02121 Eigenvalues --- 0.02167 0.02222 0.02240 0.02245 0.02353 Eigenvalues --- 0.02431 0.02571 0.02688 0.02764 0.03000 Eigenvalues --- 0.03077 0.03538 0.04020 0.04395 0.04594 Eigenvalues --- 0.04846 0.05066 0.05231 0.05370 0.05490 Eigenvalues --- 0.05668 0.05702 0.06185 0.06613 0.07098 Eigenvalues --- 0.07622 0.08379 0.08749 0.09385 0.10772 Eigenvalues --- 0.11359 0.12184 0.13015 0.14124 0.14366 Eigenvalues --- 0.14645 0.14811 0.14920 0.15197 0.15543 Eigenvalues --- 0.15719 0.15794 0.15928 0.16115 0.16580 Eigenvalues --- 0.17146 0.17867 0.18363 0.19095 0.19629 Eigenvalues --- 0.20459 0.21289 0.21455 0.21664 0.21849 Eigenvalues --- 0.22333 0.22502 0.23024 0.23283 0.23650 Eigenvalues --- 0.23960 0.24356 0.25211 0.25882 0.27400 Eigenvalues --- 0.27858 0.28532 0.29079 0.29669 0.30782 Eigenvalues --- 0.30831 0.31952 0.32849 0.33649 0.34085 Eigenvalues --- 0.34214 0.34318 0.34669 0.34798 0.35168 Eigenvalues --- 0.35343 0.35490 0.35513 0.35544 0.35682 Eigenvalues --- 0.36091 0.36190 0.36293 0.36492 0.36715 Eigenvalues --- 0.37661 0.38022 0.38901 0.39200 0.40511 Eigenvalues --- 0.41290 0.41884 0.42447 0.42941 0.43402 Eigenvalues --- 0.44214 0.45224 0.45737 0.46074 0.47650 Eigenvalues --- 0.47971 0.48523 0.48989 0.49155 0.49658 Eigenvalues --- 0.52013 0.52343 0.52935 0.55815 0.59421 Eigenvalues --- 0.60115 0.66281 1.25463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 207 206 205 204 203 RFO step: Lambda=-1.95512441D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.01927 0.02534 0.04124 0.91065 0.00350 Iteration 1 RMS(Cart)= 0.00000818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86024 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90808 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.199273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927634 6.677164 2 9 0 -2.007182 10.812286 2.835668 3 9 0 2.411857 9.469682 -0.000257 4 8 0 1.072979 8.393453 4.471027 5 7 0 1.117290 11.169559 5.084519 6 7 0 2.151588 10.906402 5.915083 7 7 0 2.699976 12.550459 4.462610 8 7 0 -0.511363 7.358186 6.486194 9 7 0 3.789786 4.282013 11.978683 10 6 0 3.071511 11.759024 5.503604 11 6 0 1.464414 12.145025 4.227304 12 6 0 -0.104905 10.396111 5.145251 13 6 0 -0.064510 9.169014 4.193341 14 6 0 -1.365193 8.319387 4.372094 15 6 0 -1.373701 7.104175 3.433479 16 6 0 -1.499355 7.859263 5.800296 17 6 0 -2.209255 7.235654 8.040488 18 6 0 -0.890930 7.007123 7.765300 19 6 0 2.997869 4.744365 11.268499 20 6 0 0.109709 6.429040 8.681389 21 6 0 -0.108379 6.398534 10.064210 22 6 0 0.832840 5.843715 10.916368 23 6 0 2.017539 5.316283 10.389658 24 6 0 2.251316 5.349031 9.010577 25 6 0 1.300638 5.902678 8.167357 26 6 0 0.062357 9.652420 2.751272 27 6 0 1.187878 9.325570 1.997017 28 6 0 1.313107 9.799841 0.701460 29 6 0 0.352735 10.600411 0.105758 30 6 0 -0.775802 10.932650 0.846851 31 6 0 -0.899417 10.457762 2.141266 32 1 0 4.042491 11.816307 5.974900 33 1 0 0.795166 12.524377 3.468600 34 1 0 0.904883 7.946720 5.320349 35 1 0 -2.219822 8.956946 4.135778 36 1 0 -2.757766 7.022030 8.945706 37 1 0 -1.011561 6.825665 10.485807 38 1 0 0.658257 5.825570 11.985923 39 1 0 3.170052 4.940554 8.605503 40 1 0 1.475471 5.924355 7.098206 41 1 0 1.961238 8.705596 2.430007 42 1 0 0.485214 10.953988 -0.909461 43 1 0 -1.559169 11.555906 0.432587 44 1 0 -0.946181 11.045189 4.900585 45 1 0 -0.210395 10.061389 6.177540 46 1 0 -0.494474 6.482335 3.614596 47 1 0 -2.270262 6.502750 3.599897 48 1 0 -1.365005 7.426582 2.389904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904074 0.000000 3 F 8.727959 5.419683 0.000000 4 O 4.649237 4.244119 4.789911 0.000000 5 N 5.471770 3.866175 5.515473 2.843432 0.000000 6 N 5.993295 5.175619 6.092878 3.092509 1.352354 7 N 7.660522 5.274990 5.430596 4.464066 2.190559 8 N 2.553187 5.243532 7.421435 2.764565 4.375360 9 N 9.348876 12.642944 13.126523 8.980528 10.104950 10 C 7.268691 5.814406 5.997392 4.048137 2.083766 11 C 6.607257 3.970494 5.091894 3.779804 1.344190 12 C 4.096420 3.020932 5.802466 2.419221 1.447643 13 C 4.035575 2.884024 4.879453 1.404452 2.488581 14 C 2.848903 2.997882 5.891243 2.441303 3.846265 15 C 3.717712 3.809036 5.631751 2.953809 5.045624 16 C 1.733277 4.215122 7.178959 2.944354 4.279864 17 C 1.718019 6.318487 9.539347 4.985440 5.939635 18 C 2.539618 6.326654 8.790704 4.078123 5.342790 19 C 8.191635 11.531818 12.233434 7.951520 9.113797 20 C 3.986087 7.607005 9.482425 4.744888 6.035331 21 C 4.704327 8.679774 10.820214 6.054668 7.004446 22 C 6.078639 9.902026 11.610927 6.935506 7.902910 23 C 6.760642 10.171883 11.196274 6.737312 7.950836 24 C 6.292521 9.279626 9.909625 5.591466 7.111856 25 C 4.975500 7.966984 8.981551 4.463031 6.105534 26 C 5.265178 2.373900 3.622769 2.358794 2.976347 27 C 6.429378 3.622440 2.346912 2.646274 3.596936 28 C 7.599730 4.074827 1.344865 4.030536 4.596268 29 C 7.843493 3.614762 2.351546 4.944187 5.069175 30 C 6.923741 2.342259 3.608190 4.795849 4.647339 31 C 5.599874 1.354631 4.065336 3.685038 3.638201 32 H 8.069181 6.889222 6.623301 4.774470 3.125357 33 H 6.765676 3.344401 4.896715 4.259879 2.133187 34 H 4.127230 4.781760 5.735785 0.974256 3.238430 35 H 2.848819 2.275475 6.230741 3.357448 4.114862 36 H 2.453914 7.229245 10.618205 6.047989 6.864899 37 H 4.432359 8.683837 11.343199 6.555978 7.250885 38 H 6.777356 10.756350 12.650027 7.952338 8.740613 39 H 7.114993 9.724813 9.754331 5.780495 7.443901 40 H 4.914951 7.361383 7.989640 3.627742 5.629866 41 H 6.571685 4.511215 2.587097 2.247709 3.718844 42 H 8.877667 4.500901 2.596492 5.987609 6.031069 43 H 7.363062 2.555090 4.506521 5.765268 5.380815 44 H 4.130912 2.333206 6.146292 3.360541 2.075383 45 H 3.541874 3.867868 6.737321 2.709474 2.045846 46 H 4.208366 4.652257 5.517080 2.615866 5.169965 47 H 3.467286 4.384673 6.609541 3.938386 5.954723 48 H 4.613208 3.474779 4.914450 3.348086 5.237616 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472954 6.431741 0.000000 9 N 9.128716 11.227031 7.624313 0.000000 10 C 1.320052 1.359440 5.759327 9.917069 0.000000 11 C 2.203405 1.321499 5.649789 11.283536 2.088229 12 C 2.438196 3.602023 3.345494 9.962259 3.474992 13 C 3.300607 4.375964 2.955664 9.967443 4.273122 14 C 4.630466 5.868199 2.474339 10.036653 5.726758 15 C 5.748300 6.878659 3.182329 10.375293 6.761135 16 C 4.756850 6.436700 1.302944 8.885054 6.015728 17 C 6.083477 8.071487 2.305141 7.760274 7.401563 18 C 5.280587 7.384506 1.379647 6.862064 6.587622 19 C 8.206458 10.360693 6.482068 1.159855 9.079916 20 C 5.645219 7.872697 2.463316 5.387470 6.875996 21 C 6.530205 8.781284 3.726328 4.831207 7.723061 22 C 7.237592 9.493029 4.871030 3.508697 8.324694 23 C 7.161650 9.377042 5.079542 2.595298 8.154342 24 C 6.362106 8.529118 4.247541 3.509283 7.352522 25 C 5.552847 7.737977 2.868477 4.832041 6.672957 26 C 3.993377 4.276019 4.420668 11.308408 4.590002 27 C 4.333475 4.331915 5.187556 11.482205 4.665396 28 C 5.395313 4.861641 6.538618 12.796723 5.476401 29 C 6.089151 5.319246 7.208929 13.881708 6.153931 30 C 5.852972 5.269919 6.681985 13.747481 6.096725 31 C 4.873562 4.766932 5.351295 12.526104 5.363475 32 H 2.099289 2.151360 6.393266 9.637160 1.080834 33 H 3.231563 2.148729 6.123922 12.219894 3.147817 34 H 3.266145 5.015225 1.926480 8.129339 4.388795 35 H 5.106421 6.101193 3.316522 10.930761 6.141725 36 H 6.955199 8.969316 3.347913 7.718618 8.262424 37 H 6.895611 9.100971 4.065793 5.634871 8.113683 38 H 8.056053 10.295290 5.827859 3.491288 9.113185 39 H 6.623215 8.677280 4.887662 3.492290 7.491530 40 H 5.165047 7.235401 2.525458 5.645565 6.255674 41 H 4.126201 4.411369 4.937806 10.681240 4.472485 42 H 7.025203 6.026030 8.283640 14.884210 6.961639 43 H 6.652018 5.947313 7.440761 14.657189 6.870202 44 H 3.262613 3.968894 4.036981 10.875174 4.124930 45 H 2.522280 4.196035 2.737363 9.113500 3.755937 46 H 5.645021 6.909831 3.002246 9.651645 6.642894 47 H 6.656201 7.875425 3.486576 10.576385 7.732209 48 H 6.074740 6.861071 4.184851 11.331587 6.938865 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345954 1.553555 0.000000 14 C 4.760583 2.549290 1.563840 0.000000 15 C 5.839111 3.921333 2.560260 1.535516 0.000000 16 C 5.442976 2.968026 2.521217 1.506478 2.487523 17 C 7.220674 4.774849 4.810234 3.917146 4.684012 18 C 6.668065 4.355196 4.256246 3.668898 4.359720 19 C 10.329554 8.891772 8.888956 8.909405 9.277223 20 C 7.372014 5.318646 5.261215 4.931407 5.495169 21 C 8.340582 6.338517 6.491886 6.137544 6.787162 22 C 9.211349 7.410092 7.553935 7.334018 7.902608 23 C 9.214786 7.603502 7.587675 7.528120 7.942638 24 C 8.347721 6.779789 6.569709 6.589209 6.879339 25 C 7.383613 5.594607 5.322159 5.229834 5.568239 26 C 3.218310 2.512406 1.526217 2.538097 3.003534 27 C 3.605548 3.567733 2.533145 3.629265 3.682351 28 C 4.237259 4.702507 3.806443 4.778974 4.685027 29 C 4.539692 5.064351 4.351014 5.133806 5.126204 30 C 4.232716 4.383402 3.849071 4.427625 4.658900 31 C 3.575767 3.107889 2.562997 3.125090 3.625093 32 H 3.131873 4.461633 5.200920 6.636300 7.615651 33 H 1.080477 2.854960 3.538750 4.813044 5.838133 34 H 4.374196 2.655156 1.924545 2.488236 3.076054 35 H 4.872968 2.750110 2.166485 1.092115 2.154508 36 H 8.144643 5.732850 5.869254 4.953819 5.683928 37 H 8.578747 6.487808 6.781100 6.303471 7.067110 38 H 10.039003 8.262389 8.510308 8.263406 8.883017 39 H 8.601293 7.243052 6.914437 7.064469 7.216425 40 H 6.851200 5.129154 4.619263 4.608388 4.789570 41 H 3.912389 3.807799 2.725391 3.871175 3.833187 42 H 5.363186 6.108928 5.433868 6.185463 6.094075 43 H 4.887637 5.066479 4.698355 5.102195 5.371932 44 H 2.733846 1.090371 2.190336 2.808001 4.226909 45 H 3.309070 1.090316 2.180518 2.761841 4.198603 46 H 6.023182 4.220464 2.781737 2.169497 1.092031 47 H 6.795345 4.715417 3.510909 2.171545 1.092350 48 H 5.800462 4.242392 2.824844 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734911 6.613676 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716938 3.034782 2.503548 3.719592 1.400245 22 C 5.972918 4.411634 3.775464 2.453552 2.420878 23 C 6.316450 5.202727 4.266777 1.435443 2.792172 24 C 5.538475 4.939343 3.764797 2.453808 2.421005 25 C 4.155859 3.756630 2.486849 3.720129 1.399857 26 C 3.866640 6.243138 5.748637 10.259112 6.749719 27 C 4.882235 7.240980 6.555130 10.498756 7.364317 28 C 6.137909 8.534836 7.909165 11.834634 8.745841 29 C 6.585734 8.991402 8.551433 12.880093 9.539437 30 C 5.874169 8.214072 7.955373 12.694338 9.080013 31 C 4.527762 6.848246 6.598237 11.451555 7.747397 32 H 6.811809 8.020808 7.118456 8.895267 7.198229 33 H 5.697800 7.609158 7.193374 11.234718 8.049606 34 H 2.453235 4.195548 3.175779 7.072210 3.772565 35 H 2.120047 4.267284 4.329109 9.790089 5.699088 36 H 3.489722 1.079778 2.208769 6.611388 2.940053 37 H 4.822891 2.753570 2.729219 4.584751 2.161129 38 H 6.859532 5.077147 4.648624 2.675348 3.403678 39 H 6.179920 5.875685 4.633382 2.675759 3.403976 40 H 3.778628 4.023009 2.686494 4.593628 2.150926 41 H 4.904165 7.143614 6.283710 9.740887 6.905841 42 H 7.650927 10.059213 9.629278 13.898761 10.611342 43 H 6.517749 8.773104 8.654863 13.586047 9.854576 44 H 3.356428 5.095773 4.951325 9.788066 6.059556 45 H 2.579359 3.930750 3.508938 8.030041 4.423312 46 H 2.771823 4.805880 4.202490 8.590647 5.102967 47 H 2.697440 4.501080 4.416733 9.468505 5.611708 48 H 3.440354 5.716494 5.412538 10.249800 6.538552 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.005996 9.042602 8.998320 7.905036 6.702826 27 C 8.679137 9.581449 9.338048 8.132268 7.057053 28 C 10.062336 10.964758 10.698584 9.472664 8.421856 29 C 10.818464 11.820572 11.681275 10.510823 9.378518 30 C 10.293851 11.396497 11.419786 10.343436 9.121515 31 C 8.937344 10.064420 10.147877 9.122153 7.867834 32 H 7.956408 8.389982 8.114236 7.365412 6.877182 33 H 9.046790 10.005093 10.067366 9.182563 8.135153 34 H 5.091935 5.978565 5.818514 4.709422 3.527065 35 H 6.793376 8.061472 8.385742 7.534705 6.162452 36 H 2.942626 4.261969 5.272391 5.281480 4.281287 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395675 3.872704 3.390759 2.142451 1.083569 41 H 8.239350 9.026735 8.651396 7.392873 6.419496 42 H 11.896469 12.887434 12.720135 11.530040 10.419659 43 H 11.021408 12.176227 12.282875 11.252867 9.998208 44 H 6.996880 8.149226 8.469588 7.717657 6.493490 45 H 5.341639 6.429121 6.724705 6.024320 4.851543 46 H 6.461703 7.448857 7.319245 6.159574 4.928089 47 H 6.817034 7.974604 8.117500 7.145012 5.828646 48 H 7.844167 8.946316 8.938178 7.824788 6.542698 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720508 2.394061 1.384308 32 H 5.560184 5.493281 6.270952 7.038432 7.091804 33 H 3.049542 3.542900 3.917707 3.899499 3.446027 34 H 3.196782 3.609134 4.993480 5.876980 5.634950 35 H 2.758420 4.040124 4.998660 5.055699 4.099469 36 H 7.296784 8.316170 9.604990 10.031187 9.209375 37 H 8.304629 9.118476 10.487290 11.129035 10.480094 38 H 10.013923 10.597582 11.981768 12.807450 12.337655 39 H 8.132126 8.174929 9.462283 10.593249 10.567481 40 H 5.898406 6.137842 7.480916 8.486481 8.320498 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752544 3.992744 4.928279 4.987522 4.058874 45 H 3.461352 4.469157 5.690072 6.121617 5.430932 46 H 3.332391 3.678432 4.770698 5.476154 5.248320 47 H 4.010199 4.743024 5.666770 5.989987 5.425559 48 H 2.668764 3.205890 3.956702 4.270965 3.875653 31 32 33 34 35 31 C 0.000000 32 H 6.400379 0.000000 33 H 2.984011 4.162694 0.000000 34 H 4.434794 5.024612 4.939226 0.000000 35 H 2.823827 7.125649 4.718246 3.491067 0.000000 36 H 7.845899 8.834833 8.538023 5.235768 5.212359 37 H 9.101432 8.414168 9.218501 5.622409 6.806256 38 H 10.990943 9.136431 10.836861 6.999285 8.928249 39 H 9.422660 7.413312 9.462675 4.996025 8.072211 40 H 7.124824 6.524301 7.562879 2.752509 5.623857 41 H 3.367017 5.155037 4.125710 3.169519 4.522620 42 H 3.386795 7.796938 4.661503 6.930391 6.062989 43 H 2.135598 7.884392 3.962096 6.556523 4.572164 44 H 2.821542 5.160972 2.696455 3.633614 2.562781 45 H 4.113803 4.605197 3.796817 2.539773 3.070241 46 H 4.258956 7.389610 6.179867 2.648059 3.061398 47 H 4.432712 8.586348 6.758260 3.889287 2.512527 48 H 3.076792 7.833447 5.640695 3.743052 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336600 0.000000 38 H 4.726907 2.457403 0.000000 39 H 6.291845 4.957326 4.303442 0.000000 40 H 4.747467 4.298084 4.956549 2.472128 0.000000 41 H 8.219350 8.790198 10.065180 7.333043 5.455580 42 H 11.095114 12.212106 13.878817 11.571702 9.507920 43 H 9.719356 11.123951 13.085615 11.529309 9.238717 44 H 5.985871 7.000240 8.945427 8.242352 6.075926 45 H 4.836274 5.447287 7.241135 6.598892 4.561230 46 H 5.816743 6.899188 8.475803 6.380830 4.040737 47 H 5.393050 7.007450 8.908436 7.556029 5.157831 48 H 6.714312 8.125864 9.936821 8.085836 5.700271 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475549 5.984467 4.538678 0.000000 45 H 4.538520 7.176782 6.087468 1.771965 0.000000 46 H 3.518048 6.436037 6.082753 4.762084 4.411237 47 H 4.911900 6.909449 6.005988 4.907008 4.852959 48 H 3.563899 5.172206 4.573851 4.424166 4.756208 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319167 0.0729738 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4788542695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4363981255 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000015 -0.000003 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2407 74. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3664 3663. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000172 0.000001985 0.000001262 2 9 0.000000402 0.000001832 0.000001242 3 9 -0.000001545 -0.000000496 -0.000000673 4 8 -0.000000458 -0.000000296 -0.000000291 5 7 0.000001544 -0.000000450 0.000000047 6 7 0.000001644 -0.000001165 -0.000000319 7 7 0.000002145 -0.000001371 -0.000000340 8 7 -0.000000334 0.000000322 0.000000082 9 7 -0.000000052 -0.000003137 -0.000001982 10 6 0.000002054 -0.000001722 -0.000000668 11 6 0.000001807 -0.000000553 0.000000044 12 6 0.000001017 0.000000322 0.000000437 13 6 -0.000000107 0.000000406 0.000000257 14 6 -0.000000569 0.000001213 0.000000665 15 6 -0.000001704 0.000001372 0.000000457 16 6 -0.000000333 0.000001095 0.000000622 17 6 0.000000201 0.000001268 0.000000857 18 6 -0.000000049 0.000000462 0.000000274 19 6 -0.000000214 -0.000002428 -0.000001672 20 6 -0.000000046 -0.000000299 -0.000000219 21 6 0.000000476 -0.000000378 -0.000000121 22 6 0.000000529 -0.000001149 -0.000000595 23 6 -0.000000047 -0.000001799 -0.000001059 24 6 -0.000000607 -0.000001709 -0.000001152 25 6 -0.000000544 -0.000000992 -0.000000749 26 6 -0.000000390 0.000000526 0.000000258 27 6 -0.000000868 -0.000000047 -0.000000215 28 6 -0.000001081 0.000000041 -0.000000217 29 6 -0.000000817 0.000000757 0.000000279 30 6 -0.000000301 0.000001353 0.000000783 31 6 -0.000000093 0.000001264 0.000000775 32 1 0.000002282 -0.000002404 -0.000000985 33 1 0.000001734 -0.000000012 0.000000383 34 1 -0.000000422 -0.000000354 -0.000000302 35 1 -0.000000231 0.000001780 0.000001083 36 1 0.000000432 0.000001476 0.000001009 37 1 0.000000895 0.000000124 0.000000294 38 1 0.000000863 -0.000001150 -0.000000530 39 1 -0.000001016 -0.000002224 -0.000001642 40 1 -0.000000972 -0.000000926 -0.000000828 41 1 -0.000001080 -0.000000600 -0.000000612 42 1 -0.000000987 0.000000820 0.000000289 43 1 -0.000000073 0.000001920 0.000001179 44 1 0.000001384 0.000000888 0.000000876 45 1 0.000001272 0.000000251 0.000000427 46 1 -0.000002018 0.000000779 0.000000047 47 1 -0.000002005 0.000001909 0.000000731 48 1 -0.000001893 0.000001499 0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003137 RMS 0.000001077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000157 RMS 0.000000034 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 201 202 203 205 206 207 208 DE= -4.64D-11 DEPred=-3.20D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00148 0.00218 0.00309 0.00437 Eigenvalues --- 0.00634 0.00776 0.00918 0.01005 0.01276 Eigenvalues --- 0.01393 0.01642 0.01773 0.01830 0.01854 Eigenvalues --- 0.01882 0.01948 0.01996 0.02059 0.02089 Eigenvalues --- 0.02145 0.02174 0.02179 0.02227 0.02276 Eigenvalues --- 0.02343 0.02489 0.02585 0.02876 0.02967 Eigenvalues --- 0.03029 0.03345 0.03764 0.03895 0.04301 Eigenvalues --- 0.04607 0.04775 0.05055 0.05236 0.05412 Eigenvalues --- 0.05653 0.05735 0.05969 0.06334 0.06663 Eigenvalues --- 0.07316 0.08138 0.08561 0.09233 0.10361 Eigenvalues --- 0.10799 0.12494 0.12921 0.13331 0.13881 Eigenvalues --- 0.14347 0.14600 0.14751 0.14890 0.15242 Eigenvalues --- 0.15545 0.15841 0.15881 0.16008 0.16642 Eigenvalues --- 0.16984 0.17195 0.18117 0.18621 0.19392 Eigenvalues --- 0.20274 0.20658 0.21120 0.21467 0.22042 Eigenvalues --- 0.22319 0.22720 0.23033 0.23142 0.23398 Eigenvalues --- 0.23753 0.24258 0.24775 0.26260 0.26736 Eigenvalues --- 0.27946 0.28320 0.28596 0.29637 0.30007 Eigenvalues --- 0.30423 0.31410 0.32525 0.33608 0.33937 Eigenvalues --- 0.34113 0.34375 0.34459 0.34728 0.34934 Eigenvalues --- 0.35109 0.35352 0.35444 0.35528 0.35628 Eigenvalues --- 0.35801 0.35984 0.36124 0.36327 0.36436 Eigenvalues --- 0.37285 0.37510 0.38498 0.39029 0.39929 Eigenvalues --- 0.40494 0.40949 0.42031 0.43366 0.43641 Eigenvalues --- 0.44271 0.44394 0.45357 0.46078 0.46940 Eigenvalues --- 0.47528 0.48003 0.48961 0.49121 0.50739 Eigenvalues --- 0.51204 0.52440 0.55156 0.55773 0.58639 Eigenvalues --- 0.61131 0.63256 1.23869 Eigenvalue 1 is 3.81D-08 Eigenvector: D65 D63 D67 D66 D64 1 0.39979 0.37675 0.37440 0.27748 0.25445 D68 D6 D106 D76 D2 1 0.25210 -0.12590 -0.12507 0.12394 -0.12137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 208 207 206 205 204 RFO step: Lambda=-8.67627850D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.09116 0.02484 -0.02736 -0.03883 0.95019 Iteration 1 RMS(Cart)= 0.00001635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.626299D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992892 7.927656 6.677171 2 9 0 -2.007186 10.812274 2.835657 3 9 0 2.411871 9.469688 -0.000249 4 8 0 1.072982 8.393460 4.471031 5 7 0 1.117279 11.169570 5.084519 6 7 0 2.151576 10.906420 5.915087 7 7 0 2.699961 12.550471 4.462606 8 7 0 -0.511362 7.358181 6.486195 9 7 0 3.789779 4.281978 11.978675 10 6 0 3.071495 11.759044 5.503606 11 6 0 1.464400 12.145033 4.227300 12 6 0 -0.104912 10.396115 5.145250 13 6 0 -0.064509 9.169017 4.193342 14 6 0 -1.365190 8.319386 4.372094 15 6 0 -1.373693 7.104174 3.433480 16 6 0 -1.499351 7.859263 5.800297 17 6 0 -2.209247 7.235676 8.040496 18 6 0 -0.890926 7.007130 7.765305 19 6 0 2.997866 4.744338 11.268492 20 6 0 0.109710 6.429040 8.681392 21 6 0 -0.108368 6.398547 10.064215 22 6 0 0.832850 5.843720 10.916369 23 6 0 2.017538 5.316266 10.389654 24 6 0 2.251305 5.349002 9.010571 25 6 0 1.300629 5.902658 8.167355 26 6 0 0.062361 9.652422 2.751273 27 6 0 1.187887 9.325577 1.997022 28 6 0 1.313117 9.799843 0.701464 29 6 0 0.352741 10.600404 0.105756 30 6 0 -0.775800 10.932638 0.846844 31 6 0 -0.899416 10.457755 2.141260 32 1 0 4.042474 11.816331 5.974904 33 1 0 0.795154 12.524377 3.468592 34 1 0 0.904885 7.946725 5.320351 35 1 0 -2.219821 8.956942 4.135777 36 1 0 -2.757756 7.022064 8.945720 37 1 0 -1.011540 6.825692 10.485815 38 1 0 0.658275 5.825584 11.985926 39 1 0 3.170031 4.940507 8.605492 40 1 0 1.475452 5.924326 7.098202 41 1 0 1.961250 8.705610 2.430017 42 1 0 0.485219 10.953976 -0.909466 43 1 0 -1.559172 11.555885 0.432575 44 1 0 -0.946192 11.045187 4.900583 45 1 0 -0.210403 10.061393 6.177540 46 1 0 -0.494461 6.482338 3.614594 47 1 0 -2.270249 6.502743 3.599901 48 1 0 -1.365002 7.426580 2.389905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904066 0.000000 3 F 8.727959 5.419683 0.000000 4 O 4.649232 4.244119 4.789910 0.000000 5 N 5.471751 3.866176 5.515472 2.843433 0.000000 6 N 5.993276 5.175620 6.092877 3.092511 1.352354 7 N 7.660503 5.274990 5.430589 4.464064 2.190559 8 N 2.553187 5.243537 7.421436 2.764568 4.375369 9 N 9.348879 12.642956 13.126522 8.980533 10.104977 10 C 7.268671 5.814407 5.997389 4.048137 2.083765 11 C 6.607238 3.970495 5.091890 3.779802 1.344190 12 C 4.096401 3.020936 5.802467 2.419221 1.447643 13 C 4.035568 2.884024 4.879454 1.404453 2.488580 14 C 2.848903 2.997880 5.891245 2.441303 3.846264 15 C 3.717722 3.809030 5.631753 2.953809 5.045623 16 C 1.733278 4.215123 7.178960 2.944353 4.279862 17 C 1.718020 6.318483 9.539346 4.985436 5.939621 18 C 2.539619 6.326656 8.790704 4.078122 5.342790 19 C 8.191638 11.531830 12.233432 7.951525 9.113821 20 C 3.986088 7.607011 9.482425 4.744890 6.035339 21 C 4.704330 8.679778 10.820210 6.054665 7.004444 22 C 6.078643 9.902032 11.610922 6.935504 7.902914 23 C 6.760643 10.171891 11.196272 6.737314 7.950855 24 C 6.292520 9.279635 9.909627 5.591474 7.111885 25 C 4.975498 7.966992 8.981554 4.463040 6.105559 26 C 5.265175 2.373900 3.622770 2.358794 2.976345 27 C 6.429377 3.622439 2.346912 2.646274 3.596933 28 C 7.599729 4.074826 1.344866 4.030536 4.596267 29 C 7.843491 3.614762 2.351547 4.944187 5.069177 30 C 6.923737 2.342259 3.608190 4.795848 4.647341 31 C 5.599869 1.354631 4.065336 3.685037 3.638201 32 H 8.069161 6.889222 6.623296 4.774469 3.125356 33 H 6.765658 3.344400 4.896709 4.259877 2.133187 34 H 4.127226 4.781761 5.735783 0.974255 3.238435 35 H 2.848816 2.275474 6.230745 3.357449 4.114859 36 H 2.453915 7.229240 10.618204 6.047984 6.864879 37 H 4.432364 8.683839 11.343192 6.555971 7.250872 38 H 6.777360 10.756356 12.650020 7.952334 8.740612 39 H 7.114992 9.724825 9.754336 5.780508 7.443942 40 H 4.914947 7.361392 7.989648 3.627759 5.629901 41 H 6.571686 4.511214 2.587096 2.247709 3.718839 42 H 8.877665 4.500901 2.596492 5.987609 6.031072 43 H 7.363056 2.555089 4.506521 5.765267 5.380819 44 H 4.130890 2.333211 6.146295 3.360541 2.075383 45 H 3.541852 3.867872 6.737323 2.709474 2.045847 46 H 4.208382 4.652249 5.517075 2.615865 5.169964 47 H 3.467301 4.384669 6.609546 3.938385 5.954721 48 H 4.613215 3.474769 4.914458 3.348091 5.237617 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472963 6.431748 0.000000 9 N 9.128748 11.227064 7.624314 0.000000 10 C 1.320051 1.359440 5.759335 9.917104 0.000000 11 C 2.203405 1.321499 5.649796 11.283564 2.088229 12 C 2.438195 3.602023 3.345501 9.962278 3.474990 13 C 3.300607 4.375961 2.955669 9.967452 4.273120 14 C 4.630466 5.868196 2.474341 10.036656 5.726757 15 C 5.748301 6.878656 3.182327 10.375287 6.761134 16 C 4.756848 6.436697 1.302943 8.885056 6.015725 17 C 6.083461 8.071472 2.305141 7.760277 7.401547 18 C 5.280585 7.384505 1.379647 6.862066 6.587620 19 C 8.206486 10.360722 6.482069 1.159855 9.079947 20 C 5.645227 7.872704 2.463316 5.387472 6.876004 21 C 6.530201 8.781281 3.726328 4.831208 7.723057 22 C 7.237596 9.493033 4.871031 3.508698 8.324697 23 C 7.161671 9.377064 5.079542 2.595299 8.154365 24 C 6.362142 8.529152 4.247540 3.509286 7.352560 25 C 5.552878 7.738004 2.868476 4.832043 6.672988 26 C 3.993376 4.276013 4.420673 11.308416 4.589999 27 C 4.333473 4.331906 5.187559 11.482209 4.665391 28 C 5.395312 4.861634 6.538620 12.796725 5.476398 29 C 6.089153 5.319244 7.208932 13.881713 6.153931 30 C 5.852974 5.269918 6.681988 13.747489 6.096726 31 C 4.873563 4.766930 5.351300 12.526113 5.363474 32 H 2.099289 2.151359 6.393273 9.637199 1.080834 33 H 3.231564 2.148729 6.123928 12.219920 3.147817 34 H 3.266151 5.015227 1.926482 8.129345 4.388799 35 H 5.106419 6.101190 3.316525 10.930765 6.141723 36 H 6.955177 8.969296 3.347912 7.718620 8.262402 37 H 6.895593 9.100955 4.065794 5.634872 8.113664 38 H 8.056050 10.295288 5.827860 3.491288 9.113180 39 H 6.623266 8.677329 4.887660 3.492292 7.491585 40 H 5.165091 7.235440 2.525455 5.645567 6.255719 41 H 4.126197 4.411358 4.937809 10.681241 4.472478 42 H 7.025206 6.026030 8.283642 14.884214 6.961641 43 H 6.652022 5.947316 7.440763 14.657197 6.870205 44 H 3.262613 3.968896 4.036987 10.875193 4.124929 45 H 2.522280 4.196037 2.737371 9.113521 3.755936 46 H 5.645022 6.909826 3.002246 9.651639 6.642893 47 H 6.656199 7.875422 3.486567 10.576369 7.732207 48 H 6.074744 6.861070 4.184850 11.331584 6.938868 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345951 1.553554 0.000000 14 C 4.760579 2.549289 1.563840 0.000000 15 C 5.839108 3.921331 2.560259 1.535516 0.000000 16 C 5.442974 2.968023 2.521216 1.506479 2.487524 17 C 7.220660 4.774835 4.810229 3.917147 4.684020 18 C 6.668064 4.355195 4.256247 3.668900 4.359723 19 C 10.329578 8.891789 8.888964 8.909408 9.277217 20 C 7.372021 5.318651 5.261219 4.931409 5.495168 21 C 8.340580 6.338515 6.491885 6.137546 6.787164 22 C 9.211354 7.410095 7.553936 7.334020 7.902607 23 C 9.214804 7.603514 7.587681 7.528122 7.942633 24 C 8.347750 6.779809 6.569719 6.589210 6.879329 25 C 7.383637 5.594624 5.322169 5.229835 5.568232 26 C 3.218304 2.512407 1.526217 2.538099 3.003535 27 C 3.605541 3.567733 2.533146 3.629268 3.682354 28 C 4.237254 4.702508 3.806443 4.778975 4.685028 29 C 4.539691 5.064355 4.351015 5.133806 5.126202 30 C 4.232716 4.383406 3.849071 4.427624 4.658895 31 C 3.575765 3.107892 2.562997 3.125089 3.625090 32 H 3.131873 4.461631 5.200918 6.636298 7.615650 33 H 1.080478 2.854961 3.538746 4.813040 5.838127 34 H 4.374198 2.655158 1.924545 2.488235 3.076051 35 H 4.872965 2.750108 2.166485 1.092116 2.154508 36 H 8.144624 5.732832 5.869248 4.953820 5.683938 37 H 8.578734 6.487798 6.781096 6.303474 7.067117 38 H 10.039002 8.262388 8.510308 8.263408 8.883019 39 H 8.601333 7.243079 6.914450 7.064469 7.216411 40 H 6.851233 5.129178 4.619276 4.608387 4.789557 41 H 3.912380 3.807798 2.725392 3.871180 3.833194 42 H 5.363187 6.108932 5.433868 6.185463 6.094072 43 H 4.887640 5.066483 4.698354 5.102192 5.371924 44 H 2.733848 1.090371 2.190335 2.807997 4.226906 45 H 3.309072 1.090316 2.180519 2.761840 4.198601 46 H 6.023177 4.220463 2.781735 2.169498 1.092031 47 H 6.795341 4.715414 3.510908 2.171544 1.092350 48 H 5.800460 4.242392 2.824846 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734913 6.613679 5.702215 0.000000 20 C 3.596571 2.537513 1.474679 4.227617 0.000000 21 C 4.716939 3.034784 2.503549 3.719594 1.400245 22 C 5.972919 4.411637 3.775465 2.453553 2.420878 23 C 6.316450 5.202729 4.266778 1.435444 2.792173 24 C 5.538473 4.939343 3.764796 2.453810 2.421005 25 C 4.155857 3.756629 2.486848 3.720131 1.399857 26 C 3.866641 6.243136 5.748638 10.259118 6.749722 27 C 4.882236 7.240980 6.555131 10.498758 7.364319 28 C 6.137909 8.534835 7.909165 11.834636 8.745842 29 C 6.585735 8.991401 8.551433 12.880097 9.539439 30 C 5.874169 8.214069 7.955374 12.694344 9.080015 31 C 4.527763 6.848243 6.598239 11.451563 7.747400 32 H 6.811806 8.020791 7.118454 8.895301 7.198237 33 H 5.697797 7.609146 7.193374 11.234741 8.049612 34 H 2.453233 4.195546 3.175779 7.072215 3.772568 35 H 2.120048 4.267283 4.329111 9.790093 5.699090 36 H 3.489723 1.079778 2.208768 6.611391 2.940052 37 H 4.822894 2.753574 2.729221 4.584753 2.161129 38 H 6.859534 5.077151 4.648626 2.675349 3.403679 39 H 6.179918 5.875684 4.633381 2.675760 3.403976 40 H 3.778623 4.023005 2.686492 4.593630 2.150925 41 H 4.904167 7.143615 6.283712 9.740888 6.905843 42 H 7.650927 10.059211 9.629279 13.898765 10.611344 43 H 6.517748 8.773100 8.654863 13.586055 9.854578 44 H 3.356424 5.095757 4.951322 9.788083 6.059560 45 H 2.579356 3.930733 3.508936 8.030060 4.423318 46 H 2.771827 4.805895 4.202498 8.590643 5.102971 47 H 2.697438 4.501088 4.416732 9.468491 5.611701 48 H 3.440354 5.716500 5.412541 10.249797 6.538553 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407637 1.399686 0.000000 24 C 2.789223 2.426690 1.399139 0.000000 25 C 2.414384 2.789152 2.407578 1.386122 0.000000 26 C 8.005996 9.042603 8.998324 7.905043 6.702834 27 C 8.679134 9.581447 9.338049 8.132273 7.057059 28 C 10.062333 10.964755 10.698584 9.472668 8.421861 29 C 10.818463 11.820572 11.681277 10.510828 9.378523 30 C 10.293851 11.396499 11.419790 10.343442 9.121521 31 C 8.937345 10.064423 10.147883 9.122161 7.867841 32 H 7.956402 8.389985 8.114261 7.365453 6.877215 33 H 9.046789 10.005098 10.067383 9.182588 8.135173 34 H 5.091933 5.978565 5.818517 4.709430 3.527074 35 H 6.793379 8.061475 8.385745 7.534707 6.162454 36 H 2.942628 4.261972 5.272392 5.281480 4.281285 37 H 1.084399 2.133407 3.385695 3.873386 3.401966 38 H 2.146859 1.083863 2.157564 3.408462 3.872990 39 H 3.873196 3.408572 2.157005 1.083981 2.147642 40 H 3.395674 3.872704 3.390760 2.142451 1.083568 41 H 8.239347 9.026731 8.651396 7.392877 6.419502 42 H 11.896468 12.887433 12.720137 11.530044 10.419663 43 H 11.021409 12.176229 12.282880 11.252873 9.998213 44 H 6.996879 8.149230 8.469601 7.717675 6.493505 45 H 5.341638 6.429125 6.724720 6.024342 4.851562 46 H 6.461710 7.448860 7.319242 6.159565 4.928083 47 H 6.817033 7.974600 8.117487 7.144992 5.828628 48 H 7.844170 8.946317 8.938176 7.824782 6.542694 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443014 2.785970 2.380743 1.390394 0.000000 31 C 1.394880 2.378963 2.720508 2.394060 1.384308 32 H 5.560180 5.493274 6.270948 7.038431 7.091804 33 H 3.049535 3.542891 3.917699 3.899496 3.446025 34 H 3.196782 3.609133 4.993478 5.876979 5.634949 35 H 2.758423 4.040128 4.998664 5.055701 4.099470 36 H 7.296781 8.316169 9.604989 10.031185 9.209372 37 H 8.304626 9.118471 10.487285 11.129032 10.480093 38 H 10.013922 10.597577 11.981763 12.807448 12.337656 39 H 8.132137 8.174938 9.462291 10.593257 10.567491 40 H 5.898417 6.137853 7.480925 8.486489 8.320506 41 H 2.146028 1.081634 2.146000 3.402901 3.867497 42 H 3.908178 3.404864 2.147681 1.083161 2.162232 43 H 3.410118 3.868864 3.377281 2.162213 1.083387 44 H 2.752546 3.992745 4.928282 4.987527 4.058879 45 H 3.461353 4.469158 5.690073 6.121620 5.430936 46 H 3.332387 3.678429 4.770692 5.476145 5.248311 47 H 4.010201 4.743029 5.666774 5.989988 5.425558 48 H 2.668768 3.205900 3.956708 4.270965 3.875648 31 32 33 34 35 31 C 0.000000 32 H 6.400377 0.000000 33 H 2.984007 4.162694 0.000000 34 H 4.434794 5.024615 4.939226 0.000000 35 H 2.823828 7.125646 4.718241 3.491067 0.000000 36 H 7.845895 8.834810 8.538006 5.235765 5.212358 37 H 9.101431 8.414146 9.218491 5.622403 6.806259 38 H 10.990945 9.136425 10.836861 6.999282 8.928252 39 H 9.422671 7.413374 9.462710 4.996037 8.072213 40 H 7.124833 6.524349 7.562907 2.752526 5.623857 41 H 3.367017 5.155027 4.125700 3.169518 4.522625 42 H 3.386795 7.796939 4.661502 6.930390 6.062991 43 H 2.135597 7.884395 3.962098 6.556522 4.572163 44 H 2.821546 5.160971 2.696458 3.633616 2.562777 45 H 4.113805 4.605196 3.796819 2.539776 3.070240 46 H 4.258949 7.389609 6.179859 2.648057 3.061399 47 H 4.432712 8.586346 6.758255 3.889282 2.512528 48 H 3.076787 7.833450 5.640689 3.743054 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.726911 2.457404 0.000000 39 H 6.291843 4.957326 4.303442 0.000000 40 H 4.747462 4.298083 4.956549 2.472129 0.000000 41 H 8.219350 8.790191 10.065173 7.333052 5.455593 42 H 11.095111 12.212102 13.878815 11.571709 9.507928 43 H 9.719351 11.123950 13.085617 11.529318 9.238723 44 H 5.985851 7.000231 8.945428 8.242377 6.075945 45 H 4.836253 5.447276 7.241135 6.598922 4.561255 46 H 5.816761 6.899199 8.475809 6.380816 4.040725 47 H 5.393063 7.007457 8.908435 7.556003 5.157805 48 H 6.714320 8.125870 9.936824 8.085828 5.700264 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950476 2.518512 0.000000 44 H 4.475549 5.984473 4.538684 0.000000 45 H 4.538519 7.176785 6.087472 1.771964 0.000000 46 H 3.518050 6.436027 6.082741 4.762082 4.411238 47 H 4.911907 6.909448 6.005983 4.907005 4.852956 48 H 3.563913 5.172204 4.573840 4.424163 4.756208 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319169 0.0729736 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4786231263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4361669746 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000004 0.000007 -0.000008 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3666 3568. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000566 0.000001741 0.000001316 2 9 0.000000294 0.000001948 0.000001363 3 9 -0.000001951 -0.000000300 -0.000000438 4 8 -0.000000530 0.000000038 -0.000000866 5 7 0.000001352 -0.000000742 0.000000277 6 7 0.000001351 -0.000001035 -0.000000374 7 7 0.000001701 -0.000001316 -0.000000101 8 7 0.000000137 0.000000623 -0.000000494 9 7 0.000000080 -0.000003201 -0.000001862 10 6 0.000002746 -0.000001764 -0.000001012 11 6 0.000001993 -0.000000529 0.000000044 12 6 0.000000738 0.000000675 0.000000091 13 6 0.000000135 0.000000318 0.000000603 14 6 -0.000000299 0.000000873 0.000000878 15 6 -0.000001895 0.000001230 0.000000334 16 6 -0.000000933 0.000001564 0.000000883 17 6 0.000000097 0.000001180 0.000000955 18 6 -0.000000401 0.000000508 0.000000191 19 6 -0.000000882 -0.000001984 -0.000002269 20 6 0.000000007 -0.000000338 -0.000000413 21 6 0.000000826 -0.000000482 0.000000260 22 6 0.000000901 -0.000001324 -0.000000920 23 6 -0.000000103 -0.000001853 -0.000000811 24 6 -0.000000752 -0.000001680 -0.000000616 25 6 -0.000000398 -0.000001195 -0.000000735 26 6 -0.000000013 0.000000086 0.000000406 27 6 -0.000000965 -0.000000070 0.000000106 28 6 -0.000000865 -0.000000054 -0.000000732 29 6 -0.000000493 0.000000619 0.000000263 30 6 -0.000000357 0.000001446 0.000000584 31 6 -0.000000409 0.000001275 0.000000839 32 1 0.000002431 -0.000002335 -0.000000871 33 1 0.000001795 -0.000000046 0.000000493 34 1 -0.000000552 -0.000000601 0.000000242 35 1 -0.000000025 0.000001580 0.000001204 36 1 0.000000320 0.000001416 0.000000935 37 1 0.000000656 0.000000205 0.000000371 38 1 0.000000811 -0.000001139 -0.000000684 39 1 -0.000000949 -0.000002137 -0.000001744 40 1 -0.000000869 -0.000000918 -0.000000968 41 1 -0.000001188 -0.000000625 -0.000000603 42 1 -0.000000999 0.000000843 0.000000288 43 1 -0.000000107 0.000002071 0.000001103 44 1 0.000001465 0.000000875 0.000000869 45 1 0.000001468 0.000000272 0.000000326 46 1 -0.000002080 0.000000922 0.000000150 47 1 -0.000001986 0.000001844 0.000000694 48 1 -0.000001867 0.000001513 0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003201 RMS 0.000001106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000944 RMS 0.000000181 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 DE= 0.00D+00 DEPred=-2.63D-12 R= 0.00D+00 Trust test= 0.00D+00 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00229 0.00345 0.00442 0.00521 Eigenvalues --- 0.00575 0.00856 0.00940 0.01080 0.01424 Eigenvalues --- 0.01543 0.01695 0.01736 0.01832 0.01913 Eigenvalues --- 0.01956 0.02014 0.02058 0.02085 0.02094 Eigenvalues --- 0.02160 0.02180 0.02201 0.02261 0.02299 Eigenvalues --- 0.02386 0.02518 0.02691 0.02808 0.02873 Eigenvalues --- 0.03051 0.03515 0.03926 0.04296 0.04369 Eigenvalues --- 0.04516 0.04884 0.05113 0.05349 0.05408 Eigenvalues --- 0.05515 0.05782 0.06115 0.06616 0.07170 Eigenvalues --- 0.07545 0.08039 0.08307 0.08996 0.10289 Eigenvalues --- 0.11122 0.12255 0.13085 0.14063 0.14427 Eigenvalues --- 0.14587 0.14706 0.14948 0.15167 0.15279 Eigenvalues --- 0.15699 0.15809 0.15918 0.16066 0.16454 Eigenvalues --- 0.17500 0.17735 0.17906 0.19083 0.19825 Eigenvalues --- 0.20316 0.20626 0.21205 0.21448 0.21886 Eigenvalues --- 0.22195 0.22531 0.22712 0.23165 0.23606 Eigenvalues --- 0.23909 0.24432 0.24932 0.25886 0.26683 Eigenvalues --- 0.27562 0.28333 0.28622 0.29467 0.29812 Eigenvalues --- 0.30481 0.31860 0.32518 0.33567 0.34060 Eigenvalues --- 0.34178 0.34454 0.34619 0.34755 0.34983 Eigenvalues --- 0.35303 0.35374 0.35494 0.35544 0.35641 Eigenvalues --- 0.35918 0.36089 0.36117 0.36501 0.36686 Eigenvalues --- 0.37199 0.37415 0.38225 0.39482 0.40225 Eigenvalues --- 0.40442 0.41583 0.41952 0.42753 0.43725 Eigenvalues --- 0.43884 0.44727 0.45674 0.46103 0.47070 Eigenvalues --- 0.47679 0.48195 0.48356 0.48739 0.49187 Eigenvalues --- 0.51414 0.52143 0.52913 0.54513 0.59050 Eigenvalues --- 0.59803 0.65351 1.26267 Eigenvalue 1 is 6.71D-07 Eigenvector: D74 D76 D73 D75 D54 1 -0.25122 -0.23695 -0.23675 -0.22248 -0.19344 D55 D56 D60 D61 D62 1 -0.18931 -0.18830 -0.16575 -0.16163 -0.16061 En-DIIS/RFO-DIIS IScMMF= 0 using points: 209 208 207 206 205 RFO step: Lambda=-1.78948286D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05134 0.62373 0.20167 0.07237 0.05090 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 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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0.01591 D89 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13509 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10964 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02718 0.00000 0.00000 0.00000 0.00000 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02217 D106 3.10870 0.00000 -0.00001 0.00000 0.00000 3.10870 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00239 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.186621D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927645 6.677168 2 9 0 -2.007182 10.812284 2.835666 3 9 0 2.411858 9.469682 -0.000257 4 8 0 1.072980 8.393454 4.471028 5 7 0 1.117291 11.169561 5.084516 6 7 0 2.151589 10.906407 5.915080 7 7 0 2.699973 12.550465 4.462606 8 7 0 -0.511363 7.358186 6.486196 9 7 0 3.789784 4.282003 11.978679 10 6 0 3.071510 11.759031 5.503601 11 6 0 1.464412 12.145028 4.227301 12 6 0 -0.104904 10.396113 5.145249 13 6 0 -0.064510 9.169014 4.193341 14 6 0 -1.365193 8.319388 4.372095 15 6 0 -1.373699 7.104174 3.433483 16 6 0 -1.499354 7.859266 5.800299 17 6 0 -2.209253 7.235663 8.040492 18 6 0 -0.890930 7.007126 7.765302 19 6 0 2.997867 4.744357 11.268497 20 6 0 0.109708 6.429040 8.681391 21 6 0 -0.108383 6.398525 10.064211 22 6 0 0.832836 5.843703 10.916367 23 6 0 2.017538 5.316278 10.389658 24 6 0 2.251317 5.349035 9.010577 25 6 0 1.300640 5.902683 8.167358 26 6 0 0.062357 9.652419 2.751272 27 6 0 1.187879 9.325569 1.997017 28 6 0 1.313108 9.799838 0.701459 29 6 0 0.352735 10.600407 0.105757 30 6 0 -0.775802 10.932647 0.846849 31 6 0 -0.899417 10.457760 2.141265 32 1 0 4.042490 11.816315 5.974896 33 1 0 0.795164 12.524378 3.468597 34 1 0 0.904883 7.946722 5.320350 35 1 0 -2.219821 8.956945 4.135778 36 1 0 -2.757764 7.022042 8.945711 37 1 0 -1.011567 6.825651 10.485808 38 1 0 0.658250 5.825551 11.985922 39 1 0 3.170056 4.940563 8.605502 40 1 0 1.475475 5.924367 7.098207 41 1 0 1.961238 8.705595 2.430008 42 1 0 0.485213 10.953983 -0.909463 43 1 0 -1.559169 11.555903 0.432585 44 1 0 -0.946181 11.045190 4.900586 45 1 0 -0.210391 10.061390 6.177539 46 1 0 -0.494471 6.482334 3.614603 47 1 0 -2.270259 6.502748 3.599901 48 1 0 -1.365001 7.426578 2.389908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904071 0.000000 3 F 8.727959 5.419683 0.000000 4 O 4.649236 4.244119 4.789911 0.000000 5 N 5.471765 3.866174 5.515470 2.843432 0.000000 6 N 5.993292 5.175618 6.092876 3.092511 1.352354 7 N 7.660517 5.274989 5.430597 4.464070 2.190559 8 N 2.553188 5.243532 7.421436 2.764566 4.375363 9 N 9.348876 12.642945 13.126523 8.980528 10.104958 10 C 7.268687 5.814406 5.997392 4.048140 2.083766 11 C 6.607252 3.970493 5.091894 3.779806 1.344189 12 C 4.096415 3.020933 5.802465 2.419220 1.447643 13 C 4.035573 2.884024 4.879453 1.404452 2.488580 14 C 2.848903 2.997882 5.891244 2.441303 3.846265 15 C 3.717715 3.809037 5.631753 2.953807 5.045623 16 C 1.733277 4.215122 7.178960 2.944354 4.279864 17 C 1.718019 6.318486 9.539348 4.985439 5.939633 18 C 2.539618 6.326654 8.790705 4.078123 5.342792 19 C 8.191634 11.531820 12.233434 7.951520 9.113805 20 C 3.986087 7.607007 9.482426 4.744889 6.035336 21 C 4.704327 8.679779 10.820219 6.054672 7.004458 22 C 6.078639 9.902031 11.610931 6.935510 7.902922 23 C 6.760642 10.171885 11.196275 6.737312 7.950843 24 C 6.292521 9.279625 9.909624 5.591464 7.111857 25 C 4.975500 7.966982 8.981549 4.463028 6.105533 26 C 5.265177 2.373900 3.622770 2.358795 2.976346 27 C 6.429378 3.622439 2.346913 2.646275 3.596935 28 C 7.599730 4.074826 1.344865 4.030537 4.596267 29 C 7.843492 3.614762 2.351546 4.944187 5.069174 30 C 6.923739 2.342259 3.608190 4.795849 4.647337 31 C 5.599872 1.354631 4.065336 3.685038 3.638199 32 H 8.069177 6.889222 6.623300 4.774473 3.125358 33 H 6.765670 3.344399 4.896715 4.259881 2.133187 34 H 4.127228 4.781759 5.735786 0.974256 3.238430 35 H 2.848819 2.275476 6.230742 3.357448 4.114862 36 H 2.453913 7.229243 10.618205 6.047988 6.864896 37 H 4.432359 8.683846 11.343206 6.555984 7.250901 38 H 6.777355 10.756357 12.650033 7.952343 8.740628 39 H 7.114993 9.724809 9.754326 5.780490 7.443898 40 H 4.914952 7.361378 7.989635 3.627735 5.629859 41 H 6.571685 4.511214 2.587098 2.247709 3.718843 42 H 8.877666 4.500901 2.596492 5.987609 6.031068 43 H 7.363060 2.555090 4.506521 5.765268 5.380814 44 H 4.130905 2.333208 6.146293 3.360541 2.075383 45 H 3.541869 3.867869 6.737320 2.709471 2.045846 46 H 4.208369 4.652258 5.517083 2.615863 5.169963 47 H 3.467292 4.384674 6.609543 3.938385 5.954722 48 H 4.613212 3.474781 4.914451 3.348083 5.237615 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472959 6.431745 0.000000 9 N 9.128726 11.227043 7.624313 0.000000 10 C 1.320052 1.359440 5.759332 9.917082 0.000000 11 C 2.203405 1.321499 5.649792 11.283545 2.088229 12 C 2.438196 3.602023 3.345496 9.962263 3.474992 13 C 3.300608 4.375965 2.955666 9.967444 4.273123 14 C 4.630467 5.868200 2.474339 10.036652 5.726760 15 C 5.748300 6.878661 3.182326 10.375287 6.761136 16 C 4.756851 6.436701 1.302944 8.885054 6.015729 17 C 6.083476 8.071486 2.305142 7.760275 7.401563 18 C 5.280590 7.384509 1.379647 6.862064 6.587626 19 C 8.206468 10.360705 6.482067 1.159855 9.079928 20 C 5.645226 7.872703 2.463316 5.387470 6.876004 21 C 6.530219 8.781298 3.726330 4.831206 7.723076 22 C 7.237607 9.493044 4.871031 3.508697 8.324710 23 C 7.161659 9.377053 5.079542 2.595298 8.154353 24 C 6.362109 8.529122 4.247540 3.509283 7.352527 25 C 5.552848 7.737979 2.868475 4.832040 6.672960 26 C 3.993377 4.276021 4.420669 11.308409 4.590003 27 C 4.333475 4.331918 5.187556 11.482206 4.665398 28 C 5.395312 4.861643 6.538619 12.796723 5.476402 29 C 6.089150 5.319247 7.208930 13.881708 6.153931 30 C 5.852971 5.269918 6.681985 13.747482 6.096724 31 C 4.873562 4.766932 5.351296 12.526105 5.363475 32 H 2.099290 2.151360 6.393272 9.637175 1.080835 33 H 3.231563 2.148728 6.123925 12.219902 3.147817 34 H 3.266148 5.015229 1.926479 8.129340 4.388799 35 H 5.106422 6.101194 3.316523 10.930761 6.141727 36 H 6.955197 8.969313 3.347914 7.718620 8.262422 37 H 6.895628 9.100988 4.065796 5.634871 8.113702 38 H 8.056071 10.295309 5.827860 3.491288 9.113205 39 H 6.623213 8.677279 4.887659 3.492290 7.491530 40 H 5.165040 7.235396 2.525454 5.645564 6.255669 41 H 4.126202 4.411373 4.937806 10.681239 4.472488 42 H 7.025202 6.026031 8.283640 14.884211 6.961639 43 H 6.652017 5.947311 7.440761 14.657190 6.870200 44 H 3.262613 3.968894 4.036982 10.875177 4.124929 45 H 2.522279 4.196035 2.737364 9.113503 3.755936 46 H 5.645020 6.909832 3.002241 9.651636 6.642895 47 H 6.656201 7.875426 3.486572 10.576377 7.732210 48 H 6.074740 6.861072 4.184848 11.331580 6.938866 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345954 1.553554 0.000000 14 C 4.760583 2.549290 1.563840 0.000000 15 C 5.839112 3.921332 2.560259 1.535516 0.000000 16 C 5.442976 2.968025 2.521217 1.506478 2.487523 17 C 7.220672 4.774846 4.810233 3.917146 4.684012 18 C 6.668067 4.355197 4.256247 3.668898 4.359718 19 C 10.329562 8.891776 8.888958 8.909404 9.277217 20 C 7.372019 5.318648 5.261217 4.931407 5.495165 21 C 8.340593 6.338525 6.491891 6.137546 6.787158 22 C 9.211362 7.410100 7.553939 7.334019 7.902603 23 C 9.214793 7.603505 7.587677 7.528120 7.942633 24 C 8.347723 6.779788 6.569708 6.589208 6.879334 25 C 7.383613 5.594604 5.322158 5.229832 5.568235 26 C 3.218310 2.512407 1.526217 2.538097 3.003534 27 C 3.605550 3.567733 2.533145 3.629265 3.682351 28 C 4.237260 4.702507 3.806443 4.778974 4.685028 29 C 4.539692 5.064352 4.351014 5.133806 5.126205 30 C 4.232715 4.383402 3.849070 4.427625 4.658901 31 C 3.575766 3.107889 2.562997 3.125090 3.625095 32 H 3.131873 4.461633 5.200922 6.636302 7.615652 33 H 1.080477 2.854960 3.538751 4.813044 5.838134 34 H 4.374198 2.655154 1.924544 2.488234 3.076050 35 H 4.872969 2.750111 2.166485 1.092115 2.154508 36 H 8.144639 5.732846 5.869253 4.953819 5.683928 37 H 8.578762 6.487820 6.781107 6.303475 7.067108 38 H 10.039019 8.262399 8.510314 8.263408 8.883012 39 H 8.601290 7.243047 6.914433 7.064466 7.216419 40 H 6.851193 5.129147 4.619257 4.608384 4.789566 41 H 3.912391 3.807799 2.725391 3.871175 3.833186 42 H 5.363186 6.108928 5.433868 6.185463 6.094076 43 H 4.887635 5.066479 4.698354 5.102195 5.371934 44 H 2.733846 1.090371 2.190336 2.808001 4.226909 45 H 3.309070 1.090316 2.180518 2.761841 4.198601 46 H 6.023182 4.220462 2.781736 2.169497 1.092031 47 H 6.795345 4.715416 3.510908 2.171545 1.092350 48 H 5.800462 4.242392 2.824843 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734911 6.613676 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716939 3.034781 2.503549 3.719591 1.400245 22 C 5.972919 4.411634 3.775464 2.453552 2.420878 23 C 6.316449 5.202728 4.266778 1.435443 2.792173 24 C 5.538473 4.939344 3.764796 2.453808 2.421005 25 C 4.155857 3.756631 2.486849 3.720129 1.399856 26 C 3.866640 6.243138 5.748637 10.259113 6.749720 27 C 4.882235 7.240980 6.555130 10.498757 7.364318 28 C 6.137909 8.534836 7.909166 11.834635 8.745843 29 C 6.585734 8.991402 8.551433 12.880094 9.539438 30 C 5.874169 8.214071 7.955373 12.694339 9.080013 31 C 4.527762 6.848245 6.598238 11.451557 7.747398 32 H 6.811811 8.020808 7.118461 8.895282 7.198238 33 H 5.697799 7.609156 7.193375 11.234726 8.049610 34 H 2.453233 4.195547 3.175779 7.072211 3.772566 35 H 2.120047 4.267284 4.329110 9.790089 5.699088 36 H 3.489722 1.079778 2.208769 6.611389 2.940053 37 H 4.822893 2.753568 2.729220 4.584751 2.161130 38 H 6.859533 5.077146 4.648625 2.675347 3.403678 39 H 6.179918 5.875686 4.633382 2.675759 3.403976 40 H 3.778625 4.023011 2.686494 4.593628 2.150926 41 H 4.904165 7.143614 6.283711 9.740888 6.905842 42 H 7.650927 10.059212 9.629279 13.898762 10.611343 43 H 6.517749 8.773103 8.654863 13.586048 9.854576 44 H 3.356426 5.095768 4.951324 9.788069 6.059557 45 H 2.579358 3.930747 3.508938 8.030044 4.423314 46 H 2.771822 4.805879 4.202486 8.590639 5.102961 47 H 2.697440 4.501081 4.416731 9.468497 5.611703 48 H 3.440354 5.716495 5.412536 10.249794 6.538548 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426689 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.006001 9.042607 8.998321 7.905034 6.702824 27 C 8.679141 9.581453 9.338049 8.132266 7.057051 28 C 10.062340 10.964762 10.698585 9.472662 8.421854 29 C 10.818468 11.820576 11.681276 10.510821 9.378515 30 C 10.293855 11.396502 11.419787 10.343434 9.121513 31 C 8.937349 10.064425 10.147879 9.122152 7.867832 32 H 7.956425 8.390001 8.114249 7.365418 6.877185 33 H 9.046800 10.005104 10.067372 9.182564 8.135152 34 H 5.091938 5.978569 5.818515 4.709420 3.527063 35 H 6.793379 8.061475 8.385742 7.534704 6.162451 36 H 2.942624 4.261968 5.272392 5.281482 4.281289 37 H 1.084400 2.133406 3.385694 3.873385 3.401967 38 H 2.146858 1.083862 2.157564 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147641 40 H 3.395675 3.872704 3.390759 2.142451 1.083569 41 H 8.239354 9.026739 8.651397 7.392871 6.419493 42 H 11.896473 12.887438 12.720137 11.530038 10.419656 43 H 11.021413 12.176231 12.282876 11.252865 9.998205 44 H 6.996887 8.149232 8.469591 7.717655 6.493487 45 H 5.341648 6.429128 6.724708 6.024318 4.851539 46 H 6.461697 7.448849 7.319238 6.159566 4.928082 47 H 6.817028 7.974598 8.117494 7.145007 5.828641 48 H 7.844164 8.946312 8.938173 7.824782 6.542693 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443014 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378963 2.720508 2.394060 1.384308 32 H 5.560186 5.493282 6.270953 7.038432 7.091803 33 H 3.049543 3.542902 3.917708 3.899500 3.446027 34 H 3.196782 3.609134 4.993480 5.876980 5.634950 35 H 2.758420 4.040124 4.998660 5.055699 4.099469 36 H 7.296783 8.316170 9.604990 10.031186 9.209374 37 H 8.304637 9.118483 10.487297 11.129042 10.480102 38 H 10.013929 10.597587 11.981774 12.807456 12.337661 39 H 8.132121 8.174924 9.462279 10.593244 10.567477 40 H 5.898400 6.137835 7.480911 8.486475 8.320492 41 H 2.146027 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162232 43 H 3.410118 3.868864 3.377281 2.162213 1.083387 44 H 2.752546 3.992746 4.928281 4.987524 4.058876 45 H 3.461352 4.469156 5.690071 6.121617 5.430933 46 H 3.332391 3.678432 4.770700 5.476156 5.248323 47 H 4.010199 4.743023 5.666770 5.989988 5.425560 48 H 2.668764 3.205889 3.956702 4.270966 3.875655 31 32 33 34 35 31 C 0.000000 32 H 6.400378 0.000000 33 H 2.984011 4.162694 0.000000 34 H 4.434794 5.024616 4.939227 0.000000 35 H 2.823827 7.125651 4.718246 3.491065 0.000000 36 H 7.845897 8.834832 8.538019 5.235767 5.212359 37 H 9.101440 8.414188 9.218515 5.622414 6.806260 38 H 10.990949 9.136453 10.836875 6.999289 8.928252 39 H 9.422656 7.413313 9.462672 4.996021 8.072208 40 H 7.124819 6.524297 7.562872 2.752502 5.623854 41 H 3.367017 5.155039 4.125712 3.169520 4.522620 42 H 3.386795 7.796938 4.661504 6.930391 6.062989 43 H 2.135598 7.884391 3.962095 6.556523 4.572164 44 H 2.821544 5.160971 2.696455 3.633613 2.562783 45 H 4.113803 4.605196 3.796817 2.539770 3.070244 46 H 4.258957 7.389611 6.179868 2.648055 3.061398 47 H 4.432714 8.586350 6.758260 3.889284 2.512527 48 H 3.076794 7.833447 5.640696 3.743049 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336594 0.000000 38 H 4.726905 2.457403 0.000000 39 H 6.291848 4.957326 4.303442 0.000000 40 H 4.747470 4.298084 4.956549 2.472128 0.000000 41 H 8.219350 8.790204 10.065184 7.333038 5.455573 42 H 11.095113 12.212113 13.878823 11.571697 9.507915 43 H 9.719354 11.123959 13.085621 11.529305 9.238711 44 H 5.985866 7.000250 8.945436 8.242347 6.075918 45 H 4.836271 5.447300 7.241145 6.598886 4.561220 46 H 5.816743 6.899183 8.475796 6.380822 4.040732 47 H 5.393052 7.007445 8.908429 7.556024 5.157828 48 H 6.714313 8.125862 9.936817 8.085829 5.700266 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475550 5.984470 4.538680 0.000000 45 H 4.538518 7.176782 6.087468 1.771965 0.000000 46 H 3.518047 6.436039 6.082756 4.762084 4.411234 47 H 4.911899 6.909449 6.005990 4.907009 4.852958 48 H 3.563896 5.172207 4.573853 4.424168 4.756208 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319168 0.0729737 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4787906735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4363345285 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000009 -0.000006 0.000008 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3672 3511. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3303 3026. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000168 0.000001903 0.000001093 2 9 0.000000357 0.000001890 0.000001328 3 9 -0.000001591 -0.000000604 -0.000000700 4 8 -0.000000545 -0.000000237 -0.000000385 5 7 0.000001659 -0.000000417 0.000000361 6 7 0.000001856 -0.000001061 -0.000000435 7 7 0.000002292 -0.000001301 -0.000000429 8 7 -0.000000472 0.000000251 0.000000334 9 7 -0.000000148 -0.000003127 -0.000001939 10 6 0.000001917 -0.000002048 -0.000000496 11 6 0.000001757 -0.000000500 0.000000023 12 6 0.000000994 0.000000389 0.000000376 13 6 0.000000037 0.000000312 0.000000217 14 6 -0.000000393 0.000001149 0.000000759 15 6 -0.000001681 0.000001241 0.000000424 16 6 -0.000000538 0.000001313 0.000000481 17 6 0.000000439 0.000001229 0.000000791 18 6 0.000000008 0.000000429 0.000000407 19 6 0.000000051 -0.000002520 -0.000001636 20 6 -0.000000166 -0.000000344 -0.000000109 21 6 0.000000517 -0.000000213 -0.000000320 22 6 0.000000469 -0.000000961 -0.000000576 23 6 -0.000000167 -0.000001830 -0.000000959 24 6 -0.000000544 -0.000001750 -0.000001457 25 6 -0.000000536 -0.000001018 -0.000000712 26 6 -0.000000472 0.000000657 0.000000352 27 6 -0.000000679 -0.000000003 -0.000000361 28 6 -0.000001028 0.000000016 0.000000024 29 6 -0.000000795 0.000000798 0.000000256 30 6 -0.000000364 0.000001404 0.000000664 31 6 -0.000000094 0.000001104 0.000000815 32 1 0.000002185 -0.000002340 -0.000000988 33 1 0.000001613 0.000000016 0.000000244 34 1 -0.000000321 -0.000000450 -0.000000235 35 1 -0.000000322 0.000001868 0.000001066 36 1 0.000000423 0.000001466 0.000001032 37 1 0.000000958 0.000000160 0.000000287 38 1 0.000000893 -0.000001100 -0.000000475 39 1 -0.000001087 -0.000002321 -0.000001618 40 1 -0.000001002 -0.000001017 -0.000000791 41 1 -0.000001119 -0.000000527 -0.000000653 42 1 -0.000000974 0.000000826 0.000000268 43 1 -0.000000102 0.000001879 0.000001154 44 1 0.000001299 0.000000870 0.000000851 45 1 0.000001272 0.000000312 0.000000424 46 1 -0.000002076 0.000000810 0.000000010 47 1 -0.000002019 0.000001890 0.000000727 48 1 -0.000001925 0.000001507 0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003127 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000515 RMS 0.000000112 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 DE= 4.55D-13 DEPred=-3.19D-11 R=-1.43D-02 Trust test=-1.43D-02 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00003 0.00070 0.00125 0.00315 Eigenvalues --- 0.00442 0.00669 0.00696 0.01161 0.01219 Eigenvalues --- 0.01532 0.01559 0.01692 0.01826 0.01883 Eigenvalues --- 0.01920 0.01931 0.02021 0.02072 0.02112 Eigenvalues --- 0.02130 0.02184 0.02210 0.02257 0.02285 Eigenvalues --- 0.02340 0.02532 0.02747 0.02849 0.02929 Eigenvalues --- 0.03108 0.03452 0.03642 0.04012 0.04172 Eigenvalues --- 0.04525 0.04892 0.05154 0.05208 0.05403 Eigenvalues --- 0.05511 0.05845 0.06489 0.06822 0.07224 Eigenvalues --- 0.07660 0.08005 0.08147 0.08851 0.10720 Eigenvalues --- 0.11286 0.12397 0.12527 0.13789 0.13999 Eigenvalues --- 0.14218 0.14609 0.14645 0.15111 0.15474 Eigenvalues --- 0.15553 0.15713 0.15801 0.15914 0.16320 Eigenvalues --- 0.17333 0.17464 0.18115 0.18275 0.19437 Eigenvalues --- 0.19802 0.20397 0.21107 0.21551 0.22183 Eigenvalues --- 0.22375 0.22466 0.22686 0.23157 0.23501 Eigenvalues --- 0.23611 0.24681 0.25002 0.25113 0.26178 Eigenvalues --- 0.27020 0.27685 0.28604 0.28890 0.29356 Eigenvalues --- 0.30641 0.31049 0.31763 0.32904 0.33427 Eigenvalues --- 0.33744 0.34018 0.34305 0.34487 0.34718 Eigenvalues --- 0.34836 0.35228 0.35426 0.35460 0.35492 Eigenvalues --- 0.35589 0.35698 0.35931 0.36221 0.36452 Eigenvalues --- 0.37030 0.37160 0.38315 0.38427 0.39216 Eigenvalues --- 0.40899 0.41246 0.41965 0.43255 0.43480 Eigenvalues --- 0.43722 0.44778 0.45585 0.45959 0.47125 Eigenvalues --- 0.47815 0.48170 0.48239 0.49164 0.49837 Eigenvalues --- 0.50457 0.51618 0.52424 0.55539 0.58595 Eigenvalues --- 0.61675 0.64361 1.25512 Eigenvalue 1 is 3.24D-07 Eigenvector: D68 D64 D66 D30 D33 1 0.27030 0.26097 0.24578 -0.17625 -0.16509 D36 D14 D31 D32 D15 1 -0.16330 -0.15638 -0.15403 -0.15054 -0.14952 Eigenvalue 2 is 3.32D-05 Eigenvector: D73 D74 D15 D14 D116 1 0.21698 0.21137 -0.19572 -0.19569 -0.18889 D112 D115 D75 D72 D119 1 0.18270 -0.17955 0.17047 0.17020 0.16846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 210 209 208 207 206 RFO step: Lambda=-8.55574560D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.25048 0.20386 0.38725 0.06196 0.09644 Iteration 1 RMS(Cart)= 0.00004332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54142 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00001 0.00001 2.95524 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91355 A22 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0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09959 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00000 0.00001 0.00001 3.14150 A85 3.14191 0.00000 0.00000 0.00001 0.00001 3.14192 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12763 0.00000 0.00000 -0.00002 -0.00001 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11308 0.00000 0.00000 0.00001 0.00001 -3.11307 D5 1.26405 0.00000 0.00000 0.00001 0.00001 1.26407 D6 -0.84941 0.00000 0.00000 0.00001 0.00001 -0.84940 D7 -2.95043 0.00000 0.00000 0.00001 0.00001 -2.95041 D8 0.00509 0.00000 0.00000 0.00001 0.00001 0.00510 D9 3.08665 0.00000 0.00000 0.00000 0.00000 3.08665 D10 -0.00610 0.00000 0.00000 -0.00001 -0.00001 -0.00611 D11 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D12 -3.08130 0.00000 0.00000 0.00000 0.00000 -3.08130 D13 0.06780 0.00000 0.00000 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-1.06627 0.00000 0.00000 -0.00001 -0.00001 -1.06628 D52 -2.13107 0.00000 0.00000 0.00000 0.00000 -2.13107 D53 1.04244 0.00000 0.00000 -0.00001 -0.00001 1.04243 D54 1.00701 0.00000 0.00000 0.00000 0.00000 1.00700 D55 3.10349 0.00000 0.00000 0.00000 0.00000 3.10348 D56 -1.08917 0.00000 0.00000 0.00000 0.00000 -1.08917 D57 -1.13158 0.00000 0.00000 -0.00001 -0.00001 -1.13159 D58 0.96490 0.00000 0.00000 -0.00001 -0.00001 0.96489 D59 3.05543 0.00000 0.00000 -0.00001 -0.00001 3.05542 D60 3.08497 0.00000 0.00000 0.00000 -0.00001 3.08496 D61 -1.10173 0.00000 0.00000 -0.00001 -0.00001 -1.10174 D62 0.98879 0.00000 0.00000 0.00000 -0.00001 0.98879 D63 2.36966 0.00000 0.00000 -0.00002 -0.00002 2.36964 D64 -0.78750 0.00000 0.00000 -0.00004 -0.00004 -0.78754 D65 -1.76460 0.00000 0.00000 -0.00002 -0.00002 -1.76462 D66 1.36142 0.00000 0.00000 -0.00004 -0.00004 1.36138 D67 0.30963 0.00000 0.00000 -0.00002 -0.00002 0.30961 D68 -2.84753 0.00000 0.00000 -0.00004 -0.00004 -2.84757 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10443 0.00000 0.00000 -0.00001 -0.00001 3.10443 D72 -0.02645 0.00000 0.00000 -0.00001 -0.00001 -0.02646 D73 2.83199 0.00000 -0.00001 0.00000 -0.00001 2.83198 D74 -0.30739 0.00000 -0.00001 0.00000 -0.00001 -0.30740 D75 -0.32080 0.00000 -0.00001 0.00000 0.00000 -0.32081 D76 2.82300 0.00000 -0.00001 0.00000 0.00000 2.82300 D77 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D78 -0.02757 0.00000 0.00000 0.00001 0.00001 -0.02757 D79 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D80 3.11183 0.00000 0.00000 0.00001 0.00001 3.11183 D81 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D82 -0.00112 0.00000 0.00000 0.00001 0.00001 -0.00111 D83 0.00755 0.00000 0.00000 0.00000 0.00000 0.00754 D84 -3.14055 0.00000 0.00000 0.00001 0.00001 -3.14054 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13920 0.00000 0.00000 0.00001 0.00001 3.13921 D87 -3.11601 0.00000 0.00000 0.00000 0.00000 -3.11602 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00604 D92 -3.13153 0.00000 0.00000 -0.00001 -0.00001 -3.13154 D93 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14158 D94 0.00315 0.00000 0.00000 -0.00001 -0.00001 0.00314 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00403 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14072 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13509 0.00000 0.00000 -0.00001 -0.00001 -3.13509 D99 3.13841 0.00000 0.00000 0.00001 0.00000 3.13842 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10964 0.00000 0.00000 -0.00001 -0.00001 -3.10965 D102 0.02718 0.00000 0.00000 0.00000 -0.00001 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00001 0.00001 3.13858 D105 -0.02217 0.00000 0.00000 0.00001 0.00001 -0.02216 D106 3.10870 0.00000 0.00000 0.00001 0.00001 3.10871 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00001 0.00001 3.13919 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00239 0.00000 0.00000 0.00000 0.00000 0.00239 D112 -3.13721 0.00000 0.00000 -0.00001 -0.00001 -3.13722 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 -0.00001 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00068 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00001 0.00001 3.13178 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00001 0.00001 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.632365D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992885 7.927681 6.677183 2 9 0 -2.007185 10.812260 2.835670 3 9 0 2.411854 9.469681 -0.000265 4 8 0 1.073005 8.393477 4.471042 5 7 0 1.117291 11.169603 5.084492 6 7 0 2.151618 10.906462 5.915024 7 7 0 2.699932 12.550541 4.462547 8 7 0 -0.511357 7.358187 6.486212 9 7 0 3.789743 4.281902 11.978665 10 6 0 3.071511 11.759107 5.503528 11 6 0 1.464375 12.145078 4.227272 12 6 0 -0.104886 10.396133 5.145254 13 6 0 -0.064487 9.169032 4.193352 14 6 0 -1.365166 8.319390 4.372107 15 6 0 -1.373650 7.104169 3.433506 16 6 0 -1.499339 7.859284 5.800315 17 6 0 -2.209251 7.235685 8.040507 18 6 0 -0.890931 7.007129 7.765316 19 6 0 2.997829 4.744286 11.268498 20 6 0 0.109697 6.429025 8.681405 21 6 0 -0.108393 6.398514 10.064225 22 6 0 0.832817 5.843674 10.916379 23 6 0 2.017508 5.316230 10.389666 24 6 0 2.251287 5.348983 9.010585 25 6 0 1.300617 5.902647 8.167368 26 6 0 0.062374 9.652429 2.751280 27 6 0 1.187894 9.325586 1.997022 28 6 0 1.313108 9.799838 0.701455 29 6 0 0.352718 10.600383 0.105748 30 6 0 -0.775818 10.932620 0.846845 31 6 0 -0.899415 10.457749 2.141269 32 1 0 4.042501 11.816410 5.974801 33 1 0 0.795096 12.524422 3.468592 34 1 0 0.904907 7.946739 5.320360 35 1 0 -2.219799 8.956934 4.135773 36 1 0 -2.757766 7.022063 8.945725 37 1 0 -1.011572 6.825652 10.485822 38 1 0 0.658231 5.825518 11.985934 39 1 0 3.170020 4.940498 8.605509 40 1 0 1.475452 5.924334 7.098217 41 1 0 1.961261 8.705625 2.430014 42 1 0 0.485184 10.953945 -0.909480 43 1 0 -1.559196 11.555859 0.432575 44 1 0 -0.946179 11.045194 4.900604 45 1 0 -0.210348 10.061410 6.177546 46 1 0 -0.494415 6.482343 3.614636 47 1 0 -2.270203 6.502733 3.599928 48 1 0 -1.364952 7.426565 2.389929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904041 0.000000 3 F 8.727959 5.419682 0.000000 4 O 4.649245 4.244116 4.789919 0.000000 5 N 5.471770 3.866167 5.515468 2.843441 0.000000 6 N 5.993323 5.175609 6.092841 3.092504 1.352353 7 N 7.660522 5.274969 5.430596 4.464095 2.190561 8 N 2.553189 5.243527 7.421452 2.764586 4.375409 9 N 9.348875 12.642955 13.126553 8.980541 10.105050 10 C 7.268713 5.814390 5.997363 4.048150 2.083766 11 C 6.607243 3.970477 5.091909 3.779829 1.344189 12 C 4.096413 3.020940 5.802470 2.419219 1.447641 13 C 4.035577 2.884021 4.879454 1.404452 2.488577 14 C 2.848908 2.997870 5.891238 2.441302 3.846271 15 C 3.717732 3.809031 5.631738 2.953797 5.045622 16 C 1.733279 4.215103 7.178965 2.944364 4.279879 17 C 1.718021 6.318469 9.539359 4.985456 5.939665 18 C 2.539618 6.326646 8.790723 4.078143 5.342842 19 C 8.191632 11.531828 12.233469 7.951538 9.113893 20 C 3.986087 7.607007 9.482453 4.744912 6.035405 21 C 4.704328 8.679780 10.820244 6.054691 7.004522 22 C 6.078640 9.902036 11.610960 6.935528 7.902996 23 C 6.760640 10.171891 11.196309 6.737332 7.950927 24 C 6.292519 9.279631 9.909660 5.591489 7.111945 25 C 4.975498 7.966986 8.981582 4.463056 6.105617 26 C 5.265176 2.373901 3.622768 2.358796 2.976331 27 C 6.429381 3.622438 2.346913 2.646280 3.596923 28 C 7.599728 4.074828 1.344863 4.030544 4.596261 29 C 7.843478 3.614763 2.351546 4.944192 5.069169 30 C 6.923718 2.342259 3.608191 4.795852 4.647330 31 C 5.599855 1.354631 4.065335 3.685038 3.638188 32 H 8.069213 6.889206 6.623259 4.774481 3.125358 33 H 6.765639 3.344378 4.896766 4.259911 2.133185 34 H 4.127240 4.781755 5.735791 0.974255 3.238456 35 H 2.848822 2.275458 6.230724 3.357446 4.114869 36 H 2.453917 7.229228 10.618218 6.048006 6.864931 37 H 4.432358 8.683842 11.343225 6.555999 7.250954 38 H 6.777357 10.756364 12.650062 7.952361 8.740702 39 H 7.114991 9.724818 9.754367 5.780515 7.443991 40 H 4.914947 7.361379 7.989668 3.627765 5.629939 41 H 6.571697 4.511212 2.587097 2.247717 3.718834 42 H 8.877650 4.500903 2.596491 5.987616 6.031067 43 H 7.363033 2.555093 4.506521 5.765272 5.380810 44 H 4.130875 2.333226 6.146311 3.360540 2.075380 45 H 3.541884 3.867885 6.737317 2.709456 2.045846 46 H 4.208390 4.652251 5.517074 2.615850 5.169959 47 H 3.467311 4.384665 6.609526 3.938375 5.954723 48 H 4.613223 3.474778 4.914429 3.348072 5.237608 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.473023 6.431806 0.000000 9 N 9.128855 11.227204 7.624306 0.000000 10 C 1.320052 1.359441 5.759401 9.917250 0.000000 11 C 2.203402 1.321498 5.649836 11.283659 2.088226 12 C 2.438194 3.602022 3.345519 9.962302 3.474990 13 C 3.300597 4.375966 2.955682 9.967459 4.273118 14 C 4.630475 5.868205 2.474336 10.036639 5.726768 15 C 5.748293 6.878660 3.182308 10.375237 6.761132 16 C 4.756882 6.436722 1.302943 8.885047 6.015760 17 C 6.083540 8.071529 2.305144 7.760274 7.401626 18 C 5.280670 7.384578 1.379648 6.862061 6.587710 19 C 8.206593 10.360855 6.482062 1.159855 9.080090 20 C 5.645329 7.872804 2.463316 5.387467 6.876120 21 C 6.530322 8.781396 3.726330 4.831210 7.723192 22 C 7.237721 9.493162 4.871030 3.508703 8.324845 23 C 7.161780 9.377190 5.079538 2.595297 8.154504 24 C 6.362232 8.529265 4.247536 3.509274 7.352680 25 C 5.552965 7.738105 2.868473 4.832033 6.673098 26 C 3.993346 4.276003 4.420682 11.308425 4.589975 27 C 4.333436 4.331905 5.187575 11.482228 4.665364 28 C 5.395277 4.861631 6.538634 12.796749 5.476369 29 C 6.089122 5.319232 7.208937 13.881733 6.153902 30 C 5.852948 5.269896 6.681988 13.747502 6.096697 31 C 4.873538 4.766909 5.351299 12.526119 5.363449 32 H 2.099291 2.151360 6.393349 9.637379 1.080835 33 H 3.231559 2.148728 6.123955 12.220000 3.147814 34 H 3.266171 5.015272 1.926501 8.129350 4.388836 35 H 5.106435 6.101192 3.316523 10.930758 6.141733 36 H 6.955268 8.969360 3.347916 7.718619 8.262492 37 H 6.895721 9.101069 4.065796 5.634880 8.113803 38 H 8.056186 10.295427 5.827860 3.491299 9.113341 39 H 6.623336 8.677434 4.887656 3.492275 7.491691 40 H 5.165147 7.235518 2.525450 5.645555 6.255799 41 H 4.126162 4.411372 4.937830 10.681264 4.472460 42 H 7.025177 6.026019 8.283647 14.884238 6.961612 43 H 6.652000 5.947289 7.440761 14.657210 6.870176 44 H 3.262612 3.968890 4.036984 10.875202 4.124926 45 H 2.522283 4.196037 2.737388 9.113530 3.755939 46 H 5.645007 6.909836 3.002222 9.651577 6.642890 47 H 6.656200 7.875426 3.486543 10.576308 7.732210 48 H 6.074722 6.861061 4.184834 11.331533 6.938850 11 12 13 14 15 11 C 0.000000 12 C 2.522712 0.000000 13 C 3.345956 1.553553 0.000000 14 C 4.760584 2.549298 1.563845 0.000000 15 C 5.839111 3.921335 2.560260 1.535515 0.000000 16 C 5.442985 2.968030 2.521224 1.506479 2.487525 17 C 7.220695 4.774859 4.810244 3.917150 4.684014 18 C 6.668114 4.355220 4.256262 3.668896 4.359703 19 C 10.329669 8.891813 8.888974 8.909394 9.277175 20 C 7.372090 5.318680 5.261236 4.931405 5.495141 21 C 8.340660 6.338553 6.491907 6.137545 6.787139 22 C 9.211444 7.410132 7.553956 7.334017 7.902577 23 C 9.214892 7.603541 7.587694 7.528112 7.942596 24 C 8.347827 6.779828 6.569728 6.589198 6.879292 25 C 7.383706 5.594643 5.322179 5.229824 5.568196 26 C 3.218301 2.512406 1.526217 2.538098 3.003536 27 C 3.605550 3.567732 2.533146 3.629266 3.682348 28 C 4.237265 4.702512 3.806445 4.778971 4.685019 29 C 4.539694 5.064359 4.351015 5.133797 5.126192 30 C 4.232707 4.383410 3.849070 4.427615 4.658890 31 C 3.575751 3.107893 2.562995 3.125082 3.625090 32 H 3.131871 4.461632 5.200916 6.636312 7.615648 33 H 1.080477 2.854956 3.538757 4.813041 5.838136 34 H 4.374231 2.655160 1.924545 2.488229 3.076031 35 H 4.872963 2.750128 2.166488 1.092114 2.154503 36 H 8.144664 5.732862 5.869266 4.953825 5.683931 37 H 8.578814 6.487841 6.781120 6.303475 7.067095 38 H 10.039100 8.262431 8.510331 8.263407 8.882989 39 H 8.601405 7.243089 6.914454 7.064455 7.216372 40 H 6.851285 5.129183 4.619277 4.608371 4.789520 41 H 3.912400 3.807796 2.725392 3.871178 3.833183 42 H 5.363192 6.108938 5.433870 6.185453 6.094060 43 H 4.887626 5.066490 4.698355 5.102185 5.371924 44 H 2.733841 1.090370 2.190336 2.808000 4.226912 45 H 3.309069 1.090316 2.180514 2.761855 4.198607 46 H 6.023184 4.220459 2.781734 2.169495 1.092030 47 H 6.795343 4.715421 3.510909 2.171542 1.092350 48 H 5.800456 4.242395 2.824843 2.173975 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431319 0.000000 18 C 2.226557 1.365992 0.000000 19 C 7.734905 6.613674 5.702210 0.000000 20 C 3.596570 2.537513 1.474680 4.227612 0.000000 21 C 4.716939 3.034781 2.503550 3.719591 1.400245 22 C 5.972918 4.411634 3.775465 2.453552 2.420878 23 C 6.316445 5.202725 4.266775 1.435442 2.792170 24 C 5.538469 4.939342 3.764795 2.453804 2.421004 25 C 4.155854 3.756629 2.486848 3.720126 1.399857 26 C 3.866643 6.243145 5.748649 10.259131 6.749738 27 C 4.882243 7.240994 6.555148 10.498783 7.364343 28 C 6.137913 8.534845 7.909181 11.834664 8.745866 29 C 6.585729 8.991401 8.551440 12.880119 9.539454 30 C 5.874159 8.214063 7.955374 12.694359 9.080024 31 C 4.527753 6.848240 6.598239 11.451571 7.747406 32 H 6.811848 8.020885 7.118559 8.895477 7.198373 33 H 5.697795 7.609156 7.193403 11.234816 8.049662 34 H 2.453243 4.195567 3.175801 7.072225 3.772590 35 H 2.120047 4.267290 4.329112 9.790087 5.699092 36 H 3.489725 1.079779 2.208769 6.611385 2.940051 37 H 4.822892 2.753566 2.729220 4.584754 2.161129 38 H 6.859533 5.077146 4.648626 2.675350 3.403678 39 H 6.179914 5.875684 4.633380 2.675754 3.403976 40 H 3.778620 4.023008 2.686492 4.593624 2.150926 41 H 4.904179 7.143636 6.283736 9.740918 6.905874 42 H 7.650921 10.059210 9.629285 13.898791 10.611360 43 H 6.517736 8.773090 8.654861 13.586068 9.854584 44 H 3.356410 5.095754 4.951323 9.788091 6.059567 45 H 2.579371 3.930771 3.508965 8.030069 4.423343 46 H 2.771828 4.805884 4.202472 8.590589 5.102934 47 H 2.697437 4.501076 4.416704 9.468436 5.611664 48 H 3.440355 5.716495 5.412524 10.249755 6.538528 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399685 0.000000 24 C 2.789222 2.426691 1.399139 0.000000 25 C 2.414386 2.789153 2.407577 1.386121 0.000000 26 C 8.006016 9.042624 8.998340 7.905055 6.702845 27 C 8.679163 9.581478 9.338076 8.132296 7.057081 28 C 10.062362 10.964788 10.698614 9.472694 8.421883 29 C 10.818484 11.820597 11.681300 10.510846 9.378537 30 C 10.293866 11.396516 11.419805 10.343453 9.121528 31 C 8.937357 10.064436 10.147892 9.122167 7.867844 32 H 7.956563 8.390163 8.114430 7.365599 6.877345 33 H 9.046846 10.005166 10.067452 9.182652 8.135229 34 H 5.091958 5.978587 5.818533 4.709441 3.527088 35 H 6.793386 8.061481 8.385742 7.534701 6.162448 36 H 2.942624 4.261967 5.272388 5.281479 4.281286 37 H 1.084401 2.133409 3.385695 3.873387 3.401968 38 H 2.146858 1.083862 2.157563 3.408462 3.872990 39 H 3.873197 3.408572 2.157006 1.083982 2.147642 40 H 3.395676 3.872705 3.390760 2.142452 1.083569 41 H 8.239382 9.026768 8.651429 7.392907 6.419531 42 H 11.896490 12.887461 12.720163 11.530065 10.419679 43 H 11.021421 12.176244 12.282893 11.252882 9.998218 44 H 6.996893 8.149245 8.469609 7.717678 6.493507 45 H 5.341673 6.429154 6.724733 6.024344 4.851569 46 H 6.461675 7.448818 7.319195 6.159517 4.928038 47 H 6.816996 7.974557 8.117439 7.144945 5.828583 48 H 7.844148 8.946289 8.938140 7.824745 6.542660 26 27 28 29 30 26 C 0.000000 27 C 1.393745 0.000000 28 C 2.405794 1.385311 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443016 2.785970 2.380745 1.390396 0.000000 31 C 1.394881 2.378961 2.720509 2.394061 1.384309 32 H 5.560154 5.493242 6.270911 7.038395 7.091771 33 H 3.049551 3.542930 3.917746 3.899530 3.446035 34 H 3.196782 3.609138 4.993484 5.876982 5.634950 35 H 2.758414 4.040115 4.998645 5.055677 4.099446 36 H 7.296792 8.316184 9.605000 10.031185 9.209366 37 H 8.304648 9.118500 10.487314 11.129053 10.480107 38 H 10.013947 10.597611 11.981800 12.807478 12.337677 39 H 8.132144 8.174957 9.462313 10.593273 10.567499 40 H 5.898419 6.137866 7.480939 8.486495 8.320505 41 H 2.146025 1.081634 2.146000 3.402900 3.867497 42 H 3.908180 3.404865 2.147681 1.083162 2.162234 43 H 3.410121 3.868865 3.377283 2.162213 1.083387 44 H 2.752556 3.992756 4.928300 4.987547 4.058898 45 H 3.461350 4.469149 5.690071 6.121623 5.430942 46 H 3.332393 3.678433 4.770695 5.476147 5.248316 47 H 4.010200 4.743020 5.666759 5.989970 5.425546 48 H 2.668765 3.205882 3.956687 4.270948 3.875643 31 32 33 34 35 31 C 0.000000 32 H 6.400350 0.000000 33 H 2.984006 4.162692 0.000000 34 H 4.434791 5.024654 4.939260 0.000000 35 H 2.823810 7.125660 4.718230 3.491064 0.000000 36 H 7.845893 8.834919 8.538019 5.235787 5.212368 37 H 9.101444 8.414311 9.218544 5.622430 6.806269 38 H 10.990962 9.136618 10.836935 6.999307 8.928261 39 H 9.422673 7.413502 9.462774 4.996041 8.072202 40 H 7.124829 6.524444 7.562951 2.752530 5.623844 41 H 3.367014 5.155003 4.125748 3.169526 4.522614 42 H 3.386796 7.796902 4.661540 6.930394 6.062966 43 H 2.135601 7.884363 3.962096 6.556523 4.572142 44 H 2.821562 5.160969 2.696444 3.633612 2.562793 45 H 4.113810 4.605199 3.796812 2.539763 3.070276 46 H 4.258953 7.389605 6.179877 2.648028 3.061393 47 H 4.432707 8.586351 6.758257 3.889263 2.512523 48 H 3.076789 7.833429 5.640698 3.743030 2.474018 36 37 38 39 40 36 H 0.000000 37 H 2.336593 0.000000 38 H 4.726904 2.457407 0.000000 39 H 6.291844 4.957328 4.303442 0.000000 40 H 4.747466 4.298085 4.956550 2.472129 0.000000 41 H 8.219373 8.790227 10.065213 7.333077 5.455613 42 H 11.095111 12.212124 13.878847 11.571728 9.507935 43 H 9.719342 11.123962 13.085637 11.529325 9.238720 44 H 5.985854 7.000248 8.945449 8.242374 6.075937 45 H 4.836298 5.447323 7.241172 6.598911 4.561245 46 H 5.816748 6.899167 8.475768 6.380767 4.040680 47 H 5.393048 7.007423 8.908392 7.555955 5.157762 48 H 6.714315 8.125852 9.936797 8.085787 5.700226 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950477 2.518512 0.000000 44 H 4.475557 5.984496 4.538706 0.000000 45 H 4.538506 7.176790 6.087484 1.771965 0.000000 46 H 3.518048 6.436028 6.082749 4.762081 4.411226 47 H 4.911896 6.909428 6.005975 4.907011 4.852968 48 H 3.563888 5.172186 4.573843 4.424177 4.756213 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771170 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319171 0.0729731 0.0655463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4761206198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4336645019 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000056 0.000012 -0.000012 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3635 726. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3674 3673. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000850 0.000001961 0.000001126 2 9 0.000000930 0.000002204 0.000001400 3 9 -0.000000490 -0.000000736 -0.000001156 4 8 0.000000167 -0.000000329 -0.000000312 5 7 0.000003516 -0.000000047 -0.000000623 6 7 0.000002679 -0.000000615 0.000001418 7 7 0.000002066 -0.000002459 0.000000394 8 7 -0.000000189 0.000000619 0.000000842 9 7 -0.000000396 -0.000002552 -0.000001789 10 6 0.000002785 -0.000002147 -0.000000704 11 6 -0.000000054 0.000000953 -0.000000561 12 6 0.000000009 -0.000000697 0.000000789 13 6 -0.000001700 -0.000001537 0.000000129 14 6 0.000000214 0.000003412 0.000001234 15 6 -0.000001904 0.000001368 0.000000698 16 6 -0.000000656 0.000000320 -0.000000476 17 6 0.000000305 0.000001057 -0.000000209 18 6 0.000000407 0.000000606 0.000001106 19 6 0.000000522 -0.000003418 -0.000001490 20 6 -0.000000246 -0.000000281 -0.000000589 21 6 -0.000000506 -0.000000306 -0.000000795 22 6 0.000000310 -0.000001282 -0.000000657 23 6 0.000000408 -0.000001956 -0.000001351 24 6 -0.000000424 -0.000001629 -0.000001106 25 6 -0.000000414 -0.000000238 -0.000000680 26 6 -0.000001863 0.000000449 0.000000521 27 6 0.000000276 -0.000000285 -0.000001629 28 6 -0.000003206 0.000000312 0.000000999 29 6 -0.000000642 0.000001143 0.000000319 30 6 0.000000717 0.000000942 0.000000561 31 6 -0.000001237 0.000001894 -0.000000056 32 1 0.000001833 -0.000002563 -0.000001217 33 1 0.000001745 0.000000020 -0.000000056 34 1 -0.000000408 -0.000000373 -0.000000161 35 1 -0.000000768 0.000002455 0.000001191 36 1 0.000000542 0.000001845 0.000000592 37 1 0.000001715 -0.000000032 0.000000250 38 1 0.000000887 -0.000000906 -0.000000155 39 1 -0.000001280 -0.000002293 -0.000001504 40 1 -0.000001148 -0.000001196 -0.000000652 41 1 -0.000000514 -0.000000894 -0.000000274 42 1 -0.000001149 0.000000708 0.000000873 43 1 0.000000074 0.000001542 0.000001563 44 1 0.000000776 0.000000986 0.000000642 45 1 0.000001167 0.000000560 0.000000516 46 1 -0.000001588 0.000000334 0.000000027 47 1 -0.000002158 0.000001716 0.000000518 48 1 -0.000001961 0.000001366 0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003516 RMS 0.000001267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002431 RMS 0.000000448 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 DE= 2.41D-11 DEPred=-1.63D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00005 0.00165 0.00188 0.00425 Eigenvalues --- 0.00622 0.00652 0.00812 0.00956 0.01186 Eigenvalues --- 0.01422 0.01582 0.01616 0.01751 0.01814 Eigenvalues --- 0.01886 0.01940 0.02027 0.02042 0.02089 Eigenvalues --- 0.02108 0.02159 0.02167 0.02234 0.02307 Eigenvalues --- 0.02331 0.02371 0.02560 0.02608 0.02832 Eigenvalues --- 0.03033 0.03354 0.03630 0.04280 0.04402 Eigenvalues --- 0.04687 0.05094 0.05265 0.05390 0.05423 Eigenvalues --- 0.05553 0.05602 0.05873 0.06479 0.07079 Eigenvalues --- 0.07357 0.07930 0.08237 0.08746 0.10487 Eigenvalues --- 0.10942 0.11466 0.12748 0.13017 0.13775 Eigenvalues --- 0.14264 0.14426 0.14763 0.14909 0.15253 Eigenvalues --- 0.15594 0.15680 0.15805 0.15930 0.16151 Eigenvalues --- 0.16432 0.17596 0.18145 0.18628 0.19641 Eigenvalues --- 0.20012 0.20425 0.20970 0.21382 0.21731 Eigenvalues --- 0.22227 0.22439 0.22781 0.23027 0.23253 Eigenvalues --- 0.23770 0.23925 0.25135 0.25548 0.25903 Eigenvalues --- 0.27213 0.27504 0.28659 0.29031 0.29543 Eigenvalues --- 0.29950 0.31295 0.32119 0.32535 0.33356 Eigenvalues --- 0.33607 0.34136 0.34216 0.34607 0.34851 Eigenvalues --- 0.35109 0.35350 0.35452 0.35490 0.35606 Eigenvalues --- 0.35621 0.35772 0.36022 0.36414 0.36864 Eigenvalues --- 0.36929 0.37260 0.38031 0.38608 0.39654 Eigenvalues --- 0.39908 0.40915 0.41770 0.42896 0.43184 Eigenvalues --- 0.43675 0.44582 0.45377 0.45598 0.46556 Eigenvalues --- 0.46979 0.47679 0.48699 0.49071 0.49805 Eigenvalues --- 0.50784 0.51687 0.52454 0.54181 0.58771 Eigenvalues --- 0.59306 0.65707 1.25927 Eigenvalue 1 is 3.25D-06 Eigenvector: D75 D76 D35 D38 D33 1 -0.21311 -0.20332 -0.19447 -0.18897 -0.18784 D34 D36 D37 D59 D73 1 -0.18324 -0.18234 -0.17773 -0.17122 -0.16150 Eigenvalue 2 is 5.21D-05 Eigenvector: D113 D114 D115 D116 D30 1 -0.22001 -0.21504 -0.19646 -0.19149 0.18702 D31 D32 D111 D117 D33 1 0.18437 0.17683 0.17547 0.16563 0.16266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 211 210 209 208 207 RFO step: Lambda=-1.12475125D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01359 0.21064 0.23795 0.37738 0.16043 Iteration 1 RMS(Cart)= 0.00003753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54142 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95524 0.00000 -0.00001 0.00000 -0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91355 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92944 0.00000 0.00001 0.00000 0.00001 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91503 0.00000 -0.00001 0.00000 -0.00001 1.91502 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92664 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 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0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.734557D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992894 7.927652 6.677171 2 9 0 -2.007181 10.812283 2.835666 3 9 0 2.411860 9.469679 -0.000255 4 8 0 1.072983 8.393457 4.471031 5 7 0 1.117285 11.169569 5.084513 6 7 0 2.151586 10.906421 5.915077 7 7 0 2.699961 12.550476 4.462597 8 7 0 -0.511362 7.358184 6.486196 9 7 0 3.789777 4.281986 11.978678 10 6 0 3.071503 11.759046 5.503593 11 6 0 1.464401 12.145034 4.227295 12 6 0 -0.104906 10.396114 5.145250 13 6 0 -0.064508 9.169015 4.193343 14 6 0 -1.365190 8.319386 4.372096 15 6 0 -1.373692 7.104171 3.433485 16 6 0 -1.499353 7.859266 5.800299 17 6 0 -2.209250 7.235670 8.040495 18 6 0 -0.890927 7.007128 7.765304 19 6 0 2.997862 4.744343 11.268496 20 6 0 0.109709 6.429039 8.681391 21 6 0 -0.108377 6.398533 10.064212 22 6 0 0.832840 5.843707 10.916368 23 6 0 2.017534 5.316268 10.389657 24 6 0 2.251310 5.349017 9.010576 25 6 0 1.300635 5.902670 8.167357 26 6 0 0.062359 9.652418 2.751273 27 6 0 1.187881 9.325568 1.997019 28 6 0 1.313111 9.799837 0.701462 29 6 0 0.352739 10.600408 0.105759 30 6 0 -0.775799 10.932647 0.846850 31 6 0 -0.899415 10.457759 2.141265 32 1 0 4.042483 11.816336 5.974887 33 1 0 0.795150 12.524379 3.468591 34 1 0 0.904885 7.946721 5.320351 35 1 0 -2.219820 8.956942 4.135776 36 1 0 -2.757760 7.022054 8.945716 37 1 0 -1.011555 6.825670 10.485811 38 1 0 0.658257 5.825562 11.985924 39 1 0 3.170043 4.940534 8.605499 40 1 0 1.475466 5.924348 7.098206 41 1 0 1.961240 8.705595 2.430011 42 1 0 0.485219 10.953985 -0.909460 43 1 0 -1.559166 11.555902 0.432585 44 1 0 -0.946187 11.045186 4.900588 45 1 0 -0.210390 10.061392 6.177541 46 1 0 -0.494464 6.482333 3.614607 47 1 0 -2.270252 6.502744 3.599901 48 1 0 -1.364993 7.426574 2.389909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904069 0.000000 3 F 8.727957 5.419683 0.000000 4 O 4.649235 4.244119 4.789910 0.000000 5 N 5.471760 3.866168 5.515471 2.843435 0.000000 6 N 5.993290 5.175613 6.092874 3.092514 1.352354 7 N 7.660512 5.274979 5.430595 4.464072 2.190559 8 N 2.553188 5.243533 7.421434 2.764567 4.375369 9 N 9.348876 12.642949 13.126524 8.980531 10.104975 10 C 7.268685 5.814398 5.997389 4.048143 2.083766 11 C 6.607245 3.970483 5.091894 3.779808 1.344190 12 C 4.096409 3.020932 5.802467 2.419221 1.447643 13 C 4.035571 2.884024 4.879453 1.404452 2.488581 14 C 2.848904 2.997883 5.891242 2.441303 3.846266 15 C 3.717720 3.809040 5.631749 2.953807 5.045624 16 C 1.733276 4.215122 7.178959 2.944355 4.279865 17 C 1.718019 6.318483 9.539345 4.985438 5.939631 18 C 2.539618 6.326654 8.790703 4.078123 5.342795 19 C 8.191634 11.531824 12.233435 7.951523 9.113821 20 C 3.986087 7.607007 9.482424 4.744889 6.035343 21 C 4.704327 8.679776 10.820214 6.054668 7.004457 22 C 6.078639 9.902030 11.610927 6.935507 7.902926 23 C 6.760642 10.171887 11.196275 6.737314 7.950857 24 C 6.292521 9.279630 9.909626 5.591470 7.111877 25 C 4.975500 7.966986 8.981551 4.463034 6.105552 26 C 5.265175 2.373900 3.622769 2.358794 2.976344 27 C 6.429376 3.622440 2.346912 2.646274 3.596935 28 C 7.599728 4.074826 1.344865 4.030536 4.596265 29 C 7.843491 3.614762 2.351546 4.944187 5.069168 30 C 6.923738 2.342259 3.608190 4.795849 4.647331 31 C 5.599870 1.354631 4.065336 3.685038 3.638195 32 H 8.069176 6.889214 6.623296 4.774476 3.125357 33 H 6.765661 3.344387 4.896718 4.259883 2.133188 34 H 4.127228 4.781760 5.735784 0.974256 3.238438 35 H 2.848819 2.275476 6.230739 3.357448 4.114862 36 H 2.453913 7.229240 10.618203 6.047987 6.864891 37 H 4.432359 8.683840 11.343198 6.555977 7.250892 38 H 6.777355 10.756354 12.650027 7.952339 8.740628 39 H 7.114993 9.724816 9.754332 5.780499 7.443925 40 H 4.914951 7.361384 7.989640 3.627745 5.629883 41 H 6.571683 4.511215 2.587097 2.247709 3.718846 42 H 8.877665 4.500901 2.596491 5.987608 6.031061 43 H 7.363059 2.555090 4.506521 5.765268 5.380807 44 H 4.130894 2.333207 6.146297 3.360541 2.075383 45 H 3.541865 3.867871 6.737320 2.709471 2.045846 46 H 4.208373 4.652261 5.517081 2.615864 5.169965 47 H 3.467299 4.384676 6.609539 3.938386 5.954724 48 H 4.613216 3.474784 4.914446 3.348082 5.237614 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472969 6.431753 0.000000 9 N 9.128750 11.227070 7.624313 0.000000 10 C 1.320051 1.359440 5.759342 9.917110 0.000000 11 C 2.203405 1.321499 5.649797 11.283566 2.088229 12 C 2.438196 3.602023 3.345498 9.962271 3.474992 13 C 3.300609 4.375965 2.955666 9.967447 4.273123 14 C 4.630470 5.868200 2.474338 10.036652 5.726761 15 C 5.748303 6.878660 3.182323 10.375282 6.761137 16 C 4.756856 6.436702 1.302944 8.885054 6.015733 17 C 6.083478 8.071484 2.305141 7.760275 7.401564 18 C 5.280597 7.384514 1.379647 6.862064 6.587633 19 C 8.206490 10.360729 6.482068 1.159855 9.079955 20 C 5.645238 7.872714 2.463316 5.387470 6.876016 21 C 6.530223 8.781301 3.726329 4.831207 7.723081 22 C 7.237615 9.493052 4.871031 3.508697 8.324721 23 C 7.161679 9.377074 5.079542 2.595298 8.154377 24 C 6.362138 8.529150 4.247541 3.509283 7.352558 25 C 5.552874 7.738002 2.868476 4.832040 6.672987 26 C 3.993375 4.276016 4.420669 11.308412 4.589999 27 C 4.333474 4.331916 5.187556 11.482208 4.665394 28 C 5.395308 4.861636 6.538618 12.796725 5.476395 29 C 6.089143 5.319235 7.208929 13.881711 6.153920 30 C 5.852964 5.269906 6.681985 13.747486 6.096714 31 C 4.873557 4.766923 5.351296 12.526108 5.363468 32 H 2.099289 2.151360 6.393283 9.637209 1.080834 33 H 3.231563 2.148729 6.123928 12.219920 3.147817 34 H 3.266157 5.015237 1.926480 8.129342 4.388808 35 H 5.106424 6.101192 3.316523 10.930763 6.141727 36 H 6.955196 8.969310 3.347914 7.718619 8.262421 37 H 6.895622 9.100981 4.065794 5.634871 8.113696 38 H 8.056075 10.295313 5.827860 3.491289 9.113210 39 H 6.623249 8.677317 4.887660 3.492290 7.491571 40 H 5.165073 7.235426 2.525456 5.645565 6.255703 41 H 4.126203 4.411375 4.937805 10.681241 4.472489 42 H 7.025193 6.026016 8.283640 14.884213 6.961626 43 H 6.652009 5.947297 7.440762 14.657193 6.870188 44 H 3.262612 3.968895 4.036981 10.875183 4.124929 45 H 2.522279 4.196035 2.737369 9.113510 3.755936 46 H 5.645024 6.909834 3.002237 9.651628 6.642898 47 H 6.656205 7.875426 3.486570 10.576371 7.732212 48 H 6.074740 6.861068 4.184845 11.331575 6.938864 11 12 13 14 15 11 C 0.000000 12 C 2.522715 0.000000 13 C 3.345954 1.553555 0.000000 14 C 4.760582 2.549291 1.563840 0.000000 15 C 5.839110 3.921332 2.560259 1.535516 0.000000 16 C 5.442976 2.968025 2.521216 1.506478 2.487523 17 C 7.220669 4.774841 4.810230 3.917146 4.684015 18 C 6.668070 4.355196 4.256245 3.668897 4.359717 19 C 10.329581 8.891783 8.888960 8.909404 9.277212 20 C 7.372026 5.318650 5.261216 4.931406 5.495162 21 C 8.340594 6.338521 6.491887 6.137544 6.787157 22 C 9.211367 7.410099 7.553937 7.334018 7.902600 23 C 9.214810 7.603511 7.587678 7.528120 7.942629 24 C 8.347745 6.779799 6.569713 6.589208 6.879328 25 C 7.383632 5.594614 5.322162 5.229832 5.568229 26 C 3.218307 2.512407 1.526217 2.538097 3.003534 27 C 3.605549 3.567734 2.533145 3.629264 3.682349 28 C 4.237256 4.702507 3.806443 4.778973 4.685027 29 C 4.539683 5.064351 4.351014 5.133807 5.126207 30 C 4.232704 4.383402 3.849071 4.427626 4.658903 31 C 3.575758 3.107889 2.562997 3.125091 3.625096 32 H 3.131873 4.461632 5.200921 6.636304 7.615653 33 H 1.080478 2.854961 3.538750 4.813041 5.838130 34 H 4.374204 2.655158 1.924544 2.488234 3.076048 35 H 4.872965 2.750112 2.166485 1.092115 2.154508 36 H 8.144634 5.732840 5.869250 4.953819 5.683932 37 H 8.578754 6.487809 6.781100 6.303472 7.067108 38 H 10.039020 8.262395 8.510310 8.263406 8.883010 39 H 8.601320 7.243063 6.914441 7.064466 7.216411 40 H 6.851218 5.129161 4.619265 4.608385 4.789558 41 H 3.912394 3.807800 2.725391 3.871174 3.833183 42 H 5.363175 6.108927 5.433868 6.185464 6.094078 43 H 4.887623 5.066478 4.698355 5.102196 5.371937 44 H 2.733847 1.090371 2.190337 2.807999 4.226909 45 H 3.309071 1.090316 2.180518 2.761844 4.198604 46 H 6.023183 4.220463 2.781737 2.169497 1.092031 47 H 6.795344 4.715417 3.510909 2.171545 1.092350 48 H 5.800459 4.242392 2.824842 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734911 6.613676 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716938 3.034781 2.503548 3.719592 1.400245 22 C 5.972918 4.411634 3.775464 2.453552 2.420878 23 C 6.316450 5.202727 4.266777 1.435443 2.792173 24 C 5.538474 4.939343 3.764796 2.453808 2.421005 25 C 4.155858 3.756630 2.486849 3.720129 1.399857 26 C 3.866640 6.243136 5.748636 10.259116 6.749720 27 C 4.882234 7.240978 6.555128 10.498758 7.364317 28 C 6.137908 8.534833 7.909164 11.834636 8.745841 29 C 6.585734 8.991400 8.551432 12.880095 9.539437 30 C 5.874169 8.214069 7.955372 12.694342 9.080013 31 C 4.527762 6.848243 6.598237 11.451560 7.747398 32 H 6.811816 8.020810 7.118470 8.895314 7.198253 33 H 5.697797 7.609150 7.193376 11.234742 8.049615 34 H 2.453234 4.195546 3.175779 7.072213 3.772566 35 H 2.120048 4.267284 4.329110 9.790090 5.699089 36 H 3.489722 1.079778 2.208769 6.611388 2.940053 37 H 4.822892 2.753569 2.729219 4.584751 2.161129 38 H 6.859532 5.077146 4.648624 2.675348 3.403678 39 H 6.179919 5.875685 4.633381 2.675759 3.403975 40 H 3.778626 4.023010 2.686494 4.593628 2.150926 41 H 4.904164 7.143612 6.283709 9.740889 6.905841 42 H 7.650927 10.059211 9.629278 13.898764 10.611342 43 H 6.517749 8.773101 8.654863 13.586052 9.854577 44 H 3.356421 5.095759 4.951319 9.788074 6.059555 45 H 2.579360 3.930743 3.508938 8.030051 4.423316 46 H 2.771823 4.805881 4.202485 8.590632 5.102957 47 H 2.697441 4.501086 4.416731 9.468492 5.611701 48 H 3.440354 5.716497 5.412535 10.249788 6.538545 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426689 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386121 0.000000 26 C 8.005997 9.042604 8.998323 7.905039 6.702828 27 C 8.679137 9.581450 9.338050 8.132270 7.057054 28 C 10.062335 10.964759 10.698586 9.472666 8.421856 29 C 10.818464 11.820574 11.681277 10.510825 9.378518 30 C 10.293852 11.396500 11.419789 10.343438 9.121516 31 C 8.937345 10.064423 10.147881 9.122157 7.867836 32 H 7.956431 8.390014 8.114277 7.365454 6.877216 33 H 9.046799 10.005108 10.067386 9.182583 8.135168 34 H 5.091935 5.978567 5.818517 4.709425 3.527067 35 H 6.793379 8.061475 8.385744 7.534705 6.162452 36 H 2.942625 4.261968 5.272391 5.281481 4.281288 37 H 1.084399 2.133406 3.385694 3.873385 3.401967 38 H 2.146858 1.083863 2.157564 3.408461 3.872989 39 H 3.873195 3.408571 2.157005 1.083981 2.147641 40 H 3.395674 3.872704 3.390760 2.142451 1.083569 41 H 8.239349 9.026735 8.651397 7.392874 6.419496 42 H 11.896469 12.887435 12.720137 11.530041 10.419659 43 H 11.021410 12.176230 12.282879 11.252870 9.998209 44 H 6.996880 8.149229 8.469595 7.717664 6.493494 45 H 5.341643 6.429127 6.724714 6.024328 4.851549 46 H 6.461695 7.448845 7.319231 6.159558 4.928075 47 H 6.817029 7.974597 8.117489 7.144999 5.828634 48 H 7.844162 8.946308 8.938168 7.824776 6.542688 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720508 2.394060 1.384308 32 H 5.560181 5.493279 6.270945 7.038420 7.091792 33 H 3.049539 3.542902 3.917706 3.899491 3.446015 34 H 3.196782 3.609133 4.993479 5.876980 5.634950 35 H 2.758419 4.040122 4.998658 5.055698 4.099468 36 H 7.296781 8.316168 9.604988 10.031184 9.209372 37 H 8.304630 9.118475 10.487289 11.129035 10.480095 38 H 10.013925 10.597582 11.981769 12.807451 12.337657 39 H 8.132129 8.174931 9.462285 10.593251 10.567484 40 H 5.898407 6.137842 7.480916 8.486481 8.320498 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752548 3.992749 4.928284 4.987527 4.058878 45 H 3.461353 4.469156 5.690071 6.121616 5.430933 46 H 3.332392 3.678432 4.770700 5.476158 5.248325 47 H 4.010199 4.743021 5.666769 5.989989 5.425562 48 H 2.668763 3.205886 3.956699 4.270968 3.875658 31 32 33 34 35 31 C 0.000000 32 H 6.400371 0.000000 33 H 2.984001 4.162694 0.000000 34 H 4.434794 5.024625 4.939232 0.000000 35 H 2.823826 7.125651 4.718240 3.491066 0.000000 36 H 7.845895 8.834833 8.538012 5.235766 5.212359 37 H 9.101433 8.414184 9.218506 5.622408 6.806259 38 H 10.990946 9.136461 10.836875 6.999286 8.928252 39 H 9.422663 7.413361 9.462698 4.996028 8.072210 40 H 7.124825 6.524334 7.562893 2.752512 5.623855 41 H 3.367017 5.155040 4.125716 3.169518 4.522618 42 H 3.386795 7.796923 4.661494 6.930390 6.062989 43 H 2.135598 7.884378 3.962081 6.556523 4.572164 44 H 2.821546 5.160971 2.696457 3.633615 2.562781 45 H 4.113804 4.605196 3.796818 2.539773 3.070248 46 H 4.258960 7.389614 6.179867 2.648051 3.061398 47 H 4.432715 8.586352 6.758256 3.889282 2.512527 48 H 3.076795 7.833446 5.640690 3.743046 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336598 0.000000 38 H 4.726905 2.457403 0.000000 39 H 6.291846 4.957325 4.303442 0.000000 40 H 4.747468 4.298084 4.956549 2.472128 0.000000 41 H 8.219348 8.790196 10.065179 7.333045 5.455580 42 H 11.095111 12.212106 13.878818 11.571704 9.507920 43 H 9.719352 11.123953 13.085618 11.529312 9.238717 44 H 5.985854 7.000236 8.945429 8.242360 6.075929 45 H 4.836265 5.447289 7.241141 6.598901 4.561235 46 H 5.816746 6.899182 8.475793 6.380812 4.040722 47 H 5.393059 7.007450 8.908429 7.556013 5.157818 48 H 6.714316 8.125862 9.936814 8.085822 5.700259 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475553 5.984472 4.538681 0.000000 45 H 4.538518 7.176781 6.087469 1.771964 0.000000 46 H 3.518045 6.436042 6.082759 4.762083 4.411235 47 H 4.911896 6.909451 6.005992 4.907007 4.852962 48 H 3.563892 5.172209 4.573857 4.424168 4.756209 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319169 0.0729736 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4786969115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4362407540 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000053 -0.000010 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3004 2533. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2908 1512. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000231 0.000001988 0.000001136 2 9 0.000000299 0.000001846 0.000001302 3 9 -0.000001656 -0.000000446 -0.000000607 4 8 -0.000000516 -0.000000413 -0.000000111 5 7 0.000001650 -0.000000007 -0.000000155 6 7 0.000001696 -0.000001829 -0.000000364 7 7 0.000001648 -0.000001203 -0.000000637 8 7 -0.000000317 0.000000258 0.000000205 9 7 -0.000000226 -0.000003232 -0.000002143 10 6 0.000002180 -0.000001586 -0.000000594 11 6 0.000001946 -0.000000688 0.000000440 12 6 0.000000954 0.000000429 0.000000394 13 6 -0.000000180 0.000000541 0.000000112 14 6 -0.000000545 0.000001144 0.000000621 15 6 -0.000001767 0.000001328 0.000000534 16 6 -0.000000383 0.000001373 0.000000391 17 6 0.000000296 0.000001175 0.000001000 18 6 -0.000000213 0.000000445 0.000000446 19 6 0.000000238 -0.000002519 -0.000001343 20 6 -0.000000115 -0.000000266 -0.000000131 21 6 0.000000613 -0.000000383 -0.000000201 22 6 0.000000401 -0.000001033 -0.000000477 23 6 -0.000000390 -0.000001573 -0.000001011 24 6 -0.000000457 -0.000001790 -0.000001453 25 6 -0.000000654 -0.000000969 -0.000000765 26 6 -0.000000435 0.000000707 0.000000279 27 6 -0.000000871 0.000000080 -0.000000094 28 6 -0.000000747 -0.000000051 -0.000000250 29 6 -0.000000829 0.000000636 0.000000142 30 6 -0.000000477 0.000001467 0.000000850 31 6 0.000000182 0.000001025 0.000000904 32 1 0.000002351 -0.000002393 -0.000000960 33 1 0.000001800 -0.000000001 0.000000496 34 1 -0.000000341 -0.000000304 -0.000000375 35 1 -0.000000169 0.000001771 0.000001090 36 1 0.000000480 0.000001394 0.000000927 37 1 0.000000851 0.000000120 0.000000305 38 1 0.000000882 -0.000001210 -0.000000555 39 1 -0.000000927 -0.000002283 -0.000001641 40 1 -0.000000948 -0.000000968 -0.000000826 41 1 -0.000001135 -0.000000503 -0.000000670 42 1 -0.000001042 0.000000736 0.000000164 43 1 -0.000000133 0.000001881 0.000001124 44 1 0.000001367 0.000000838 0.000000806 45 1 0.000001311 0.000000209 0.000000438 46 1 -0.000002074 0.000000830 0.000000010 47 1 -0.000001925 0.000001956 0.000000740 48 1 -0.000001905 0.000001472 0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003232 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000530 RMS 0.000000149 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 DE= -6.73D-11 DEPred=-1.73D-10 R= 3.88D-01 Trust test= 3.88D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00000 0.00014 0.00051 0.00244 Eigenvalues --- 0.00295 0.00367 0.00514 0.00663 0.00831 Eigenvalues --- 0.01200 0.01238 0.01380 0.01521 0.01643 Eigenvalues --- 0.01662 0.01787 0.01917 0.01956 0.02048 Eigenvalues --- 0.02062 0.02134 0.02159 0.02202 0.02249 Eigenvalues --- 0.02282 0.02317 0.02455 0.02586 0.02767 Eigenvalues --- 0.03002 0.03418 0.03530 0.03707 0.03840 Eigenvalues --- 0.04291 0.04450 0.04769 0.04805 0.05068 Eigenvalues --- 0.05300 0.05502 0.05651 0.05932 0.06534 Eigenvalues --- 0.07660 0.07916 0.08119 0.08356 0.09677 Eigenvalues --- 0.09888 0.11732 0.11820 0.12039 0.13158 Eigenvalues --- 0.13844 0.14330 0.14688 0.14778 0.15065 Eigenvalues --- 0.15296 0.15575 0.15646 0.15854 0.15938 Eigenvalues --- 0.16389 0.16771 0.17302 0.17941 0.18621 Eigenvalues --- 0.18722 0.20000 0.20374 0.20519 0.21904 Eigenvalues --- 0.22021 0.22431 0.22536 0.22892 0.23542 Eigenvalues --- 0.23564 0.24123 0.24892 0.25158 0.25604 Eigenvalues --- 0.26614 0.27429 0.27876 0.28740 0.29350 Eigenvalues --- 0.30160 0.30409 0.31358 0.32037 0.32412 Eigenvalues --- 0.33300 0.33749 0.34047 0.34393 0.34686 Eigenvalues --- 0.34738 0.34932 0.35120 0.35311 0.35442 Eigenvalues --- 0.35552 0.35649 0.35687 0.36064 0.36309 Eigenvalues --- 0.36541 0.36974 0.37047 0.38686 0.39361 Eigenvalues --- 0.40038 0.41162 0.41805 0.41929 0.42636 Eigenvalues --- 0.43206 0.44244 0.44960 0.45551 0.45766 Eigenvalues --- 0.46304 0.46602 0.48329 0.48902 0.50251 Eigenvalues --- 0.51336 0.52238 0.53126 0.56345 0.58342 Eigenvalues --- 0.62426 0.64345 1.24306 Eigenvalue 1 is 4.08D-12 Eigenvector: D65 D66 D67 D76 D63 1 0.27731 0.25664 0.25050 -0.24679 0.24637 D75 D74 D68 D73 D64 1 -0.24260 -0.23006 0.22983 -0.22587 0.22570 Eigenvalue 2 is 2.38D-06 Eigenvector: D15 D16 D14 D18 D19 1 -0.38201 -0.37090 -0.33361 -0.24599 -0.23488 D17 D33 D34 D35 D9 1 -0.19759 0.16389 0.15376 0.15149 0.13247 En-DIIS/RFO-DIIS IScMMF= 0 using points: 212 211 210 209 208 RFO step: Lambda=-1.58306067D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.05504 -0.02620 0.88934 -0.24007 0.43197 Iteration 1 RMS(Cart)= 0.00029592 RMS(Int)= 0.00000001 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 3.27542 0.00000 0.00000 -0.00007 -0.00007 3.27534 R2 3.24659 0.00000 0.00000 -0.00005 -0.00005 3.24653 R3 2.55988 0.00000 0.00000 -0.00003 -0.00002 2.55986 R4 2.54143 0.00000 0.00000 0.00003 0.00003 2.54146 R5 2.65403 0.00000 0.00000 -0.00001 -0.00001 2.65402 R6 1.84108 0.00000 0.00000 0.00002 0.00002 1.84110 R7 2.55558 0.00000 0.00000 -0.00004 -0.00004 2.55554 R8 2.54015 0.00000 0.00000 0.00001 0.00001 2.54016 R9 2.73565 0.00000 0.00000 0.00001 0.00001 2.73566 R10 2.49454 0.00000 0.00000 -0.00001 -0.00001 2.49453 R11 2.56897 0.00000 0.00000 -0.00006 -0.00006 2.56891 R12 2.49727 0.00000 0.00000 0.00005 0.00005 2.49732 R13 2.46221 0.00000 0.00000 0.00001 0.00001 2.46222 R14 2.60716 0.00000 0.00000 0.00001 0.00001 2.60717 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04247 R17 2.04181 0.00000 0.00000 0.00002 0.00002 2.04182 R18 2.93579 0.00000 0.00000 0.00002 0.00002 2.93582 R19 2.06050 0.00000 0.00000 0.00001 0.00001 2.06051 R20 2.06040 0.00000 0.00000 0.00001 0.00001 2.06041 R21 2.95523 0.00000 0.00000 -0.00003 -0.00003 2.95520 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00002 0.00002 2.90173 R24 2.84683 0.00000 0.00000 -0.00004 -0.00004 2.84680 R25 2.06380 0.00000 0.00000 0.00002 0.00002 2.06382 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00002 0.00002 2.06426 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 -0.00001 -0.00001 2.04047 R31 2.78674 0.00000 0.00000 -0.00003 -0.00003 2.78671 R32 2.71259 0.00000 0.00000 -0.00004 -0.00004 2.71256 R33 2.64608 0.00000 0.00000 -0.00002 -0.00002 2.64606 R34 2.64535 0.00000 0.00000 -0.00003 -0.00003 2.64532 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61839 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64399 0.00000 0.00000 -0.00003 -0.00003 2.64396 R40 2.61939 0.00000 0.00000 -0.00001 -0.00001 2.61938 R41 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04842 R42 2.04765 0.00000 0.00000 0.00001 0.00001 2.04766 R43 2.63380 0.00000 0.00000 -0.00001 -0.00001 2.63379 R44 2.63594 0.00000 0.00000 0.00003 0.00003 2.63597 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61718 0.00000 0.00000 -0.00001 -0.00001 2.61717 R48 2.62746 0.00000 0.00000 0.00001 0.00001 2.62748 R49 2.04688 0.00000 0.00000 -0.00001 -0.00001 2.04687 R50 2.61596 0.00000 0.00000 -0.00001 -0.00001 2.61595 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00001 0.00001 1.56333 A2 1.86067 0.00000 0.00000 -0.00003 -0.00003 1.86064 A3 1.91279 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11294 0.00000 0.00000 0.00002 0.00002 2.11296 A5 2.25557 0.00000 0.00000 -0.00001 -0.00001 2.25556 A6 1.78837 0.00000 0.00000 0.00004 0.00004 1.78840 A7 1.78571 0.00000 0.00000 0.00002 0.00002 1.78574 A8 1.95768 0.00000 0.00000 -0.00004 -0.00004 1.95763 A9 2.00895 0.00000 0.00000 -0.00002 -0.00002 2.00893 A10 2.12276 0.00000 0.00000 0.00001 0.00001 2.12277 A11 2.15145 0.00000 0.00000 0.00001 0.00001 2.15146 A12 1.92894 0.00000 0.00000 -0.00003 -0.00003 1.92890 A13 2.14437 0.00000 0.00000 0.00003 0.00003 2.14440 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95449 A16 1.90068 0.00000 0.00000 -0.00005 -0.00005 1.90063 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86024 A18 1.93132 0.00000 0.00000 0.00002 0.00002 1.93134 A19 1.91787 0.00000 0.00000 0.00002 0.00002 1.91789 A20 1.89710 0.00000 0.00000 0.00002 0.00002 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0.00735 D86 3.13920 0.00000 0.00000 0.00002 0.00002 3.13922 D87 -3.11601 0.00000 0.00000 0.00001 0.00001 -3.11601 D88 0.01591 0.00000 0.00000 -0.00004 -0.00004 0.01587 D89 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 0.00004 0.00004 0.00609 D92 -3.13153 0.00000 0.00000 0.00005 0.00005 -3.13148 D93 3.14159 0.00000 0.00000 -0.00005 -0.00005 3.14153 D94 0.00315 0.00000 0.00000 -0.00002 -0.00002 0.00313 D95 -0.00403 0.00000 0.00000 -0.00006 -0.00006 -0.00409 D96 3.14073 0.00000 0.00000 -0.00002 -0.00002 3.14070 D97 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00003 D98 -3.13508 0.00000 0.00000 -0.00006 -0.00006 -3.13515 D99 3.13841 0.00000 0.00000 0.00001 0.00001 3.13843 D100 0.00334 0.00000 0.00000 -0.00010 -0.00010 0.00325 D101 -3.10964 0.00000 0.00000 0.00006 0.00006 -3.10958 D102 0.02718 0.00000 0.00000 -0.00003 -0.00003 0.02716 D103 0.00175 0.00000 0.00000 0.00004 0.00004 0.00179 D104 3.13857 0.00000 0.00000 -0.00004 -0.00004 3.13853 D105 -0.02217 0.00000 0.00000 -0.00001 -0.00001 -0.02218 D106 3.10869 0.00000 0.00000 -0.00004 -0.00004 3.10866 D107 -3.13280 0.00000 0.00000 0.00000 0.00001 -3.13279 D108 -0.00194 0.00000 0.00000 -0.00002 -0.00002 -0.00195 D109 3.13918 0.00000 0.00000 -0.00010 -0.00010 3.13908 D110 -0.00042 0.00000 0.00000 0.00001 0.00001 -0.00041 D111 0.00240 0.00000 0.00000 -0.00001 -0.00001 0.00238 D112 -3.13721 0.00000 0.00000 0.00010 0.00010 -3.13711 D113 -3.14043 0.00000 0.00000 0.00002 0.00002 -3.14041 D114 0.00061 0.00000 0.00000 0.00008 0.00008 0.00069 D115 -0.00083 0.00000 0.00000 -0.00009 -0.00009 -0.00093 D116 3.14021 0.00000 0.00000 -0.00003 -0.00003 3.14018 D117 0.00069 0.00000 0.00000 0.00012 0.00011 0.00080 D118 3.14116 0.00000 0.00000 0.00006 0.00006 3.14122 D119 -3.14035 0.00000 0.00000 0.00005 0.00005 -3.14030 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 -0.00009 -0.00009 3.13168 D122 0.00072 0.00000 0.00000 -0.00007 -0.00007 0.00065 D123 -0.00873 0.00000 0.00000 -0.00003 -0.00003 -0.00876 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001473 0.000006 NO RMS Displacement 0.000296 0.000004 NO Predicted change in Energy=-1.162011D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992752 7.927983 6.677322 2 9 0 -2.007172 10.812196 2.835650 3 9 0 2.411991 9.469660 -0.000122 4 8 0 1.073122 8.393599 4.471167 5 7 0 1.117181 11.169802 5.084360 6 7 0 2.151630 10.906832 5.914759 7 7 0 2.699564 12.550975 4.462280 8 7 0 -0.511306 7.358206 6.486236 9 7 0 3.789518 4.281206 11.978447 10 6 0 3.071383 11.759568 5.503154 11 6 0 1.464017 12.145334 4.227094 12 6 0 -0.104900 10.396178 5.145285 13 6 0 -0.064437 9.169030 4.193423 14 6 0 -1.365074 8.319357 4.372170 15 6 0 -1.373454 7.104040 3.433669 16 6 0 -1.499301 7.859370 5.800391 17 6 0 -2.209132 7.236034 8.040642 18 6 0 -0.890860 7.007279 7.765388 19 6 0 2.997605 4.743731 11.268371 20 6 0 0.109720 6.429040 8.681416 21 6 0 -0.108362 6.398536 10.064230 22 6 0 0.832755 5.843483 10.916336 23 6 0 2.017373 5.315888 10.389610 24 6 0 2.251151 5.348724 9.010548 25 6 0 1.300555 5.902539 8.167351 26 6 0 0.062396 9.652353 2.751328 27 6 0 1.187930 9.325479 1.997110 28 6 0 1.313167 9.799736 0.701548 29 6 0 0.352826 10.600310 0.105812 30 6 0 -0.775773 10.932486 0.846851 31 6 0 -0.899409 10.457655 2.141280 32 1 0 4.042411 11.817000 5.974322 33 1 0 0.794614 12.524590 3.468467 34 1 0 0.904959 7.946768 5.320437 35 1 0 -2.219723 8.956859 4.135732 36 1 0 -2.757636 7.022585 8.945900 37 1 0 -1.011475 6.825795 10.485843 38 1 0 0.658161 5.825326 11.985892 39 1 0 3.169820 4.940151 8.605428 40 1 0 1.475429 5.924330 7.098202 41 1 0 1.961322 8.705574 2.430148 42 1 0 0.485329 10.953895 -0.909398 43 1 0 -1.559145 11.555700 0.432534 44 1 0 -0.946269 11.045159 4.900666 45 1 0 -0.210221 10.061508 6.177612 46 1 0 -0.494264 6.482209 3.615007 47 1 0 -2.270050 6.502627 3.600004 48 1 0 -1.364575 7.426319 2.390055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903927 0.000000 3 F 8.727902 5.419687 0.000000 4 O 4.649220 4.244141 4.789875 0.000000 5 N 5.471606 3.866027 5.515340 2.843457 0.000000 6 N 5.993306 5.175471 6.092542 3.092487 1.352331 7 N 7.660348 5.274717 5.430491 4.464210 2.190561 8 N 2.553181 5.243514 7.421371 2.764589 4.375556 9 N 9.348801 12.643028 13.126452 8.980526 10.105571 10 C 7.268662 5.814191 5.997043 4.048184 2.083775 11 C 6.607001 3.970205 5.091880 3.779931 1.344196 12 C 4.096195 3.020947 5.802447 2.419192 1.447650 13 C 4.035465 2.884053 4.879436 1.404448 2.488590 14 C 2.848900 2.997904 5.891210 2.441334 3.846276 15 C 3.717834 3.809153 5.631756 2.953827 5.045638 16 C 1.733237 4.215068 7.178941 2.944418 4.279911 17 C 1.717991 6.318359 9.539275 4.985409 5.939570 18 C 2.539593 6.326599 8.790637 4.078113 5.342914 19 C 8.191554 11.531905 12.233408 7.951551 9.114404 20 C 3.986045 7.606988 9.482349 4.744875 6.035612 21 C 4.704258 8.679759 10.820127 6.054629 7.004715 22 C 6.078559 9.902059 11.610866 6.935494 7.903323 23 C 6.760582 10.171955 11.196253 6.737351 7.951373 24 C 6.292458 9.279666 9.909600 5.591512 7.112369 25 C 4.975449 7.966983 8.981495 4.463058 6.105941 26 C 5.265056 2.373912 3.622768 2.358786 2.976284 27 C 6.429268 3.622451 2.346923 2.646231 3.596894 28 C 7.599623 4.074815 1.344882 4.030492 4.596143 29 C 7.843403 3.614762 2.351542 4.944160 5.068974 30 C 6.923614 2.342250 3.608193 4.795833 4.647158 31 C 5.599733 1.354618 4.065354 3.685047 3.638064 32 H 8.069212 6.889002 6.622859 4.774498 3.125359 33 H 6.765330 3.344063 4.896899 4.260054 2.133217 34 H 4.127183 4.781772 5.735738 0.974267 3.238629 35 H 2.848832 2.275448 6.230653 3.357470 4.114845 36 H 2.453868 7.229073 10.618123 6.047944 6.864773 37 H 4.432279 8.683792 11.343086 6.555904 7.251040 38 H 6.777259 10.756384 12.649966 7.952316 8.741011 39 H 7.114915 9.724838 9.754294 5.780533 7.444447 40 H 4.914916 7.361323 7.989538 3.627734 5.630175 41 H 6.571604 4.511234 2.587111 2.247662 3.718849 42 H 8.877585 4.500892 2.596490 5.987577 6.030836 43 H 7.362944 2.555092 4.506515 5.765263 5.380625 44 H 4.130543 2.333254 6.146368 3.360532 2.075357 45 H 3.541767 3.867981 6.737261 2.709399 2.045853 46 H 4.208382 4.652427 5.517277 2.615936 5.170037 47 H 3.467538 4.384715 6.609516 3.938464 5.954760 48 H 4.613381 3.475004 4.914330 3.347988 5.237563 6 7 8 9 10 6 N 0.000000 7 N 2.261224 0.000000 8 N 4.473317 6.432024 0.000000 9 N 9.129617 11.228083 7.624263 0.000000 10 C 1.320046 1.359409 5.759696 9.918217 0.000000 11 C 2.203386 1.321527 5.649975 11.284322 2.088246 12 C 2.438194 3.602037 3.345532 9.962503 3.475008 13 C 3.300592 4.376018 2.955633 9.967466 4.273131 14 C 4.630531 5.868219 2.474268 10.036529 5.726808 15 C 5.748326 6.878707 3.182147 10.374868 6.761160 16 C 4.757037 6.436782 1.302951 8.885000 6.015899 17 C 6.083616 8.071467 2.305151 7.760226 7.401692 18 C 5.280917 7.384730 1.379653 6.862017 6.587968 19 C 8.207353 10.361696 6.482033 1.159855 9.081031 20 C 5.645743 7.873150 2.463299 5.387440 6.876578 21 C 6.530728 8.781731 3.726308 4.831230 7.723655 22 C 7.238281 9.493696 4.871004 3.508737 8.325506 23 C 7.162470 9.377906 5.079529 2.595277 8.155330 24 C 6.362891 8.529961 4.247510 3.509215 7.353470 25 C 5.553508 7.738636 2.868441 4.831988 6.673722 26 C 3.993233 4.275982 4.420609 11.308421 4.589870 27 C 4.333286 4.331966 5.187467 11.482162 4.665247 28 C 5.395020 4.861534 6.538530 12.796676 5.476101 29 C 6.088802 5.318937 7.208867 13.881692 6.153514 30 C 5.852694 5.269611 6.681922 13.747502 6.096379 31 C 4.873370 4.766722 5.351247 12.526149 5.363242 32 H 2.099287 2.151332 6.393688 9.638551 1.080830 33 H 3.231560 2.148766 6.124041 12.220580 3.147839 34 H 3.266403 5.015552 1.926473 8.129337 4.389103 35 H 5.106473 6.101122 3.316512 10.930731 6.141729 36 H 6.955292 8.969224 3.347923 7.718596 8.262504 37 H 6.896007 9.101253 4.065770 5.634921 8.114125 38 H 8.056725 10.295942 5.827829 3.491384 9.113987 39 H 6.624024 8.678217 4.887602 3.492204 7.492545 40 H 5.165570 7.235953 2.525395 5.645499 6.256297 41 H 4.126047 4.411539 4.937726 10.681167 4.472414 42 H 7.024805 6.025647 8.283577 14.884185 6.961150 43 H 6.651742 5.946935 7.440714 14.657236 6.869829 44 H 3.262591 3.968850 4.036935 10.875372 4.124913 45 H 2.522302 4.196029 2.737470 9.113697 3.755959 46 H 5.645078 6.910017 3.001935 9.651027 6.643001 47 H 6.656303 7.875475 3.486478 10.575981 7.732291 48 H 6.074637 6.861009 4.184663 11.331093 6.938744 11 12 13 14 15 11 C 0.000000 12 C 2.522721 0.000000 13 C 3.345996 1.553566 0.000000 14 C 4.760557 2.549299 1.563826 0.000000 15 C 5.839127 3.921355 2.560261 1.535529 0.000000 16 C 5.442977 2.967980 2.521188 1.506459 2.487516 17 C 7.220554 4.774662 4.810123 3.917105 4.684013 18 C 6.668176 4.355147 4.256181 3.668836 4.359593 19 C 10.330304 8.892012 8.888996 8.909302 9.276840 20 C 7.372321 5.318691 5.261175 4.931320 5.494932 21 C 8.340876 6.338546 6.491836 6.137460 6.786937 22 C 9.211828 7.410213 7.553925 7.333929 7.902320 23 C 9.215429 7.603705 7.587712 7.528038 7.942311 24 C 8.348348 6.779972 6.569732 6.589104 6.878988 25 C 7.384093 5.594728 5.322149 5.229721 5.567914 26 C 3.218288 2.512428 1.526213 2.538046 3.003523 27 C 3.605639 3.567746 2.533119 3.629191 3.682279 28 C 4.237222 4.702494 3.806412 4.778908 4.684996 29 C 4.539472 5.064333 4.351004 5.133784 5.126263 30 C 4.232458 4.383404 3.849067 4.427594 4.658953 31 C 3.575564 3.107904 2.563011 3.125065 3.625151 32 H 3.131888 4.461640 5.200918 6.636362 7.615675 33 H 1.080487 2.854993 3.538830 4.812995 5.838158 34 H 4.374460 2.655203 1.924529 2.488189 3.075914 35 H 4.872849 2.750147 2.166473 1.092125 2.154530 36 H 8.144448 5.732609 5.869121 4.953772 5.683950 37 H 8.578898 6.487763 6.781016 6.303392 7.066937 38 H 10.039465 8.262497 8.510292 8.263318 8.882741 39 H 8.601989 7.243245 6.914450 7.064330 7.216012 40 H 6.851589 5.129205 4.619199 4.608238 4.789222 41 H 3.912579 3.807805 2.725367 3.871114 3.833105 42 H 5.362919 6.108895 5.433854 6.185446 6.094152 43 H 4.887317 5.066492 4.698365 5.102187 5.372018 44 H 2.733782 1.090375 2.190361 2.807971 4.226935 45 H 3.309067 1.090320 2.180545 2.761955 4.198684 46 H 6.023329 4.220486 2.781784 2.169498 1.092031 47 H 6.795339 4.715453 3.510923 2.171573 1.092360 48 H 5.800409 4.242421 2.824808 2.174006 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431282 0.000000 18 C 2.226538 1.365992 0.000000 19 C 7.734867 6.613616 5.702166 0.000000 20 C 3.596540 2.537500 1.474662 4.227586 0.000000 21 C 4.716891 3.034723 2.503506 3.719593 1.400237 22 C 5.972870 4.411563 3.775413 2.453561 2.420852 23 C 6.316425 5.202687 4.266751 1.435423 2.792163 24 C 5.538442 4.939310 3.764766 2.453767 2.420978 25 C 4.155824 3.756617 2.486830 3.720099 1.399841 26 C 3.866584 6.243019 5.748558 10.259144 6.749662 27 C 4.882175 7.240863 6.555033 10.498744 7.364228 28 C 6.137849 8.534721 7.909069 11.834621 8.745751 29 C 6.585693 8.991302 8.551358 12.880104 9.539370 30 C 5.874104 8.213946 7.955290 12.694374 9.079952 31 C 4.527698 6.848116 6.598163 11.451612 7.747352 32 H 6.812023 8.021017 7.118883 8.896612 7.198926 33 H 5.697736 7.608949 7.193405 11.235365 8.049823 34 H 2.453255 4.195501 3.175751 7.072237 3.772544 35 H 2.120043 4.267280 4.329104 9.790071 5.699072 36 H 3.489677 1.079773 2.208777 6.611342 2.940064 37 H 4.822832 2.753486 2.729168 4.584765 2.161122 38 H 6.859475 5.077052 4.648562 2.675385 3.403648 39 H 6.179867 5.875643 4.633336 2.675725 3.403935 40 H 3.778585 4.023028 2.686492 4.593598 2.150921 41 H 4.904132 7.143520 6.283624 9.740855 6.905750 42 H 7.650889 10.059116 9.629204 13.898766 10.611273 43 H 6.517694 8.772988 8.654796 13.586105 9.854533 44 H 3.356277 5.095459 4.951179 9.788248 6.059517 45 H 2.579424 3.930627 3.508933 8.030238 4.423372 46 H 2.771746 4.805754 4.202220 8.590077 5.102561 47 H 2.697501 4.501207 4.416703 9.468144 5.611548 48 H 3.440360 5.716522 5.412413 10.249360 6.538298 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407644 1.399685 0.000000 24 C 2.789203 2.426657 1.399122 0.000000 25 C 2.414376 2.789130 2.407576 1.386119 0.000000 26 C 8.005936 9.042583 8.998346 7.905043 6.702794 27 C 8.679043 9.581391 9.338033 8.132241 7.056988 28 C 10.062241 10.964699 10.698567 9.472634 8.421788 29 C 10.818395 11.820540 11.681281 10.510809 9.378467 30 C 10.293794 11.396484 11.419811 10.343433 9.121470 31 C 8.937300 10.064422 10.147923 9.122173 7.867811 32 H 7.957136 8.390965 8.115418 7.366538 6.878081 33 H 9.046988 10.005469 10.067907 9.183094 8.135543 34 H 5.091897 5.978554 5.818549 4.709457 3.527079 35 H 6.793375 8.061472 8.385741 7.534666 6.162401 36 H 2.942575 4.261901 5.272364 5.281471 4.281303 37 H 1.084399 2.133412 3.385705 3.873365 3.401954 38 H 2.146838 1.083865 2.157569 3.408436 3.872969 39 H 3.873173 3.408545 2.156993 1.083978 2.147615 40 H 3.395672 3.872689 3.390763 2.142460 1.083575 41 H 8.239248 9.026661 8.651367 7.392842 6.419432 42 H 11.896397 12.887397 12.720136 11.530021 10.419604 43 H 11.021373 12.176236 12.282919 11.252877 9.998175 44 H 6.996826 8.149273 8.469724 7.717772 6.493535 45 H 5.341678 6.429233 6.724880 6.024467 4.851652 46 H 6.461299 7.448380 7.318734 6.159055 4.927598 47 H 6.816886 7.974370 8.117210 7.144700 5.828377 48 H 7.843938 8.946011 8.937806 7.824373 6.542322 26 27 28 29 30 26 C 0.000000 27 C 1.393742 0.000000 28 C 2.405773 1.385310 0.000000 29 C 2.825195 2.428909 1.384946 0.000000 30 C 2.443010 2.785981 2.380736 1.390401 0.000000 31 C 1.394897 2.378989 2.720510 2.394070 1.384304 32 H 5.560028 5.493083 6.270588 7.037953 7.091419 33 H 3.049619 3.543148 3.917852 3.899420 3.445835 34 H 3.196757 3.609075 4.993421 5.876942 5.634921 35 H 2.758325 4.040011 4.998537 5.055610 4.099370 36 H 7.296642 8.316039 9.604860 10.031064 9.209218 37 H 8.304538 9.118354 10.487168 11.128940 10.480011 38 H 10.013903 10.597523 11.981710 12.807420 12.337645 39 H 8.132122 8.174892 9.462242 10.593220 10.567463 40 H 5.898316 6.137720 7.480794 8.486373 8.320392 41 H 2.146035 1.081638 2.146009 3.402914 3.867512 42 H 3.908170 3.404875 2.147684 1.083158 2.162232 43 H 3.410122 3.868876 3.377270 2.162210 1.083387 44 H 2.752629 3.992836 4.928359 4.987601 4.058963 45 H 3.461380 4.469135 5.690036 6.121608 5.430973 46 H 3.332511 3.678526 4.770853 5.476383 5.248514 47 H 4.010153 4.742931 5.666694 5.989980 5.425529 48 H 2.668707 3.205698 3.956573 4.271001 3.875742 31 32 33 34 35 31 C 0.000000 32 H 6.400126 0.000000 33 H 2.983850 4.162713 0.000000 34 H 4.434787 5.024925 4.939476 0.000000 35 H 2.823731 7.125668 4.718070 3.491053 0.000000 36 H 7.845736 8.835006 8.537729 5.235714 5.212340 37 H 9.101356 8.414731 9.218557 5.622341 6.806262 38 H 10.990945 9.137411 10.837218 6.999266 8.928255 39 H 9.422668 7.414525 9.463281 4.996049 8.072131 40 H 7.124743 6.525034 7.563195 2.752479 5.623754 41 H 3.367048 5.154908 4.126039 3.169457 4.522532 42 H 3.386796 7.796370 4.661377 6.930349 6.062903 43 H 2.135596 7.883979 3.961795 6.556508 4.572091 44 H 2.821625 5.160950 2.696403 3.633632 2.562773 45 H 4.113866 4.605210 3.796833 2.539783 3.070444 46 H 4.259130 7.389708 6.180053 2.647876 3.061414 47 H 4.432694 8.586449 6.758218 3.889231 2.512527 48 H 3.076893 7.833298 5.640695 3.742832 2.474110 36 37 38 39 40 36 H 0.000000 37 H 2.336499 0.000000 38 H 4.726801 2.457391 0.000000 39 H 6.291835 4.957302 4.303430 0.000000 40 H 4.747525 4.298074 4.956536 2.472104 0.000000 41 H 8.219248 8.790068 10.065103 7.333004 5.455468 42 H 11.094995 12.212008 13.878782 11.571668 9.507811 43 H 9.719204 11.123891 13.085630 11.529301 9.238620 44 H 5.985488 7.000106 8.945461 8.242486 6.075909 45 H 4.836092 5.447265 7.241232 6.599034 4.561265 46 H 5.816638 6.898836 8.475334 6.380262 4.040243 47 H 5.393209 7.007369 8.908214 7.555645 5.157560 48 H 6.714367 8.125706 9.936535 8.085334 5.699846 41 42 43 44 45 41 H 0.000000 42 H 4.287898 0.000000 43 H 4.950492 2.518496 0.000000 44 H 4.475623 5.984534 4.538775 0.000000 45 H 4.538463 7.176758 6.087539 1.771984 0.000000 46 H 3.518116 6.436289 6.082962 4.762115 4.411236 47 H 4.911827 6.909458 6.005980 4.907006 4.853101 48 H 3.563663 5.172265 4.574007 4.424269 4.756295 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774625 1.771177 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319222 0.0729709 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4861592121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4437025565 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000364 0.000108 -0.000115 Rot= 1.000000 -0.000003 -0.000003 0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2803 2684. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728021 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000015667 0.000011934 -0.000003893 2 9 -0.000006045 0.000002489 0.000005783 3 9 -0.000011239 -0.000001553 0.000004801 4 8 -0.000007832 -0.000014002 0.000011581 5 7 -0.000000609 0.000009499 -0.000012451 6 7 0.000007489 -0.000025838 0.000017951 7 7 -0.000022230 0.000002404 -0.000036438 8 7 -0.000014318 -0.000000078 0.000012337 9 7 -0.000001338 -0.000004903 0.000000361 10 6 -0.000006010 0.000001545 0.000012386 11 6 0.000023298 0.000007970 0.000011023 12 6 0.000001368 0.000005264 -0.000005699 13 6 0.000001348 0.000013270 -0.000000111 14 6 -0.000014186 -0.000000197 -0.000008209 15 6 -0.000004476 0.000000444 0.000004167 16 6 0.000020257 -0.000005366 -0.000008332 17 6 0.000004658 -0.000003640 0.000006228 18 6 0.000003576 0.000002175 -0.000009105 19 6 0.000010656 -0.000003774 0.000005057 20 6 -0.000008097 0.000006803 0.000001725 21 6 0.000001404 -0.000008610 0.000002616 22 6 0.000000017 0.000003365 0.000014032 23 6 -0.000013580 0.000002941 -0.000001203 24 6 0.000004752 -0.000007822 -0.000017582 25 6 0.000008595 0.000004823 -0.000006599 26 6 -0.000006338 0.000007676 0.000000829 27 6 -0.000000857 0.000006008 -0.000003509 28 6 0.000018288 0.000004384 -0.000008105 29 6 -0.000011781 -0.000006711 0.000004979 30 6 0.000002786 0.000007342 -0.000003692 31 6 0.000017440 -0.000009968 0.000000215 32 1 0.000005315 -0.000003247 0.000000805 33 1 0.000005896 -0.000002079 0.000006219 34 1 0.000004217 0.000003640 -0.000007977 35 1 0.000005355 -0.000001893 0.000000937 36 1 0.000000268 -0.000001614 0.000004575 37 1 0.000001912 -0.000000006 0.000001784 38 1 0.000002280 -0.000003233 -0.000001133 39 1 0.000002765 -0.000003565 -0.000000690 40 1 -0.000003538 -0.000005770 0.000004077 41 1 -0.000004460 -0.000000194 -0.000002560 42 1 0.000000284 0.000000836 -0.000001647 43 1 -0.000000105 0.000002776 0.000002142 44 1 0.000000264 -0.000003116 0.000002445 45 1 -0.000000039 -0.000000751 -0.000002999 46 1 -0.000002023 0.000000677 -0.000001043 47 1 0.000002726 0.000006839 0.000001308 48 1 -0.000002446 0.000002824 0.000002613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036438 RMS 0.000008225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000028674 RMS 0.000004839 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 DE= 1.36D-08 DEPred=-1.16D-10 R=-1.17D+02 Trust test=-1.17D+02 RLast= 1.02D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00000 0.00046 0.00156 0.00299 Eigenvalues --- 0.00416 0.00499 0.00655 0.00726 0.00821 Eigenvalues --- 0.00941 0.01232 0.01451 0.01565 0.01580 Eigenvalues --- 0.01683 0.01768 0.01898 0.01961 0.02007 Eigenvalues --- 0.02021 0.02075 0.02124 0.02178 0.02223 Eigenvalues --- 0.02268 0.02326 0.02406 0.02560 0.02641 Eigenvalues --- 0.02645 0.02916 0.03318 0.03571 0.03736 Eigenvalues --- 0.03892 0.04459 0.04705 0.04887 0.05121 Eigenvalues --- 0.05209 0.05301 0.05537 0.05990 0.06580 Eigenvalues --- 0.06629 0.07150 0.07696 0.08230 0.09309 Eigenvalues --- 0.10737 0.11097 0.11880 0.12161 0.13384 Eigenvalues --- 0.13766 0.13998 0.14579 0.14675 0.14887 Eigenvalues --- 0.15313 0.15365 0.15524 0.15850 0.15861 Eigenvalues --- 0.15942 0.16505 0.16737 0.17594 0.17980 Eigenvalues --- 0.19142 0.19944 0.20671 0.20794 0.21123 Eigenvalues --- 0.21800 0.22066 0.22155 0.22845 0.23175 Eigenvalues --- 0.23335 0.23815 0.24499 0.25496 0.25817 Eigenvalues --- 0.25980 0.26578 0.27312 0.27633 0.28526 Eigenvalues --- 0.29885 0.30934 0.31419 0.32049 0.32637 Eigenvalues --- 0.33182 0.33551 0.33914 0.34126 0.34381 Eigenvalues --- 0.34689 0.34764 0.35002 0.35031 0.35357 Eigenvalues --- 0.35559 0.35599 0.35657 0.35826 0.36092 Eigenvalues --- 0.36250 0.36515 0.37319 0.37770 0.38258 Eigenvalues --- 0.38618 0.39888 0.41000 0.42079 0.42534 Eigenvalues --- 0.43655 0.44016 0.44218 0.44930 0.45513 Eigenvalues --- 0.45789 0.46633 0.48280 0.48756 0.49368 Eigenvalues --- 0.49968 0.50483 0.52374 0.53628 0.58474 Eigenvalues --- 0.59956 0.65143 1.22834 Eigenvalue 1 is 1.04D-11 Eigenvector: D65 D76 D66 D75 D67 1 0.26745 -0.25276 0.24747 -0.24632 0.24113 D63 D68 D74 D64 D73 1 0.23418 0.22115 -0.21711 0.21420 -0.21067 Eigenvalue 2 is 3.13D-06 Eigenvector: D15 D16 D14 D18 D19 1 -0.37500 -0.35707 -0.31629 -0.24858 -0.23065 D17 D33 D35 D34 D36 1 -0.18987 0.15600 0.14737 0.14674 0.12715 En-DIIS/RFO-DIIS IScMMF= 0 using points: 213 212 211 210 209 RFO step: Lambda=-1.06206271D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00788 -0.09285 0.19043 0.51971 0.37484 Iteration 1 RMS(Cart)= 0.00045110 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27534 0.00001 0.00008 -0.00003 0.00004 3.27539 R2 3.24653 0.00002 0.00005 0.00001 0.00007 3.24660 R3 2.55986 0.00001 0.00002 0.00002 0.00005 2.55990 R4 2.54146 -0.00001 -0.00003 0.00000 -0.00003 2.54142 R5 2.65402 0.00000 0.00001 0.00001 0.00002 2.65404 R6 1.84110 -0.00001 -0.00002 0.00002 0.00000 1.84110 R7 2.55554 0.00001 0.00004 0.00000 0.00004 2.55558 R8 2.54016 0.00000 -0.00001 -0.00002 -0.00003 2.54013 R9 2.73566 0.00000 -0.00001 0.00002 0.00001 2.73567 R10 2.49453 0.00001 0.00001 0.00000 0.00002 2.49454 R11 2.56891 0.00002 0.00006 0.00000 0.00006 2.56897 R12 2.49732 -0.00003 -0.00005 0.00000 -0.00005 2.49727 R13 2.46222 0.00000 -0.00001 0.00001 -0.00001 2.46221 R14 2.60717 0.00000 -0.00001 -0.00001 -0.00002 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04247 0.00000 0.00001 0.00000 0.00000 2.04248 R17 2.04182 -0.00001 -0.00002 0.00002 0.00000 2.04183 R18 2.93582 -0.00001 -0.00002 0.00002 0.00000 2.93581 R19 2.06051 0.00000 -0.00001 0.00000 -0.00001 2.06050 R20 2.06041 0.00000 -0.00001 0.00000 -0.00001 2.06040 R21 2.95520 0.00001 0.00003 -0.00003 0.00000 2.95520 R22 2.88413 0.00001 0.00001 -0.00001 -0.00001 2.88412 R23 2.90173 -0.00001 -0.00003 0.00001 -0.00002 2.90171 R24 2.84680 0.00001 0.00004 -0.00003 0.00000 2.84680 R25 2.06382 -0.00001 -0.00002 0.00000 -0.00002 2.06380 R26 2.06364 0.00000 0.00000 -0.00001 -0.00001 2.06363 R27 2.06426 -0.00001 -0.00002 -0.00001 -0.00002 2.06424 R28 2.06411 0.00000 0.00000 0.00001 0.00000 2.06411 R29 2.58135 0.00000 0.00000 -0.00002 -0.00002 2.58133 R30 2.04047 0.00000 0.00001 -0.00001 0.00000 2.04047 R31 2.78671 0.00001 0.00003 -0.00002 0.00002 2.78672 R32 2.71256 0.00001 0.00004 0.00000 0.00004 2.71259 R33 2.64606 0.00001 0.00002 -0.00002 0.00000 2.64606 R34 2.64532 0.00001 0.00003 0.00000 0.00003 2.64534 R35 2.61839 0.00001 0.00001 0.00001 0.00002 2.61842 R36 2.04922 0.00000 0.00000 0.00001 0.00001 2.04923 R37 2.64502 0.00000 0.00000 -0.00001 -0.00001 2.64501 R38 2.04821 0.00000 0.00000 0.00000 -0.00001 2.04820 R39 2.64396 0.00001 0.00003 0.00001 0.00004 2.64400 R40 2.61938 0.00001 0.00001 0.00000 0.00001 2.61939 R41 2.04842 0.00000 0.00001 0.00000 0.00001 2.04843 R42 2.04766 -0.00001 -0.00001 0.00001 -0.00001 2.04766 R43 2.63379 0.00000 0.00001 0.00003 0.00004 2.63383 R44 2.63597 -0.00001 -0.00003 0.00000 -0.00003 2.63594 R45 2.61786 0.00000 0.00000 -0.00001 -0.00001 2.61785 R46 2.04400 0.00000 -0.00001 -0.00001 -0.00001 2.04399 R47 2.61717 0.00000 0.00001 0.00001 0.00001 2.61718 R48 2.62748 0.00000 -0.00001 0.00001 -0.00001 2.62747 R49 2.04687 0.00000 0.00001 0.00000 0.00001 2.04688 R50 2.61595 0.00000 0.00001 0.00002 0.00003 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56333 0.00000 -0.00001 0.00002 0.00001 1.56334 A2 1.86064 0.00001 0.00003 0.00003 0.00006 1.86070 A3 1.91279 0.00001 0.00001 0.00001 0.00002 1.91281 A4 2.11296 0.00000 -0.00002 0.00002 0.00000 2.11296 A5 2.25556 0.00000 0.00001 -0.00003 -0.00003 2.25554 A6 1.78840 -0.00002 -0.00004 -0.00002 -0.00005 1.78835 A7 1.78574 -0.00001 -0.00002 -0.00001 -0.00003 1.78570 A8 1.95763 0.00001 0.00004 0.00001 0.00005 1.95768 A9 2.00893 0.00001 0.00002 0.00001 0.00003 2.00896 A10 2.12277 0.00000 -0.00001 0.00000 -0.00001 2.12277 A11 2.15146 0.00000 -0.00001 -0.00001 -0.00002 2.15144 A12 1.92890 0.00001 0.00003 0.00000 0.00004 1.92894 A13 2.14440 0.00000 -0.00003 -0.00001 -0.00003 2.14436 A14 2.20986 0.00000 -0.00001 0.00001 0.00000 2.20986 A15 1.95449 0.00000 0.00001 -0.00002 -0.00001 1.95448 A16 1.90063 0.00000 0.00005 -0.00001 0.00004 1.90067 A17 1.86024 0.00000 0.00000 -0.00002 -0.00002 1.86023 A18 1.93134 0.00000 -0.00002 -0.00003 -0.00004 1.93129 A19 1.91789 0.00000 -0.00002 0.00003 0.00001 1.91790 A20 1.89712 0.00000 -0.00002 0.00005 0.00002 1.89715 A21 1.91351 0.00001 0.00004 -0.00001 0.00003 1.91355 A22 1.92950 -0.00001 -0.00006 0.00002 -0.00004 1.92946 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86963 A24 1.91503 0.00000 -0.00001 0.00002 0.00001 1.91504 A25 1.90810 -0.00001 -0.00002 -0.00005 -0.00007 1.90804 A26 1.92749 0.00001 0.00004 0.00002 0.00006 1.92755 A27 1.94411 0.00000 0.00000 0.00005 0.00004 1.94416 A28 1.92663 0.00000 0.00000 0.00001 0.00001 1.92664 A29 1.88489 0.00000 0.00001 -0.00001 0.00000 1.88489 A30 1.91484 0.00000 0.00000 0.00000 0.00001 1.91484 A31 1.90224 0.00000 -0.00001 -0.00002 -0.00003 1.90221 A32 1.88995 0.00000 -0.00001 -0.00003 -0.00004 1.88991 A33 1.92282 0.00000 0.00002 0.00001 0.00003 1.92285 A34 1.92534 0.00000 -0.00001 0.00000 -0.00002 1.92532 A35 1.92879 0.00000 -0.00002 0.00001 -0.00001 1.92878 A36 1.89866 0.00000 0.00001 -0.00001 0.00001 1.89867 A37 1.89666 0.00000 0.00001 -0.00001 0.00000 1.89665 A38 1.89083 0.00000 0.00000 -0.00001 -0.00001 1.89082 A39 1.98480 -0.00001 -0.00003 -0.00002 -0.00004 1.98476 A40 2.14642 -0.00001 -0.00006 0.00000 -0.00006 2.14636 A41 2.15187 0.00001 0.00009 0.00001 0.00010 2.15198 A42 1.92595 0.00000 0.00000 -0.00002 -0.00002 1.92593 A43 2.10972 0.00000 0.00002 0.00000 0.00003 2.10975 A44 2.24730 0.00000 -0.00003 0.00002 0.00000 2.24729 A45 1.99295 0.00000 -0.00001 0.00001 0.00001 1.99296 A46 2.08174 0.00000 0.00001 0.00000 0.00001 2.08175 A47 2.20844 0.00000 0.00000 -0.00002 -0.00002 2.20842 A48 2.11334 0.00001 0.00003 -0.00001 0.00002 2.11336 A49 2.09044 0.00000 -0.00001 0.00000 -0.00001 2.09043 A50 2.07940 -0.00001 -0.00002 0.00001 -0.00001 2.07940 A51 2.10629 0.00001 0.00002 0.00000 0.00002 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07647 0.00000 -0.00002 0.00001 -0.00001 2.07646 A54 2.08797 0.00000 -0.00002 -0.00001 -0.00003 2.08794 A55 2.09920 0.00000 0.00003 0.00000 0.00003 2.09923 A56 2.09598 0.00000 -0.00001 0.00001 0.00000 2.09598 A57 2.09189 -0.00001 -0.00004 0.00003 0.00000 2.09188 A58 2.09286 0.00000 0.00001 -0.00005 -0.00004 2.09282 A59 2.09843 0.00000 0.00003 0.00002 0.00004 2.09848 A60 2.08792 0.00000 -0.00002 -0.00002 -0.00004 2.08788 A61 2.09571 0.00000 -0.00001 0.00001 -0.00001 2.09571 A62 2.09955 0.00000 0.00003 0.00001 0.00005 2.09960 A63 2.10631 0.00000 0.00002 0.00000 0.00002 2.10633 A64 2.08526 0.00000 -0.00001 0.00001 0.00001 2.08527 A65 2.09160 0.00000 -0.00001 -0.00002 -0.00003 2.09157 A66 2.09921 0.00001 0.00003 -0.00001 0.00002 2.09923 A67 2.13977 0.00000 -0.00001 0.00002 0.00002 2.13978 A68 2.04380 0.00000 -0.00002 -0.00001 -0.00003 2.04376 A69 2.09301 0.00000 0.00002 0.00001 0.00003 2.09304 A70 2.08884 0.00000 -0.00001 0.00001 0.00000 2.08884 A71 2.10132 0.00000 -0.00001 -0.00002 -0.00002 2.10129 A72 2.06892 0.00000 0.00000 -0.00001 0.00000 2.06891 A73 2.07601 0.00000 0.00002 0.00000 0.00002 2.07603 A74 2.13826 0.00000 -0.00002 0.00001 -0.00002 2.13824 A75 2.06201 0.00000 0.00001 0.00000 0.00001 2.06202 A76 2.10254 0.00000 -0.00002 0.00001 -0.00001 2.10254 A77 2.11863 0.00000 0.00001 -0.00001 0.00000 2.11863 A78 2.08164 0.00000 -0.00001 0.00000 -0.00001 2.08163 A79 2.11827 0.00000 0.00001 -0.00001 0.00001 2.11828 A80 2.08327 0.00000 0.00000 0.00001 0.00001 2.08328 A81 2.08379 0.00000 -0.00001 0.00000 -0.00001 2.08377 A82 2.05170 0.00000 -0.00001 0.00000 -0.00001 2.05168 A83 2.14765 0.00000 0.00002 0.00001 0.00003 2.14768 A84 3.14155 0.00000 -0.00006 -0.00001 -0.00007 3.14148 A85 3.14186 0.00000 0.00005 -0.00003 0.00002 3.14188 D1 0.00028 0.00000 -0.00003 -0.00001 -0.00004 0.00024 D2 3.12765 0.00000 -0.00002 -0.00002 -0.00004 3.12761 D3 0.00803 0.00000 0.00004 0.00004 0.00008 0.00811 D4 -3.11311 0.00000 0.00003 0.00006 0.00009 -3.11302 D5 1.26426 0.00000 -0.00020 0.00004 -0.00016 1.26410 D6 -0.84923 0.00000 -0.00018 0.00001 -0.00017 -0.84940 D7 -2.95023 0.00000 -0.00019 -0.00002 -0.00022 -2.95044 D8 0.00506 0.00000 0.00003 0.00003 0.00006 0.00512 D9 3.08665 0.00000 0.00000 0.00001 0.00000 3.08665 D10 -0.00612 0.00000 0.00002 -0.00004 -0.00002 -0.00615 D11 -3.14020 0.00000 0.00001 -0.00006 -0.00005 -3.14025 D12 -3.08135 0.00000 0.00006 -0.00002 0.00004 -3.08131 D13 0.06776 0.00000 0.00005 -0.00003 0.00001 0.06777 D14 -1.58281 0.00000 -0.00003 0.00011 0.00008 -1.58274 D15 2.55876 0.00000 -0.00005 0.00016 0.00011 2.55887 D16 0.51504 0.00000 -0.00005 0.00012 0.00007 0.51511 D17 1.48578 0.00000 -0.00008 0.00008 0.00001 1.48579 D18 -0.65583 0.00000 -0.00010 0.00013 0.00004 -0.65579 D19 -2.69955 0.00000 -0.00010 0.00010 0.00000 -2.69955 D20 -0.00255 -0.00001 -0.00008 -0.00001 -0.00008 -0.00263 D21 3.13199 0.00000 0.00001 -0.00005 -0.00004 3.13194 D22 -0.00095 0.00001 0.00009 -0.00002 0.00007 -0.00088 D23 -3.13535 0.00000 0.00000 0.00003 0.00003 -3.13532 D24 0.00420 0.00000 -0.00006 0.00004 -0.00003 0.00417 D25 3.13792 0.00000 -0.00005 0.00005 0.00000 3.13793 D26 -0.00853 0.00000 0.00001 -0.00002 -0.00001 -0.00854 D27 -3.13585 0.00000 0.00000 -0.00001 -0.00001 -3.13586 D28 0.01513 0.00000 0.00002 0.00005 0.00007 0.01520 D29 -3.13638 0.00000 0.00007 0.00000 0.00007 -3.13631 D30 0.95259 0.00000 -0.00012 -0.00013 -0.00026 0.95233 D31 3.07479 0.00000 -0.00017 -0.00011 -0.00028 3.07451 D32 -1.09212 0.00000 -0.00014 -0.00010 -0.00024 -1.09237 D33 3.07667 0.00000 -0.00007 -0.00017 -0.00025 3.07642 D34 -1.08431 0.00000 -0.00012 -0.00015 -0.00027 -1.08458 D35 1.03196 0.00000 -0.00009 -0.00015 -0.00023 1.03173 D36 -1.11131 0.00000 -0.00012 -0.00012 -0.00024 -1.11155 D37 1.01089 0.00000 -0.00017 -0.00009 -0.00026 1.01063 D38 3.12716 0.00000 -0.00014 -0.00009 -0.00022 3.12694 D39 -1.04215 0.00000 -0.00006 -0.00011 -0.00017 -1.04232 D40 1.08963 0.00000 -0.00006 -0.00007 -0.00012 1.08951 D41 -3.13043 0.00000 -0.00006 -0.00010 -0.00016 -3.13059 D42 3.12844 0.00000 -0.00007 -0.00012 -0.00019 3.12825 D43 -1.02296 0.00000 -0.00007 -0.00008 -0.00014 -1.02310 D44 1.04017 0.00000 -0.00007 -0.00012 -0.00018 1.03998 D45 1.02388 0.00000 -0.00007 -0.00008 -0.00015 1.02373 D46 -3.12752 0.00000 -0.00006 -0.00004 -0.00010 -3.12763 D47 -1.06440 0.00000 -0.00007 -0.00008 -0.00014 -1.06454 D48 -0.02877 0.00000 -0.00007 -0.00005 -0.00012 -0.02889 D49 -3.13843 0.00000 -0.00009 -0.00008 -0.00017 -3.13860 D50 2.04343 0.00000 -0.00003 -0.00009 -0.00011 2.04332 D51 -1.06622 0.00000 -0.00005 -0.00011 -0.00016 -1.06638 D52 -2.13105 0.00000 -0.00002 -0.00008 -0.00011 -2.13116 D53 1.04248 0.00000 -0.00005 -0.00011 -0.00016 1.04233 D54 1.00713 0.00000 -0.00013 0.00014 0.00001 1.00714 D55 3.10359 0.00000 -0.00011 0.00014 0.00003 3.10362 D56 -1.08904 0.00000 -0.00013 0.00013 0.00000 -1.08904 D57 -1.13145 0.00000 -0.00013 0.00009 -0.00003 -1.13149 D58 0.96501 0.00000 -0.00011 0.00009 -0.00002 0.96499 D59 3.05556 0.00000 -0.00013 0.00008 -0.00005 3.05551 D60 3.08509 0.00000 -0.00012 0.00014 0.00002 3.08511 D61 -1.10163 0.00000 -0.00010 0.00014 0.00004 -1.10160 D62 0.98891 0.00000 -0.00012 0.00013 0.00001 0.98892 D63 2.36945 0.00000 0.00020 0.00018 0.00038 2.36983 D64 -0.78772 0.00000 0.00021 0.00017 0.00038 -0.78734 D65 -1.76481 0.00000 0.00020 0.00025 0.00045 -1.76436 D66 1.36120 0.00000 0.00021 0.00024 0.00044 1.36165 D67 0.30943 0.00000 0.00019 0.00021 0.00040 0.30983 D68 -2.84774 0.00000 0.00020 0.00020 0.00039 -2.84735 D69 -0.01461 0.00000 -0.00004 -0.00006 -0.00010 -0.01471 D70 3.13774 0.00000 -0.00010 0.00000 -0.00010 3.13764 D71 3.10447 0.00000 -0.00003 -0.00008 -0.00012 3.10435 D72 -0.02636 0.00000 -0.00009 -0.00003 -0.00012 -0.02648 D73 2.83209 0.00000 -0.00011 -0.00019 -0.00030 2.83179 D74 -0.30729 0.00000 -0.00011 -0.00019 -0.00030 -0.30759 D75 -0.32075 0.00000 -0.00005 -0.00025 -0.00030 -0.32105 D76 2.82305 0.00000 -0.00005 -0.00025 -0.00030 2.82275 D77 3.13249 0.00000 0.00008 -0.00001 0.00007 3.13256 D78 -0.02759 0.00000 0.00002 0.00008 0.00010 -0.02749 D79 -0.01130 0.00000 0.00008 -0.00001 0.00007 -0.01123 D80 3.11181 0.00000 0.00002 0.00008 0.00010 3.11191 D81 -3.13619 0.00000 -0.00002 0.00000 -0.00002 -3.13621 D82 -0.00099 0.00000 -0.00013 0.00002 -0.00011 -0.00110 D83 0.00757 0.00000 -0.00002 0.00000 -0.00002 0.00755 D84 -3.14041 0.00000 -0.00013 0.00002 -0.00011 -3.14052 D85 0.00735 0.00000 -0.00007 0.00002 -0.00004 0.00730 D86 3.13922 0.00000 -0.00002 0.00006 0.00005 3.13927 D87 -3.11601 0.00000 -0.00001 -0.00007 -0.00007 -3.11608 D88 0.01587 0.00000 0.00004 -0.00003 0.00002 0.01589 D89 3.13799 0.00000 0.00001 -0.00001 -0.00001 3.13798 D90 0.00041 0.00000 0.00000 -0.00002 -0.00003 0.00039 D91 0.00609 0.00000 -0.00004 -0.00005 -0.00010 0.00599 D92 -3.13148 0.00000 -0.00005 -0.00006 -0.00012 -3.13160 D93 3.14153 0.00000 0.00005 0.00000 0.00005 3.14158 D94 0.00313 0.00000 0.00002 0.00002 0.00003 0.00316 D95 -0.00409 0.00000 0.00006 0.00001 0.00007 -0.00401 D96 3.14070 0.00000 0.00002 0.00003 0.00005 3.14075 D97 0.00003 0.00000 -0.00005 0.00000 -0.00005 -0.00002 D98 -3.13515 0.00000 0.00006 -0.00002 0.00004 -3.13511 D99 3.13843 0.00000 -0.00001 -0.00002 -0.00003 3.13840 D100 0.00325 0.00000 0.00010 -0.00003 0.00006 0.00331 D101 -3.10958 0.00000 -0.00007 -0.00007 -0.00014 -3.10972 D102 0.02716 0.00000 0.00002 -0.00003 0.00000 0.02715 D103 0.00179 0.00000 -0.00004 -0.00005 -0.00009 0.00170 D104 3.13853 0.00000 0.00004 0.00000 0.00004 3.13857 D105 -0.02218 0.00000 0.00002 0.00009 0.00010 -0.02208 D106 3.10866 0.00000 0.00004 0.00008 0.00012 3.10878 D107 -3.13279 0.00000 -0.00001 0.00006 0.00006 -3.13274 D108 -0.00195 0.00000 0.00002 0.00005 0.00007 -0.00188 D109 3.13908 0.00000 0.00010 -0.00001 0.00009 3.13917 D110 -0.00041 0.00000 -0.00001 0.00000 -0.00001 -0.00042 D111 0.00238 0.00000 0.00001 -0.00006 -0.00005 0.00234 D112 -3.13711 0.00000 -0.00010 -0.00005 -0.00015 -3.13726 D113 -3.14041 0.00000 -0.00002 0.00006 0.00004 -3.14037 D114 0.00069 0.00000 -0.00008 0.00007 -0.00001 0.00068 D115 -0.00093 0.00000 0.00009 0.00005 0.00014 -0.00079 D116 3.14018 0.00000 0.00003 0.00006 0.00009 3.14027 D117 0.00080 0.00000 -0.00012 -0.00004 -0.00016 0.00064 D118 3.14122 0.00000 -0.00006 0.00000 -0.00006 3.14116 D119 -3.14030 0.00000 -0.00006 -0.00006 -0.00011 -3.14041 D120 0.00012 0.00000 0.00000 -0.00002 -0.00001 0.00011 D121 3.13168 0.00000 0.00009 -0.00001 0.00007 3.13175 D122 0.00065 0.00000 0.00006 -0.00001 0.00006 0.00071 D123 -0.00876 0.00000 0.00003 -0.00005 -0.00002 -0.00878 D124 -3.13979 0.00000 0.00001 -0.00005 -0.00004 -3.13983 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002169 0.000006 NO RMS Displacement 0.000451 0.000004 NO Predicted change in Energy=-1.367214D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992964 7.927333 6.677064 2 9 0 -2.007257 10.812256 2.835641 3 9 0 2.411959 9.469848 -0.000129 4 8 0 1.072936 8.393446 4.471052 5 7 0 1.117360 11.169464 5.084610 6 7 0 2.151629 10.906154 5.915163 7 7 0 2.700156 12.550272 4.462794 8 7 0 -0.511369 7.358218 6.486173 9 7 0 3.789953 4.282354 11.978651 10 6 0 3.071618 11.758735 5.503740 11 6 0 1.464570 12.144930 4.227445 12 6 0 -0.104926 10.396132 5.145260 13 6 0 -0.064557 9.169013 4.193361 14 6 0 -1.365245 8.319412 4.372092 15 6 0 -1.373890 7.104265 3.433389 16 6 0 -1.499393 7.859207 5.800253 17 6 0 -2.209302 7.235364 8.040394 18 6 0 -0.890939 7.007065 7.765249 19 6 0 2.997984 4.744629 11.268476 20 6 0 0.109727 6.429068 8.681351 21 6 0 -0.108324 6.398694 10.064170 22 6 0 0.832914 5.843941 10.916356 23 6 0 2.017595 5.316478 10.389658 24 6 0 2.251348 5.349091 9.010563 25 6 0 1.300639 5.902661 8.167327 26 6 0 0.062338 9.652465 2.751317 27 6 0 1.187923 9.325695 1.997095 28 6 0 1.313148 9.799925 0.701527 29 6 0 0.352721 10.600383 0.105757 30 6 0 -0.775847 10.932595 0.846820 31 6 0 -0.899459 10.457744 2.141262 32 1 0 4.042585 11.815948 5.975065 33 1 0 0.795360 12.524347 3.468725 34 1 0 0.904849 7.946681 5.320372 35 1 0 -2.219858 8.957021 4.135868 36 1 0 -2.757842 7.021568 8.945547 37 1 0 -1.011535 6.825801 10.485740 38 1 0 0.658334 5.825840 11.985911 39 1 0 3.170068 4.940561 8.605505 40 1 0 1.475458 5.924252 7.098167 41 1 0 1.961313 8.705777 2.430102 42 1 0 0.485166 10.953890 -0.909492 43 1 0 -1.559252 11.555767 0.432499 44 1 0 -0.946107 11.045285 4.900467 45 1 0 -0.210517 10.061459 6.177554 46 1 0 -0.494768 6.482280 3.614482 47 1 0 -2.270541 6.502959 3.599735 48 1 0 -1.365120 7.426731 2.389830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904174 0.000000 3 F 8.727969 5.419698 0.000000 4 O 4.649225 4.244149 4.789894 0.000000 5 N 5.471937 3.866353 5.515365 2.843361 0.000000 6 N 5.993388 5.175770 6.092735 3.092367 1.352354 7 N 7.660690 5.275230 5.430447 4.463980 2.190554 8 N 2.553163 5.243514 7.421384 2.764495 4.375241 9 N 9.348832 12.642859 13.126315 8.980384 10.104595 10 C 7.268802 5.814597 5.997226 4.048005 2.083754 11 C 6.607448 3.970733 5.091757 3.779730 1.344181 12 C 4.096602 3.020986 5.802391 2.419229 1.447655 13 C 4.035606 2.884048 4.879446 1.404460 2.488586 14 C 2.848875 2.997855 5.891272 2.441311 3.846272 15 C 3.717562 3.808891 5.631845 2.953928 5.045662 16 C 1.733261 4.215132 7.178946 2.944327 4.279877 17 C 1.718026 6.318578 9.539338 4.985423 5.939738 18 C 2.539597 6.326664 8.790651 4.078062 5.342721 19 C 8.191588 11.531748 12.233257 7.951392 9.113476 20 C 3.986058 7.606989 9.482337 4.744804 6.035166 21 C 4.704292 8.679694 10.820070 6.054533 7.004182 22 C 6.078607 9.901953 11.610781 6.935382 7.902618 23 C 6.760593 10.171832 11.196145 6.737210 7.950560 24 C 6.292484 9.279630 9.909541 5.591414 7.111665 25 C 4.975460 7.967005 8.981491 4.462992 6.105403 26 C 5.265210 2.373910 3.622778 2.358798 2.976342 27 C 6.429412 3.622458 2.346902 2.646276 3.596833 28 C 7.599752 4.074843 1.344863 4.030534 4.596235 29 C 7.843525 3.614783 2.351549 4.944197 5.069271 30 C 6.923796 2.342277 3.608193 4.795867 4.647494 31 C 5.599932 1.354642 4.065340 3.685050 3.638324 32 H 8.069267 6.889409 6.623147 4.774347 3.125346 33 H 6.765898 3.344654 4.896561 4.259819 2.133184 34 H 4.127219 4.781816 5.735778 0.974267 3.238375 35 H 2.848794 2.275452 6.230826 3.357449 4.114856 36 H 2.453917 7.229359 10.618194 6.047976 6.865061 37 H 4.432319 8.683737 11.343048 6.555837 7.250642 38 H 6.777323 10.756261 12.649867 7.952207 8.740308 39 H 7.114960 9.724856 9.754287 5.780491 7.443759 40 H 4.914921 7.361454 7.989624 3.627764 5.629822 41 H 6.571721 4.511237 2.587066 2.247719 3.718658 42 H 8.877684 4.500918 2.596508 5.987621 6.031202 43 H 7.363128 2.555115 4.506523 5.765293 5.381043 44 H 4.131289 2.333205 6.146092 3.360533 2.075385 45 H 3.542035 3.867861 6.737296 2.709552 2.045840 46 H 4.208154 4.652194 5.517250 2.616097 5.170099 47 H 3.467087 4.384426 6.609634 3.938524 5.954746 48 H 4.613117 3.474603 4.914525 3.348155 5.237614 6 7 8 9 10 6 N 0.000000 7 N 2.261279 0.000000 8 N 4.472746 6.431592 0.000000 9 N 9.128238 11.226497 7.624279 0.000000 10 C 1.320054 1.359442 5.759125 9.916489 0.000000 11 C 2.203409 1.321500 5.649673 11.283116 2.088224 12 C 2.438219 3.602022 3.345469 9.962108 3.475000 13 C 3.300567 4.375974 2.955606 9.967318 4.273096 14 C 4.630410 5.868210 2.474335 10.036615 5.726720 15 C 5.748291 6.878700 3.182441 10.375450 6.761138 16 C 4.756790 6.436699 1.302946 8.885025 6.015677 17 C 6.083504 8.071570 2.305140 7.760232 7.401595 18 C 5.280429 7.384397 1.379644 6.862037 6.587462 19 C 8.206014 10.360216 6.482038 1.159855 9.079388 20 C 5.644950 7.872464 2.463308 5.387451 6.875708 21 C 6.529842 8.780938 3.726284 4.831221 7.722667 22 C 7.237192 9.492625 4.871001 3.508718 8.324242 23 C 7.161253 9.376640 5.079523 2.595297 8.153884 24 C 6.361792 8.528813 4.247557 3.509242 7.352155 25 C 5.552600 7.737761 2.868501 4.832005 6.672680 26 C 3.993343 4.276040 4.420618 11.308267 4.589985 27 C 4.333340 4.331791 5.187522 11.482043 4.665249 28 C 5.395256 4.861618 6.538572 12.796549 5.476349 29 C 6.089234 5.319426 7.208884 13.881559 6.154056 30 C 5.853112 5.270175 6.681948 13.747360 6.096917 31 C 4.873657 4.767117 5.351255 12.525983 5.363607 32 H 2.099292 2.151351 6.393049 9.636488 1.080832 33 H 3.231574 2.148742 6.123840 12.219528 3.147824 34 H 3.265993 5.015138 1.926410 8.129194 4.388651 35 H 5.106360 6.101219 3.316481 10.930672 6.141693 36 H 6.955295 8.969469 3.347909 7.718590 8.262529 37 H 6.895293 9.100665 4.065731 5.634909 8.113341 38 H 8.055650 10.294868 5.827821 3.491337 9.112723 39 H 6.622949 8.677014 4.887700 3.492221 7.491204 40 H 5.164886 7.235276 2.525525 5.645515 6.255487 41 H 4.125958 4.411107 4.937792 10.681076 4.472200 42 H 7.025332 6.026282 8.283587 14.884060 6.961828 43 H 6.652236 5.947678 7.440729 14.657086 6.870490 44 H 3.262657 3.968850 4.037069 10.875118 4.124931 45 H 2.522319 4.196023 2.737383 9.113427 3.755953 46 H 5.645105 6.909971 3.002358 9.651831 6.642995 47 H 6.656194 7.875449 3.486787 10.576716 7.732210 48 H 6.074692 6.861073 4.184927 11.331698 6.938828 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.345965 1.553565 0.000000 14 C 4.760606 2.549305 1.563827 0.000000 15 C 5.839151 3.921372 2.560291 1.535519 0.000000 16 C 5.442998 2.968087 2.521199 1.506461 2.487515 17 C 7.220787 4.775003 4.810259 3.917145 4.683972 18 C 6.667995 4.355220 4.256209 3.668888 4.359783 19 C 10.329179 8.891643 8.888846 8.909374 9.277378 20 C 7.371836 5.318610 5.261153 4.931395 5.495282 21 C 8.340299 6.338390 6.491762 6.137487 6.787249 22 C 9.211026 7.409962 7.553822 7.333979 7.902734 23 C 9.214471 7.603400 7.587587 7.528101 7.942798 24 C 8.347495 6.779766 6.569677 6.589231 6.879525 25 C 7.383459 5.594621 5.322144 5.229859 5.568404 26 C 3.218321 2.512365 1.526210 2.538097 3.003548 27 C 3.605424 3.567665 2.533148 3.629309 3.682469 28 C 4.237225 4.702463 3.806445 4.778991 4.685064 29 C 4.539840 5.064361 4.351028 5.133796 5.126126 30 C 4.232948 4.383436 3.849090 4.427603 4.658767 31 C 3.575946 3.107906 2.563005 3.125064 3.624982 32 H 3.131863 4.461648 5.200899 6.636257 7.615660 33 H 1.080488 2.854923 3.538760 4.813083 5.838166 34 H 4.374137 2.655206 1.924577 2.488270 3.076203 35 H 4.873004 2.750063 2.166465 1.092114 2.154494 36 H 8.144820 5.733047 5.869291 4.953808 5.683841 37 H 8.578490 6.487675 6.780962 6.303386 7.067143 38 H 10.038661 8.262242 8.510183 8.263353 8.883127 39 H 8.601109 7.243075 6.914450 7.064522 7.216645 40 H 6.851132 5.129246 4.619309 4.608456 4.789762 41 H 3.912156 3.807719 2.725403 3.871252 3.833407 42 H 5.363388 6.108955 5.433884 6.185437 6.093958 43 H 4.887968 5.066550 4.698382 5.102160 5.371738 44 H 2.733778 1.090370 2.190326 2.808068 4.226932 45 H 3.309033 1.090315 2.180548 2.761850 4.198675 46 H 6.023317 4.220603 2.781855 2.169506 1.092024 47 H 6.795360 4.715435 3.510925 2.171542 1.092347 48 H 5.800464 4.242384 2.824842 2.173992 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431334 0.000000 18 C 2.226562 1.365982 0.000000 19 C 7.734886 6.613630 5.702186 0.000000 20 C 3.596567 2.537486 1.474671 4.227597 0.000000 21 C 4.716902 3.034764 2.503524 3.719601 1.400234 22 C 5.972895 4.411610 3.775447 2.453569 2.420872 23 C 6.316432 5.202675 4.266752 1.435442 2.792155 24 C 5.538487 4.939297 3.764791 2.453774 2.421006 25 C 4.155874 3.756580 2.486843 3.720100 1.399856 26 C 3.866625 6.243161 5.748600 10.258989 6.749655 27 C 4.882239 7.241000 6.555099 10.498618 7.364254 28 C 6.137896 8.534845 7.909124 11.834487 8.745770 29 C 6.585716 8.991428 8.551401 12.879968 9.539378 30 C 5.874158 8.214123 7.955357 12.694236 9.079972 31 C 4.527750 6.848297 6.598219 11.451453 7.747351 32 H 6.811745 8.020812 7.118270 8.894658 7.197905 33 H 5.697845 7.609303 7.193339 11.234397 8.049471 34 H 2.453226 4.195525 3.175714 7.072078 3.772473 35 H 2.120010 4.267264 4.329061 9.790006 5.699029 36 H 3.489729 1.079772 2.208764 6.611352 2.940035 37 H 4.822834 2.753563 2.729189 4.584779 2.161121 38 H 6.859500 5.077125 4.648604 2.675386 3.403670 39 H 6.179952 5.875636 4.633383 2.675708 3.403982 40 H 3.778673 4.022966 2.686506 4.593590 2.150937 41 H 4.904190 7.143635 6.283690 9.740751 6.905787 42 H 7.650896 10.059227 9.629239 13.898636 10.611280 43 H 6.517739 8.773170 8.654858 13.585963 9.854547 44 H 3.356610 5.096107 4.951490 9.788036 6.059648 45 H 2.579432 3.930919 3.508999 8.029984 4.423327 46 H 2.771785 4.805773 4.202525 8.590830 5.103078 47 H 2.697472 4.501069 4.416892 9.468826 5.611948 48 H 3.440355 5.716479 5.412587 10.249912 6.538635 21 22 23 24 25 21 C 0.000000 22 C 1.385606 0.000000 23 C 2.407627 1.399678 0.000000 24 C 2.789231 2.426702 1.399145 0.000000 25 C 2.414382 2.789154 2.407570 1.386122 0.000000 26 C 8.005871 9.042484 8.998226 7.904996 6.702804 27 C 8.679014 9.581329 9.337948 8.132219 7.057026 28 C 10.062208 10.964632 10.698477 9.472603 8.421816 29 C 10.818352 11.820465 11.681185 10.510777 9.378489 30 C 10.293755 11.396407 11.419713 10.343410 9.121505 31 C 8.937239 10.064322 10.147800 9.122128 7.867825 32 H 7.955970 8.389470 8.113712 7.364986 6.876862 33 H 9.046555 10.004821 10.067102 9.182384 8.135041 34 H 5.091797 5.978439 5.818404 4.709357 3.527013 35 H 6.793260 8.061372 8.385670 7.534687 6.162441 36 H 2.942657 4.261974 5.272342 5.281420 4.281221 37 H 1.084404 2.133418 3.385693 3.873400 3.401967 38 H 2.146862 1.083860 2.157560 3.408472 3.872989 39 H 3.873204 3.408580 2.157013 1.083981 2.147650 40 H 3.395678 3.872710 3.390754 2.142446 1.083572 41 H 8.239237 9.026622 8.651303 7.392830 6.419478 42 H 11.896357 12.887327 12.720045 11.529990 10.419624 43 H 11.021328 12.176152 12.282816 11.252852 9.998207 44 H 6.996893 8.149222 8.469591 7.717722 6.493598 45 H 5.341542 6.429032 6.724667 6.024378 4.851638 46 H 6.461795 7.448999 7.319431 6.159786 4.928269 47 H 6.817255 7.974879 8.117814 7.145345 5.828943 48 H 7.844226 8.946409 8.938298 7.824930 6.542822 26 27 28 29 30 26 C 0.000000 27 C 1.393762 0.000000 28 C 2.405807 1.385305 0.000000 29 C 2.825219 2.428900 1.384953 0.000000 30 C 2.443030 2.785975 2.380746 1.390398 0.000000 31 C 1.394882 2.378967 2.720514 2.394073 1.384321 32 H 5.560177 5.493150 6.270915 7.038570 7.092002 33 H 3.049541 3.542764 3.917648 3.899631 3.446267 34 H 3.196806 3.609152 4.993490 5.877005 5.634988 35 H 2.758449 4.040203 4.998731 5.055749 4.099500 36 H 7.296816 8.316192 9.605003 10.031222 9.209442 37 H 8.304489 9.118343 10.487153 11.128914 10.479985 38 H 10.013790 10.597447 11.981629 12.807331 12.337551 39 H 8.132130 8.174924 9.462263 10.593241 10.567494 40 H 5.898439 6.137868 7.480921 8.486492 8.320530 41 H 2.146044 1.081631 2.145984 3.402893 3.867499 42 H 3.908199 3.404870 2.147691 1.083162 2.162230 43 H 3.410137 3.868870 3.377283 2.162212 1.083388 44 H 2.752409 3.992574 4.928108 4.987398 4.058786 45 H 3.461333 4.469141 5.690064 6.121634 5.430949 46 H 3.332491 3.678641 4.770811 5.476145 5.248263 47 H 4.010178 4.743128 5.666782 5.989847 5.425341 48 H 2.668746 3.205984 3.956708 4.270836 3.875463 31 32 33 34 35 31 C 0.000000 32 H 6.400512 0.000000 33 H 2.984195 4.162696 0.000000 34 H 4.434829 5.024463 4.939191 0.000000 35 H 2.823840 7.125609 4.718308 3.491079 0.000000 36 H 7.845966 8.834910 8.538231 5.235746 5.212334 37 H 9.101312 8.413791 9.218286 5.622271 6.806102 38 H 10.990831 9.135907 10.836569 6.999153 8.928128 39 H 9.422674 7.412924 9.462534 4.996006 8.072231 40 H 7.124864 6.524077 7.562846 2.752520 5.623901 41 H 3.367022 5.154766 4.125489 3.169543 4.522715 42 H 3.386806 7.797147 4.661689 6.930415 6.063027 43 H 2.135616 7.884689 3.962451 6.556569 4.572179 44 H 2.821452 5.160981 2.696333 3.633690 2.562792 45 H 4.113798 4.605226 3.796756 2.539899 3.070133 46 H 4.258928 7.389719 6.179988 2.648294 3.061392 47 H 4.432531 8.586361 6.758256 3.889477 2.512454 48 H 3.076633 7.833416 5.640690 3.743152 2.474068 36 37 38 39 40 36 H 0.000000 37 H 2.336687 0.000000 38 H 4.726927 2.457417 0.000000 39 H 6.291767 4.957340 4.303448 0.000000 40 H 4.747393 4.298089 4.956552 2.472129 0.000000 41 H 8.219368 8.790076 10.065052 7.333045 5.455618 42 H 11.095137 12.211984 13.878700 11.571690 9.507920 43 H 9.719443 11.123859 13.085529 11.529330 9.238753 44 H 5.986264 7.000257 8.945409 8.242442 6.076087 45 H 4.836485 5.447163 7.241021 6.599008 4.561417 46 H 5.816579 6.899220 8.475929 6.381084 4.040946 47 H 5.392970 7.007596 8.908690 7.556391 5.158143 48 H 6.714258 8.125878 9.936900 8.086012 5.700418 41 42 43 44 45 41 H 0.000000 42 H 4.287880 0.000000 43 H 4.950479 2.518500 0.000000 44 H 4.475387 5.984356 4.538643 0.000000 45 H 4.538515 7.176812 6.087504 1.771992 0.000000 46 H 3.518385 6.435986 6.082632 4.762193 4.411424 47 H 4.912132 6.909257 6.005679 4.907011 4.853017 48 H 3.564090 5.172035 4.573595 4.424117 4.756233 46 47 48 46 H 0.000000 47 H 1.775954 0.000000 48 H 1.774619 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319126 0.0729766 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4846849523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4422289289 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000788 -0.000130 0.000104 Rot= 1.000000 0.000003 0.000008 -0.000018 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3665 3477. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010172 0.000001276 0.000004994 2 9 0.000006710 -0.000001521 -0.000003896 3 9 -0.000001412 -0.000001893 -0.000002961 4 8 -0.000004853 -0.000005315 -0.000000292 5 7 -0.000010322 -0.000012260 -0.000003220 6 7 0.000000354 0.000006705 -0.000001872 7 7 0.000002874 -0.000007148 -0.000000393 8 7 0.000003086 0.000002754 -0.000000202 9 7 0.000000496 -0.000004224 -0.000002496 10 6 0.000002357 0.000001808 0.000001541 11 6 -0.000000708 0.000008674 -0.000006810 12 6 0.000009852 -0.000001148 0.000000416 13 6 0.000011970 0.000003539 0.000007893 14 6 -0.000005943 0.000004534 -0.000005504 15 6 -0.000000234 0.000004927 -0.000002449 16 6 0.000004961 -0.000003934 0.000012175 17 6 -0.000006575 0.000008875 -0.000008855 18 6 0.000004166 -0.000007384 -0.000003248 19 6 -0.000002461 -0.000000668 0.000004989 20 6 0.000004271 0.000000445 -0.000004379 21 6 -0.000003771 -0.000007143 0.000008953 22 6 -0.000003408 -0.000000722 -0.000002451 23 6 0.000009734 -0.000007093 -0.000008496 24 6 -0.000009444 0.000002152 0.000001741 25 6 0.000006701 -0.000001028 -0.000004214 26 6 0.000008146 -0.000004077 -0.000014719 27 6 -0.000012520 0.000000111 0.000004500 28 6 -0.000001469 0.000003878 -0.000000833 29 6 -0.000004627 0.000001713 0.000003517 30 6 0.000001323 -0.000005816 0.000006632 31 6 -0.000003399 0.000007682 -0.000001421 32 1 0.000004398 -0.000004407 -0.000000622 33 1 0.000006012 -0.000001128 0.000006769 34 1 -0.000002985 0.000006893 -0.000008036 35 1 -0.000000952 0.000003368 -0.000001294 36 1 -0.000000385 0.000002384 0.000005515 37 1 0.000004901 0.000002011 -0.000000147 38 1 0.000001925 0.000000606 0.000001208 39 1 -0.000000850 -0.000001287 -0.000001692 40 1 -0.000003763 -0.000001060 0.000001108 41 1 0.000000028 -0.000001655 0.000002321 42 1 0.000000749 0.000001766 0.000001399 43 1 0.000000280 0.000002093 0.000002814 44 1 0.000000657 0.000001360 0.000005404 45 1 -0.000002801 -0.000001087 0.000000486 46 1 0.000002789 -0.000000943 0.000001402 47 1 -0.000003736 0.000000933 0.000002107 48 1 -0.000001951 0.000002451 0.000002614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014719 RMS 0.000004908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000011564 RMS 0.000002834 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 DE= -6.86D-09 DEPred=-1.37D-08 R= 5.02D-01 Trust test= 5.02D-01 RLast= 1.69D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00001 0.00057 0.00147 0.00277 Eigenvalues --- 0.00340 0.00498 0.00679 0.00757 0.00829 Eigenvalues --- 0.00990 0.01132 0.01428 0.01539 0.01592 Eigenvalues --- 0.01670 0.01763 0.01838 0.01886 0.02006 Eigenvalues --- 0.02036 0.02039 0.02103 0.02173 0.02207 Eigenvalues --- 0.02223 0.02298 0.02384 0.02409 0.02549 Eigenvalues --- 0.02638 0.02876 0.03188 0.03379 0.03786 Eigenvalues --- 0.03989 0.04431 0.04753 0.04804 0.04934 Eigenvalues --- 0.05296 0.05326 0.05395 0.05966 0.06464 Eigenvalues --- 0.06527 0.07102 0.07707 0.08217 0.08781 Eigenvalues --- 0.10768 0.11383 0.11936 0.12200 0.13119 Eigenvalues --- 0.13795 0.14057 0.14479 0.14641 0.14929 Eigenvalues --- 0.15235 0.15377 0.15723 0.15818 0.15881 Eigenvalues --- 0.15996 0.16562 0.17116 0.17793 0.18122 Eigenvalues --- 0.19190 0.19549 0.20479 0.21042 0.21172 Eigenvalues --- 0.21803 0.21970 0.22180 0.22473 0.23057 Eigenvalues --- 0.23132 0.23817 0.23896 0.25303 0.25664 Eigenvalues --- 0.26130 0.26415 0.27198 0.28017 0.28515 Eigenvalues --- 0.30048 0.30580 0.31390 0.32109 0.32404 Eigenvalues --- 0.32975 0.33566 0.33943 0.34415 0.34457 Eigenvalues --- 0.34711 0.34774 0.35003 0.35334 0.35407 Eigenvalues --- 0.35555 0.35609 0.35633 0.35796 0.35998 Eigenvalues --- 0.36340 0.36423 0.37342 0.37635 0.38289 Eigenvalues --- 0.38422 0.39138 0.40763 0.41811 0.42596 Eigenvalues --- 0.43173 0.43513 0.44350 0.44983 0.45519 Eigenvalues --- 0.45669 0.46817 0.47802 0.48486 0.49405 Eigenvalues --- 0.49904 0.50531 0.52502 0.53068 0.58453 Eigenvalues --- 0.59692 0.63631 1.22650 Eigenvalue 1 is 5.08D-11 Eigenvector: D74 D73 D76 D75 D64 1 -0.30289 -0.29946 -0.27132 -0.26789 0.22661 D16 D114 D68 D19 D63 1 -0.19542 0.16437 0.15223 -0.15192 0.15102 Eigenvalue 2 is 5.78D-06 Eigenvector: D65 D67 D15 D62 D63 1 -0.25874 -0.23909 0.21530 -0.21096 -0.20477 D61 D60 D14 D16 D56 1 -0.19707 -0.19566 0.16585 0.16055 -0.15985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 214 213 212 211 210 RFO step: Lambda=-4.21701891D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01026 0.00170 0.22923 0.42976 0.32904 Iteration 1 RMS(Cart)= 0.00037719 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00001 0.00003 -0.00001 0.00002 3.27541 R2 3.24660 0.00000 -0.00001 0.00002 0.00001 3.24661 R3 2.55990 -0.00001 -0.00002 -0.00002 -0.00005 2.55986 R4 2.54142 0.00000 0.00000 0.00002 0.00002 2.54144 R5 2.65404 -0.00001 -0.00001 0.00000 -0.00002 2.65403 R6 1.84110 -0.00001 -0.00002 -0.00002 -0.00005 1.84105 R7 2.55558 0.00000 0.00000 0.00001 0.00001 2.55559 R8 2.54013 0.00001 0.00002 0.00000 0.00002 2.54015 R9 2.73567 -0.00001 -0.00002 0.00000 -0.00002 2.73565 R10 2.49454 0.00000 0.00000 -0.00003 -0.00003 2.49451 R11 2.56897 0.00000 0.00000 0.00001 0.00000 2.56898 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 -0.00001 -0.00002 -0.00003 2.46218 R14 2.60715 0.00000 0.00001 -0.00001 0.00000 2.60715 R15 2.19181 0.00000 0.00000 -0.00001 -0.00001 2.19180 R16 2.04248 0.00000 0.00001 0.00000 0.00000 2.04248 R17 2.04183 -0.00001 -0.00002 0.00003 0.00001 2.04183 R18 2.93581 0.00000 -0.00002 0.00000 -0.00002 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00001 2.06040 R21 2.95520 0.00000 0.00003 0.00000 0.00003 2.95524 R22 2.88412 0.00000 0.00001 0.00002 0.00003 2.88415 R23 2.90171 0.00000 -0.00001 0.00001 0.00001 2.90172 R24 2.84680 0.00001 0.00003 -0.00002 0.00001 2.84681 R25 2.06380 0.00000 0.00000 0.00003 0.00003 2.06383 R26 2.06363 0.00001 0.00001 -0.00001 0.00000 2.06362 R27 2.06424 0.00000 0.00001 0.00000 0.00001 2.06425 R28 2.06411 0.00000 -0.00001 0.00000 0.00000 2.06411 R29 2.58133 0.00001 0.00002 0.00002 0.00004 2.58138 R30 2.04047 0.00000 0.00001 0.00002 0.00003 2.04050 R31 2.78672 0.00001 0.00002 0.00002 0.00003 2.78676 R32 2.71259 0.00000 0.00000 0.00004 0.00005 2.71264 R33 2.64606 0.00001 0.00002 -0.00001 0.00002 2.64607 R34 2.64534 0.00000 0.00000 0.00002 0.00002 2.64537 R35 2.61842 0.00000 -0.00001 0.00001 0.00000 2.61841 R36 2.04923 0.00000 -0.00001 -0.00001 -0.00002 2.04921 R37 2.64501 0.00000 0.00001 0.00003 0.00004 2.64505 R38 2.04820 0.00000 0.00000 0.00002 0.00002 2.04822 R39 2.64400 0.00000 -0.00001 0.00002 0.00001 2.64401 R40 2.61939 0.00000 0.00000 -0.00002 -0.00002 2.61937 R41 2.04843 0.00000 0.00000 -0.00001 0.00000 2.04842 R42 2.04766 0.00000 -0.00001 -0.00001 -0.00002 2.04764 R43 2.63383 -0.00001 -0.00003 0.00002 -0.00001 2.63382 R44 2.63594 0.00000 0.00000 -0.00003 -0.00003 2.63591 R45 2.61785 0.00000 0.00001 -0.00002 -0.00001 2.61784 R46 2.04399 0.00000 0.00001 -0.00001 -0.00001 2.04398 R47 2.61718 0.00000 0.00000 0.00003 0.00003 2.61721 R48 2.62747 0.00000 -0.00001 0.00001 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00001 0.00001 2.04689 R50 2.61599 -0.00001 -0.00002 -0.00001 -0.00003 2.61596 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 -0.00002 -0.00001 -0.00003 1.56331 A2 1.86070 -0.00001 -0.00003 0.00009 0.00006 1.86076 A3 1.91281 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11296 0.00000 -0.00002 0.00001 -0.00001 2.11295 A5 2.25554 0.00001 0.00003 -0.00002 0.00002 2.25556 A6 1.78835 0.00001 0.00002 0.00001 0.00002 1.78837 A7 1.78570 0.00000 0.00001 0.00001 0.00002 1.78573 A8 1.95768 0.00000 -0.00001 0.00003 0.00002 1.95771 A9 2.00896 0.00000 -0.00001 -0.00001 -0.00002 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15144 0.00000 0.00001 0.00000 0.00002 2.15146 A12 1.92894 0.00000 0.00000 -0.00002 -0.00002 1.92892 A13 2.14436 0.00000 0.00001 -0.00003 -0.00002 2.14434 A14 2.20986 0.00000 -0.00001 0.00005 0.00004 2.20990 A15 1.95448 0.00000 0.00002 -0.00002 -0.00001 1.95447 A16 1.90067 0.00000 0.00001 0.00001 0.00002 1.90069 A17 1.86023 0.00000 0.00002 0.00002 0.00005 1.86027 A18 1.93129 0.00000 0.00003 -0.00003 0.00000 1.93130 A19 1.91790 0.00000 -0.00003 0.00005 0.00002 1.91792 A20 1.89715 0.00000 -0.00004 -0.00004 -0.00008 1.89707 A21 1.91355 0.00000 0.00001 0.00000 0.00001 1.91356 A22 1.92946 0.00000 -0.00002 0.00002 0.00000 1.92946 A23 1.86963 0.00000 0.00000 0.00002 0.00002 1.86964 A24 1.91504 -0.00001 -0.00002 -0.00005 -0.00007 1.91497 A25 1.90804 0.00000 0.00005 0.00000 0.00005 1.90809 A26 1.92755 0.00000 -0.00002 0.00001 -0.00001 1.92755 A27 1.94416 -0.00001 -0.00005 0.00003 -0.00002 1.94414 A28 1.92664 0.00000 -0.00001 -0.00002 -0.00002 1.92662 A29 1.88489 0.00000 0.00001 -0.00004 -0.00003 1.88486 A30 1.91484 0.00000 0.00000 0.00006 0.00006 1.91490 A31 1.90221 0.00000 0.00002 -0.00004 -0.00002 1.90220 A32 1.88991 0.00000 0.00003 0.00001 0.00004 1.88995 A33 1.92285 0.00000 -0.00001 0.00005 0.00004 1.92289 A34 1.92532 0.00000 0.00000 -0.00002 -0.00002 1.92531 A35 1.92878 0.00000 -0.00001 0.00000 -0.00001 1.92877 A36 1.89867 0.00000 0.00001 -0.00001 -0.00001 1.89866 A37 1.89665 0.00000 0.00001 -0.00001 0.00000 1.89665 A38 1.89082 0.00000 0.00001 -0.00002 0.00000 1.89082 A39 1.98476 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-1.06440 D48 -0.02889 0.00000 0.00005 0.00012 0.00017 -0.02872 D49 -3.13860 0.00000 0.00007 0.00003 0.00010 -3.13849 D50 2.04332 0.00000 0.00009 0.00013 0.00022 2.04354 D51 -1.06638 0.00000 0.00011 0.00004 0.00015 -1.06623 D52 -2.13116 0.00000 0.00009 0.00008 0.00016 -2.13099 D53 1.04233 0.00000 0.00011 -0.00001 0.00010 1.04242 D54 1.00714 0.00000 -0.00014 -0.00017 -0.00031 1.00683 D55 3.10362 0.00000 -0.00013 -0.00017 -0.00030 3.10332 D56 -1.08904 0.00000 -0.00012 -0.00020 -0.00032 -1.08937 D57 -1.13149 0.00000 -0.00009 -0.00021 -0.00030 -1.13179 D58 0.96499 0.00000 -0.00009 -0.00020 -0.00030 0.96469 D59 3.05551 0.00000 -0.00008 -0.00023 -0.00032 3.05519 D60 3.08511 0.00000 -0.00014 -0.00023 -0.00037 3.08474 D61 -1.10160 0.00000 -0.00014 -0.00023 -0.00036 -1.10196 D62 0.98892 0.00000 -0.00013 -0.00026 -0.00038 0.98854 D63 2.36983 0.00000 -0.00018 -0.00043 -0.00061 2.36922 D64 -0.78734 0.00000 -0.00018 -0.00034 -0.00052 -0.78786 D65 -1.76436 0.00000 -0.00025 -0.00037 -0.00062 -1.76498 D66 1.36165 0.00000 -0.00024 -0.00028 -0.00053 1.36112 D67 0.30983 0.00000 -0.00021 -0.00037 -0.00058 0.30925 D68 -2.84735 0.00000 -0.00020 -0.00029 -0.00049 -2.84784 D69 -0.01471 0.00000 0.00006 -0.00004 0.00002 -0.01470 D70 3.13764 0.00000 0.00000 -0.00004 -0.00004 3.13760 D71 3.10435 0.00000 0.00008 0.00006 0.00014 3.10449 D72 -0.02648 0.00000 0.00003 0.00006 0.00009 -0.02639 D73 2.83179 0.00000 0.00019 0.00023 0.00042 2.83222 D74 -0.30759 0.00000 0.00019 0.00026 0.00045 -0.30714 D75 -0.32105 0.00000 0.00025 0.00023 0.00048 -0.32057 D76 2.82275 0.00000 0.00025 0.00026 0.00051 2.82325 D77 3.13256 0.00000 0.00001 -0.00001 0.00000 3.13256 D78 -0.02749 0.00000 -0.00008 -0.00001 -0.00009 -0.02758 D79 -0.01123 0.00000 0.00001 -0.00004 -0.00003 -0.01126 D80 3.11191 0.00000 -0.00008 -0.00004 -0.00011 3.11179 D81 -3.13621 0.00000 0.00000 0.00003 0.00003 -3.13619 D82 -0.00110 0.00000 -0.00002 -0.00001 -0.00003 -0.00112 D83 0.00755 0.00000 0.00000 0.00005 0.00005 0.00760 D84 -3.14052 0.00000 -0.00002 0.00002 0.00000 -3.14053 D85 0.00730 0.00000 -0.00002 -0.00002 -0.00004 0.00726 D86 3.13927 0.00000 -0.00006 0.00007 0.00001 3.13928 D87 -3.11608 0.00000 0.00007 -0.00002 0.00005 -3.11603 D88 0.01589 0.00000 0.00003 0.00007 0.00009 0.01598 D89 3.13798 0.00000 0.00001 0.00009 0.00010 3.13808 D90 0.00039 0.00000 0.00002 0.00006 0.00008 0.00047 D91 0.00599 0.00000 0.00005 0.00000 0.00006 0.00605 D92 -3.13160 0.00000 0.00006 -0.00002 0.00004 -3.13156 D93 3.14158 0.00000 0.00000 -0.00008 -0.00008 3.14150 D94 0.00316 0.00000 -0.00002 0.00000 -0.00002 0.00315 D95 -0.00401 0.00000 -0.00001 -0.00005 -0.00006 -0.00407 D96 3.14075 0.00000 -0.00003 0.00003 0.00000 3.14075 D97 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D98 -3.13511 0.00000 0.00002 0.00003 0.00005 -3.13506 D99 3.13840 0.00000 0.00002 -0.00008 -0.00006 3.13833 D100 0.00331 0.00000 0.00003 -0.00005 -0.00001 0.00329 D101 -3.10972 0.00000 0.00007 -0.00004 0.00004 -3.10968 D102 0.02715 0.00000 0.00003 -0.00004 -0.00002 0.02713 D103 0.00170 0.00000 0.00005 0.00005 0.00010 0.00180 D104 3.13857 0.00000 0.00000 0.00004 0.00004 3.13861 D105 -0.02208 0.00000 -0.00008 0.00009 0.00000 -0.02208 D106 3.10878 0.00000 -0.00008 -0.00003 -0.00010 3.10868 D107 -3.13274 0.00000 -0.00006 0.00000 -0.00006 -3.13280 D108 -0.00188 0.00000 -0.00005 -0.00011 -0.00016 -0.00204 D109 3.13917 0.00000 0.00001 0.00007 0.00009 3.13926 D110 -0.00042 0.00000 0.00000 0.00006 0.00006 -0.00037 D111 0.00234 0.00000 0.00006 0.00008 0.00014 0.00248 D112 -3.13726 0.00000 0.00004 0.00007 0.00011 -3.13715 D113 -3.14037 0.00000 -0.00006 -0.00012 -0.00018 -3.14055 D114 0.00068 0.00000 -0.00007 -0.00013 -0.00020 0.00048 D115 -0.00079 0.00000 -0.00005 -0.00010 -0.00015 -0.00093 D116 3.14027 0.00000 -0.00006 -0.00012 -0.00017 3.14009 D117 0.00064 0.00000 0.00004 0.00004 0.00008 0.00072 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D119 -3.14041 0.00000 0.00006 0.00005 0.00011 -3.14030 D120 0.00011 0.00000 0.00002 0.00002 0.00004 0.00015 D121 3.13175 0.00000 0.00002 -0.00004 -0.00003 3.13173 D122 0.00071 0.00000 0.00001 0.00007 0.00007 0.00079 D123 -0.00878 0.00000 0.00006 -0.00001 0.00004 -0.00874 D124 -3.13983 0.00000 0.00005 0.00010 0.00014 -3.13968 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002517 0.000006 NO RMS Displacement 0.000377 0.000004 NO Predicted change in Energy=-7.345674D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992718 7.928121 6.677245 2 9 0 -2.007127 10.812165 2.835684 3 9 0 2.411870 9.469655 -0.000342 4 8 0 1.073107 8.393527 4.471071 5 7 0 1.117088 11.169633 5.084557 6 7 0 2.151569 10.906303 5.914849 7 7 0 2.699620 12.550696 4.462649 8 7 0 -0.511378 7.357932 6.486111 9 7 0 3.789496 4.281607 11.978838 10 6 0 3.071407 11.758983 5.503347 11 6 0 1.464009 12.145313 4.227500 12 6 0 -0.105026 10.396051 5.145249 13 6 0 -0.064442 9.168976 4.193324 14 6 0 -1.365070 8.319250 4.372040 15 6 0 -1.373494 7.104022 3.433435 16 6 0 -1.499274 7.859227 5.800259 17 6 0 -2.209109 7.236156 8.040615 18 6 0 -0.890860 7.007223 7.765334 19 6 0 2.997747 4.744006 11.268505 20 6 0 0.109741 6.429068 8.681435 21 6 0 -0.108307 6.398642 10.064261 22 6 0 0.832877 5.843736 10.916406 23 6 0 2.017496 5.316120 10.389665 24 6 0 2.251252 5.348840 9.010570 25 6 0 1.300619 5.902581 8.167383 26 6 0 0.062436 9.652422 2.751258 27 6 0 1.187958 9.325597 1.996978 28 6 0 1.313158 9.799865 0.701427 29 6 0 0.352776 10.600478 0.105759 30 6 0 -0.775779 10.932641 0.846866 31 6 0 -0.899381 10.457686 2.141254 32 1 0 4.042458 11.816219 5.974501 33 1 0 0.794567 12.524804 3.469018 34 1 0 0.905034 7.946638 5.320301 35 1 0 -2.219720 8.956771 4.135632 36 1 0 -2.757567 7.022900 8.945964 37 1 0 -1.011418 6.825889 10.485879 38 1 0 0.658292 5.825592 11.985970 39 1 0 3.169904 4.940204 8.605471 40 1 0 1.475408 5.924223 7.098229 41 1 0 1.961342 8.705650 2.429942 42 1 0 0.485281 10.954143 -0.909433 43 1 0 -1.559153 11.555910 0.432638 44 1 0 -0.946371 11.045020 4.900530 45 1 0 -0.210564 10.061348 6.177543 46 1 0 -0.494166 6.482294 3.614409 47 1 0 -2.269947 6.502468 3.599982 48 1 0 -1.365003 7.426415 2.389852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903742 0.000000 3 F 8.727890 5.419678 0.000000 4 O 4.649166 4.244072 4.789976 0.000000 5 N 5.471249 3.865997 5.515667 2.843425 0.000000 6 N 5.992872 5.175411 6.092716 3.092187 1.352361 7 N 7.659984 5.274749 5.430828 4.464042 2.190550 8 N 2.553174 5.243530 7.421511 2.764676 4.375536 9 N 9.348925 12.643034 13.126860 8.980714 10.105335 10 C 7.268230 5.814156 5.997216 4.047851 2.083767 11 C 6.606692 3.970293 5.092370 3.779951 1.344192 12 C 4.095907 3.020800 5.802593 2.419218 1.447645 13 C 4.035392 2.883970 4.879484 1.404451 2.488562 14 C 2.848892 2.997875 5.891217 2.441318 3.846228 15 C 3.717973 3.809084 5.631699 2.953874 5.045632 16 C 1.733270 4.215029 7.178962 2.944378 4.279763 17 C 1.718033 6.318223 9.539337 4.985388 5.939201 18 C 2.539646 6.326538 8.790751 4.078133 5.342665 19 C 8.191699 11.531859 12.233639 7.951626 9.114098 20 C 3.986125 7.606936 9.482521 4.744927 6.035332 21 C 4.704361 8.679691 10.820288 6.054674 7.004385 22 C 6.078678 9.901968 11.611024 6.935523 7.902937 23 C 6.760685 10.171860 11.196412 6.737363 7.951008 24 C 6.292561 9.279598 9.909766 5.591529 7.112070 25 C 4.975547 7.966945 8.981682 4.463103 6.105681 26 C 5.265031 2.373863 3.622781 2.358819 2.976324 27 C 6.429300 3.622414 2.346912 2.646334 3.597032 28 C 7.599632 4.074813 1.344874 4.030587 4.596362 29 C 7.843357 3.614754 2.351571 4.944234 5.069175 30 C 6.923530 2.342249 3.608212 4.795867 4.647272 31 C 5.599641 1.354618 4.065344 3.685038 3.638138 32 H 8.068759 6.888961 6.622984 4.774114 3.125359 33 H 6.765039 3.344210 4.897557 4.260181 2.133184 34 H 4.127241 4.781762 5.735797 0.974243 3.238555 35 H 2.848761 2.275423 6.230647 3.357450 4.114791 36 H 2.453937 7.228915 10.618196 6.047921 6.864314 37 H 4.432399 8.683739 11.343246 6.555963 7.250720 38 H 6.777394 10.756305 12.650134 7.952362 8.740639 39 H 7.115028 9.724815 9.754515 5.780594 7.444239 40 H 4.914976 7.361339 7.989791 3.627846 5.630062 41 H 6.571670 4.511184 2.587075 2.247796 3.719000 42 H 8.877555 4.500907 2.596516 5.987664 6.031047 43 H 7.362817 2.555086 4.506546 5.765275 5.380690 44 H 4.130292 2.333028 6.146389 3.360527 2.075393 45 H 3.541291 3.867737 6.737471 2.709517 2.045867 46 H 4.208817 4.652230 5.516865 2.615918 5.169973 47 H 3.467626 4.384828 6.609534 3.938390 5.954696 48 H 4.613339 3.474822 4.914533 3.348307 5.237737 6 7 8 9 10 6 N 0.000000 7 N 2.261254 0.000000 8 N 4.473093 6.431928 0.000000 9 N 9.129150 11.227590 7.624391 0.000000 10 C 1.320038 1.359444 5.759464 9.917601 0.000000 11 C 2.203413 1.321500 5.649999 11.284016 2.088245 12 C 2.438209 3.602010 3.345623 9.962513 3.474989 13 C 3.300403 4.375912 2.955758 9.967620 4.272921 14 C 4.630319 5.868138 2.474312 10.036707 5.726601 15 C 5.748115 6.878648 3.182224 10.375279 6.760943 16 C 4.756728 6.436598 1.302931 8.885116 6.015595 17 C 6.083122 8.071046 2.305125 7.760298 7.401186 18 C 5.280482 7.384399 1.379642 6.862094 6.587516 19 C 8.206799 10.361127 6.482118 1.159851 9.080329 20 C 5.645236 7.872735 2.463336 5.387491 6.876024 21 C 6.530212 8.781246 3.726373 4.831181 7.723068 22 C 7.237686 9.493104 4.871070 3.508647 8.324805 23 C 7.161851 9.377308 5.079560 2.595317 8.154589 24 C 6.362297 8.529440 4.247525 3.509387 7.352769 25 C 5.552950 7.738196 2.868458 4.832107 6.673097 26 C 3.993119 4.275931 4.420755 11.308619 4.589717 27 C 4.333231 4.331965 5.187655 11.482482 4.665123 28 C 5.395082 4.861701 6.538696 12.797009 5.476132 29 C 6.088900 5.319165 7.209005 13.881973 6.153621 30 C 5.852735 5.269761 6.682031 13.747683 6.096433 31 C 4.873353 4.766799 5.351337 12.526276 5.363227 32 H 2.099278 2.151365 6.393394 9.637761 1.080834 33 H 3.231576 2.148766 6.124125 12.220349 3.147853 34 H 3.266030 5.015321 1.926632 8.129496 4.388696 35 H 5.106315 6.101077 3.316545 10.930861 6.141585 36 H 6.954718 8.968697 3.347909 7.718617 8.261903 37 H 6.895548 9.100798 4.065864 5.634810 8.113601 38 H 8.056179 10.295358 5.827919 3.491186 9.113323 39 H 6.623504 8.677773 4.887630 3.492456 7.491904 40 H 5.165143 7.235684 2.525377 5.645666 6.255820 41 H 4.125971 4.411500 4.937934 10.681560 4.472238 42 H 7.024929 6.025906 8.283727 14.884493 6.961291 43 H 6.651773 5.947077 7.440792 14.657362 6.869892 44 H 3.262716 3.968885 4.037066 10.875414 4.125006 45 H 2.522425 4.196056 2.737546 9.113776 3.756041 46 H 5.644802 6.909796 3.002284 9.651759 6.642654 47 H 6.655988 7.875396 3.486277 10.576120 7.732000 48 H 6.074661 6.861188 4.184818 11.331696 6.938785 11 12 13 14 15 11 C 0.000000 12 C 2.522708 0.000000 13 C 3.346030 1.553552 0.000000 14 C 4.760603 2.549248 1.563844 0.000000 15 C 5.839228 3.921323 2.560290 1.535523 0.000000 16 C 5.442899 2.967902 2.521195 1.506466 2.487571 17 C 7.220212 4.774436 4.810097 3.917133 4.684209 18 C 6.667956 4.355058 4.256218 3.668886 4.359776 19 C 10.329929 8.891966 8.889068 8.909420 9.277162 20 C 7.372044 5.318617 5.261233 4.931403 5.495184 21 C 8.340515 6.338451 6.491885 6.137553 6.787202 22 C 9.211387 7.410093 7.553955 7.334021 7.902610 23 C 9.215015 7.603598 7.587728 7.528104 7.942578 24 C 8.348027 6.779904 6.569759 6.589164 6.879236 25 C 7.383838 5.594676 5.322205 5.229800 5.568177 26 C 3.218416 2.512413 1.526228 2.538121 3.003599 27 C 3.605861 3.567814 2.533175 3.629271 3.682370 28 C 4.237579 4.702578 3.806462 4.778968 4.685034 29 C 4.539835 5.064369 4.351029 5.133824 5.126270 30 C 4.232719 4.383370 3.849064 4.427633 4.658962 31 C 3.575769 3.107859 2.562984 3.125089 3.625131 32 H 3.131887 4.461632 5.200684 6.636116 7.615403 33 H 1.080491 2.854927 3.538941 4.813125 5.838376 34 H 4.374418 2.655275 1.924596 2.488255 3.076030 35 H 4.872895 2.750051 2.166468 1.092130 2.154497 36 H 8.143999 5.732325 5.869084 4.953822 5.684207 37 H 8.578538 6.487675 6.781082 6.303508 7.067207 38 H 10.039019 8.262397 8.510340 8.263428 8.883039 39 H 8.601762 7.243243 6.914517 7.064409 7.216269 40 H 6.851509 5.129244 4.619311 4.608316 4.789455 41 H 3.912779 3.807916 2.725433 3.871184 3.833190 42 H 5.363290 6.108937 5.433889 6.185501 6.094177 43 H 4.887523 5.066405 4.698337 5.102208 5.372016 44 H 2.733779 1.090371 2.190315 2.807924 4.226851 45 H 3.309044 1.090318 2.180551 2.761816 4.198608 46 H 6.023297 4.220473 2.781737 2.169535 1.092023 47 H 6.795433 4.715371 3.510922 2.171537 1.092352 48 H 5.800712 4.242463 2.824976 2.173988 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431311 0.000000 18 C 2.226566 1.366005 0.000000 19 C 7.734953 6.613730 5.702247 0.000000 20 C 3.596590 2.537539 1.474689 4.227640 0.000000 21 C 4.716970 3.034789 2.503563 3.719622 1.400242 22 C 5.972946 4.411653 3.775477 2.453577 2.420875 23 C 6.316464 5.202765 4.266788 1.435466 2.792174 24 C 5.538464 4.939392 3.764800 2.453843 2.421011 25 C 4.155856 3.756685 2.486857 3.720148 1.399867 26 C 3.866639 6.243040 5.748635 10.259244 6.749759 27 C 4.882255 7.240951 6.555171 10.498930 7.364401 28 C 6.137910 8.534790 7.909192 11.834808 8.745914 29 C 6.585733 8.991321 8.551443 12.880257 9.539493 30 C 5.874132 8.213918 7.955334 12.694457 9.080021 31 C 4.527713 6.848073 6.598184 11.451657 7.747390 32 H 6.811677 8.020467 7.118367 8.895734 7.198274 33 H 5.697719 7.608637 7.193239 11.235070 8.049613 34 H 2.453304 4.195567 3.175834 7.072300 3.772630 35 H 2.120054 4.267261 4.329127 9.790159 5.699122 36 H 3.489728 1.079788 2.208785 6.611444 2.940080 37 H 4.822947 2.753561 2.729246 4.584773 2.161130 38 H 6.859575 5.077155 4.648644 2.675375 3.403680 39 H 6.179897 5.875733 4.633379 2.675795 3.403980 40 H 3.778584 4.023049 2.686473 4.593651 2.150920 41 H 4.904216 7.143649 6.283797 9.741096 6.905969 42 H 7.650944 10.059151 9.629305 13.898937 10.611413 43 H 6.517699 8.772914 8.654801 13.586146 9.854560 44 H 3.356262 5.095300 4.951160 9.788255 6.059507 45 H 2.579235 3.930258 3.508783 8.030272 4.423294 46 H 2.772025 4.806311 4.202748 8.590709 5.103164 47 H 2.697398 4.501247 4.416652 9.468212 5.611548 48 H 3.440382 5.716627 5.412609 10.249848 6.538622 21 22 23 24 25 21 C 0.000000 22 C 1.385604 0.000000 23 C 2.407651 1.399699 0.000000 24 C 2.789241 2.426709 1.399148 0.000000 25 C 2.414393 2.789153 2.407569 1.386109 0.000000 26 C 8.006013 9.042638 8.998391 7.905107 6.702895 27 C 8.679195 9.581526 9.338161 8.132384 7.057169 28 C 10.062383 10.964827 10.698693 9.472777 8.421964 29 C 10.818492 11.820625 11.681372 10.510926 9.378614 30 C 10.293835 11.396506 11.419838 10.343492 9.121562 31 C 8.937319 10.064419 10.147914 9.122187 7.867859 32 H 7.956452 8.390136 8.114520 7.365672 6.877319 33 H 9.046672 10.005085 10.067573 9.182875 8.135389 34 H 5.091985 5.978612 5.818561 4.709453 3.527114 35 H 6.793433 8.061527 8.385778 7.534705 6.162457 36 H 2.942595 4.261967 5.272438 5.281565 4.281376 37 H 1.084395 2.133402 3.385703 3.873400 3.401976 38 H 2.146864 1.083871 2.157588 3.408492 3.872999 39 H 3.873212 3.408589 2.157013 1.083979 2.147631 40 H 3.395669 3.872699 3.390752 2.142440 1.083563 41 H 8.239451 9.026852 8.651547 7.393030 6.419655 42 H 11.896508 12.887496 12.720244 11.530158 10.419771 43 H 11.021367 12.176211 12.282906 11.252903 9.998234 44 H 6.996806 8.149223 8.469676 7.717751 6.493532 45 H 5.341577 6.429140 6.724836 6.024476 4.851647 46 H 6.461924 7.449024 7.319324 6.159594 4.928173 47 H 6.816918 7.974428 8.117228 7.144688 5.828375 48 H 7.844243 8.946377 8.938213 7.824802 6.542742 26 27 28 29 30 26 C 0.000000 27 C 1.393755 0.000000 28 C 2.405796 1.385300 0.000000 29 C 2.825203 2.428900 1.384967 0.000000 30 C 2.443005 2.785967 2.380755 1.390399 0.000000 31 C 1.394865 2.378954 2.720507 2.394060 1.384305 32 H 5.559846 5.492910 6.270572 7.038033 7.091457 33 H 3.049881 3.543527 3.918392 3.899964 3.446252 34 H 3.196818 3.609162 4.993497 5.877014 5.634977 35 H 2.758380 4.040068 4.998580 5.055629 4.099391 36 H 7.296656 8.316129 9.604933 10.031078 9.209177 37 H 8.304626 9.118511 10.487311 11.129036 10.480053 38 H 10.013968 10.597667 11.981845 12.807508 12.337671 39 H 8.132230 8.175083 9.462438 10.593395 10.567576 40 H 5.898484 6.137975 7.481043 8.486595 8.320555 41 H 2.146034 1.081626 2.145976 3.402893 3.867486 42 H 3.908189 3.404870 2.147698 1.083168 2.162250 43 H 3.410105 3.868860 3.377294 2.162215 1.083386 44 H 2.752525 3.992793 4.928322 4.987507 4.058808 45 H 3.461383 4.469264 5.690162 6.121647 5.430905 46 H 3.332348 3.678315 4.770552 5.476073 5.248255 47 H 4.010306 4.743078 5.666841 5.990155 5.425737 48 H 2.668952 3.206066 3.956842 4.271127 3.875772 31 32 33 34 35 31 C 0.000000 32 H 6.400091 0.000000 33 H 2.984191 4.162732 0.000000 34 H 4.434818 5.024446 4.939539 0.000000 35 H 2.823754 7.125500 4.718174 3.491117 0.000000 36 H 7.845680 8.834356 8.537303 5.235779 5.212334 37 H 9.101388 8.414131 9.218219 5.622461 6.806341 38 H 10.990954 9.136627 10.836811 6.999347 8.928327 39 H 9.422728 7.413699 9.463167 4.996061 8.072194 40 H 7.124851 6.524425 7.563226 2.752548 5.623815 41 H 3.367002 5.154666 4.126376 3.169551 4.522579 42 H 3.386805 7.796488 4.661917 6.930430 6.062938 43 H 2.135594 7.884038 3.962115 6.556547 4.572093 44 H 2.821485 5.161063 2.696266 3.633714 2.562669 45 H 4.113779 4.605323 3.796710 2.539964 3.070211 46 H 4.258888 7.389299 6.180121 2.648043 3.061412 47 H 4.432842 8.586079 6.758471 3.889169 2.512578 48 H 3.076883 7.833309 5.641092 3.743158 2.473919 36 37 38 39 40 36 H 0.000000 37 H 2.336490 0.000000 38 H 4.726867 2.457397 0.000000 39 H 6.291937 4.957338 4.303472 0.000000 40 H 4.747557 4.298078 4.956553 2.472123 0.000000 41 H 8.219385 8.790274 10.065303 7.333237 5.455765 42 H 11.095026 12.212114 13.878883 11.571866 9.508054 43 H 9.719109 11.123882 13.085605 11.529386 9.238753 44 H 5.985266 7.000101 8.945436 8.242517 6.075973 45 H 4.835654 5.447139 7.241158 6.599130 4.561356 46 H 5.817277 6.899471 8.475992 6.380764 4.040751 47 H 5.393343 7.007430 8.908285 7.555632 5.157498 48 H 6.714511 8.125965 9.936892 8.085824 5.700292 41 42 43 44 45 41 H 0.000000 42 H 4.287879 0.000000 43 H 4.950464 2.518530 0.000000 44 H 4.475629 5.984443 4.538565 0.000000 45 H 4.538678 7.176804 6.087391 1.771943 0.000000 46 H 3.517924 6.435985 6.082717 4.762044 4.411316 47 H 4.911905 6.909669 6.006211 4.906940 4.852886 48 H 3.564074 5.172398 4.573960 4.424145 4.756280 46 47 48 46 H 0.000000 47 H 1.775954 0.000000 48 H 1.774616 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319280 0.0729712 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4837166614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4412604885 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000672 0.000061 0.000008 Rot= 1.000000 0.000000 -0.000006 0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3655 3551. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728020 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001723 0.000001145 0.000012816 2 9 -0.000012349 0.000004974 0.000002620 3 9 -0.000006204 0.000005357 0.000004040 4 8 0.000004861 -0.000000214 -0.000018798 5 7 0.000001265 -0.000000114 0.000004129 6 7 -0.000009021 -0.000016001 -0.000002807 7 7 0.000004056 -0.000000768 -0.000010124 8 7 0.000024972 0.000007182 0.000005283 9 7 0.000008787 -0.000010913 -0.000001889 10 6 -0.000003937 0.000020005 0.000003608 11 6 0.000002555 -0.000005310 -0.000000183 12 6 0.000004688 0.000006686 0.000002629 13 6 -0.000001609 -0.000002596 0.000009506 14 6 -0.000008316 0.000005351 -0.000016838 15 6 -0.000007891 0.000004421 0.000000753 16 6 -0.000007229 -0.000005458 -0.000005324 17 6 0.000003800 0.000002073 0.000005450 18 6 -0.000018060 -0.000002572 0.000001061 19 6 -0.000022648 0.000017472 -0.000006651 20 6 0.000003915 0.000002749 -0.000009750 21 6 0.000006729 -0.000001345 -0.000000308 22 6 0.000006548 -0.000010505 -0.000000910 23 6 0.000004736 -0.000006179 0.000001665 24 6 -0.000001815 -0.000008271 0.000013954 25 6 -0.000014799 0.000003991 -0.000002292 26 6 0.000009161 -0.000016803 0.000003942 27 6 -0.000006469 0.000000489 0.000007077 28 6 -0.000006432 0.000007321 -0.000013297 29 6 0.000004492 -0.000006087 0.000003552 30 6 0.000007231 0.000003322 -0.000007903 31 6 0.000004002 0.000009987 0.000002017 32 1 0.000004290 -0.000004548 -0.000003939 33 1 0.000010388 -0.000000180 0.000006725 34 1 -0.000010308 0.000001149 0.000007082 35 1 0.000005642 -0.000005604 0.000006405 36 1 0.000002002 0.000001076 -0.000006498 37 1 -0.000002005 0.000000390 0.000001187 38 1 0.000003950 0.000000457 -0.000006012 39 1 0.000001683 -0.000000919 -0.000001823 40 1 0.000000208 -0.000001178 -0.000004386 41 1 0.000001918 -0.000005337 0.000003323 42 1 -0.000003822 -0.000002806 0.000003889 43 1 -0.000000862 0.000001927 0.000000642 44 1 0.000004693 0.000004560 0.000000754 45 1 0.000004634 -0.000003722 -0.000001553 46 1 0.000002935 0.000000249 0.000004755 47 1 -0.000001501 0.000002063 0.000000020 48 1 -0.000000589 0.000003035 0.000002399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024972 RMS 0.000007182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000018261 RMS 0.000004493 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 DE= 1.10D-08 DEPred=-7.35D-09 R=-1.49D+00 Trust test=-1.49D+00 RLast= 2.30D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00028 0.00071 0.00238 0.00351 Eigenvalues --- 0.00413 0.00513 0.00575 0.00761 0.00814 Eigenvalues --- 0.00984 0.01053 0.01429 0.01562 0.01618 Eigenvalues --- 0.01660 0.01807 0.01830 0.01959 0.01985 Eigenvalues --- 0.02036 0.02088 0.02174 0.02193 0.02223 Eigenvalues --- 0.02259 0.02318 0.02372 0.02478 0.02647 Eigenvalues --- 0.02768 0.03007 0.03231 0.03440 0.03879 Eigenvalues --- 0.04152 0.04541 0.04757 0.04903 0.04938 Eigenvalues --- 0.05310 0.05353 0.05434 0.06135 0.06441 Eigenvalues --- 0.07073 0.07299 0.07591 0.08185 0.08731 Eigenvalues --- 0.10815 0.11426 0.11574 0.11926 0.13197 Eigenvalues --- 0.13851 0.14003 0.14480 0.14665 0.14908 Eigenvalues --- 0.14992 0.15405 0.15651 0.15813 0.15897 Eigenvalues --- 0.15986 0.16685 0.17279 0.17632 0.17935 Eigenvalues --- 0.18975 0.19551 0.20211 0.21075 0.21496 Eigenvalues --- 0.21913 0.21975 0.22324 0.22677 0.23036 Eigenvalues --- 0.23282 0.23800 0.24088 0.25287 0.25663 Eigenvalues --- 0.26233 0.26455 0.27221 0.27867 0.29419 Eigenvalues --- 0.29755 0.30687 0.31463 0.32066 0.32471 Eigenvalues --- 0.33139 0.33601 0.33936 0.34413 0.34500 Eigenvalues --- 0.34741 0.34798 0.35021 0.35378 0.35465 Eigenvalues --- 0.35580 0.35601 0.35629 0.35687 0.35982 Eigenvalues --- 0.36400 0.36440 0.37110 0.37521 0.38386 Eigenvalues --- 0.38778 0.39888 0.41027 0.41705 0.42573 Eigenvalues --- 0.43469 0.43582 0.44348 0.44977 0.45523 Eigenvalues --- 0.45701 0.46803 0.47875 0.48476 0.49298 Eigenvalues --- 0.50101 0.50655 0.52465 0.52814 0.58549 Eigenvalues --- 0.59571 0.62677 1.22839 Eigenvalue 1 is 1.03D-10 Eigenvector: D73 D74 D65 D67 D75 1 -0.25659 -0.24170 -0.23698 -0.20943 -0.20655 D76 D34 D22 D20 D35 1 -0.19166 -0.17008 -0.16934 0.16508 -0.15640 En-DIIS/RFO-DIIS IScMMF= 0 using points: 215 214 213 212 211 RFO step: Lambda=-1.01209464D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.01029 0.01345 0.00654 0.56943 0.40029 Iteration 1 RMS(Cart)= 0.00020493 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27541 0.00000 0.00001 0.00000 0.00001 3.27541 R2 3.24661 -0.00001 -0.00003 -0.00001 -0.00003 3.24658 R3 2.55986 0.00001 0.00002 0.00000 0.00003 2.55988 R4 2.54144 -0.00001 -0.00002 0.00000 -0.00002 2.54143 R5 2.65403 -0.00001 0.00000 0.00002 0.00002 2.65405 R6 1.84105 0.00001 0.00002 0.00001 0.00003 1.84108 R7 2.55559 -0.00001 -0.00001 0.00000 -0.00001 2.55558 R8 2.54015 0.00000 0.00000 -0.00001 -0.00002 2.54014 R9 2.73565 0.00000 0.00000 0.00001 0.00000 2.73565 R10 2.49451 0.00001 0.00003 0.00001 0.00003 2.49454 R11 2.56898 0.00000 -0.00001 0.00000 -0.00001 2.56897 R12 2.49727 -0.00001 0.00000 0.00000 -0.00001 2.49727 R13 2.46218 0.00001 0.00002 0.00000 0.00002 2.46220 R14 2.60715 0.00000 0.00001 0.00000 0.00001 2.60716 R15 2.19180 0.00001 0.00001 -0.00001 0.00000 2.19180 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04183 -0.00001 -0.00003 0.00000 -0.00003 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 -0.00001 2.06040 R21 2.95524 0.00000 0.00000 -0.00003 -0.00004 2.95520 R22 2.88415 -0.00001 -0.00002 0.00000 -0.00002 2.88413 R23 2.90172 -0.00001 -0.00001 0.00001 0.00000 2.90172 R24 2.84681 0.00000 0.00002 0.00000 0.00002 2.84683 R25 2.06383 -0.00001 -0.00003 -0.00001 -0.00003 2.06379 R26 2.06362 0.00001 0.00001 0.00000 0.00001 2.06364 R27 2.06425 0.00000 0.00000 0.00000 -0.00001 2.06424 R28 2.06411 0.00000 0.00000 0.00001 0.00000 2.06411 R29 2.58138 -0.00001 -0.00002 0.00000 -0.00002 2.58136 R30 2.04050 -0.00001 -0.00002 0.00000 -0.00002 2.04048 R31 2.78676 -0.00001 -0.00002 0.00000 -0.00001 2.78674 R32 2.71264 -0.00002 -0.00004 0.00001 -0.00003 2.71260 R33 2.64607 0.00000 0.00000 0.00001 0.00001 2.64609 R34 2.64537 -0.00001 -0.00002 0.00000 -0.00002 2.64535 R35 2.61841 0.00000 -0.00001 -0.00001 -0.00001 2.61840 R36 2.04921 0.00000 0.00001 0.00000 0.00001 2.04922 R37 2.64505 -0.00001 -0.00003 0.00001 -0.00002 2.64503 R38 2.04822 -0.00001 -0.00002 0.00000 -0.00001 2.04821 R39 2.64401 -0.00001 -0.00002 0.00000 -0.00002 2.64399 R40 2.61937 0.00001 0.00002 0.00000 0.00003 2.61939 R41 2.04842 0.00000 0.00001 0.00001 0.00001 2.04844 R42 2.04764 0.00000 0.00001 0.00000 0.00001 2.04765 R43 2.63382 -0.00001 -0.00002 -0.00001 -0.00002 2.63379 R44 2.63591 0.00001 0.00003 -0.00001 0.00002 2.63594 R45 2.61784 0.00001 0.00002 0.00000 0.00002 2.61785 R46 2.04398 0.00001 0.00001 0.00000 0.00001 2.04399 R47 2.61721 -0.00001 -0.00003 -0.00001 -0.00004 2.61717 R48 2.62747 -0.00001 -0.00001 0.00001 0.00000 2.62747 R49 2.04689 0.00000 -0.00001 0.00000 -0.00001 2.04688 R50 2.61596 0.00001 0.00001 -0.00001 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56331 0.00000 0.00001 0.00000 0.00001 1.56332 A2 1.86076 -0.00002 -0.00009 0.00000 -0.00009 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11295 0.00000 -0.00001 0.00001 0.00000 2.11295 A5 2.25556 0.00000 0.00002 0.00000 0.00001 2.25557 A6 1.78837 0.00000 -0.00001 0.00000 -0.00001 1.78836 A7 1.78573 -0.00001 -0.00001 0.00000 -0.00001 1.78571 A8 1.95771 -0.00001 -0.00003 -0.00001 -0.00004 1.95767 A9 2.00894 0.00000 0.00001 0.00000 0.00000 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92892 0.00001 0.00002 0.00001 0.00002 1.92895 A13 2.14434 0.00000 0.00003 0.00000 0.00003 2.14437 A14 2.20990 -0.00001 -0.00005 -0.00001 -0.00005 2.20984 A15 1.95447 0.00001 0.00002 0.00000 0.00002 1.95449 A16 1.90069 -0.00001 -0.00001 0.00000 -0.00001 1.90068 A17 1.86027 0.00000 -0.00002 0.00001 -0.00001 1.86026 A18 1.93130 0.00000 0.00003 0.00001 0.00003 1.93133 A19 1.91792 0.00000 -0.00005 -0.00002 -0.00007 1.91785 A20 1.89707 0.00000 0.00004 0.00000 0.00003 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92946 0.00000 -0.00002 0.00000 -0.00002 1.92945 A23 1.86964 0.00000 -0.00002 0.00000 -0.00001 1.86963 A24 1.91497 0.00001 0.00005 0.00000 0.00005 1.91502 A25 1.90809 0.00000 0.00000 -0.00001 -0.00001 1.90808 A26 1.92755 0.00000 -0.00001 0.00000 -0.00001 1.92753 A27 1.94414 0.00000 -0.00003 0.00000 -0.00003 1.94411 A28 1.92662 0.00000 0.00002 0.00000 0.00002 1.92663 A29 1.88486 0.00000 0.00004 0.00000 0.00004 1.88490 A30 1.91490 0.00000 -0.00006 0.00000 -0.00006 1.91484 A31 1.90220 0.00000 0.00004 0.00000 0.00004 1.90223 A32 1.88995 0.00000 -0.00001 0.00000 -0.00001 1.88994 A33 1.92289 -0.00001 -0.00005 -0.00001 -0.00006 1.92283 A34 1.92531 0.00000 0.00002 0.00000 0.00002 1.92533 A35 1.92877 0.00000 0.00000 0.00001 0.00000 1.92877 A36 1.89866 0.00000 0.00001 0.00000 0.00001 1.89867 A37 1.89665 0.00000 0.00001 0.00000 0.00001 1.89666 A38 1.89082 0.00000 0.00002 0.00000 0.00002 1.89084 A39 1.98477 0.00000 0.00000 0.00001 0.00000 1.98478 A40 2.14637 0.00000 0.00000 -0.00001 -0.00001 2.14635 A41 2.15195 0.00000 0.00001 0.00000 0.00001 2.15196 A42 1.92596 0.00000 -0.00001 0.00000 -0.00001 1.92595 A43 2.10975 0.00000 0.00000 -0.00001 -0.00001 2.10974 A44 2.24726 0.00000 0.00001 0.00001 0.00002 2.24728 A45 1.99291 0.00001 0.00003 0.00000 0.00003 1.99295 A46 2.08177 -0.00001 -0.00002 0.00001 -0.00002 2.08176 A47 2.20845 0.00000 -0.00001 -0.00001 -0.00002 2.20843 A48 2.11338 0.00000 -0.00001 0.00000 -0.00001 2.11337 A49 2.09041 0.00000 0.00001 0.00000 0.00001 2.09042 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00001 0.00000 0.00000 2.10631 A52 2.10029 0.00000 -0.00001 0.00001 -0.00001 2.10028 A53 2.07645 0.00000 0.00001 -0.00001 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09922 0.00000 0.00001 -0.00001 0.00000 2.09922 A56 2.09598 0.00000 -0.00001 0.00001 0.00000 2.09598 A57 2.09184 0.00000 0.00001 -0.00001 0.00001 2.09184 A58 2.09288 0.00000 -0.00001 0.00000 -0.00001 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00001 2.09846 A60 2.08789 0.00000 0.00001 0.00000 0.00000 2.08789 A61 2.09570 0.00000 0.00000 0.00001 0.00000 2.09571 A62 2.09959 0.00000 0.00000 0.00000 -0.00001 2.09958 A63 2.10634 0.00000 -0.00001 0.00000 -0.00001 2.10633 A64 2.08524 0.00000 0.00002 0.00001 0.00003 2.08526 A65 2.09159 0.00000 -0.00001 -0.00001 -0.00001 2.09158 A66 2.09925 -0.00001 -0.00002 0.00001 -0.00001 2.09924 A67 2.13975 0.00001 0.00001 -0.00001 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 -0.00001 2.09304 A70 2.08884 0.00000 -0.00001 0.00000 -0.00001 2.08883 A71 2.10129 0.00000 0.00001 0.00000 0.00001 2.10130 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00001 2.13824 A75 2.06201 0.00000 0.00001 0.00000 0.00001 2.06202 A76 2.10252 0.00000 0.00000 0.00000 0.00001 2.10253 A77 2.11865 0.00000 -0.00001 0.00000 -0.00001 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08162 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08376 0.00001 0.00002 0.00000 0.00001 2.08377 A82 2.05169 0.00000 -0.00001 0.00000 0.00000 2.05169 A83 2.14769 -0.00001 -0.00001 0.00000 -0.00001 2.14768 A84 3.14131 0.00001 0.00018 -0.00002 0.00016 3.14147 A85 3.14183 0.00001 0.00007 0.00003 0.00010 3.14194 D1 0.00033 0.00000 -0.00007 -0.00002 -0.00009 0.00024 D2 3.12778 0.00000 -0.00015 0.00003 -0.00012 3.12765 D3 0.00805 0.00000 0.00002 0.00000 0.00002 0.00807 D4 -3.11318 0.00000 0.00011 -0.00001 0.00010 -3.11309 D5 1.26418 0.00000 -0.00011 0.00002 -0.00010 1.26408 D6 -0.84924 0.00000 -0.00017 0.00002 -0.00014 -0.84938 D7 -2.95029 0.00000 -0.00013 0.00002 -0.00011 -2.95040 D8 0.00503 0.00000 0.00006 -0.00001 0.00005 0.00508 D9 3.08647 0.00000 0.00018 0.00002 0.00020 3.08667 D10 -0.00609 0.00000 -0.00002 0.00001 0.00000 -0.00609 D11 -3.14021 0.00000 0.00001 -0.00002 0.00000 -3.14021 D12 -3.08115 0.00000 -0.00015 -0.00002 -0.00017 -3.08132 D13 0.06792 0.00000 -0.00012 -0.00006 -0.00017 0.06775 D14 -1.58246 0.00000 -0.00037 0.00001 -0.00036 -1.58283 D15 2.55913 0.00000 -0.00041 0.00000 -0.00041 2.55871 D16 0.51543 0.00000 -0.00044 -0.00001 -0.00044 0.51499 D17 1.48594 0.00000 -0.00023 0.00005 -0.00018 1.48576 D18 -0.65565 0.00000 -0.00027 0.00004 -0.00023 -0.65588 D19 -2.69935 0.00000 -0.00029 0.00004 -0.00026 -2.69960 D20 -0.00254 -0.00001 -0.00008 0.00000 -0.00008 -0.00262 D21 3.13190 0.00000 0.00009 -0.00001 0.00008 3.13199 D22 -0.00094 0.00001 0.00007 0.00000 0.00007 -0.00086 D23 -3.13525 0.00000 -0.00010 0.00002 -0.00009 -3.13534 D24 0.00417 0.00000 -0.00003 -0.00001 -0.00004 0.00413 D25 3.13794 0.00000 -0.00006 0.00002 -0.00004 3.13790 D26 -0.00863 0.00001 0.00011 0.00003 0.00014 -0.00850 D27 -3.13603 0.00001 0.00019 -0.00002 0.00017 -3.13586 D28 0.01525 0.00000 -0.00010 -0.00003 -0.00012 0.01512 D29 -3.13621 0.00000 -0.00010 -0.00004 -0.00014 -3.13635 D30 0.95249 0.00000 -0.00002 0.00004 0.00002 0.95250 D31 3.07463 0.00000 -0.00001 0.00004 0.00003 3.07466 D32 -1.09226 0.00000 0.00000 0.00003 0.00003 -1.09223 D33 3.07661 0.00000 -0.00001 0.00005 0.00004 3.07665 D34 -1.08444 0.00000 0.00001 0.00005 0.00005 -1.08438 D35 1.03186 0.00000 0.00002 0.00004 0.00006 1.03192 D36 -1.11145 0.00000 0.00003 0.00004 0.00006 -1.11139 D37 1.01069 0.00000 0.00004 0.00004 0.00007 1.01077 D38 3.12698 0.00000 0.00005 0.00003 0.00008 3.12707 D39 -1.04224 0.00000 0.00003 -0.00002 0.00001 -1.04223 D40 1.08963 0.00000 -0.00005 -0.00002 -0.00006 1.08956 D41 -3.13046 0.00000 -0.00002 -0.00002 -0.00004 -3.13051 D42 3.12836 0.00000 0.00001 -0.00002 -0.00001 3.12835 D43 -1.02295 0.00000 -0.00007 -0.00002 -0.00009 -1.02304 D44 1.04015 0.00000 -0.00004 -0.00002 -0.00007 1.04008 D45 1.02382 0.00000 -0.00001 -0.00001 -0.00002 1.02380 D46 -3.12749 -0.00001 -0.00009 -0.00001 -0.00010 -3.12759 D47 -1.06440 0.00000 -0.00007 -0.00001 -0.00008 -1.06447 D48 -0.02872 0.00000 -0.00012 0.00000 -0.00012 -0.02884 D49 -3.13849 0.00000 -0.00003 0.00001 -0.00002 -3.13851 D50 2.04354 0.00000 -0.00013 0.00000 -0.00013 2.04341 D51 -1.06623 0.00000 -0.00004 0.00001 -0.00003 -1.06626 D52 -2.13099 0.00000 -0.00008 -0.00001 -0.00008 -2.13108 D53 1.04242 0.00000 0.00001 0.00000 0.00001 1.04244 D54 1.00683 0.00000 0.00017 0.00001 0.00018 1.00701 D55 3.10332 0.00000 0.00017 0.00000 0.00017 3.10349 D56 -1.08937 0.00000 0.00020 0.00001 0.00021 -1.08916 D57 -1.13179 0.00000 0.00021 0.00001 0.00022 -1.13157 D58 0.96469 0.00000 0.00020 0.00000 0.00021 0.96490 D59 3.05519 0.00000 0.00023 0.00001 0.00024 3.05544 D60 3.08474 0.00000 0.00023 0.00001 0.00024 3.08498 D61 -1.10196 0.00000 0.00023 0.00000 0.00023 -1.10173 D62 0.98854 0.00000 0.00026 0.00001 0.00027 0.98880 D63 2.36922 0.00000 0.00042 -0.00006 0.00037 2.36959 D64 -0.78786 0.00000 0.00034 -0.00001 0.00033 -0.78754 D65 -1.76498 0.00000 0.00036 -0.00006 0.00031 -1.76467 D66 1.36112 0.00000 0.00028 -0.00001 0.00027 1.36139 D67 0.30925 0.00000 0.00037 -0.00005 0.00031 0.30956 D68 -2.84784 0.00000 0.00028 -0.00001 0.00028 -2.84756 D69 -0.01470 0.00000 0.00004 0.00001 0.00005 -0.01464 D70 3.13760 0.00000 0.00004 0.00003 0.00007 3.13767 D71 3.10449 0.00000 -0.00006 0.00002 -0.00003 3.10446 D72 -0.02639 0.00000 -0.00006 0.00004 -0.00002 -0.02641 D73 2.83222 0.00000 -0.00023 0.00004 -0.00019 2.83203 D74 -0.30714 0.00000 -0.00026 0.00004 -0.00022 -0.30736 D75 -0.32057 0.00000 -0.00023 0.00003 -0.00021 -0.32078 D76 2.82325 0.00000 -0.00026 0.00003 -0.00023 2.82302 D77 3.13256 0.00000 0.00001 0.00000 0.00001 3.13257 D78 -0.02758 0.00000 0.00001 -0.00002 -0.00001 -0.02759 D79 -0.01126 0.00000 0.00004 0.00000 0.00004 -0.01122 D80 3.11179 0.00000 0.00004 -0.00002 0.00002 3.11181 D81 -3.13619 0.00000 -0.00003 0.00000 -0.00003 -3.13621 D82 -0.00112 0.00000 0.00001 0.00002 0.00003 -0.00110 D83 0.00760 0.00000 -0.00005 0.00000 -0.00005 0.00754 D84 -3.14053 0.00000 -0.00001 0.00002 0.00000 -3.14052 D85 0.00726 0.00000 0.00002 0.00000 0.00002 0.00728 D86 3.13928 0.00000 -0.00007 -0.00001 -0.00008 3.13920 D87 -3.11603 0.00000 0.00002 0.00002 0.00004 -3.11599 D88 0.01598 0.00000 -0.00007 0.00001 -0.00006 0.01592 D89 3.13808 0.00000 -0.00009 0.00001 -0.00008 3.13800 D90 0.00047 0.00000 -0.00006 0.00000 -0.00006 0.00041 D91 0.00605 0.00000 0.00000 0.00002 0.00001 0.00606 D92 -3.13156 0.00000 0.00003 0.00001 0.00003 -3.13153 D93 3.14150 0.00000 0.00008 -0.00001 0.00007 3.14157 D94 0.00315 0.00000 0.00000 -0.00003 -0.00003 0.00312 D95 -0.00407 0.00000 0.00005 0.00000 0.00005 -0.00402 D96 3.14075 0.00000 -0.00003 -0.00002 -0.00005 3.14071 D97 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D98 -3.13506 0.00000 -0.00003 -0.00002 -0.00005 -3.13511 D99 3.13833 0.00000 0.00008 0.00002 0.00010 3.13843 D100 0.00329 0.00000 0.00005 0.00000 0.00005 0.00334 D101 -3.10968 0.00000 0.00004 0.00002 0.00006 -3.10962 D102 0.02713 0.00000 0.00004 0.00003 0.00007 0.02721 D103 0.00180 0.00000 -0.00005 0.00001 -0.00004 0.00176 D104 3.13861 0.00000 -0.00004 0.00002 -0.00002 3.13859 D105 -0.02208 0.00000 -0.00008 0.00000 -0.00009 -0.02217 D106 3.10868 0.00000 0.00002 -0.00001 0.00001 3.10869 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00204 0.00000 0.00011 0.00000 0.00011 -0.00194 D109 3.13926 0.00000 -0.00007 -0.00003 -0.00010 3.13915 D110 -0.00037 0.00000 -0.00006 -0.00002 -0.00008 -0.00045 D111 0.00248 0.00000 -0.00008 -0.00004 -0.00012 0.00236 D112 -3.13715 0.00000 -0.00006 -0.00003 -0.00010 -3.13724 D113 -3.14055 0.00000 0.00012 0.00003 0.00015 -3.14040 D114 0.00048 0.00000 0.00013 0.00003 0.00016 0.00064 D115 -0.00093 0.00000 0.00010 0.00003 0.00013 -0.00081 D116 3.14009 0.00000 0.00011 0.00002 0.00014 3.14023 D117 0.00072 0.00000 -0.00004 -0.00002 -0.00005 0.00067 D118 3.14117 0.00000 -0.00001 -0.00002 -0.00003 3.14114 D119 -3.14030 0.00000 -0.00005 -0.00001 -0.00007 -3.14036 D120 0.00015 0.00000 -0.00002 -0.00002 -0.00004 0.00010 D121 3.13173 0.00000 0.00004 0.00000 0.00004 3.13176 D122 0.00079 0.00000 -0.00007 0.00000 -0.00006 0.00072 D123 -0.00874 0.00000 0.00001 0.00000 0.00001 -0.00873 D124 -3.13968 0.00000 -0.00010 0.00001 -0.00008 -3.13977 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001292 0.000006 NO RMS Displacement 0.000205 0.000004 NO Predicted change in Energy=-1.766089D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992834 7.927759 6.677209 2 9 0 -2.007167 10.812237 2.835674 3 9 0 2.411903 9.469705 -0.000226 4 8 0 1.073017 8.393465 4.471067 5 7 0 1.117261 11.169634 5.084448 6 7 0 2.151608 10.906531 5.914967 7 7 0 2.699834 12.550637 4.462489 8 7 0 -0.511324 7.358191 6.486214 9 7 0 3.789652 4.281731 11.978692 10 6 0 3.071466 11.759215 5.503456 11 6 0 1.464286 12.145132 4.227240 12 6 0 -0.104903 10.396136 5.145236 13 6 0 -0.064486 9.169016 4.193354 14 6 0 -1.365150 8.319388 4.372113 15 6 0 -1.373646 7.104162 3.433506 16 6 0 -1.499309 7.859283 5.800321 17 6 0 -2.209203 7.235777 8.040538 18 6 0 -0.890894 7.007170 7.765331 19 6 0 2.997790 4.744161 11.268502 20 6 0 0.109716 6.429026 8.681417 21 6 0 -0.108379 6.398500 10.064242 22 6 0 0.832812 5.843623 10.916387 23 6 0 2.017493 5.316153 10.389666 24 6 0 2.251279 5.348919 9.010587 25 6 0 1.300625 5.902624 8.167375 26 6 0 0.062382 9.652399 2.751279 27 6 0 1.187905 9.325560 1.997029 28 6 0 1.313133 9.799830 0.701473 29 6 0 0.352747 10.600368 0.105758 30 6 0 -0.775797 10.932603 0.846851 31 6 0 -0.899401 10.457721 2.141267 32 1 0 4.042460 11.816558 5.974719 33 1 0 0.794991 12.524442 3.468559 34 1 0 0.904906 7.946724 5.320387 35 1 0 -2.219781 8.956935 4.135792 36 1 0 -2.757714 7.022217 8.945770 37 1 0 -1.011537 6.825674 10.485852 38 1 0 0.658219 5.825469 11.985942 39 1 0 3.170010 4.940428 8.605503 40 1 0 1.475476 5.924331 7.098226 41 1 0 1.961264 8.705584 2.430014 42 1 0 0.485217 10.953928 -0.909471 43 1 0 -1.559169 11.555854 0.432585 44 1 0 -0.946218 11.045175 4.900594 45 1 0 -0.210348 10.061415 6.177530 46 1 0 -0.494414 6.482331 3.614641 47 1 0 -2.270201 6.502733 3.599928 48 1 0 -1.364942 7.426549 2.389923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903993 0.000000 3 F 8.727939 5.419677 0.000000 4 O 4.649203 4.244114 4.789924 0.000000 5 N 5.471702 3.866105 5.515412 2.843468 0.000000 6 N 5.993278 5.175553 6.092761 3.092525 1.352353 7 N 7.660447 5.274886 5.430550 4.464156 2.190557 8 N 2.553190 5.243513 7.421432 2.764552 4.375424 9 N 9.348870 12.642999 13.126605 8.980585 10.105221 10 C 7.268664 5.814322 5.997282 4.048197 2.083768 11 C 6.607155 3.970397 5.091891 3.779887 1.344183 12 C 4.096336 3.020898 5.802445 2.419234 1.447646 13 C 4.035527 2.884005 4.879450 1.404463 2.488583 14 C 2.848894 2.997854 5.891240 2.441298 3.846256 15 C 3.717753 3.809012 5.631758 2.953810 5.045621 16 C 1.733274 4.215091 7.178954 2.944337 4.279875 17 C 1.718017 6.318425 9.539336 4.985412 5.939618 18 C 2.539616 6.326621 8.790701 4.078104 5.342839 19 C 8.191633 11.531858 12.233489 7.951559 9.114035 20 C 3.986085 7.607001 9.482443 4.744894 6.035454 21 C 4.704329 8.679785 10.820242 6.054683 7.004588 22 C 6.078636 9.902047 11.610962 6.935527 7.903089 23 C 6.760636 10.171904 11.196313 6.737336 7.951038 24 C 6.292519 9.279642 9.909663 5.591493 7.112052 25 C 4.975496 7.966984 8.981576 4.463047 6.105691 26 C 5.265136 2.373895 3.622762 2.358807 2.976315 27 C 6.429348 3.622433 2.346908 2.646293 3.596909 28 C 7.599699 4.074822 1.344864 4.030553 4.596215 29 C 7.843451 3.614765 2.351543 4.944202 5.069112 30 C 6.923684 2.342258 3.608191 4.795860 4.647265 31 C 5.599816 1.354632 4.065329 3.685045 3.638140 32 H 8.069176 6.889141 6.623172 4.774529 3.125361 33 H 6.765541 3.344291 4.896764 4.259964 2.133180 34 H 4.127191 4.781751 5.735803 0.974260 3.238505 35 H 2.848792 2.275447 6.230736 3.357443 4.114831 36 H 2.453907 7.229167 10.618191 6.047957 6.864861 37 H 4.432369 8.683847 11.343222 6.555987 7.250995 38 H 6.777349 10.756373 12.650062 7.952358 8.740792 39 H 7.114992 9.724826 9.754365 5.780519 7.444100 40 H 4.914955 7.361371 7.989656 3.627749 5.629994 41 H 6.571664 4.511207 2.587088 2.247732 3.718858 42 H 8.877627 4.500907 2.596491 5.987627 6.031009 43 H 7.363001 2.555093 4.506524 5.765279 5.380731 44 H 4.130772 2.333189 6.146310 3.360561 2.075388 45 H 3.541806 3.867854 6.737283 2.709446 2.045855 46 H 4.208407 4.652236 5.517095 2.615863 5.169974 47 H 3.467356 4.384643 6.609548 3.938382 5.954717 48 H 4.613249 3.474771 4.914454 3.348094 5.237603 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.473058 6.431834 0.000000 9 N 9.129071 11.227459 7.624324 0.000000 10 C 1.320056 1.359438 5.759445 9.917522 0.000000 11 C 2.203398 1.321497 5.649850 11.283856 2.088225 12 C 2.438203 3.602022 3.345521 9.962412 3.475000 13 C 3.300603 4.375986 2.955666 9.967519 4.273135 14 C 4.630474 5.868196 2.474336 10.036668 5.726770 15 C 5.748311 6.878672 3.182319 10.375257 6.761156 16 C 4.756896 6.436722 1.302941 8.885058 6.015777 17 C 6.083516 8.071482 2.305146 7.760266 7.401604 18 C 5.280690 7.384587 1.379648 6.862065 6.587739 19 C 8.206776 10.361065 6.482077 1.159852 9.080318 20 C 5.645408 7.872877 2.463322 5.387470 6.876214 21 C 6.530419 8.781485 3.726346 4.831199 7.723305 22 C 7.237849 9.493292 4.871041 3.508690 8.325000 23 C 7.161931 9.377354 5.079544 2.595300 8.154689 24 C 6.362378 8.529428 4.247541 3.509293 7.352861 25 C 5.553071 7.738219 2.868473 4.832048 6.673230 26 C 3.993324 4.276000 4.420664 11.308483 4.589960 27 C 4.333409 4.331921 5.187553 11.482286 4.665351 28 C 5.395215 4.861596 6.538614 12.796806 5.476309 29 C 6.089051 5.319160 7.208922 13.881789 6.153820 30 C 5.852878 5.269808 6.681974 13.747556 6.096612 31 C 4.873490 4.766850 5.351286 12.526173 5.363393 32 H 2.099295 2.151362 6.393404 9.637698 1.080836 33 H 3.231556 2.148723 6.123957 12.220174 3.147811 34 H 3.266229 5.015353 1.926456 8.129389 4.388916 35 H 5.106411 6.101151 3.316518 10.930778 6.141708 36 H 6.955222 8.969285 3.347919 7.718607 8.262446 37 H 6.895787 9.101119 4.065820 5.634859 8.113877 38 H 8.056311 10.295553 5.827870 3.491282 9.113491 39 H 6.623482 8.677610 4.887656 3.492312 7.491880 40 H 5.165228 7.235613 2.525448 5.645573 6.255905 41 H 4.126172 4.411448 4.937805 10.681327 4.472500 42 H 7.025102 6.025941 8.283634 14.884296 6.961523 43 H 6.651916 5.947169 7.440751 14.657262 6.870070 44 H 3.262622 3.968884 4.036976 10.875299 4.124933 45 H 2.522301 4.196040 2.737388 9.113629 3.755956 46 H 5.645040 6.909877 3.002224 9.651592 6.642937 47 H 6.656218 7.875430 3.486560 10.576311 7.732232 48 H 6.074729 6.861065 4.184847 11.331559 6.938861 11 12 13 14 15 11 C 0.000000 12 C 2.522708 0.000000 13 C 3.345976 1.553556 0.000000 14 C 4.760568 2.549279 1.563825 0.000000 15 C 5.839114 3.921329 2.560252 1.535523 0.000000 16 C 5.442975 2.968017 2.521202 1.506477 2.487531 17 C 7.220632 4.774801 4.810203 3.917139 4.684038 18 C 6.668104 4.355201 4.256237 3.668891 4.359720 19 C 10.329829 8.891902 8.889016 8.909415 9.277188 20 C 7.372138 5.318704 5.261236 4.931410 5.495156 21 C 8.340722 6.338590 6.491919 6.137557 6.787158 22 C 9.211539 7.410187 7.553976 7.334027 7.902589 23 C 9.215014 7.603607 7.587719 7.528123 7.942604 24 C 8.347950 6.779892 6.569752 6.589209 6.879301 25 C 7.383790 5.594684 5.322188 5.229830 5.568207 26 C 3.218309 2.512401 1.526216 2.538084 3.003519 27 C 3.605581 3.567729 2.533147 3.629255 3.682339 28 C 4.237254 4.702492 3.806441 4.778965 4.685020 29 C 4.539651 5.064335 4.351010 5.133792 5.126188 30 C 4.232638 4.383378 3.849062 4.427606 4.658880 31 C 3.575704 3.107869 2.562988 3.125070 3.625072 32 H 3.131872 4.461643 5.200937 6.636323 7.615684 33 H 1.080476 2.854950 3.538772 4.813013 5.838121 34 H 4.374300 2.655186 1.924558 2.488223 3.076041 35 H 4.872917 2.750089 2.166470 1.092112 2.154511 36 H 8.144573 5.732783 5.869215 4.953809 5.683961 37 H 8.578843 6.487863 6.781128 6.303493 7.067125 38 H 10.039190 8.262482 8.510349 8.263416 8.883000 39 H 8.601537 7.243153 6.914476 7.064463 7.216377 40 H 6.851354 5.129212 4.619280 4.608378 4.789537 41 H 3.912479 3.807813 2.725399 3.871166 3.833167 42 H 5.363147 6.108916 5.433867 6.185450 6.094057 43 H 4.887528 5.066449 4.698346 5.102179 5.371918 44 H 2.733833 1.090372 2.190345 2.807972 4.226893 45 H 3.309064 1.090315 2.180505 2.761838 4.198603 46 H 6.023213 4.220463 2.781730 2.169498 1.092031 47 H 6.795335 4.715409 3.510897 2.171549 1.092348 48 H 5.800456 4.242393 2.824844 2.173992 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431313 0.000000 18 C 2.226551 1.365994 0.000000 19 C 7.734914 6.613674 5.702217 0.000000 20 C 3.596570 2.537511 1.474681 4.227617 0.000000 21 C 4.716947 3.034778 2.503557 3.719592 1.400250 22 C 5.972922 4.411627 3.775467 2.453555 2.420878 23 C 6.316446 5.202722 4.266777 1.435448 2.792170 24 C 5.538469 4.939345 3.764798 2.453812 2.421007 25 C 4.155850 3.756632 2.486849 3.720134 1.399858 26 C 3.866626 6.243110 5.748626 10.259168 6.749735 27 C 4.882224 7.240962 6.555124 10.498815 7.364336 28 C 6.137898 8.534816 7.909157 11.834693 8.745859 29 C 6.585720 8.991373 8.551420 12.880150 9.539449 30 C 5.874149 8.214030 7.955352 12.694392 9.080020 31 C 4.527742 6.848204 6.598218 11.451607 7.747404 32 H 6.811874 8.020876 7.118601 8.895744 7.198485 33 H 5.697774 7.609083 7.193382 11.234955 8.049695 34 H 2.453208 4.195515 3.175753 7.072245 3.772567 35 H 2.120042 4.267263 4.329097 9.790101 5.699087 36 H 3.489716 1.079777 2.208774 6.611388 2.940054 37 H 4.822911 2.753571 2.729236 4.584751 2.161139 38 H 6.859536 5.077135 4.648626 2.675357 3.403677 39 H 6.179911 5.875692 4.633384 2.675771 3.403981 40 H 3.778617 4.023022 2.686498 4.593631 2.150933 41 H 4.904157 7.143606 6.283711 9.740952 6.905866 42 H 7.650914 10.059185 9.629267 13.898823 10.611357 43 H 6.517730 8.773058 8.654841 13.586101 9.854581 44 H 3.356386 5.095674 4.951289 9.788168 6.059576 45 H 2.579358 3.930706 3.508941 8.030152 4.423364 46 H 2.771824 4.805907 4.202485 8.590595 5.102944 47 H 2.697449 4.501120 4.416732 9.468439 5.611681 48 H 3.440368 5.716522 5.412542 10.249771 6.538545 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407635 1.399688 0.000000 24 C 2.789228 2.426696 1.399139 0.000000 25 C 2.414392 2.789157 2.407577 1.386123 0.000000 26 C 8.006026 9.042639 8.998359 7.905071 6.702847 27 C 8.679168 9.581488 9.338090 8.132307 7.057079 28 C 10.062364 10.964795 10.698624 9.472702 8.421880 29 C 10.818490 11.820608 11.681313 10.510857 9.378536 30 C 10.293873 11.396529 11.419820 10.343466 9.121528 31 C 8.937367 10.064452 10.147910 9.122182 7.867846 32 H 7.956695 8.390344 8.114648 7.365811 6.877500 33 H 9.046893 10.005244 10.067555 9.182754 8.135294 34 H 5.091945 5.978582 5.818535 4.709446 3.527078 35 H 6.793388 8.061482 8.385746 7.534705 6.162446 36 H 2.942614 4.261958 5.272389 5.281490 4.281298 37 H 1.084402 2.133402 3.385694 3.873394 3.401978 38 H 2.146851 1.083864 2.157573 3.408471 3.872995 39 H 3.873207 3.408584 2.157013 1.083986 2.147644 40 H 3.395685 3.872709 3.390758 2.142450 1.083569 41 H 8.239386 9.026779 8.651443 7.392919 6.419528 42 H 11.896498 12.887473 12.720176 11.530076 10.419679 43 H 11.021429 12.176257 12.282908 11.252895 9.998220 44 H 6.996915 8.149285 8.469663 7.717730 6.493535 45 H 5.341711 6.429208 6.724796 6.024404 4.851605 46 H 6.461687 7.448823 7.319195 6.159520 4.928044 47 H 6.817014 7.974564 8.117440 7.144948 5.828593 48 H 7.844170 8.946304 8.938150 7.824755 6.542672 26 27 28 29 30 26 C 0.000000 27 C 1.393743 0.000000 28 C 2.405788 1.385308 0.000000 29 C 2.825197 2.428895 1.384947 0.000000 30 C 2.443012 2.785969 2.380743 1.390399 0.000000 31 C 1.394878 2.378958 2.720502 2.394059 1.384305 32 H 5.560141 5.493229 6.270848 7.038310 7.091686 33 H 3.049563 3.542969 3.917748 3.899496 3.445966 34 H 3.196794 3.609153 4.993497 5.876994 5.634958 35 H 2.758408 4.040113 4.998650 5.055685 4.099449 36 H 7.296748 8.316147 9.604965 10.031149 9.209321 37 H 8.304656 9.118503 10.487314 11.129058 10.480113 38 H 10.013961 10.597621 11.981806 12.807488 12.337688 39 H 8.132156 8.174965 9.462318 10.593279 10.567508 40 H 5.898414 6.137855 7.480929 8.486487 8.320499 41 H 2.146025 1.081633 2.145996 3.402896 3.867495 42 H 3.908178 3.404864 2.147680 1.083164 2.162240 43 H 3.410118 3.868864 3.377283 2.162219 1.083388 44 H 2.752572 3.992774 4.928303 4.987546 4.058885 45 H 3.461339 4.469136 5.690045 6.121598 5.430914 46 H 3.332379 3.678426 4.770699 5.476145 5.248309 47 H 4.010180 4.743009 5.666760 5.989966 5.425534 48 H 2.668753 3.205875 3.956692 4.270947 3.875638 31 32 33 34 35 31 C 0.000000 32 H 6.400296 0.000000 33 H 2.983958 4.162691 0.000000 34 H 4.434798 5.024740 4.939317 0.000000 35 H 2.823808 7.125641 4.718173 3.491055 0.000000 36 H 7.845845 8.834886 8.537918 5.235733 5.212331 37 H 9.101453 8.414400 9.218563 5.622414 6.806276 38 H 10.990977 9.136795 10.837008 6.999300 8.928260 39 H 9.422684 7.413727 9.462884 4.996048 8.072205 40 H 7.124824 6.524570 7.563003 2.752514 5.623845 41 H 3.367011 5.155043 4.125826 3.169545 4.522609 42 H 3.386797 7.796806 4.661504 6.930408 6.062976 43 H 2.135599 7.884254 3.961990 6.556530 4.572147 44 H 2.821557 5.160977 2.696435 3.633633 2.562740 45 H 4.113790 4.605218 3.796805 2.539764 3.070243 46 H 4.258940 7.389666 6.179887 2.648039 3.061397 47 H 4.432687 8.586387 6.758227 3.889266 2.512528 48 H 3.076778 7.833450 5.640681 3.743049 2.474043 36 37 38 39 40 36 H 0.000000 37 H 2.336582 0.000000 38 H 4.726886 2.457390 0.000000 39 H 6.291863 4.957339 4.303459 0.000000 40 H 4.747491 4.298100 4.956556 2.472123 0.000000 41 H 8.219340 8.790229 10.065224 7.333085 5.455599 42 H 11.095077 12.212131 13.878858 11.571734 9.507927 43 H 9.719295 11.123968 13.085647 11.529335 9.238717 44 H 5.985746 7.000254 8.945485 8.242428 6.075955 45 H 4.836213 5.447345 7.241222 6.598968 4.561266 46 H 5.816781 6.899192 8.475772 6.380766 4.040693 47 H 5.393103 7.007458 8.908398 7.555956 5.157784 48 H 6.714345 8.125886 9.936811 8.085791 5.700242 41 42 43 44 45 41 H 0.000000 42 H 4.287881 0.000000 43 H 4.950475 2.518520 0.000000 44 H 4.475590 5.984496 4.538679 0.000000 45 H 4.538507 7.176766 6.087450 1.771963 0.000000 46 H 3.518032 6.436027 6.082747 4.762074 4.411228 47 H 4.911878 6.909425 6.005969 4.906979 4.852961 48 H 3.563872 5.172185 4.573844 4.424167 4.756214 46 47 48 46 H 0.000000 47 H 1.775965 0.000000 48 H 1.774627 1.771170 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319198 0.0729723 0.0655463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4779931800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4355369561 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000165 -0.000012 -0.000023 Rot= 1.000000 -0.000001 0.000001 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 1835. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3432 1991. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 1835. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2848 2399. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000402 0.000001641 0.000000801 2 9 0.000000308 0.000002392 0.000000285 3 9 -0.000001595 -0.000001647 -0.000001788 4 8 -0.000005549 0.000003449 -0.000000117 5 7 -0.000000771 -0.000003192 0.000005086 6 7 0.000005111 -0.000000107 0.000000057 7 7 0.000003987 -0.000000121 0.000000019 8 7 -0.000001496 -0.000003403 0.000003070 9 7 0.000005219 -0.000004899 0.000001629 10 6 -0.000000560 -0.000004437 0.000002388 11 6 0.000001430 0.000002195 -0.000006726 12 6 0.000003602 -0.000002168 0.000000736 13 6 0.000007327 0.000000447 0.000000444 14 6 -0.000002862 -0.000005155 -0.000001520 15 6 0.000000008 0.000003661 0.000001443 16 6 -0.000002145 0.000004908 -0.000002080 17 6 0.000002429 0.000001582 -0.000000682 18 6 -0.000000531 -0.000000307 0.000004308 19 6 -0.000008221 0.000000327 -0.000006881 20 6 0.000000373 0.000000191 -0.000000121 21 6 -0.000000998 0.000002090 -0.000005079 22 6 0.000003562 -0.000002085 0.000000086 23 6 0.000002001 -0.000003705 0.000001033 24 6 0.000000202 -0.000000587 -0.000001033 25 6 -0.000000420 0.000000027 0.000001052 26 6 0.000000233 -0.000001053 0.000002430 27 6 -0.000000002 -0.000001162 0.000000159 28 6 0.000000562 -0.000000635 -0.000001089 29 6 -0.000004733 0.000004103 -0.000000141 30 6 0.000002258 0.000001100 -0.000003497 31 6 -0.000002942 0.000003489 0.000001892 32 1 0.000001213 -0.000002902 -0.000002021 33 1 0.000000718 0.000000723 0.000000293 34 1 -0.000000042 0.000001677 -0.000003727 35 1 -0.000001970 0.000002550 0.000000424 36 1 0.000000517 0.000000317 0.000001832 37 1 0.000001779 -0.000001098 -0.000001185 38 1 0.000002014 -0.000001827 -0.000001186 39 1 -0.000003722 -0.000001970 0.000000082 40 1 -0.000002280 -0.000001307 -0.000000382 41 1 0.000000264 -0.000000318 0.000000696 42 1 -0.000000968 0.000000982 0.000002319 43 1 0.000000313 0.000000729 0.000001320 44 1 0.000002574 0.000000384 0.000000070 45 1 0.000002039 0.000001543 0.000001642 46 1 -0.000002273 0.000000703 -0.000000155 47 1 -0.000003363 0.000001118 0.000000953 48 1 -0.000002197 0.000001759 0.000002856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008221 RMS 0.000002506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007641 RMS 0.000001449 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 DE= -1.66D-08 DEPred=-1.77D-08 R= 9.40D-01 Trust test= 9.40D-01 RLast= 1.60D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00035 0.00169 0.00303 0.00402 Eigenvalues --- 0.00488 0.00530 0.00658 0.00854 0.00931 Eigenvalues --- 0.01011 0.01238 0.01465 0.01507 0.01659 Eigenvalues --- 0.01779 0.01831 0.01940 0.01962 0.02033 Eigenvalues --- 0.02064 0.02102 0.02176 0.02205 0.02240 Eigenvalues --- 0.02253 0.02375 0.02452 0.02519 0.02675 Eigenvalues --- 0.03042 0.03060 0.03206 0.03443 0.03940 Eigenvalues --- 0.04204 0.04469 0.04881 0.04983 0.05077 Eigenvalues --- 0.05315 0.05431 0.05440 0.06053 0.06620 Eigenvalues --- 0.07014 0.07394 0.07628 0.08252 0.09377 Eigenvalues --- 0.10626 0.11537 0.12063 0.12523 0.13381 Eigenvalues --- 0.13840 0.14391 0.14540 0.14755 0.14935 Eigenvalues --- 0.15210 0.15593 0.15683 0.15857 0.15905 Eigenvalues --- 0.16049 0.17137 0.17463 0.17653 0.18546 Eigenvalues --- 0.19119 0.19599 0.20450 0.21064 0.21621 Eigenvalues --- 0.21880 0.22335 0.22681 0.22803 0.23092 Eigenvalues --- 0.23549 0.23908 0.24172 0.25694 0.25947 Eigenvalues --- 0.26470 0.26764 0.27103 0.28291 0.29912 Eigenvalues --- 0.30492 0.31174 0.31543 0.32310 0.32990 Eigenvalues --- 0.33314 0.33691 0.34199 0.34461 0.34657 Eigenvalues --- 0.34941 0.35075 0.35274 0.35433 0.35534 Eigenvalues --- 0.35612 0.35652 0.35693 0.35997 0.36045 Eigenvalues --- 0.36393 0.36913 0.37317 0.38194 0.38975 Eigenvalues --- 0.39473 0.40116 0.41049 0.41644 0.42931 Eigenvalues --- 0.43540 0.43681 0.44621 0.45310 0.45472 Eigenvalues --- 0.46836 0.47400 0.48077 0.48689 0.49136 Eigenvalues --- 0.49761 0.50476 0.52325 0.52529 0.58482 Eigenvalues --- 0.59174 0.63123 1.25009 Eigenvalue 1 is 1.36D-10 Eigenvector: D65 D73 D74 D67 D22 1 0.23657 0.22674 0.21149 0.20832 0.19136 D20 D75 D34 D41 D76 1 -0.18828 0.18330 0.18140 -0.16839 0.16804 En-DIIS/RFO-DIIS IScMMF= 0 using points: 216 215 214 213 212 RFO step: Lambda=-8.90231599D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01484 0.00767 0.00732 0.00449 0.96568 Iteration 1 RMS(Cart)= 0.00009811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27541 0.00000 0.00000 -0.00001 0.00000 3.27541 R2 3.24658 0.00000 0.00000 -0.00001 0.00000 3.24658 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54142 R5 2.65405 -0.00001 -0.00002 -0.00001 -0.00003 2.65402 R6 1.84108 0.00000 -0.00001 -0.00003 -0.00003 1.84105 R7 2.55558 0.00000 0.00000 -0.00001 -0.00001 2.55557 R8 2.54014 0.00001 0.00001 -0.00001 0.00000 2.54014 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 -0.00001 0.00001 0.00000 2.49455 R11 2.56897 0.00000 0.00000 -0.00001 0.00000 2.56896 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46220 0.00000 0.00000 0.00000 0.00001 2.46221 R14 2.60716 0.00000 0.00000 0.00001 0.00001 2.60717 R15 2.19180 0.00001 0.00001 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00000 -0.00001 -0.00001 2.04180 R18 2.93580 0.00000 0.00000 0.00000 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00001 0.00000 2.06051 R20 2.06040 0.00000 0.00000 0.00001 0.00001 2.06041 R21 2.95520 0.00001 0.00003 0.00001 0.00003 2.95523 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90172 0.00000 -0.00001 -0.00003 -0.00004 2.90168 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00001 0.00000 0.00001 2.06380 R26 2.06364 0.00000 0.00000 0.00001 0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00001 2.06424 R28 2.06411 0.00000 -0.00001 0.00000 -0.00001 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 -0.00001 -0.00001 2.04048 R31 2.78674 0.00000 0.00000 0.00001 0.00000 2.78675 R32 2.71260 0.00000 -0.00001 0.00001 0.00000 2.71260 R33 2.64609 0.00000 -0.00001 -0.00001 -0.00002 2.64607 R34 2.64535 0.00000 0.00000 -0.00001 -0.00001 2.64534 R35 2.61840 0.00000 0.00001 0.00000 0.00001 2.61841 R36 2.04922 0.00000 0.00000 0.00000 -0.00001 2.04922 R37 2.64503 0.00000 -0.00001 0.00000 -0.00001 2.64502 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04844 0.00000 -0.00001 0.00000 -0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63379 0.00000 0.00001 0.00000 0.00001 2.63380 R44 2.63594 0.00000 0.00001 -0.00001 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00001 0.00000 0.00001 2.61718 R48 2.62747 0.00000 -0.00001 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 -0.00001 2.04688 R50 2.61596 0.00000 0.00001 0.00000 0.00001 2.61596 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00001 0.00002 1.56333 A2 1.86067 0.00000 0.00000 -0.00002 -0.00002 1.86065 A3 1.91279 0.00000 0.00000 0.00002 0.00002 1.91281 A4 2.11295 0.00000 -0.00001 -0.00001 -0.00001 2.11293 A5 2.25557 0.00000 0.00000 -0.00001 -0.00001 2.25556 A6 1.78836 0.00000 0.00000 -0.00002 -0.00001 1.78835 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95767 0.00000 0.00001 0.00000 0.00000 1.95767 A9 2.00894 0.00000 0.00000 0.00001 0.00001 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15146 0.00000 0.00000 -0.00001 -0.00001 2.15145 A12 1.92895 0.00000 -0.00001 0.00000 -0.00001 1.92893 A13 2.14437 0.00000 0.00000 0.00001 0.00001 2.14438 A14 2.20984 0.00000 0.00001 -0.00001 0.00000 2.20985 A15 1.95449 0.00000 0.00000 -0.00002 -0.00001 1.95448 A16 1.90068 0.00000 0.00000 -0.00002 -0.00002 1.90066 A17 1.86026 0.00000 -0.00001 0.00002 0.00000 1.86026 A18 1.93133 0.00000 -0.00001 0.00000 -0.00001 1.93132 A19 1.91785 0.00000 0.00002 -0.00001 0.00001 1.91787 A20 1.89710 0.00000 0.00000 0.00003 0.00003 1.89713 A21 1.91356 0.00000 0.00000 0.00002 0.00001 1.91357 A22 1.92945 0.00000 0.00000 -0.00002 -0.00001 1.92943 A23 1.86963 0.00000 -0.00001 -0.00001 -0.00001 1.86962 A24 1.91502 0.00000 0.00000 -0.00001 -0.00001 1.91501 A25 1.90808 0.00000 0.00001 0.00002 0.00003 1.90811 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 -0.00002 -0.00002 1.94409 A28 1.92663 0.00000 0.00000 0.00001 0.00001 1.92664 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 -0.00002 -0.00002 1.91483 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.88994 0.00000 0.00000 0.00003 0.00003 1.88997 A33 1.92283 0.00000 0.00001 0.00001 0.00001 1.92284 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92532 A35 1.92877 0.00000 -0.00001 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 -0.00001 -0.00001 -0.00001 1.98476 A40 2.14635 0.00000 0.00001 -0.00001 0.00000 2.14635 A41 2.15196 0.00000 0.00000 0.00002 0.00001 2.15198 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92594 A43 2.10974 0.00000 0.00001 0.00002 0.00003 2.10977 A44 2.24728 0.00000 -0.00001 -0.00001 -0.00002 2.24726 A45 1.99295 0.00000 0.00000 0.00001 0.00000 1.99295 A46 2.08176 0.00000 -0.00001 -0.00002 -0.00002 2.08174 A47 2.20843 0.00000 0.00001 0.00001 0.00002 2.20845 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09042 0.00000 0.00001 -0.00001 0.00000 2.09042 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 -0.00001 -0.00001 -0.00001 2.10027 A53 2.07645 0.00000 0.00000 0.00001 0.00002 2.07646 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09922 0.00000 0.00001 0.00001 0.00002 2.09924 A56 2.09598 0.00000 -0.00001 -0.00001 -0.00002 2.09596 A57 2.09184 0.00000 0.00000 0.00001 0.00002 2.09186 A58 2.09287 0.00000 0.00000 -0.00001 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0.00000 0.00001 -0.00003 -0.00003 -0.02887 D49 -3.13851 0.00000 0.00000 -0.00005 -0.00005 -3.13856 D50 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 D51 -1.06626 0.00000 0.00000 -0.00002 -0.00002 -1.06629 D52 -2.13108 0.00000 0.00001 -0.00001 0.00000 -2.13108 D53 1.04244 0.00000 0.00000 -0.00002 -0.00002 1.04242 D54 1.00701 0.00000 -0.00001 -0.00008 -0.00008 1.00693 D55 3.10349 0.00000 0.00000 -0.00008 -0.00008 3.10341 D56 -1.08916 0.00000 -0.00001 -0.00008 -0.00009 -1.08925 D57 -1.13157 0.00000 -0.00001 -0.00006 -0.00007 -1.13164 D58 0.96490 0.00000 0.00000 -0.00006 -0.00006 0.96484 D59 3.05544 0.00000 -0.00001 -0.00007 -0.00007 3.05536 D60 3.08498 0.00000 -0.00001 -0.00009 -0.00009 3.08488 D61 -1.10173 0.00000 0.00000 -0.00009 -0.00009 -1.10182 D62 0.98880 0.00000 -0.00001 -0.00009 -0.00010 0.98870 D63 2.36959 0.00000 0.00006 -0.00005 0.00001 2.36960 D64 -0.78754 0.00000 0.00002 -0.00002 0.00000 -0.78753 D65 -1.76467 0.00000 0.00006 -0.00008 -0.00002 -1.76470 D66 1.36139 0.00000 0.00002 -0.00005 -0.00003 1.36136 D67 0.30956 0.00000 0.00006 -0.00007 -0.00001 0.30955 D68 -2.84756 0.00000 0.00002 -0.00004 -0.00002 -2.84758 D69 -0.01464 0.00000 -0.00001 0.00001 0.00000 -0.01465 D70 3.13767 0.00000 -0.00003 -0.00001 -0.00003 3.13764 D71 3.10446 0.00000 -0.00002 -0.00002 -0.00004 3.10441 D72 -0.02641 0.00000 -0.00003 -0.00004 -0.00008 -0.02649 D73 2.83203 0.00000 -0.00004 -0.00006 -0.00010 2.83193 D74 -0.30736 0.00000 -0.00004 -0.00006 -0.00010 -0.30746 D75 -0.32078 0.00000 -0.00003 -0.00004 -0.00007 -0.32085 D76 2.82302 0.00000 -0.00003 -0.00004 -0.00007 2.82295 D77 3.13257 0.00000 0.00000 0.00004 0.00004 3.13261 D78 -0.02759 0.00000 0.00002 0.00005 0.00006 -0.02753 D79 -0.01122 0.00000 0.00000 0.00004 0.00004 -0.01118 D80 3.11181 0.00000 0.00002 0.00005 0.00007 3.11187 D81 -3.13621 0.00000 0.00000 -0.00002 -0.00002 -3.13623 D82 -0.00110 0.00000 -0.00002 0.00000 -0.00002 -0.00111 D83 0.00754 0.00000 0.00000 -0.00003 -0.00002 0.00752 D84 -3.14052 0.00000 -0.00002 0.00000 -0.00002 -3.14054 D85 0.00728 0.00000 0.00000 -0.00002 -0.00002 0.00726 D86 3.13920 0.00000 0.00001 -0.00001 0.00000 3.13920 D87 -3.11599 0.00000 -0.00002 -0.00003 -0.00005 -3.11604 D88 0.01592 0.00000 -0.00001 -0.00001 -0.00003 0.01590 D89 3.13800 0.00000 -0.00001 0.00003 0.00002 3.13802 D90 0.00041 0.00000 0.00000 -0.00001 -0.00001 0.00040 D91 0.00606 0.00000 -0.00002 0.00002 0.00000 0.00606 D92 -3.13153 0.00000 0.00000 -0.00003 -0.00003 -3.13156 D93 3.14157 0.00000 0.00001 -0.00002 -0.00001 3.14156 D94 0.00312 0.00000 0.00003 -0.00003 0.00000 0.00312 D95 -0.00402 0.00000 0.00000 0.00003 0.00002 -0.00400 D96 3.14071 0.00000 0.00002 0.00002 0.00004 3.14074 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D98 -3.13511 0.00000 0.00002 -0.00003 -0.00001 -3.13512 D99 3.13843 0.00000 -0.00002 0.00000 -0.00002 3.13841 D100 0.00334 0.00000 0.00000 -0.00002 -0.00002 0.00332 D101 -3.10962 0.00000 -0.00001 -0.00001 -0.00003 -3.10965 D102 0.02721 0.00000 -0.00003 -0.00003 -0.00006 0.02715 D103 0.00176 0.00000 -0.00001 0.00000 -0.00001 0.00175 D104 3.13859 0.00000 -0.00002 -0.00002 -0.00004 3.13855 D105 -0.02217 0.00000 0.00000 0.00002 0.00002 -0.02214 D106 3.10869 0.00000 0.00001 0.00002 0.00003 3.10872 D107 -3.13279 0.00000 -0.00001 0.00001 0.00000 -3.13279 D108 -0.00194 0.00000 0.00000 0.00001 0.00001 -0.00193 D109 3.13915 0.00000 0.00003 -0.00004 -0.00001 3.13914 D110 -0.00045 0.00000 0.00002 -0.00002 0.00000 -0.00044 D111 0.00236 0.00000 0.00004 -0.00002 0.00002 0.00238 D112 -3.13724 0.00000 0.00004 0.00000 0.00004 -3.13721 D113 -3.14040 0.00000 -0.00003 0.00005 0.00002 -3.14038 D114 0.00064 0.00000 -0.00003 0.00007 0.00004 0.00068 D115 -0.00081 0.00000 -0.00003 0.00003 0.00000 -0.00081 D116 3.14023 0.00000 -0.00003 0.00005 0.00002 3.14026 D117 0.00067 0.00000 0.00002 -0.00002 0.00000 0.00067 D118 3.14114 0.00000 0.00002 0.00000 0.00002 3.14116 D119 -3.14036 0.00000 0.00002 -0.00004 -0.00003 -3.14039 D120 0.00010 0.00000 0.00002 -0.00003 0.00000 0.00010 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 -0.00001 -0.00001 -0.00002 -0.00875 D124 -3.13977 0.00000 -0.00001 -0.00001 -0.00002 -3.13979 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000564 0.000006 NO RMS Displacement 0.000098 0.000004 NO Predicted change in Energy=-1.263615D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992864 7.927692 6.677153 2 9 0 -2.007195 10.812250 2.835678 3 9 0 2.411888 9.469783 -0.000247 4 8 0 1.073001 8.393472 4.471010 5 7 0 1.117277 11.169580 5.084533 6 7 0 2.151612 10.906378 5.915031 7 7 0 2.699903 12.550533 4.462627 8 7 0 -0.511356 7.358147 6.486194 9 7 0 3.789757 4.281954 11.978680 10 6 0 3.071516 11.759012 5.503522 11 6 0 1.464337 12.145097 4.227359 12 6 0 -0.104905 10.396112 5.145272 13 6 0 -0.064483 9.169035 4.193341 14 6 0 -1.365156 8.319388 4.372088 15 6 0 -1.373593 7.104178 3.433496 16 6 0 -1.499327 7.859252 5.800284 17 6 0 -2.209262 7.235710 8.040496 18 6 0 -0.890948 7.007116 7.765308 19 6 0 2.997853 4.744335 11.268500 20 6 0 0.109681 6.429014 8.681404 21 6 0 -0.108368 6.398587 10.064228 22 6 0 0.832863 5.843787 10.916387 23 6 0 2.017521 5.316275 10.389671 24 6 0 2.251239 5.348913 9.010577 25 6 0 1.300556 5.902555 8.167356 26 6 0 0.062377 9.652439 2.751277 27 6 0 1.187906 9.325617 1.997019 28 6 0 1.313114 9.799877 0.701458 29 6 0 0.352704 10.600395 0.105746 30 6 0 -0.775834 10.932612 0.846848 31 6 0 -0.899426 10.457743 2.141272 32 1 0 4.042535 11.816259 5.974745 33 1 0 0.795053 12.524485 3.468712 34 1 0 0.904892 7.946745 5.320317 35 1 0 -2.219792 8.956924 4.135734 36 1 0 -2.757772 7.022098 8.945713 37 1 0 -1.011534 6.825758 10.485817 38 1 0 0.658321 5.825702 11.985949 39 1 0 3.169937 4.940358 8.605495 40 1 0 1.475346 5.924178 7.098196 41 1 0 1.961294 8.705685 2.430018 42 1 0 0.485138 10.953934 -0.909492 43 1 0 -1.559227 11.555830 0.432575 44 1 0 -0.946181 11.045193 4.900598 45 1 0 -0.210388 10.061361 6.177558 46 1 0 -0.494310 6.482402 3.614590 47 1 0 -2.270102 6.502684 3.599950 48 1 0 -1.364955 7.426569 2.389916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903993 0.000000 3 F 8.727947 5.419684 0.000000 4 O 4.649223 4.244102 4.789907 0.000000 5 N 5.471703 3.866182 5.515462 2.843439 0.000000 6 N 5.993248 5.175611 6.092787 3.092457 1.352349 7 N 7.660442 5.274975 5.430581 4.464083 2.190548 8 N 2.553180 5.243532 7.421474 2.764607 4.375400 9 N 9.348878 12.642938 13.126567 8.980559 10.104988 10 C 7.268640 5.814384 5.997262 4.048087 2.083754 11 C 6.607165 3.970490 5.091936 3.779841 1.344184 12 C 4.096347 3.020944 5.802473 2.419227 1.447644 13 C 4.035551 2.884013 4.879451 1.404445 2.488566 14 C 2.848891 2.997855 5.891247 2.441287 3.846252 15 C 3.717732 3.809020 5.631744 2.953733 5.045578 16 C 1.733273 4.215093 7.178968 2.944356 4.279859 17 C 1.718015 6.318433 9.539374 4.985468 5.939606 18 C 2.539604 6.326634 8.790751 4.078171 5.342811 19 C 8.191637 11.531808 12.233474 7.951549 9.113824 20 C 3.986080 7.606998 9.482483 4.744944 6.035370 21 C 4.704333 8.679740 10.820240 6.054691 7.004423 22 C 6.078647 9.901990 11.610946 6.935520 7.902878 23 C 6.760639 10.171867 11.196318 6.737344 7.950856 24 C 6.292502 9.279638 9.909709 5.591534 7.111952 25 C 4.975473 7.967001 8.981643 4.463118 6.105649 26 C 5.265145 2.373902 3.622769 2.358780 2.976343 27 C 6.429361 3.622443 2.346910 2.646267 3.596934 28 C 7.599701 4.074830 1.344863 4.030528 4.596280 29 C 7.843440 3.614765 2.351544 4.944175 5.069208 30 C 6.923672 2.342260 3.608187 4.795829 4.647366 31 C 5.599808 1.354631 4.065338 3.685019 3.638213 32 H 8.069149 6.889195 6.623102 4.774392 3.125348 33 H 6.765568 3.344409 4.896839 4.259944 2.133184 34 H 4.127210 4.781714 5.735772 0.974242 3.238420 35 H 2.848819 2.275429 6.230716 3.357435 4.114864 36 H 2.453922 7.229187 10.618228 6.048013 6.864862 37 H 4.432364 8.683783 11.343202 6.555983 7.250827 38 H 6.777376 10.756305 12.650029 7.952340 8.740550 39 H 7.114969 9.724844 9.754441 5.780580 7.444045 40 H 4.914900 7.361412 7.989763 3.627864 5.630035 41 H 6.571690 4.511217 2.587096 2.247708 3.718817 42 H 8.877602 4.500899 2.596497 5.987600 6.031123 43 H 7.362979 2.555091 4.506516 5.765249 5.380854 44 H 4.130844 2.333218 6.146285 3.360545 2.075371 45 H 3.541795 3.867882 6.737326 2.709472 2.045861 46 H 4.208435 4.652214 5.517017 2.615743 5.169873 47 H 3.467307 4.384700 6.609549 3.938295 5.954684 48 H 4.613200 3.474767 4.914483 3.348057 5.237612 6 7 8 9 10 6 N 0.000000 7 N 2.261272 0.000000 8 N 4.472981 6.431787 0.000000 9 N 9.128764 11.227120 7.624298 0.000000 10 C 1.320057 1.359436 5.759360 9.917153 0.000000 11 C 2.203408 1.321497 5.649831 11.283597 2.088224 12 C 2.438190 3.602011 3.345521 9.962268 3.474981 13 C 3.300553 4.375942 2.955704 9.967458 4.273060 14 C 4.630426 5.868177 2.474349 10.036644 5.726711 15 C 5.748200 6.878609 3.182283 10.375225 6.761027 16 C 4.756836 6.436690 1.302946 8.885046 6.015713 17 C 6.083472 8.071456 2.305153 7.760296 7.401562 18 C 5.280619 7.384537 1.379654 6.862070 6.587664 19 C 8.206493 10.360763 6.482053 1.159854 9.079983 20 C 5.645271 7.872758 2.463314 5.387472 6.876066 21 C 6.530201 8.781273 3.726323 4.831215 7.723073 22 C 7.237575 9.493014 4.871018 3.508705 8.324696 23 C 7.161678 9.377099 5.079526 2.595301 8.154399 24 C 6.362212 8.529272 4.247524 3.509284 7.352664 25 C 5.552973 7.738140 2.868462 4.832044 6.673111 26 C 3.993319 4.276004 4.420696 11.308423 4.589926 27 C 4.333400 4.331910 5.187593 11.482235 4.665294 28 C 5.395254 4.861655 6.538647 12.796756 5.476314 29 C 6.089128 5.319285 7.208945 13.881735 6.153887 30 C 5.852957 5.269941 6.681989 13.747493 6.096692 31 C 4.873537 4.766931 5.351303 12.526108 5.363433 32 H 2.099295 2.151353 6.393298 9.637265 1.080836 33 H 3.231563 2.148720 6.123965 12.219947 3.147807 34 H 3.266101 5.015233 1.926519 8.129387 4.388759 35 H 5.106411 6.101171 3.316550 10.930774 6.141701 36 H 6.955193 8.969274 3.347917 7.718640 8.262423 37 H 6.895580 9.100914 4.065784 5.634888 8.113665 38 H 8.056006 10.295232 5.827850 3.491289 9.113152 39 H 6.623366 8.677503 4.887643 3.492284 7.491727 40 H 5.165223 7.235630 2.525430 5.645575 6.255880 41 H 4.126086 4.411338 4.937856 10.681274 4.472341 42 H 7.025205 6.026107 8.283650 14.884246 6.961627 43 H 6.652025 5.947347 7.440758 14.657197 6.870195 44 H 3.262616 3.968853 4.037016 10.875189 4.124917 45 H 2.522303 4.196041 2.737371 9.113490 3.755960 46 H 5.644864 6.909731 3.002221 9.651591 6.642725 47 H 6.656101 7.875382 3.486462 10.576230 7.732106 48 H 6.074681 6.861064 4.184831 11.331551 6.938796 11 12 13 14 15 11 C 0.000000 12 C 2.522703 0.000000 13 C 3.345951 1.553552 0.000000 14 C 4.760570 2.549280 1.563843 0.000000 15 C 5.839086 3.921298 2.560229 1.535501 0.000000 16 C 5.442964 2.968015 2.521225 1.506476 2.487496 17 C 7.220625 4.774807 4.810242 3.917153 4.684025 18 C 6.668081 4.355198 4.256277 3.668906 4.359698 19 C 10.329599 8.891773 8.888968 8.909397 9.277160 20 C 7.372056 5.318660 5.261250 4.931415 5.495133 21 C 8.340552 6.338482 6.491889 6.137544 6.787140 22 C 9.211317 7.410050 7.553930 7.334012 7.902575 23 C 9.214820 7.603497 7.587688 7.528113 7.942583 24 C 8.347845 6.779839 6.569754 6.589204 6.879258 25 C 7.383748 5.594674 5.322220 5.229833 5.568160 26 C 3.218331 2.512418 1.526211 2.538091 3.003509 27 C 3.605593 3.567747 2.533145 3.629267 3.682327 28 C 4.237323 4.702527 3.806439 4.778965 4.684999 29 C 4.539772 5.064381 4.351008 5.133782 5.126163 30 C 4.232770 4.383427 3.849058 4.427592 4.658860 31 C 3.575794 3.107905 2.562984 3.125061 3.625062 32 H 3.131868 4.461625 5.200845 6.636245 7.615517 33 H 1.080473 2.854951 3.538775 4.813049 5.838150 34 H 4.374208 2.655132 1.924514 2.488195 3.075956 35 H 4.872951 2.750123 2.166487 1.092116 2.154497 36 H 8.144580 5.732803 5.869258 4.953825 5.683945 37 H 8.578671 6.487744 6.781085 6.303464 7.067096 38 H 10.038931 8.262326 8.510292 8.263401 8.882997 39 H 8.601478 7.243134 6.914498 7.064464 7.216326 40 H 6.851398 5.129259 4.619345 4.608377 4.789455 41 H 3.912411 3.807799 2.725394 3.871193 3.833179 42 H 5.363295 6.108967 5.433861 6.185427 6.094017 43 H 4.887695 5.066509 4.698341 5.102155 5.371889 44 H 2.733795 1.090374 2.190336 2.808002 4.226898 45 H 3.309068 1.090321 2.180516 2.761826 4.198554 46 H 6.023114 4.220397 2.781672 2.169491 1.092034 47 H 6.795330 4.715388 3.510883 2.171529 1.092351 48 H 5.800482 4.242393 2.824847 2.173967 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431329 0.000000 18 C 2.226563 1.365992 0.000000 19 C 7.734903 6.613699 5.702220 0.000000 20 C 3.596573 2.537522 1.474683 4.227618 0.000000 21 C 4.716940 3.034802 2.503552 3.719602 1.400241 22 C 5.972915 4.411658 3.775468 2.453561 2.420875 23 C 6.316441 5.202744 4.266780 1.435447 2.792171 24 C 5.538459 4.939345 3.764794 2.453807 2.421001 25 C 4.155844 3.756623 2.486843 3.720133 1.399853 26 C 3.866637 6.243137 5.748658 10.259123 6.749748 27 C 4.882240 7.241000 6.555169 10.498782 7.364365 28 C 6.137905 8.534844 7.909196 11.834662 8.745885 29 C 6.585715 8.991387 8.551445 12.880114 9.539464 30 C 5.874140 8.214036 7.955367 12.694343 9.080022 31 C 4.527737 6.848212 6.598233 11.451555 7.747404 32 H 6.811797 8.020831 7.118513 8.895353 7.198316 33 H 5.697789 7.609091 7.193379 11.234757 8.049637 34 H 2.453221 4.195581 3.175835 7.072256 3.772635 35 H 2.120066 4.267301 4.329132 9.790101 5.699112 36 H 3.489733 1.079774 2.208758 6.611412 2.940050 37 H 4.822891 2.753582 2.729212 4.584768 2.161119 38 H 6.859535 5.077180 4.648632 2.675350 3.403677 39 H 6.179902 5.875683 4.633379 2.675750 3.403973 40 H 3.778593 4.022982 2.686474 4.593637 2.150918 41 H 4.904186 7.143657 6.283769 9.740920 6.905905 42 H 7.650898 10.059188 9.629285 13.898789 10.611368 43 H 6.517713 8.773052 8.654847 13.586049 9.854576 44 H 3.356430 5.095733 4.951331 9.788074 6.059574 45 H 2.579337 3.930693 3.508921 8.030023 4.423305 46 H 2.771829 4.805952 4.202513 8.590602 5.102966 47 H 2.697377 4.501053 4.416643 9.468359 5.611592 48 H 3.440332 5.716497 5.412529 10.249768 6.538539 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407637 1.399684 0.000000 24 C 2.789219 2.426686 1.399139 0.000000 25 C 2.414382 2.789151 2.407581 1.386124 0.000000 26 C 8.005995 9.042593 8.998331 7.905080 6.702882 27 C 8.679153 9.581457 9.338077 8.132333 7.057132 28 C 10.062348 10.964765 10.698614 9.472730 8.421931 29 C 10.818463 11.820568 11.681295 10.510876 9.378576 30 C 10.293833 11.396476 11.419788 10.343469 9.121553 31 C 8.937323 10.064395 10.147874 9.122181 7.867868 32 H 7.956446 8.390008 8.114311 7.365568 6.877346 33 H 9.046747 10.005050 10.067392 9.182678 8.135278 34 H 5.091972 5.978597 5.818562 4.709501 3.527166 35 H 6.793397 8.061488 8.385754 7.534717 6.162467 36 H 2.942649 4.261998 5.272406 5.281472 4.281266 37 H 1.084398 2.133414 3.385699 3.873382 3.401959 38 H 2.146863 1.083861 2.157555 3.408454 3.872986 39 H 3.873193 3.408567 2.157003 1.083981 2.147644 40 H 3.395669 3.872704 3.390768 2.142462 1.083570 41 H 8.239379 9.026754 8.651436 7.392952 6.419592 42 H 11.896468 12.887433 12.720160 11.530097 10.419717 43 H 11.021383 12.176200 12.282871 11.252892 9.998236 44 H 6.996853 8.149193 8.469590 7.717709 6.493555 45 H 5.341584 6.429059 6.724679 6.024348 4.851589 46 H 6.461719 7.448857 7.319213 6.159506 4.928027 47 H 6.816951 7.974509 8.117364 7.144830 5.828461 48 H 7.844159 8.946302 8.938153 7.824747 6.542659 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405793 1.385308 0.000000 29 C 2.825198 2.428896 1.384951 0.000000 30 C 2.443009 2.785965 2.380742 1.390394 0.000000 31 C 1.394878 2.378965 2.720512 2.394065 1.384309 32 H 5.560083 5.493133 6.270813 7.038347 7.091745 33 H 3.049618 3.543017 3.917853 3.899658 3.446145 34 H 3.196746 3.609112 4.993456 5.876948 5.634906 35 H 2.758397 4.040104 4.998624 5.055643 4.099406 36 H 7.296778 8.316185 9.604994 10.031166 9.209334 37 H 8.304608 9.118472 10.487281 11.129012 10.480055 38 H 10.013902 10.597575 11.981760 12.807432 12.337622 39 H 8.132190 8.175017 9.462374 10.593326 10.567537 40 H 5.898484 6.137948 7.481017 8.486559 8.320552 41 H 2.146028 1.081635 2.145999 3.402900 3.867493 42 H 3.908177 3.404865 2.147685 1.083160 2.162228 43 H 3.410114 3.868860 3.377279 2.162210 1.083387 44 H 2.752549 3.992748 4.928285 4.987539 4.058889 45 H 3.461360 4.469166 5.690088 6.121644 5.430956 46 H 3.332318 3.678349 4.770614 5.476064 5.248240 47 H 4.010195 4.743011 5.666761 5.989976 5.425558 48 H 2.668774 3.205908 3.956707 4.270943 3.875624 31 32 33 34 35 31 C 0.000000 32 H 6.400317 0.000000 33 H 2.984088 4.162683 0.000000 34 H 4.434749 5.024561 4.939251 0.000000 35 H 2.823774 7.125623 4.718230 3.491038 0.000000 36 H 7.845860 8.834863 8.537937 5.235798 5.212377 37 H 9.101391 8.414183 9.218406 5.622428 6.806271 38 H 10.990907 9.136424 10.836776 6.999305 8.928268 39 H 9.422708 7.413521 9.462854 4.996118 8.072221 40 H 7.124875 6.524509 7.563068 2.752644 5.623857 41 H 3.367017 5.154836 4.125802 3.169512 4.522617 42 H 3.386795 7.796884 4.661689 6.930360 6.062919 43 H 2.135598 7.884365 3.962203 6.556477 4.572094 44 H 2.821553 5.160971 2.696386 3.633594 2.562805 45 H 4.113817 4.605231 3.796806 2.539745 3.070266 46 H 4.258887 7.389406 6.179846 2.647938 3.061394 47 H 4.432718 8.586217 6.758291 3.889160 2.512547 48 H 3.076776 7.833347 5.640760 3.742999 2.473987 36 37 38 39 40 36 H 0.000000 37 H 2.336626 0.000000 38 H 4.726954 2.457422 0.000000 39 H 6.291831 4.957323 4.303432 0.000000 40 H 4.747425 4.298069 4.956548 2.472143 0.000000 41 H 8.219388 8.790207 10.065181 7.333146 5.455713 42 H 11.095083 12.212081 13.878802 11.571785 9.507997 43 H 9.719298 11.123904 13.085578 11.529358 9.238757 44 H 5.985826 7.000184 8.945374 8.242433 6.076020 45 H 4.836215 5.447207 7.241055 6.598950 4.561310 46 H 5.816822 6.899216 8.475817 6.380733 4.040628 47 H 5.393033 7.007392 8.908364 7.555817 5.157594 48 H 6.714315 8.125854 9.936815 8.085785 5.700210 41 42 43 44 45 41 H 0.000000 42 H 4.287888 0.000000 43 H 4.950472 2.518501 0.000000 44 H 4.475542 5.984491 4.538701 0.000000 45 H 4.538515 7.176817 6.087498 1.771989 0.000000 46 H 3.517981 6.435932 6.082675 4.762044 4.411163 47 H 4.911891 6.909416 6.005988 4.907020 4.852903 48 H 3.563941 5.172159 4.573808 4.424176 4.756194 46 47 48 46 H 0.000000 47 H 1.775968 0.000000 48 H 1.774627 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319187 0.0729734 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4817029895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4392468492 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000117 0.000002 -0.000005 Rot= 1.000000 0.000000 0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3664 3556. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 2802 2683. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006312 0.000004138 0.000000326 2 9 0.000000847 0.000001878 0.000001052 3 9 -0.000001095 -0.000002679 -0.000001961 4 8 0.000003151 0.000004558 -0.000005212 5 7 -0.000007509 -0.000004803 0.000004570 6 7 0.000009566 0.000000204 -0.000007856 7 7 0.000007355 -0.000004582 -0.000005814 8 7 -0.000002666 0.000000663 0.000001634 9 7 0.000001612 -0.000003435 -0.000001174 10 6 0.000002643 0.000000899 0.000009543 11 6 0.000003031 0.000001962 0.000001235 12 6 0.000003431 0.000002375 -0.000001987 13 6 -0.000006050 -0.000000953 0.000000533 14 6 0.000002749 0.000003108 -0.000000269 15 6 -0.000003662 -0.000006932 -0.000005050 16 6 -0.000001187 0.000003498 0.000006662 17 6 0.000006495 -0.000000904 -0.000003291 18 6 0.000005348 0.000001235 -0.000002693 19 6 -0.000004311 -0.000000166 -0.000002952 20 6 -0.000004420 0.000000084 -0.000003569 21 6 0.000001103 -0.000000741 0.000001771 22 6 -0.000000515 -0.000001739 0.000000485 23 6 0.000001273 -0.000004973 -0.000003172 24 6 -0.000000370 -0.000000694 -0.000002926 25 6 0.000004111 -0.000000336 -0.000000762 26 6 -0.000001430 0.000001524 -0.000000418 27 6 -0.000000579 0.000000795 0.000002558 28 6 -0.000001319 0.000002782 -0.000000802 29 6 -0.000002492 -0.000000560 0.000001636 30 6 -0.000001903 0.000000842 -0.000000369 31 6 0.000000800 0.000003507 -0.000001867 32 1 0.000001204 -0.000002023 -0.000000244 33 1 -0.000001206 0.000000996 -0.000001009 34 1 0.000001702 -0.000008096 0.000011422 35 1 -0.000000249 0.000000380 0.000004360 36 1 -0.000002244 0.000002065 0.000002928 37 1 0.000001218 0.000001342 0.000002031 38 1 -0.000000344 -0.000000505 0.000000388 39 1 -0.000001042 -0.000002083 -0.000002021 40 1 -0.000000343 -0.000002125 0.000000416 41 1 -0.000001378 -0.000000867 -0.000000863 42 1 0.000000528 0.000002217 0.000000330 43 1 -0.000000246 0.000002007 0.000001298 44 1 0.000000897 -0.000002085 0.000003255 45 1 0.000001048 0.000003094 -0.000002379 46 1 -0.000003884 0.000002104 0.000000151 47 1 -0.000001560 0.000001694 -0.000000382 48 1 -0.000001797 0.000001331 0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011422 RMS 0.000003200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000013417 RMS 0.000002101 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 DE= 1.51D-09 DEPred=-1.26D-09 R=-1.20D+00 Trust test=-1.20D+00 RLast= 5.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00122 0.00187 0.00356 0.00425 Eigenvalues --- 0.00549 0.00596 0.00738 0.00802 0.00919 Eigenvalues --- 0.01185 0.01400 0.01500 0.01610 0.01771 Eigenvalues --- 0.01806 0.01880 0.01962 0.02009 0.02031 Eigenvalues --- 0.02096 0.02157 0.02186 0.02205 0.02237 Eigenvalues --- 0.02262 0.02378 0.02474 0.02521 0.02731 Eigenvalues --- 0.03001 0.03105 0.03342 0.03800 0.04186 Eigenvalues --- 0.04291 0.04615 0.04992 0.05079 0.05205 Eigenvalues --- 0.05377 0.05438 0.05474 0.06063 0.06643 Eigenvalues --- 0.06714 0.07584 0.07775 0.08332 0.09724 Eigenvalues --- 0.11120 0.11633 0.12458 0.13068 0.13351 Eigenvalues --- 0.14209 0.14528 0.14639 0.14773 0.15006 Eigenvalues --- 0.15233 0.15631 0.15783 0.15871 0.15979 Eigenvalues --- 0.16266 0.17122 0.17543 0.18472 0.18827 Eigenvalues --- 0.19346 0.19480 0.20531 0.20952 0.21512 Eigenvalues --- 0.22117 0.22149 0.22678 0.22869 0.23295 Eigenvalues --- 0.23660 0.24149 0.24445 0.25749 0.26313 Eigenvalues --- 0.26692 0.26987 0.28094 0.28679 0.29902 Eigenvalues --- 0.30908 0.31227 0.31609 0.32474 0.33153 Eigenvalues --- 0.33350 0.33850 0.34256 0.34487 0.34711 Eigenvalues --- 0.35072 0.35122 0.35320 0.35449 0.35520 Eigenvalues --- 0.35645 0.35677 0.35730 0.36004 0.36331 Eigenvalues --- 0.36473 0.36997 0.37538 0.38465 0.39164 Eigenvalues --- 0.39924 0.40823 0.41202 0.42239 0.43031 Eigenvalues --- 0.43245 0.44343 0.44537 0.45431 0.46051 Eigenvalues --- 0.47301 0.47461 0.48315 0.48739 0.49278 Eigenvalues --- 0.49994 0.50657 0.52208 0.52422 0.58185 Eigenvalues --- 0.59241 0.63947 1.24963 Eigenvalue 1 is 3.52D-10 Eigenvector: D55 D56 D54 D58 D59 1 -0.24566 -0.23913 -0.23798 -0.23366 -0.22713 D57 D61 D62 D60 D89 1 -0.22598 -0.22483 -0.21830 -0.21715 0.15427 En-DIIS/RFO-DIIS IScMMF= 0 using points: 217 216 215 214 213 RFO step: Lambda=-2.04579003D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.24217 0.60211 0.02932 0.06689 0.05951 Iteration 1 RMS(Cart)= 0.00097597 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27541 0.00000 0.00000 0.00001 0.00001 3.27542 R2 3.24658 0.00000 0.00000 -0.00005 -0.00005 3.24653 R3 2.55988 0.00000 0.00000 -0.00003 -0.00003 2.55985 R4 2.54142 0.00000 0.00000 0.00001 0.00002 2.54144 R5 2.65402 0.00001 0.00002 0.00001 0.00003 2.65405 R6 1.84105 0.00001 0.00003 -0.00001 0.00001 1.84106 R7 2.55557 0.00000 0.00000 0.00003 0.00003 2.55560 R8 2.54014 0.00000 0.00000 -0.00002 -0.00002 2.54012 R9 2.73565 0.00000 0.00000 -0.00008 -0.00008 2.73557 R10 2.49455 0.00000 0.00000 0.00007 0.00007 2.49461 R11 2.56896 0.00000 0.00000 -0.00003 -0.00003 2.56893 R12 2.49727 0.00001 0.00000 0.00003 0.00004 2.49731 R13 2.46221 0.00000 0.00000 -0.00001 -0.00001 2.46220 R14 2.60717 -0.00001 -0.00001 0.00011 0.00010 2.60727 R15 2.19181 0.00000 0.00000 0.00002 0.00002 2.19183 R16 2.04248 0.00000 0.00000 0.00002 0.00002 2.04250 R17 2.04180 0.00000 0.00001 -0.00002 -0.00001 2.04178 R18 2.93579 0.00000 0.00001 -0.00010 -0.00009 2.93570 R19 2.06051 0.00000 0.00000 0.00001 0.00001 2.06052 R20 2.06041 0.00000 -0.00001 0.00001 0.00001 2.06041 R21 2.95523 0.00000 -0.00002 0.00010 0.00008 2.95531 R22 2.88412 0.00000 0.00001 0.00007 0.00008 2.88420 R23 2.90168 0.00001 0.00003 -0.00002 0.00001 2.90169 R24 2.84683 0.00000 0.00000 -0.00001 -0.00002 2.84681 R25 2.06380 0.00000 0.00000 -0.00002 -0.00003 2.06377 R26 2.06364 0.00000 -0.00001 0.00004 0.00003 2.06368 R27 2.06424 0.00000 0.00000 -0.00002 -0.00003 2.06422 R28 2.06411 0.00000 0.00000 -0.00002 -0.00001 2.06409 R29 2.58135 0.00000 0.00000 -0.00003 -0.00003 2.58133 R30 2.04048 0.00000 0.00000 -0.00004 -0.00003 2.04044 R31 2.78675 0.00000 -0.00001 0.00004 0.00004 2.78678 R32 2.71260 0.00000 0.00000 -0.00003 -0.00003 2.71257 R33 2.64607 0.00000 0.00001 0.00001 0.00002 2.64609 R34 2.64534 0.00000 0.00001 0.00006 0.00007 2.64541 R35 2.61841 0.00000 -0.00001 0.00000 -0.00001 2.61840 R36 2.04922 0.00000 0.00000 -0.00003 -0.00002 2.04919 R37 2.64502 0.00000 0.00001 0.00003 0.00004 2.64506 R38 2.04820 0.00000 0.00000 -0.00002 -0.00002 2.04818 R39 2.64399 0.00000 0.00000 0.00007 0.00007 2.64406 R40 2.61939 0.00000 0.00000 -0.00002 -0.00002 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 -0.00002 -0.00002 2.04763 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00004 0.00004 2.63598 R45 2.61785 0.00000 0.00000 0.00002 0.00002 2.61787 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61718 0.00000 0.00000 0.00004 0.00004 2.61721 R48 2.62746 0.00000 0.00001 -0.00001 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00001 2.04688 R50 2.61596 0.00000 0.00000 0.00003 0.00003 2.61599 R51 2.04730 0.00000 0.00000 -0.00001 0.00000 2.04730 A1 1.56333 -0.00001 -0.00001 -0.00004 -0.00005 1.56328 A2 1.86065 0.00001 0.00002 0.00000 0.00002 1.86067 A3 1.91281 -0.00001 -0.00001 -0.00003 -0.00004 1.91277 A4 2.11293 0.00000 0.00001 0.00018 0.00019 2.11313 A5 2.25556 0.00000 0.00000 -0.00015 -0.00015 2.25541 A6 1.78835 0.00001 0.00001 0.00001 0.00002 1.78837 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95767 0.00000 0.00000 -0.00002 -0.00003 1.95765 A9 2.00895 0.00000 -0.00001 -0.00002 -0.00002 2.00893 A10 2.12276 0.00000 0.00000 -0.00003 -0.00003 2.12274 A11 2.15145 0.00000 0.00001 0.00005 0.00005 2.15150 A12 1.92893 0.00000 0.00001 0.00003 0.00004 1.92897 A13 2.14438 0.00000 -0.00001 0.00005 0.00004 2.14442 A14 2.20985 0.00000 0.00000 -0.00008 -0.00008 2.20977 A15 1.95448 0.00000 0.00001 0.00004 0.00005 1.95453 A16 1.90066 0.00000 0.00001 -0.00005 -0.00004 1.90062 A17 1.86026 0.00000 -0.00001 0.00018 0.00018 1.86044 A18 1.93132 0.00000 0.00000 -0.00011 -0.00010 1.93122 A19 1.91787 0.00000 0.00000 -0.00004 -0.00004 1.91783 A20 1.89713 0.00000 -0.00002 -0.00002 -0.00004 1.89709 A21 1.91357 0.00000 -0.00001 0.00000 -0.00002 1.91355 A22 1.92943 0.00000 0.00001 0.00017 0.00018 1.92962 A23 1.86962 0.00000 0.00001 -0.00002 -0.00001 1.86961 A24 1.91501 0.00000 0.00001 -0.00016 -0.00015 1.91485 A25 1.90811 0.00000 -0.00002 0.00002 0.00000 1.90810 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94409 0.00000 0.00002 0.00016 0.00018 1.94426 A28 1.92664 0.00000 -0.00001 -0.00008 -0.00008 1.92656 A29 1.88490 0.00000 0.00000 -0.00002 -0.00002 1.88487 A30 1.91483 0.00000 0.00002 -0.00007 -0.00005 1.91477 A31 1.90224 0.00000 0.00000 0.00003 0.00003 1.90227 A32 1.88997 0.00000 -0.00002 -0.00003 -0.00005 1.88992 A33 1.92284 0.00000 -0.00001 -0.00006 -0.00006 1.92278 A34 1.92532 0.00000 0.00000 -0.00004 -0.00004 1.92528 A35 1.92877 0.00000 0.00000 0.00005 0.00006 1.92883 A36 1.89867 0.00000 0.00000 0.00003 0.00003 1.89870 A37 1.89666 0.00000 0.00000 0.00001 0.00000 1.89666 A38 1.89083 0.00000 0.00000 0.00001 0.00001 1.89085 A39 1.98476 0.00000 0.00001 0.00004 0.00005 1.98482 A40 2.14635 0.00000 0.00001 0.00000 0.00000 2.14635 A41 2.15198 -0.00001 -0.00002 -0.00005 -0.00006 2.15191 A42 1.92594 0.00000 0.00001 0.00010 0.00010 1.92604 A43 2.10977 0.00000 -0.00002 -0.00004 -0.00006 2.10971 A44 2.24726 0.00000 0.00002 -0.00007 -0.00005 2.24721 A45 1.99295 0.00000 0.00000 -0.00007 -0.00007 1.99288 A46 2.08174 0.00000 0.00002 -0.00009 -0.00008 2.08166 A47 2.20845 0.00000 -0.00001 0.00017 0.00015 2.20860 A48 2.11337 0.00000 0.00000 -0.00002 -0.00002 2.11335 A49 2.09042 0.00000 0.00000 0.00004 0.00004 2.09046 A50 2.07939 0.00000 0.00000 -0.00002 -0.00002 2.07937 A51 2.10631 0.00000 0.00000 0.00003 0.00003 2.10633 A52 2.10027 0.00000 0.00001 0.00000 0.00001 2.10028 A53 2.07646 0.00000 -0.00001 -0.00003 -0.00004 2.07642 A54 2.08795 0.00000 0.00000 -0.00001 -0.00001 2.08793 A55 2.09924 0.00000 -0.00001 0.00004 0.00003 2.09926 A56 2.09596 0.00000 0.00001 -0.00003 -0.00001 2.09595 A57 2.09186 0.00000 -0.00001 0.00008 0.00007 2.09193 A58 2.09287 0.00000 0.00000 -0.00008 -0.00008 2.09279 A59 2.09845 0.00000 0.00001 0.00000 0.00001 2.09846 A60 2.08790 0.00000 0.00000 -0.00001 -0.00001 2.08789 A61 2.09570 0.00000 0.00001 -0.00003 -0.00002 2.09568 A62 2.09959 0.00000 0.00000 0.00003 0.00003 2.09961 A63 2.10632 0.00000 0.00000 0.00001 0.00001 2.10634 A64 2.08525 0.00000 0.00001 0.00002 0.00003 2.08527 A65 2.09160 0.00000 -0.00001 -0.00003 -0.00004 2.09155 A66 2.09924 0.00000 0.00000 -0.00005 -0.00005 2.09919 A67 2.13975 0.00000 0.00000 0.00004 0.00004 2.13979 A68 2.04378 0.00000 0.00000 0.00002 0.00002 2.04380 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08883 0.00000 0.00000 -0.00007 -0.00007 2.08876 A71 2.10131 0.00000 0.00000 0.00007 0.00007 2.10138 A72 2.06892 0.00000 0.00000 0.00003 0.00003 2.06895 A73 2.07603 0.00000 0.00000 -0.00002 -0.00002 2.07601 A74 2.13823 0.00000 0.00000 -0.00001 -0.00001 2.13822 A75 2.06202 0.00000 0.00000 0.00001 0.00001 2.06203 A76 2.10254 0.00000 0.00000 -0.00001 -0.00001 2.10252 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 -0.00001 0.00001 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00002 0.00002 2.11831 A80 2.08327 0.00000 0.00000 -0.00003 -0.00003 2.08324 A81 2.08378 0.00000 -0.00001 0.00005 0.00004 2.08382 A82 2.05169 0.00000 0.00000 -0.00002 -0.00001 2.05167 A83 2.14767 0.00000 0.00001 -0.00003 -0.00002 2.14765 A84 3.14148 0.00000 -0.00001 0.00016 0.00015 3.14163 A85 3.14192 0.00000 0.00000 -0.00037 -0.00037 3.14155 D1 0.00025 0.00000 -0.00001 0.00023 0.00022 0.00047 D2 3.12766 0.00000 -0.00001 -0.00035 -0.00036 3.12730 D3 0.00806 0.00000 0.00001 -0.00030 -0.00029 0.00777 D4 -3.11305 0.00000 -0.00002 0.00015 0.00012 -3.11293 D5 1.26403 0.00000 0.00005 -0.00016 -0.00011 1.26392 D6 -0.84942 0.00000 0.00004 -0.00007 -0.00003 -0.84945 D7 -2.95042 0.00000 0.00002 -0.00016 -0.00013 -2.95055 D8 0.00506 0.00000 0.00002 0.00020 0.00021 0.00527 D9 3.08661 0.00000 0.00004 0.00019 0.00023 3.08684 D10 -0.00611 0.00000 0.00001 -0.00002 -0.00001 -0.00612 D11 -3.14020 0.00000 -0.00001 0.00001 0.00000 -3.14020 D12 -3.08129 0.00000 -0.00002 -0.00003 -0.00005 -3.08134 D13 0.06781 0.00000 -0.00004 0.00000 -0.00003 0.06777 D14 -1.58278 0.00000 -0.00002 0.00040 0.00038 -1.58240 D15 2.55880 0.00000 -0.00004 0.00054 0.00050 2.55930 D16 0.51504 0.00000 -0.00002 0.00049 0.00048 0.51552 D17 1.48576 0.00000 0.00001 0.00040 0.00041 1.48617 D18 -0.65585 0.00000 -0.00001 0.00054 0.00053 -0.65532 D19 -2.69960 0.00000 0.00001 0.00049 0.00050 -2.69909 D20 -0.00256 0.00000 -0.00003 -0.00032 -0.00036 -0.00292 D21 3.13202 0.00000 -0.00003 0.00014 0.00011 3.13213 D22 -0.00092 0.00000 0.00004 0.00031 0.00035 -0.00058 D23 -3.13538 0.00000 0.00004 -0.00016 -0.00012 -3.13550 D24 0.00417 0.00000 -0.00002 -0.00016 -0.00019 0.00398 D25 3.13791 0.00000 -0.00001 -0.00019 -0.00020 3.13771 D26 -0.00852 0.00000 0.00001 -0.00009 -0.00008 -0.00860 D27 -3.13587 0.00000 0.00001 0.00049 0.00050 -3.13538 D28 0.01514 0.00000 0.00000 -0.00015 -0.00015 0.01499 D29 -3.13630 0.00000 -0.00003 -0.00004 -0.00007 -3.13637 D30 0.95248 0.00000 0.00001 0.00041 0.00042 0.95290 D31 3.07462 0.00000 0.00003 0.00051 0.00054 3.07515 D32 -1.09226 0.00000 0.00002 0.00042 0.00044 -1.09182 D33 3.07658 0.00000 0.00004 0.00029 0.00033 3.07691 D34 -1.08447 0.00000 0.00006 0.00040 0.00045 -1.08402 D35 1.03184 0.00000 0.00005 0.00031 0.00036 1.03219 D36 -1.11142 0.00000 0.00002 0.00018 0.00019 -1.11123 D37 1.01072 0.00000 0.00003 0.00028 0.00031 1.01103 D38 3.12703 0.00000 0.00003 0.00019 0.00021 3.12724 D39 -1.04217 0.00000 -0.00005 -0.00011 -0.00015 -1.04233 D40 1.08959 0.00000 -0.00002 -0.00014 -0.00016 1.08943 D41 -3.13044 0.00000 -0.00005 -0.00023 -0.00028 -3.13072 D42 3.12841 0.00000 -0.00004 -0.00011 -0.00015 3.12826 D43 -1.02301 0.00000 -0.00002 -0.00014 -0.00016 -1.02317 D44 1.04015 0.00000 -0.00005 -0.00023 -0.00028 1.03987 D45 1.02383 0.00000 -0.00002 -0.00002 -0.00005 1.02379 D46 -3.12759 0.00000 0.00000 -0.00006 -0.00005 -3.12764 D47 -1.06443 0.00000 -0.00003 -0.00014 -0.00017 -1.06460 D48 -0.02887 0.00000 0.00002 0.00022 0.00025 -0.02862 D49 -3.13856 0.00000 0.00004 -0.00006 -0.00003 -3.13859 D50 2.04341 0.00000 0.00000 0.00022 0.00022 2.04363 D51 -1.06629 0.00000 0.00001 -0.00007 -0.00006 -1.06634 D52 -2.13108 0.00000 0.00000 0.00003 0.00003 -2.13105 D53 1.04242 0.00000 0.00001 -0.00026 -0.00025 1.04217 D54 1.00693 0.00000 0.00007 -0.00076 -0.00069 1.00624 D55 3.10341 0.00000 0.00007 -0.00079 -0.00072 3.10269 D56 -1.08925 0.00000 0.00008 -0.00077 -0.00069 -1.08994 D57 -1.13164 0.00000 0.00006 -0.00073 -0.00067 -1.13231 D58 0.96484 0.00000 0.00005 -0.00075 -0.00069 0.96414 D59 3.05536 0.00000 0.00006 -0.00073 -0.00067 3.05470 D60 3.08488 0.00000 0.00008 -0.00067 -0.00059 3.08429 D61 -1.10182 0.00000 0.00008 -0.00070 -0.00062 -1.10244 D62 0.98870 0.00000 0.00008 -0.00068 -0.00059 0.98811 D63 2.36960 0.00000 -0.00001 0.00035 0.00034 2.36994 D64 -0.78753 0.00000 -0.00001 -0.00028 -0.00029 -0.78782 D65 -1.76470 0.00000 0.00002 0.00045 0.00047 -1.76422 D66 1.36136 0.00000 0.00002 -0.00018 -0.00016 1.36120 D67 0.30955 0.00000 0.00001 0.00044 0.00045 0.30999 D68 -2.84758 0.00000 0.00001 -0.00020 -0.00018 -2.84777 D69 -0.01465 0.00000 0.00000 0.00031 0.00031 -0.01434 D70 3.13764 0.00000 0.00003 0.00020 0.00023 3.13786 D71 3.10441 0.00000 0.00003 -0.00017 -0.00014 3.10427 D72 -0.02649 0.00000 0.00006 -0.00028 -0.00023 -0.02672 D73 2.83193 0.00000 0.00007 0.00037 0.00044 2.83236 D74 -0.30746 0.00000 0.00007 0.00027 0.00035 -0.30711 D75 -0.32085 0.00000 0.00004 0.00049 0.00053 -0.32032 D76 2.82295 0.00000 0.00004 0.00039 0.00044 2.82339 D77 3.13261 0.00000 -0.00003 0.00015 0.00011 3.13272 D78 -0.02753 0.00000 -0.00004 0.00017 0.00013 -0.02740 D79 -0.01118 0.00000 -0.00004 0.00024 0.00020 -0.01098 D80 3.11187 0.00000 -0.00004 0.00027 0.00022 3.11210 D81 -3.13623 0.00000 0.00002 0.00006 0.00008 -3.13616 D82 -0.00111 0.00000 0.00002 -0.00015 -0.00013 -0.00124 D83 0.00752 0.00000 0.00002 -0.00003 -0.00001 0.00751 D84 -3.14054 0.00000 0.00002 -0.00024 -0.00022 -3.14076 D85 0.00726 0.00000 0.00002 -0.00028 -0.00026 0.00700 D86 3.13920 0.00000 0.00001 -0.00008 -0.00007 3.13913 D87 -3.11604 0.00000 0.00003 -0.00031 -0.00028 -3.11632 D88 0.01590 0.00000 0.00002 -0.00011 -0.00009 0.01581 D89 3.13802 0.00000 -0.00002 0.00054 0.00052 3.13855 D90 0.00040 0.00000 0.00001 0.00011 0.00012 0.00052 D91 0.00606 0.00000 0.00000 0.00034 0.00034 0.00640 D92 -3.13156 0.00000 0.00002 -0.00008 -0.00006 -3.13162 D93 3.14156 0.00000 0.00000 -0.00034 -0.00034 3.14122 D94 0.00312 0.00000 0.00000 -0.00029 -0.00029 0.00284 D95 -0.00400 0.00000 -0.00002 0.00009 0.00006 -0.00394 D96 3.14074 0.00000 -0.00002 0.00014 0.00012 3.14086 D97 -0.00002 0.00000 0.00001 -0.00013 -0.00012 -0.00014 D98 -3.13512 0.00000 0.00001 0.00008 0.00008 -3.13503 D99 3.13841 0.00000 0.00001 -0.00018 -0.00017 3.13824 D100 0.00332 0.00000 0.00001 0.00002 0.00003 0.00335 D101 -3.10965 0.00000 0.00002 -0.00027 -0.00026 -3.10991 D102 0.02715 0.00000 0.00004 -0.00020 -0.00017 0.02698 D103 0.00175 0.00000 0.00001 0.00000 0.00000 0.00175 D104 3.13855 0.00000 0.00002 0.00007 0.00009 3.13865 D105 -0.02214 0.00000 -0.00001 0.00009 0.00007 -0.02207 D106 3.10872 0.00000 -0.00002 0.00032 0.00030 3.10902 D107 -3.13279 0.00000 0.00000 -0.00019 -0.00019 -3.13298 D108 -0.00193 0.00000 -0.00001 0.00004 0.00003 -0.00190 D109 3.13914 0.00000 0.00001 0.00002 0.00003 3.13917 D110 -0.00044 0.00000 0.00000 -0.00003 -0.00003 -0.00047 D111 0.00238 0.00000 -0.00001 -0.00005 -0.00006 0.00232 D112 -3.13721 0.00000 -0.00002 -0.00010 -0.00012 -3.13733 D113 -3.14038 0.00000 -0.00001 -0.00002 -0.00004 -3.14042 D114 0.00068 0.00000 -0.00003 0.00018 0.00015 0.00083 D115 -0.00081 0.00000 -0.00001 0.00003 0.00002 -0.00078 D116 3.14026 0.00000 -0.00002 0.00024 0.00022 3.14047 D117 0.00067 0.00000 0.00001 0.00000 0.00001 0.00068 D118 3.14116 0.00000 -0.00001 0.00013 0.00012 3.14128 D119 -3.14039 0.00000 0.00002 -0.00021 -0.00018 -3.14057 D120 0.00010 0.00000 0.00001 -0.00008 -0.00008 0.00002 D121 3.13176 0.00000 -0.00001 0.00019 0.00018 3.13194 D122 0.00072 0.00000 0.00000 -0.00004 -0.00004 0.00068 D123 -0.00875 0.00000 0.00001 0.00006 0.00007 -0.00867 D124 -3.13979 0.00000 0.00002 -0.00016 -0.00015 -3.13994 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.004503 0.000006 NO RMS Displacement 0.000976 0.000004 NO Predicted change in Energy=-4.198855D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992792 7.928309 6.677520 2 9 0 -2.006848 10.812192 2.835222 3 9 0 2.412418 9.468607 0.000060 4 8 0 1.073346 8.393912 4.471635 5 7 0 1.117054 11.170445 5.084182 6 7 0 2.151959 10.907692 5.914139 7 7 0 2.698737 12.552229 4.461595 8 7 0 -0.511270 7.358637 6.486568 9 7 0 3.789440 4.279765 11.977851 10 6 0 3.071180 11.761008 5.502401 11 6 0 1.463236 12.146184 4.226923 12 6 0 -0.104797 10.396561 5.145306 13 6 0 -0.064183 9.169328 4.193662 14 6 0 -1.365005 8.319851 4.372489 15 6 0 -1.373802 7.104425 3.434170 16 6 0 -1.499178 7.859999 5.800767 17 6 0 -2.209216 7.236234 8.040798 18 6 0 -0.890960 7.007348 7.765640 19 6 0 2.997459 4.742564 11.268014 20 6 0 0.109646 6.428845 8.681539 21 6 0 -0.108586 6.397630 10.064326 22 6 0 0.832629 5.842599 10.916347 23 6 0 2.017365 5.315346 10.389491 24 6 0 2.251223 5.348616 9.010400 25 6 0 1.300644 5.902688 8.167366 26 6 0 0.062834 9.652462 2.751477 27 6 0 1.188384 9.325301 1.997397 28 6 0 1.313650 9.799026 0.701637 29 6 0 0.353242 10.599301 0.105550 30 6 0 -0.775319 10.931844 0.846468 31 6 0 -0.898959 10.457545 2.141111 32 1 0 4.042418 11.818642 5.973152 33 1 0 0.793438 12.525344 3.468626 34 1 0 0.905233 7.947423 5.321075 35 1 0 -2.219531 8.957509 4.136130 36 1 0 -2.757816 7.022423 8.945892 37 1 0 -1.011900 6.824346 10.486025 38 1 0 0.657978 5.823962 11.985872 39 1 0 3.169928 4.940161 8.605228 40 1 0 1.475531 5.924714 7.098238 41 1 0 1.961666 8.705454 2.430718 42 1 0 0.485630 10.952252 -0.909901 43 1 0 -1.558758 11.554792 0.431883 44 1 0 -0.946324 11.045290 4.900539 45 1 0 -0.210172 10.061965 6.177657 46 1 0 -0.494268 6.482875 3.614923 47 1 0 -2.270096 6.502838 3.601349 48 1 0 -1.365853 7.426524 2.390502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904296 0.000000 3 F 8.727960 5.419712 0.000000 4 O 4.649321 4.244233 4.789893 0.000000 5 N 5.471837 3.865867 5.515662 2.843634 0.000000 6 N 5.993992 5.175376 6.092219 3.092460 1.352367 7 N 7.660579 5.274025 5.431022 4.464705 2.190586 8 N 2.553222 5.243674 7.421233 2.764553 4.375843 9 N 9.349013 12.643465 13.125843 8.980348 10.106720 10 C 7.269267 5.813816 5.997068 4.048599 2.083814 11 C 6.606972 3.969615 5.092813 3.780402 1.344174 12 C 4.096396 3.021098 5.802674 2.419185 1.447602 13 C 4.035645 2.884148 4.879490 1.404461 2.488536 14 C 2.848888 2.997818 5.891239 2.441489 3.846168 15 C 3.717423 3.808808 5.631867 2.954258 5.045733 16 C 1.733276 4.215166 7.178886 2.944407 4.279861 17 C 1.717989 6.318737 9.539206 4.985414 5.940005 18 C 2.539660 6.327010 8.790582 4.078177 5.343567 19 C 8.191746 11.532365 12.232928 7.951435 9.115555 20 C 3.986176 7.607411 9.482141 4.744839 6.036441 21 C 4.704474 8.680535 10.820158 6.054775 7.005982 22 C 6.078790 9.902730 11.610727 6.935521 7.904491 23 C 6.760767 10.172344 11.195799 6.737192 7.952298 24 C 6.292602 9.279798 9.908912 5.591208 7.113031 25 C 4.975577 7.967088 8.980908 4.462767 6.106471 26 C 5.265299 2.373935 3.622795 2.358819 2.976099 27 C 6.429415 3.622471 2.346945 2.646238 3.596928 28 C 7.599750 4.074849 1.344871 4.030506 4.596319 29 C 7.843528 3.614755 2.351554 4.944187 5.069161 30 C 6.923842 2.342248 3.608204 4.795884 4.647175 31 C 5.600016 1.354615 4.065380 3.685093 3.637884 32 H 8.070006 6.888625 6.622492 4.774800 3.125409 33 H 6.765004 3.343305 4.898540 4.260646 2.133191 34 H 4.127337 4.781901 5.735748 0.974249 3.238650 35 H 2.848833 2.275400 6.230830 3.357564 4.114448 36 H 2.453844 7.229563 10.618053 6.047955 6.865384 37 H 4.432536 8.684907 11.343436 6.556269 7.252649 38 H 6.777536 10.757236 12.649948 7.952416 8.742365 39 H 7.115068 9.724850 9.753438 5.780194 7.445031 40 H 4.915008 7.361230 7.988809 3.627359 5.630508 41 H 6.571600 4.511216 2.587214 2.247558 3.718928 42 H 8.877646 4.500890 2.596487 5.987608 6.031197 43 H 7.363139 2.555050 4.506538 5.765305 5.380668 44 H 4.130528 2.333362 6.146688 3.360480 2.075311 45 H 3.541938 3.868172 6.737415 2.709304 2.045958 46 H 4.208491 4.651754 5.516399 2.615996 5.169951 47 H 3.466567 4.384835 6.609917 3.938548 5.954673 48 H 4.612727 3.474392 4.915246 3.349126 5.238100 6 7 8 9 10 6 N 0.000000 7 N 2.261272 0.000000 8 N 4.473953 6.432578 0.000000 9 N 9.131230 11.230200 7.624287 0.000000 10 C 1.320092 1.359420 5.760503 9.920501 0.000000 11 C 2.203384 1.321517 5.650245 11.285773 2.088227 12 C 2.438300 3.601967 3.345622 9.963130 3.475063 13 C 3.300490 4.376018 2.955657 9.967539 4.273184 14 C 4.630620 5.868131 2.474293 10.036540 5.726954 15 C 5.748572 6.878935 3.182093 10.374597 6.761598 16 C 4.757319 6.436839 1.302939 8.885039 6.016233 17 C 6.084581 8.072081 2.305132 7.760474 7.402676 18 C 5.282054 7.385685 1.379708 6.862111 6.589240 19 C 8.208998 10.363756 6.482071 1.159865 9.083296 20 C 5.647090 7.874462 2.463321 5.387495 6.878195 21 C 6.532594 8.783550 3.726398 4.831308 7.725794 22 C 7.240020 9.495542 4.871076 3.508841 8.327634 23 C 7.163883 9.379589 5.079551 2.595297 8.157250 24 C 6.363962 8.531350 4.247503 3.509176 7.355077 25 C 5.554443 7.739755 2.868432 4.831954 6.675084 26 C 3.992803 4.275645 4.420649 11.308380 4.589520 27 C 4.332817 4.332032 5.187412 11.481829 4.665045 28 C 5.394635 4.861674 6.538445 12.796280 5.475913 29 C 6.088529 5.318872 7.208791 13.881481 6.153272 30 C 5.852421 5.269142 6.681936 13.747541 6.095964 31 C 4.873035 4.766106 5.351311 12.526272 5.362769 32 H 2.099320 2.151379 6.394631 9.641321 1.080847 33 H 3.231550 2.148692 6.124141 12.221805 3.147787 34 H 3.266381 5.015935 1.926531 8.129147 4.389491 35 H 5.106315 6.100598 3.316489 10.930764 6.141492 36 H 6.956489 8.970042 3.347878 7.718906 8.263717 37 H 6.898251 9.103364 4.065926 5.635007 8.116568 38 H 8.058674 10.298010 5.827925 3.491513 9.116329 39 H 6.624926 8.679591 4.887634 3.492063 7.494080 40 H 5.166209 7.236855 2.525402 5.645410 6.257405 41 H 4.125565 4.411963 4.937534 10.680601 4.472434 42 H 7.024682 6.025839 8.283455 14.883931 6.961090 43 H 6.651563 5.946405 7.440710 14.657375 6.869426 44 H 3.262771 3.968628 4.036851 10.876034 4.124903 45 H 2.522768 4.196193 2.737529 9.114438 3.756327 46 H 5.645168 6.910079 3.002264 9.651031 6.643318 47 H 6.656298 7.875560 3.485735 10.574772 7.732501 48 H 6.075323 6.861718 4.184815 11.331214 6.939664 11 12 13 14 15 11 C 0.000000 12 C 2.522565 0.000000 13 C 3.346010 1.553505 0.000000 14 C 4.760353 2.549136 1.563883 0.000000 15 C 5.839227 3.921290 2.560421 1.535506 0.000000 16 C 5.442817 2.967840 2.521178 1.506468 2.487447 17 C 7.220813 4.774947 4.810247 3.917066 4.683622 18 C 6.668762 4.355568 4.256377 3.668904 4.359380 19 C 10.331718 8.892650 8.889113 8.909340 9.276606 20 C 7.373180 5.319183 5.261322 4.931370 5.494716 21 C 8.342168 6.339418 6.492225 6.137633 6.786701 22 C 9.213102 7.410955 7.554197 7.334061 7.902121 23 C 9.216542 7.604196 7.587774 7.528067 7.942122 24 C 8.349222 6.780231 6.569620 6.589048 6.878809 25 C 7.384766 5.594909 5.322031 5.229670 5.567762 26 C 3.218185 2.512409 1.526254 2.538160 3.003745 27 C 3.606066 3.567807 2.533146 3.629295 3.682581 28 C 4.237826 4.702684 3.806466 4.778944 4.685084 29 C 4.539895 5.064587 4.351060 5.133715 5.126065 30 C 4.232402 4.383622 3.849141 4.427535 4.658704 31 C 3.575203 3.107989 2.563068 3.125057 3.625036 32 H 3.131897 4.461730 5.200924 6.636556 7.616147 33 H 1.080466 2.854786 3.538932 4.812694 5.838191 34 H 4.374715 2.655058 1.924546 2.488473 3.076533 35 H 4.872233 2.749801 2.166495 1.092102 2.154513 36 H 8.144868 5.733042 5.869289 4.953712 5.683423 37 H 8.580479 6.488978 6.781662 6.303693 7.066688 38 H 10.040927 8.263403 8.510671 8.263506 8.882529 39 H 8.602855 7.243424 6.914278 7.064276 7.215910 40 H 6.852101 5.129210 4.618961 4.608149 4.789135 41 H 3.913235 3.807768 2.725291 3.871163 3.833478 42 H 5.363595 6.109249 5.433918 6.185307 6.093784 43 H 4.887179 5.066741 4.698423 5.102035 5.371564 44 H 2.733442 1.090379 2.190224 2.807516 4.226510 45 H 3.309022 1.090325 2.180447 2.761745 4.198547 46 H 6.023241 4.220272 2.781536 2.169463 1.092052 47 H 6.795326 4.715231 3.510991 2.171493 1.092336 48 H 5.800981 4.242680 2.825438 2.174007 1.092270 16 17 18 19 20 16 C 0.000000 17 C 2.431250 0.000000 18 C 2.226583 1.365979 0.000000 19 C 7.734916 6.613832 5.702251 0.000000 20 C 3.596577 2.537626 1.474703 4.227630 0.000000 21 C 4.717012 3.034892 2.503562 3.719627 1.400250 22 C 5.972971 4.411782 3.775493 2.453616 2.420899 23 C 6.316464 5.202899 4.266828 1.435432 2.792198 24 C 5.538438 4.939508 3.764855 2.453770 2.421032 25 C 4.155822 3.756791 2.486923 3.720092 1.399890 26 C 3.866649 6.243179 5.748755 10.259168 6.749781 27 C 4.882184 7.240896 6.555090 10.498503 7.364163 28 C 6.137830 8.534739 7.909104 11.834329 8.745661 29 C 6.585645 8.991360 8.551441 12.879978 9.539372 30 C 5.874120 8.214133 7.955501 12.694474 9.080116 31 C 4.527757 6.848351 6.598428 11.451787 7.747574 32 H 6.812478 8.022253 7.120378 8.899347 7.200831 33 H 5.697404 7.608901 7.193734 11.236540 8.050425 34 H 2.453353 4.195530 3.175839 7.072101 3.772500 35 H 2.120012 4.267238 4.329153 9.790122 5.699118 36 H 3.489630 1.079756 2.208704 6.611596 2.940163 37 H 4.823034 2.753607 2.729214 4.584788 2.161124 38 H 6.859613 5.077295 4.648652 2.675428 3.403699 39 H 6.179887 5.875859 4.633463 2.675671 3.404016 40 H 3.778579 4.023166 2.686597 4.593557 2.150961 41 H 4.904025 7.143378 6.283505 9.740388 6.905483 42 H 7.650788 10.059125 9.629241 13.898601 10.611234 43 H 6.517666 8.773177 8.655010 13.586291 9.854732 44 H 3.355910 5.095589 4.951448 9.788897 6.059917 45 H 2.579193 3.930931 3.509394 8.030981 4.423943 46 H 2.772044 4.805930 4.202486 8.590147 5.102766 47 H 2.696969 4.500031 4.415639 9.466966 5.610434 48 H 3.440289 5.716058 5.412333 10.249505 6.538319 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407643 1.399704 0.000000 24 C 2.789246 2.426738 1.399174 0.000000 25 C 2.414406 2.789183 2.407592 1.386111 0.000000 26 C 8.006315 9.042828 8.998335 7.904825 6.702599 27 C 8.679213 9.581411 9.337783 8.131781 7.056586 28 C 10.062416 10.964716 10.698276 9.472103 8.421326 29 C 10.818713 11.820717 11.681135 10.510393 9.378092 30 C 10.294297 11.396858 11.419870 10.343219 9.121271 31 C 8.937837 10.064834 10.148050 9.122057 7.867701 32 H 7.959643 8.393510 8.117743 7.368480 6.879710 33 H 9.047972 10.006457 10.068786 9.183781 8.136031 34 H 5.091966 5.978513 5.818376 4.709204 3.526849 35 H 6.793568 8.061617 8.385771 7.534603 6.162339 36 H 2.942733 4.262156 5.272613 5.281692 4.281473 37 H 1.084385 2.133376 3.385683 3.873399 3.401984 38 H 2.146871 1.083852 2.157558 3.408492 3.873010 39 H 3.873221 3.408611 2.157025 1.083982 2.147651 40 H 3.395697 3.872727 3.390760 2.142416 1.083561 41 H 8.239173 9.026436 8.650896 7.392186 6.418846 42 H 11.896694 12.887556 12.719952 11.529546 10.419171 43 H 11.021946 12.176694 12.283050 11.252713 9.998008 44 H 6.997660 8.150006 8.470200 7.717989 6.493641 45 H 5.342646 6.430060 6.725463 6.024829 4.851917 46 H 6.461487 7.448583 7.318892 6.159175 4.927784 47 H 6.815663 7.973205 8.116115 7.143695 5.827424 48 H 7.843910 8.946070 8.937956 7.824576 6.542510 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405799 1.385316 0.000000 29 C 2.825202 2.428914 1.384970 0.000000 30 C 2.443026 2.785991 2.380765 1.390393 0.000000 31 C 1.394901 2.378998 2.720546 2.394078 1.384323 32 H 5.559551 5.492621 6.270079 7.037440 7.090831 33 H 3.049842 3.544118 3.919140 3.900473 3.446150 34 H 3.196816 3.609094 4.993441 5.876976 5.634992 35 H 2.758516 4.040215 4.998726 5.055711 4.099467 36 H 7.296845 8.316088 9.604900 10.031170 9.209481 37 H 8.305211 9.118817 10.487667 11.129607 10.480867 38 H 10.014273 10.597657 11.981862 12.807762 12.338198 39 H 8.131803 8.174313 9.461559 10.592644 10.567100 40 H 5.897979 6.137184 7.480175 8.485811 8.319995 41 H 2.145990 1.081639 2.146054 3.402953 3.867525 42 H 3.908183 3.404881 2.147696 1.083163 2.162230 43 H 3.410123 3.868883 3.377308 2.162221 1.083385 44 H 2.752606 3.992940 4.928634 4.987955 4.059262 45 H 3.461349 4.469140 5.690164 6.121817 5.431175 46 H 3.331994 3.677920 4.769975 5.475302 5.247539 47 H 4.010608 4.743421 5.667135 5.990285 5.425848 48 H 2.669504 3.206870 3.957369 4.271159 3.875570 31 32 33 34 35 31 C 0.000000 32 H 6.399556 0.000000 33 H 2.983672 4.162685 0.000000 34 H 4.434861 5.025283 4.939781 0.000000 35 H 2.823848 7.125498 4.717308 3.491206 0.000000 36 H 7.846047 8.836520 8.537798 5.235729 5.212304 37 H 9.102224 8.417550 9.219790 5.622580 6.806608 38 H 10.991518 9.140209 10.838374 6.999267 8.928472 39 H 9.422429 7.416371 9.464005 4.995811 8.072062 40 H 7.124456 6.526340 7.563575 2.752254 5.623647 41 H 3.367026 5.154639 4.127175 3.169357 4.522650 42 H 3.386812 7.796011 4.662710 6.930377 6.062947 43 H 2.135591 7.883429 3.961894 6.556567 4.572084 44 H 2.821725 5.161019 2.695869 3.633441 2.562070 45 H 4.113953 4.605677 3.796620 2.539518 3.070045 46 H 4.258391 7.390072 6.179889 2.648482 3.061373 47 H 4.433060 8.586678 6.758213 3.889344 2.512759 48 H 3.076894 7.834250 5.641175 3.743986 2.473844 36 37 38 39 40 36 H 0.000000 37 H 2.336550 0.000000 38 H 4.727096 2.457398 0.000000 39 H 6.292060 4.957342 4.303458 0.000000 40 H 4.747633 4.298110 4.956562 2.472113 0.000000 41 H 8.219099 8.790258 10.064967 7.332251 5.454777 42 H 11.095051 12.212671 13.879122 11.571014 9.507173 43 H 9.719489 11.124835 13.086291 11.528981 9.238235 44 H 5.985803 7.001308 8.946395 8.242623 6.075817 45 H 4.836572 5.448576 7.242217 6.599322 4.561350 46 H 5.816699 6.899028 8.475531 6.380395 4.040438 47 H 5.391844 7.006082 8.907004 7.554775 5.156761 48 H 6.713717 8.125601 9.936560 8.085674 5.700147 41 42 43 44 45 41 H 0.000000 42 H 4.287950 0.000000 43 H 4.950501 2.518524 0.000000 44 H 4.475629 5.985012 4.539115 0.000000 45 H 4.538343 7.177063 6.087786 1.771970 0.000000 46 H 3.517643 6.435026 6.081878 4.761595 4.411145 47 H 4.912199 6.909608 6.006144 4.906540 4.852631 48 H 3.565061 5.172176 4.573402 4.423998 4.756437 46 47 48 46 H 0.000000 47 H 1.775992 0.000000 48 H 1.774638 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318965 0.0729643 0.0655454 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4327378463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.3902821217 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000838 0.000122 -0.000133 Rot= 1.000000 -0.000003 -0.000005 0.000025 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 3673 3560. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3673 3560. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728011 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010566 0.000026142 0.000001628 2 9 -0.000001271 0.000009811 0.000013555 3 9 -0.000006538 -0.000002640 0.000004679 4 8 -0.000022220 -0.000003238 -0.000006235 5 7 0.000041528 0.000017592 -0.000003334 6 7 -0.000001082 0.000031687 0.000023236 7 7 -0.000025954 0.000019253 0.000012817 8 7 -0.000018975 -0.000004139 0.000040887 9 7 -0.000024529 -0.000007033 -0.000013203 10 6 -0.000007065 -0.000073214 -0.000018961 11 6 0.000032993 0.000019124 -0.000008807 12 6 -0.000019847 -0.000004976 0.000007223 13 6 -0.000010569 0.000005385 -0.000028426 14 6 0.000026775 0.000011176 0.000015250 15 6 0.000027188 0.000004826 0.000002333 16 6 0.000002507 -0.000038295 -0.000019199 17 6 -0.000001466 -0.000044238 0.000017522 18 6 0.000041503 0.000029862 -0.000045060 19 6 0.000038266 0.000026133 0.000018826 20 6 -0.000003996 -0.000009226 0.000002512 21 6 0.000012746 0.000011674 -0.000005719 22 6 0.000020959 -0.000026416 -0.000017361 23 6 -0.000024317 -0.000022150 -0.000028173 24 6 -0.000008420 0.000000612 0.000032758 25 6 -0.000026222 0.000008033 0.000001270 26 6 -0.000022484 -0.000015631 0.000003990 27 6 -0.000001196 0.000006172 -0.000001485 28 6 -0.000008389 0.000009593 -0.000003343 29 6 0.000004866 -0.000013932 0.000003554 30 6 -0.000000759 -0.000005785 0.000013490 31 6 0.000019626 -0.000018336 -0.000015598 32 1 -0.000008176 0.000002798 -0.000001796 33 1 -0.000006733 -0.000002643 -0.000005317 34 1 -0.000005801 -0.000009404 -0.000000819 35 1 -0.000004115 0.000006142 -0.000005331 36 1 -0.000008408 0.000004769 0.000018150 37 1 -0.000003883 0.000012050 0.000003153 38 1 -0.000004217 -0.000001946 0.000005694 39 1 -0.000002357 -0.000000754 -0.000003121 40 1 -0.000001041 0.000005955 -0.000005695 41 1 0.000001311 0.000003603 -0.000008974 42 1 0.000003499 0.000007232 0.000004494 43 1 0.000000993 0.000004806 -0.000000789 44 1 0.000005063 0.000004379 0.000007395 45 1 0.000011151 0.000010274 -0.000000479 46 1 -0.000014414 0.000003069 -0.000000809 47 1 -0.000007721 -0.000006078 -0.000002994 48 1 0.000000626 0.000007921 -0.000003389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073214 RMS 0.000016926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000036309 RMS 0.000010313 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 DE= 1.11D-07 DEPred=-4.20D-09 R=-2.63D+01 Trust test=-2.63D+01 RLast= 3.43D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00185 0.00201 0.00406 0.00464 Eigenvalues --- 0.00563 0.00662 0.00779 0.00914 0.01148 Eigenvalues --- 0.01381 0.01497 0.01608 0.01685 0.01773 Eigenvalues --- 0.01849 0.01948 0.01962 0.02029 0.02090 Eigenvalues --- 0.02149 0.02181 0.02197 0.02234 0.02262 Eigenvalues --- 0.02375 0.02418 0.02509 0.02587 0.02742 Eigenvalues --- 0.03038 0.03114 0.03479 0.04020 0.04238 Eigenvalues --- 0.04606 0.04732 0.05003 0.05096 0.05229 Eigenvalues --- 0.05434 0.05461 0.05649 0.06354 0.06614 Eigenvalues --- 0.06784 0.07661 0.07920 0.08439 0.10067 Eigenvalues --- 0.11439 0.11711 0.12643 0.13081 0.13426 Eigenvalues --- 0.14197 0.14558 0.14635 0.14825 0.15007 Eigenvalues --- 0.15625 0.15749 0.15793 0.15925 0.15987 Eigenvalues --- 0.16471 0.17377 0.17612 0.18753 0.18976 Eigenvalues --- 0.19384 0.20036 0.20551 0.20983 0.21494 Eigenvalues --- 0.22104 0.22302 0.22716 0.22898 0.23284 Eigenvalues --- 0.23656 0.24154 0.24437 0.25826 0.26367 Eigenvalues --- 0.26727 0.27279 0.28095 0.28675 0.29874 Eigenvalues --- 0.31195 0.31265 0.31626 0.32576 0.33188 Eigenvalues --- 0.33596 0.33845 0.34332 0.34487 0.34720 Eigenvalues --- 0.35065 0.35254 0.35319 0.35483 0.35532 Eigenvalues --- 0.35669 0.35718 0.35765 0.36165 0.36414 Eigenvalues --- 0.36602 0.37008 0.37529 0.38766 0.39199 Eigenvalues --- 0.39889 0.40886 0.41575 0.42230 0.43054 Eigenvalues --- 0.43271 0.44386 0.44562 0.45547 0.46081 Eigenvalues --- 0.47391 0.47738 0.48407 0.48732 0.49304 Eigenvalues --- 0.50038 0.50793 0.52210 0.52410 0.58260 Eigenvalues --- 0.59286 0.64361 1.25132 Eigenvalue 1 is 2.56D-08 Eigenvector: D16 D15 D14 D61 D60 1 -0.26633 -0.25573 -0.22805 -0.22245 -0.22162 D62 D19 D55 D54 D56 1 -0.22034 -0.21118 -0.21047 -0.20963 -0.20836 En-DIIS/RFO-DIIS IScMMF= 0 using points: 218 217 216 215 214 RFO step: Lambda=-6.00637248D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.01305 0.21041 0.58766 0.04883 0.14005 Iteration 1 RMS(Cart)= 0.00064098 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 -0.00001 0.00001 0.00000 3.27542 R2 3.24653 0.00001 0.00006 -0.00003 0.00003 3.24656 R3 2.55985 0.00001 0.00003 -0.00005 -0.00002 2.55983 R4 2.54144 -0.00001 -0.00001 0.00003 0.00002 2.54146 R5 2.65405 -0.00002 0.00000 -0.00002 -0.00002 2.65403 R6 1.84106 0.00000 0.00001 0.00004 0.00006 1.84112 R7 2.55560 -0.00001 -0.00003 0.00013 0.00011 2.55571 R8 2.54012 0.00001 0.00002 0.00015 0.00017 2.54029 R9 2.73557 0.00002 0.00008 -0.00003 0.00005 2.73563 R10 2.49461 -0.00004 -0.00007 -0.00010 -0.00017 2.49445 R11 2.56893 0.00001 0.00003 0.00009 0.00013 2.56906 R12 2.49731 -0.00002 -0.00004 -0.00016 -0.00020 2.49711 R13 2.46220 0.00000 0.00001 0.00001 0.00002 2.46221 R14 2.60727 -0.00003 -0.00011 0.00003 -0.00008 2.60719 R15 2.19183 -0.00002 -0.00002 0.00001 -0.00002 2.19181 R16 2.04250 -0.00001 -0.00002 0.00000 -0.00002 2.04248 R17 2.04178 0.00001 0.00002 -0.00003 -0.00001 2.04178 R18 2.93570 0.00003 0.00010 -0.00008 0.00002 2.93572 R19 2.06052 0.00000 -0.00001 0.00002 0.00000 2.06052 R20 2.06041 0.00000 -0.00002 0.00007 0.00005 2.06047 R21 2.95531 -0.00003 -0.00010 -0.00002 -0.00012 2.95519 R22 2.88420 -0.00002 -0.00007 0.00012 0.00005 2.88425 R23 2.90169 0.00000 0.00002 0.00006 0.00009 2.90177 R24 2.84681 0.00002 0.00001 0.00007 0.00008 2.84689 R25 2.06377 0.00001 0.00002 0.00003 0.00005 2.06382 R26 2.06368 -0.00001 -0.00004 0.00003 -0.00001 2.06367 R27 2.06422 0.00001 0.00002 0.00005 0.00008 2.06429 R28 2.06409 0.00001 0.00002 -0.00003 -0.00002 2.06407 R29 2.58133 0.00000 0.00003 0.00001 0.00003 2.58136 R30 2.04044 0.00002 0.00004 0.00010 0.00014 2.04058 R31 2.78678 -0.00002 -0.00004 -0.00014 -0.00018 2.78661 R32 2.71257 0.00001 0.00003 0.00004 0.00007 2.71264 R33 2.64609 -0.00001 -0.00001 0.00004 0.00003 2.64612 R34 2.64541 -0.00003 -0.00006 -0.00004 -0.00010 2.64531 R35 2.61840 0.00000 0.00000 0.00004 0.00004 2.61845 R36 2.04919 0.00001 0.00003 -0.00002 0.00001 2.04920 R37 2.64506 -0.00002 -0.00003 -0.00004 -0.00007 2.64499 R38 2.04818 0.00001 0.00002 0.00003 0.00005 2.04823 R39 2.64406 -0.00002 -0.00006 -0.00005 -0.00012 2.64394 R40 2.61937 0.00001 0.00002 -0.00007 -0.00004 2.61933 R41 2.04843 0.00000 0.00000 -0.00005 -0.00004 2.04839 R42 2.04763 0.00000 0.00002 -0.00001 0.00000 2.04764 R43 2.63380 0.00000 0.00000 0.00004 0.00004 2.63384 R44 2.63598 -0.00002 -0.00004 0.00000 -0.00004 2.63594 R45 2.61787 -0.00001 -0.00002 0.00005 0.00003 2.61790 R46 2.04400 0.00000 -0.00001 0.00005 0.00003 2.04404 R47 2.61721 -0.00002 -0.00004 0.00002 -0.00002 2.61719 R48 2.62746 0.00000 0.00001 -0.00010 -0.00009 2.62737 R49 2.04688 0.00000 0.00000 -0.00003 -0.00003 2.04685 R50 2.61599 -0.00001 -0.00003 -0.00004 -0.00007 2.61592 R51 2.04730 0.00000 0.00001 -0.00003 -0.00003 2.04727 A1 1.56328 0.00001 0.00004 -0.00004 0.00000 1.56329 A2 1.86067 0.00000 0.00001 -0.00008 -0.00007 1.86060 A3 1.91277 0.00001 0.00003 -0.00006 -0.00004 1.91274 A4 2.11313 -0.00003 -0.00018 0.00018 0.00000 2.11313 A5 2.25541 0.00002 0.00015 -0.00013 0.00002 2.25543 A6 1.78837 -0.00001 -0.00001 -0.00006 -0.00007 1.78830 A7 1.78571 0.00000 0.00000 -0.00006 -0.00006 1.78565 A8 1.95765 0.00001 0.00003 -0.00012 -0.00009 1.95756 A9 2.00893 0.00001 0.00002 0.00011 0.00013 2.00906 A10 2.12274 -0.00001 0.00003 -0.00006 -0.00003 2.12271 A11 2.15150 -0.00001 -0.00005 -0.00006 -0.00010 2.15140 A12 1.92897 -0.00001 -0.00003 0.00007 0.00004 1.92901 A13 2.14442 0.00000 -0.00005 -0.00013 -0.00018 2.14424 A14 2.20977 0.00001 0.00008 0.00006 0.00014 2.20991 A15 1.95453 0.00001 -0.00004 0.00011 0.00006 1.95459 A16 1.90062 0.00000 0.00005 -0.00012 -0.00007 1.90056 A17 1.86044 -0.00001 -0.00018 0.00018 0.00000 1.86044 A18 1.93122 0.00000 0.00010 -0.00010 0.00000 1.93122 A19 1.91783 0.00001 0.00004 0.00003 0.00007 1.91789 A20 1.89709 0.00000 0.00002 -0.00009 -0.00007 1.89702 A21 1.91355 0.00001 0.00001 0.00015 0.00015 1.91371 A22 1.92962 -0.00002 -0.00017 -0.00002 -0.00019 1.92942 A23 1.86961 0.00001 0.00002 0.00004 0.00006 1.86967 A24 1.91485 0.00002 0.00016 -0.00028 -0.00012 1.91474 A25 1.90810 -0.00001 -0.00002 0.00005 0.00003 1.90813 A26 1.92753 0.00000 0.00000 0.00007 0.00008 1.92761 A27 1.94426 -0.00003 -0.00015 -0.00002 -0.00017 1.94410 A28 1.92656 0.00001 0.00007 0.00026 0.00034 1.92690 A29 1.88487 0.00000 0.00002 0.00004 0.00006 1.88493 A30 1.91477 0.00001 0.00007 -0.00037 -0.00030 1.91448 A31 1.90227 0.00001 -0.00004 0.00005 0.00001 1.90228 A32 1.88992 -0.00001 0.00002 0.00004 0.00007 1.88998 A33 1.92278 0.00000 0.00006 -0.00009 -0.00003 1.92274 A34 1.92528 0.00001 0.00004 -0.00003 0.00002 1.92530 A35 1.92883 -0.00001 -0.00005 -0.00008 -0.00014 1.92869 A36 1.89870 -0.00001 -0.00003 0.00007 0.00004 1.89874 A37 1.89666 0.00000 -0.00001 0.00009 0.00009 1.89675 A38 1.89085 0.00000 -0.00001 0.00005 0.00003 1.89088 A39 1.98482 -0.00002 -0.00005 0.00009 0.00005 1.98487 A40 2.14635 0.00000 0.00000 0.00002 0.00002 2.14638 A41 2.15191 0.00002 0.00005 -0.00012 -0.00006 2.15185 A42 1.92604 -0.00002 -0.00010 0.00001 -0.00009 1.92595 A43 2.10971 0.00001 0.00004 -0.00012 -0.00008 2.10963 A44 2.24721 0.00001 0.00007 0.00012 0.00019 2.24740 A45 1.99288 0.00002 0.00007 0.00006 0.00013 1.99301 A46 2.08166 0.00001 0.00009 -0.00013 -0.00003 2.08162 A47 2.20860 -0.00003 -0.00017 0.00007 -0.00010 2.20851 A48 2.11335 0.00000 0.00002 0.00001 0.00003 2.11338 A49 2.09046 -0.00001 -0.00004 -0.00003 -0.00007 2.09040 A50 2.07937 0.00000 0.00002 0.00002 0.00004 2.07941 A51 2.10633 0.00000 -0.00003 -0.00003 -0.00006 2.10627 A52 2.10028 0.00000 0.00000 -0.00001 -0.00002 2.10027 A53 2.07642 0.00000 0.00003 0.00005 0.00008 2.07650 A54 2.08793 0.00000 0.00001 0.00000 0.00001 2.08795 A55 2.09926 0.00000 -0.00004 -0.00001 -0.00005 2.09922 A56 2.09595 0.00000 0.00003 0.00001 0.00003 2.09598 A57 2.09193 -0.00001 -0.00008 0.00010 0.00002 2.09195 A58 2.09279 0.00001 0.00007 -0.00008 -0.00001 2.09278 A59 2.09846 0.00000 0.00000 -0.00002 -0.00001 2.09844 A60 2.08789 0.00000 0.00000 0.00006 0.00007 2.08795 A61 2.09568 0.00000 0.00002 -0.00002 0.00001 2.09568 A62 2.09961 0.00000 -0.00003 -0.00004 -0.00007 2.09954 A63 2.10634 0.00000 -0.00001 -0.00003 -0.00004 2.10630 A64 2.08527 0.00000 -0.00001 -0.00001 -0.00002 2.08525 A65 2.09155 0.00001 0.00003 0.00004 0.00006 2.09162 A66 2.09919 0.00001 0.00005 -0.00011 -0.00006 2.09912 A67 2.13979 -0.00001 -0.00003 0.00014 0.00011 2.13990 A68 2.04380 0.00000 -0.00002 -0.00002 -0.00004 2.04376 A69 2.09303 0.00000 0.00000 -0.00002 -0.00002 2.09302 A70 2.08876 0.00001 0.00007 0.00001 0.00008 2.08884 A71 2.10138 -0.00001 -0.00008 0.00001 -0.00007 2.10131 A72 2.06895 -0.00001 -0.00003 0.00001 -0.00002 2.06893 A73 2.07601 0.00000 0.00002 0.00001 0.00003 2.07604 A74 2.13822 0.00000 0.00001 -0.00002 -0.00001 2.13822 A75 2.06203 0.00000 -0.00001 0.00001 0.00000 2.06203 A76 2.10252 0.00000 0.00001 -0.00004 -0.00003 2.10249 A77 2.11864 0.00000 0.00000 0.00003 0.00003 2.11867 A78 2.08164 0.00000 -0.00001 0.00003 0.00002 2.08166 A79 2.11831 0.00000 -0.00002 -0.00005 -0.00007 2.11824 A80 2.08324 0.00000 0.00003 0.00002 0.00005 2.08329 A81 2.08382 -0.00001 -0.00005 0.00003 -0.00001 2.08381 A82 2.05167 0.00000 0.00001 -0.00005 -0.00003 2.05164 A83 2.14765 0.00000 0.00003 0.00001 0.00004 2.14769 A84 3.14163 -0.00001 -0.00016 0.00021 0.00005 3.14168 A85 3.14155 0.00003 0.00036 0.00018 0.00054 3.14210 D1 0.00047 -0.00001 -0.00022 -0.00010 -0.00032 0.00015 D2 3.12730 0.00000 0.00035 -0.00013 0.00021 3.12751 D3 0.00777 0.00001 0.00030 0.00004 0.00034 0.00811 D4 -3.11293 0.00000 -0.00014 -0.00022 -0.00036 -3.11329 D5 1.26392 0.00001 0.00016 0.00005 0.00021 1.26413 D6 -0.84945 0.00000 0.00006 0.00032 0.00038 -0.84907 D7 -2.95055 0.00001 0.00014 0.00022 0.00036 -2.95019 D8 0.00527 -0.00001 -0.00019 0.00009 -0.00010 0.00518 D9 3.08684 -0.00001 -0.00019 -0.00016 -0.00036 3.08648 D10 -0.00612 0.00000 0.00002 0.00000 0.00002 -0.00611 D11 -3.14020 0.00000 -0.00001 0.00012 0.00011 -3.14009 D12 -3.08134 0.00000 0.00003 0.00027 0.00030 -3.08104 D13 0.06777 0.00000 0.00000 0.00039 0.00039 0.06817 D14 -1.58240 0.00000 -0.00038 0.00117 0.00079 -1.58161 D15 2.55930 -0.00001 -0.00052 0.00131 0.00079 2.56009 D16 0.51552 0.00000 -0.00047 0.00138 0.00091 0.51643 D17 1.48617 0.00000 -0.00039 0.00086 0.00047 1.48664 D18 -0.65532 0.00000 -0.00053 0.00100 0.00048 -0.65484 D19 -2.69909 0.00001 -0.00048 0.00107 0.00059 -2.69850 D20 -0.00292 0.00002 0.00031 -0.00016 0.00015 -0.00277 D21 3.13213 -0.00001 -0.00015 0.00005 -0.00010 3.13203 D22 -0.00058 -0.00002 -0.00030 0.00016 -0.00014 -0.00072 D23 -3.13550 0.00001 0.00016 -0.00005 0.00011 -3.13539 D24 0.00398 0.00001 0.00016 -0.00009 0.00007 0.00406 D25 3.13771 0.00001 0.00019 -0.00022 -0.00003 3.13769 D26 -0.00860 0.00000 0.00008 0.00013 0.00021 -0.00839 D27 -3.13538 -0.00001 -0.00049 0.00016 -0.00033 -3.13570 D28 0.01499 0.00001 0.00015 -0.00009 0.00006 0.01505 D29 -3.13637 0.00000 0.00005 -0.00035 -0.00030 -3.13668 D30 0.95290 0.00000 -0.00042 0.00050 0.00008 0.95298 D31 3.07515 -0.00001 -0.00052 0.00039 -0.00013 3.07502 D32 -1.09182 -0.00001 -0.00043 0.00034 -0.00009 -1.09192 D33 3.07691 0.00001 -0.00031 0.00035 0.00004 3.07696 D34 -1.08402 -0.00001 -0.00041 0.00024 -0.00017 -1.08419 D35 1.03219 0.00000 -0.00032 0.00018 -0.00013 1.03206 D36 -1.11123 0.00001 -0.00019 0.00019 0.00000 -1.11122 D37 1.01103 0.00000 -0.00029 0.00008 -0.00021 1.01082 D38 3.12724 0.00000 -0.00020 0.00003 -0.00017 3.12707 D39 -1.04233 0.00000 0.00009 0.00014 0.00023 -1.04210 D40 1.08943 0.00001 0.00013 -0.00016 -0.00003 1.08940 D41 -3.13072 0.00001 0.00021 0.00007 0.00028 -3.13044 D42 3.12826 0.00000 0.00009 0.00015 0.00024 3.12850 D43 -1.02317 0.00000 0.00013 -0.00015 -0.00002 -1.02319 D44 1.03987 0.00000 0.00021 0.00008 0.00029 1.04016 D45 1.02379 -0.00001 0.00001 0.00022 0.00023 1.02402 D46 -3.12764 0.00000 0.00005 -0.00008 -0.00003 -3.12767 D47 -1.06460 0.00000 0.00013 0.00015 0.00028 -1.06432 D48 -0.02862 -0.00001 -0.00022 -0.00012 -0.00034 -0.02896 D49 -3.13859 -0.00001 0.00005 -0.00058 -0.00052 -3.13912 D50 2.04363 0.00000 -0.00022 0.00011 -0.00011 2.04352 D51 -1.06634 0.00000 0.00006 -0.00035 -0.00029 -1.06663 D52 -2.13105 0.00001 -0.00003 -0.00016 -0.00019 -2.13124 D53 1.04217 0.00002 0.00025 -0.00062 -0.00037 1.04179 D54 1.00624 0.00001 0.00076 0.00108 0.00184 1.00808 D55 3.10269 0.00001 0.00078 0.00109 0.00187 3.10456 D56 -1.08994 0.00001 0.00076 0.00108 0.00183 -1.08811 D57 -1.13231 0.00000 0.00071 0.00101 0.00173 -1.13058 D58 0.96414 0.00000 0.00074 0.00102 0.00176 0.96590 D59 3.05470 0.00000 0.00072 0.00101 0.00172 3.05642 D60 3.08429 0.00000 0.00067 0.00115 0.00181 3.08610 D61 -1.10244 0.00000 0.00069 0.00116 0.00185 -1.10060 D62 0.98811 0.00000 0.00067 0.00114 0.00181 0.98992 D63 2.36994 0.00000 -0.00033 0.00025 -0.00007 2.36986 D64 -0.78782 0.00002 0.00030 0.00022 0.00051 -0.78731 D65 -1.76422 -0.00002 -0.00042 0.00016 -0.00026 -1.76448 D66 1.36120 0.00000 0.00020 0.00012 0.00033 1.36153 D67 0.30999 -0.00001 -0.00041 0.00003 -0.00038 0.30961 D68 -2.84777 0.00001 0.00021 -0.00001 0.00021 -2.84756 D69 -0.01434 -0.00001 -0.00032 0.00002 -0.00030 -0.01464 D70 3.13786 -0.00001 -0.00021 0.00030 0.00009 3.13796 D71 3.10427 0.00000 0.00016 0.00030 0.00046 3.10473 D72 -0.02672 0.00001 0.00028 0.00058 0.00086 -0.02586 D73 2.83236 0.00000 -0.00038 -0.00018 -0.00056 2.83181 D74 -0.30711 0.00000 -0.00028 -0.00034 -0.00062 -0.30774 D75 -0.32032 0.00000 -0.00050 -0.00047 -0.00097 -0.32129 D76 2.82339 0.00000 -0.00040 -0.00063 -0.00104 2.82235 D77 3.13272 0.00000 -0.00014 -0.00037 -0.00051 3.13221 D78 -0.02740 0.00000 -0.00017 -0.00041 -0.00057 -0.02797 D79 -0.01098 -0.00001 -0.00023 -0.00021 -0.00044 -0.01142 D80 3.11210 -0.00001 -0.00026 -0.00025 -0.00051 3.11159 D81 -3.13616 0.00000 -0.00006 0.00026 0.00020 -3.13596 D82 -0.00124 0.00000 0.00014 0.00002 0.00016 -0.00108 D83 0.00751 0.00000 0.00003 0.00010 0.00014 0.00764 D84 -3.14076 0.00001 0.00023 -0.00013 0.00010 -3.14066 D85 0.00700 0.00001 0.00027 0.00012 0.00039 0.00739 D86 3.13913 0.00000 0.00008 0.00001 0.00010 3.13923 D87 -3.11632 0.00001 0.00030 0.00016 0.00045 -3.11586 D88 0.01581 0.00000 0.00011 0.00006 0.00017 0.01597 D89 3.13855 -0.00001 -0.00054 -0.00021 -0.00074 3.13781 D90 0.00052 0.00000 -0.00011 0.00008 -0.00003 0.00049 D91 0.00640 -0.00001 -0.00035 -0.00010 -0.00045 0.00595 D92 -3.13162 0.00000 0.00007 0.00019 0.00026 -3.13136 D93 3.14122 0.00001 0.00034 0.00010 0.00044 -3.14152 D94 0.00284 0.00001 0.00029 0.00009 0.00037 0.00321 D95 -0.00394 0.00000 -0.00008 -0.00019 -0.00027 -0.00421 D96 3.14086 0.00000 -0.00014 -0.00020 -0.00034 3.14052 D97 -0.00014 0.00000 0.00012 0.00010 0.00022 0.00008 D98 -3.13503 0.00000 -0.00007 0.00033 0.00026 -3.13477 D99 3.13824 0.00000 0.00018 0.00011 0.00028 3.13853 D100 0.00335 0.00000 -0.00002 0.00034 0.00032 0.00367 D101 -3.10991 0.00000 0.00026 -0.00060 -0.00034 -3.11025 D102 0.02698 0.00000 0.00020 -0.00031 -0.00011 0.02687 D103 0.00175 0.00000 0.00000 -0.00016 -0.00016 0.00160 D104 3.13865 0.00000 -0.00006 0.00013 0.00007 3.13872 D105 -0.02207 0.00000 -0.00008 0.00084 0.00077 -0.02130 D106 3.10902 -0.00001 -0.00030 0.00057 0.00027 3.10928 D107 -3.13298 0.00001 0.00019 0.00040 0.00059 -3.13239 D108 -0.00190 0.00000 -0.00004 0.00012 0.00009 -0.00181 D109 3.13917 0.00000 -0.00002 0.00045 0.00044 3.13961 D110 -0.00047 0.00000 0.00003 0.00023 0.00026 -0.00021 D111 0.00232 0.00000 0.00005 0.00016 0.00020 0.00252 D112 -3.13733 0.00000 0.00010 -0.00006 0.00003 -3.13730 D113 -3.14042 0.00000 0.00002 -0.00047 -0.00045 -3.14087 D114 0.00083 0.00000 -0.00019 -0.00043 -0.00061 0.00022 D115 -0.00078 0.00000 -0.00003 -0.00025 -0.00028 -0.00106 D116 3.14047 -0.00001 -0.00024 -0.00020 -0.00044 3.14004 D117 0.00068 0.00000 -0.00001 0.00021 0.00019 0.00087 D118 3.14128 0.00000 -0.00013 0.00012 -0.00001 3.14126 D119 -3.14057 0.00000 0.00020 0.00016 0.00036 -3.14022 D120 0.00002 0.00000 0.00008 0.00007 0.00015 0.00017 D121 3.13194 -0.00001 -0.00018 -0.00042 -0.00060 3.13134 D122 0.00068 0.00000 0.00004 -0.00015 -0.00011 0.00057 D123 -0.00867 0.00000 -0.00007 -0.00033 -0.00040 -0.00907 D124 -3.13994 0.00000 0.00016 -0.00006 0.00009 -3.13984 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.004817 0.000006 NO RMS Displacement 0.000641 0.000004 NO Predicted change in Energy=-1.162257D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992743 7.927905 6.677419 2 9 0 -2.006832 10.812325 2.835176 3 9 0 2.412173 9.468648 -0.000256 4 8 0 1.073438 8.393908 4.471454 5 7 0 1.117002 11.170668 5.084376 6 7 0 2.152278 10.907370 5.913788 7 7 0 2.698481 12.552742 4.461856 8 7 0 -0.511041 7.358728 6.486715 9 7 0 3.789214 4.279318 11.977762 10 6 0 3.071298 11.760759 5.502036 11 6 0 1.462951 12.146944 4.227497 12 6 0 -0.104774 10.396601 5.145346 13 6 0 -0.064027 9.169439 4.193597 14 6 0 -1.364699 8.319883 4.372577 15 6 0 -1.373141 7.104329 3.434348 16 6 0 -1.499057 7.859712 5.800778 17 6 0 -2.209234 7.235804 8.040742 18 6 0 -0.890845 7.007438 7.765709 19 6 0 2.997296 4.742360 11.268027 20 6 0 0.109652 6.429010 8.681622 21 6 0 -0.108357 6.398356 10.064472 22 6 0 0.832637 5.842783 10.916423 23 6 0 2.017011 5.314889 10.389492 24 6 0 2.250745 5.348014 9.010440 25 6 0 1.300312 5.902272 8.167401 26 6 0 0.062853 9.652674 2.751407 27 6 0 1.188522 9.325771 1.997356 28 6 0 1.313526 9.799230 0.701454 29 6 0 0.352903 10.599203 0.105335 30 6 0 -0.775725 10.931436 0.846201 31 6 0 -0.899156 10.457360 2.140907 32 1 0 4.042717 11.818145 5.972418 33 1 0 0.792721 12.526544 3.469806 34 1 0 0.905137 7.947158 5.320753 35 1 0 -2.219355 8.957356 4.136075 36 1 0 -2.757938 7.022247 8.945921 37 1 0 -1.011235 6.825972 10.486207 38 1 0 0.658134 5.824495 11.986003 39 1 0 3.169307 4.939350 8.605218 40 1 0 1.475006 5.923973 7.098234 41 1 0 1.962033 8.706169 2.430663 42 1 0 0.485303 10.952260 -0.910062 43 1 0 -1.559284 11.554154 0.431531 44 1 0 -0.946329 11.045299 4.900585 45 1 0 -0.210230 10.061975 6.177708 46 1 0 -0.494434 6.482039 3.616543 47 1 0 -2.270272 6.503545 3.600187 48 1 0 -1.363304 7.426445 2.390711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904562 0.000000 3 F 8.728021 5.419663 0.000000 4 O 4.649438 4.244314 4.789934 0.000000 5 N 5.472047 3.865960 5.516142 2.843935 0.000000 6 N 5.994296 5.175430 6.092075 3.092203 1.352422 7 N 7.660801 5.274003 5.431763 4.465060 2.190602 8 N 2.553268 5.243897 7.421437 2.764679 4.375838 9 N 9.348838 12.643623 13.126245 8.980533 10.106938 10 C 7.269449 5.813697 5.996953 4.048362 2.083728 11 C 6.607240 3.969780 5.093936 3.781073 1.344261 12 C 4.096592 3.021181 5.802874 2.419316 1.447631 13 C 4.035858 2.884245 4.879498 1.404450 2.488621 14 C 2.848942 2.998033 5.891188 2.441264 3.846098 15 C 3.717377 3.809174 5.631618 2.953702 5.045644 16 C 1.733276 4.215513 7.179025 2.944521 4.280120 17 C 1.718005 6.319050 9.539426 4.985676 5.940295 18 C 2.539608 6.327144 8.790774 4.078336 5.343546 19 C 8.191578 11.532508 12.233330 7.951631 9.115711 20 C 3.986022 7.607489 9.482406 4.745022 6.036411 21 C 4.704395 8.680440 10.820282 6.054810 7.005556 22 C 6.078685 9.902802 11.611017 6.935694 7.904429 23 C 6.760545 10.172551 11.196282 6.737497 7.952636 24 C 6.292295 9.280061 9.909507 5.591593 7.113554 25 C 4.975294 7.967336 8.981419 4.463154 6.106934 26 C 5.265459 2.373900 3.622820 2.358884 2.976286 27 C 6.429619 3.622439 2.346953 2.646276 3.597006 28 C 7.599866 4.074789 1.344882 4.030567 4.596680 29 C 7.843562 3.614665 2.351573 4.944238 5.069642 30 C 6.923833 2.342185 3.608176 4.795926 4.647771 31 C 5.600106 1.354605 4.065345 3.685160 3.638367 32 H 8.070235 6.888469 6.622058 4.774401 3.125325 33 H 6.765057 3.343471 4.900478 4.261547 2.133166 34 H 4.127273 4.781928 5.735785 0.974279 3.239101 35 H 2.848917 2.275613 6.230707 3.357446 4.114524 36 H 2.453865 7.229803 10.618334 6.048286 6.865573 37 H 4.432550 8.684498 11.343252 6.556031 7.251590 38 H 6.777485 10.757237 12.650175 7.952536 8.742116 39 H 7.114684 9.725103 9.754075 5.780541 7.445644 40 H 4.914632 7.361579 7.989466 3.627921 5.631306 41 H 6.571943 4.511254 2.587154 2.247651 3.718874 42 H 8.877691 4.500792 2.596475 5.987635 6.031586 43 H 7.363125 2.555018 4.506467 5.765358 5.381314 44 H 4.130750 2.333422 6.146837 3.360578 2.075290 45 H 3.542082 3.868245 6.737676 2.709531 2.046001 46 H 4.207260 4.652877 5.518101 2.616169 5.170542 47 H 3.467005 4.384088 6.609109 3.938651 5.954702 48 H 4.613285 3.475033 4.913404 3.347116 5.237075 6 7 8 9 10 6 N 0.000000 7 N 2.261348 0.000000 8 N 4.473743 6.432641 0.000000 9 N 9.131398 11.230677 7.624078 0.000000 10 C 1.320004 1.359487 5.760262 9.920807 0.000000 11 C 2.203473 1.321413 5.650462 11.286171 2.088150 12 C 2.438375 3.601992 3.345593 9.963243 3.474995 13 C 3.300223 4.376089 2.955822 9.967647 4.272847 14 C 4.630286 5.868092 2.474293 10.036325 5.726550 15 C 5.747985 6.878888 3.181961 10.374031 6.760970 16 C 4.757441 6.437125 1.302947 8.884828 6.016275 17 C 6.084992 8.072418 2.305206 7.760304 7.402991 18 C 5.282016 7.385737 1.379668 6.861996 6.589147 19 C 8.209098 10.364137 6.481879 1.159856 9.083504 20 C 5.647030 7.874552 2.463180 5.387476 6.878130 21 C 6.532217 8.783173 3.726233 4.831362 7.725373 22 C 7.240018 9.495598 4.870921 3.508877 8.327643 23 C 7.164222 9.380181 5.079370 2.595325 8.157695 24 C 6.364385 8.532186 4.247307 3.509131 7.355644 25 C 5.554784 7.740458 2.868269 4.831922 6.675510 26 C 3.992569 4.275812 4.420866 11.308596 4.589197 27 C 4.332288 4.332099 5.187689 11.482108 4.664419 28 C 5.394433 4.862155 6.538680 12.796624 5.475669 29 C 6.088583 5.319523 7.208958 13.881776 6.153314 30 C 5.852710 5.269886 6.682042 13.747764 6.096242 31 C 4.873232 4.766595 5.351467 12.526482 5.362886 32 H 2.099215 2.151372 6.394342 9.641698 1.080836 33 H 3.231589 2.148668 6.124366 12.222154 3.147746 34 H 3.266483 5.016492 1.926467 8.129374 4.389610 35 H 5.106271 6.100660 3.316543 10.930645 6.141330 36 H 6.956885 8.970270 3.348054 7.718868 8.264009 37 H 6.897293 9.102236 4.065706 5.635113 8.115489 38 H 8.058529 10.297822 5.827780 3.491604 9.116163 39 H 6.625362 8.680604 4.887373 3.491988 7.494730 40 H 5.166804 7.237954 2.525245 5.645374 6.258121 41 H 4.124759 4.411828 4.937940 10.680951 4.471502 42 H 7.024653 6.026376 8.283627 14.884220 6.961038 43 H 6.652004 5.947206 7.440810 14.657596 6.869862 44 H 3.262970 3.968565 4.036841 10.876135 4.124919 45 H 2.523053 4.196269 2.737429 9.114566 3.756438 46 H 5.644996 6.911057 3.001124 9.649435 6.643374 47 H 6.656228 7.875517 3.486871 10.575837 7.732251 48 H 6.073568 6.860515 4.184278 11.329802 6.937746 11 12 13 14 15 11 C 0.000000 12 C 2.522679 0.000000 13 C 3.346393 1.553516 0.000000 14 C 4.760572 2.548987 1.563818 0.000000 15 C 5.839561 3.921138 2.560258 1.535551 0.000000 16 C 5.443259 2.968067 2.521453 1.506508 2.487257 17 C 7.221155 4.775218 4.810549 3.917129 4.683503 18 C 6.668870 4.355529 4.256508 3.668841 4.359207 19 C 10.332045 8.892722 8.889223 8.909147 9.276106 20 C 7.373291 5.319117 5.261415 4.931225 5.494417 21 C 8.341795 6.339067 6.492152 6.137453 6.786502 22 C 9.213115 7.410892 7.554272 7.333909 7.901797 23 C 9.217057 7.604396 7.587977 7.527896 7.941615 24 C 8.350007 6.780534 6.569888 6.588870 6.878226 25 C 7.385474 5.595183 5.322304 5.229514 5.567233 26 C 3.218773 2.512462 1.526278 2.538193 3.003756 27 C 3.606641 3.567791 2.533140 3.629384 3.682645 28 C 4.238758 4.702829 3.806488 4.778964 4.685017 29 C 4.540917 5.064803 4.351085 5.133694 5.125983 30 C 4.233472 4.383933 3.849183 4.427463 4.658558 31 C 3.576045 3.108277 2.563146 3.125042 3.624978 32 H 3.131782 4.461672 5.200499 6.636073 7.615339 33 H 1.080463 2.854749 3.539498 4.813050 5.838890 34 H 4.375451 2.655270 1.924508 2.487995 3.075620 35 H 4.872495 2.749819 2.166501 1.092128 2.154579 36 H 8.145057 5.733229 5.869597 4.953832 5.683470 37 H 8.579382 6.488132 6.781296 6.303426 7.066624 38 H 10.040693 8.263218 8.510685 8.263358 8.882278 39 H 8.603808 7.243750 6.914514 7.064026 7.215183 40 H 6.853222 5.129706 4.619371 4.607984 4.788449 41 H 3.913646 3.807723 2.725340 3.871356 3.833623 42 H 5.364473 6.109412 5.433926 6.185321 6.093791 43 H 4.888216 5.067108 4.698489 5.101981 5.371453 44 H 2.733367 1.090382 2.190237 2.807440 4.226496 45 H 3.309072 1.090352 2.180526 2.761554 4.198340 46 H 6.024597 4.220529 2.782151 2.169475 1.092047 47 H 6.795470 4.715164 3.510931 2.171574 1.092376 48 H 5.800397 4.241902 2.824278 2.173943 1.092261 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226487 1.365996 0.000000 19 C 7.734720 6.613667 5.702144 0.000000 20 C 3.596403 2.537494 1.474609 4.227619 0.000000 21 C 4.716852 3.034878 2.503513 3.719670 1.400264 22 C 5.972824 4.411692 3.775422 2.453631 2.420889 23 C 6.316261 5.202662 4.266684 1.435469 2.792150 24 C 5.538192 4.939178 3.764655 2.453743 2.420940 25 C 4.155592 3.756496 2.486748 3.720085 1.399838 26 C 3.866903 6.243453 5.748916 10.259383 6.749937 27 C 4.882462 7.241218 6.555329 10.498794 7.364415 28 C 6.138034 8.534995 7.909302 11.834673 8.745901 29 C 6.585791 8.991534 8.551550 12.880261 9.539517 30 C 5.874226 8.214260 7.955539 12.694676 9.080174 31 C 4.527948 6.848561 6.598517 11.451982 7.747661 32 H 6.812482 8.022637 7.120311 8.899612 7.200803 33 H 5.697807 7.609016 7.193728 11.236811 8.050437 34 H 2.453207 4.195674 3.175915 7.072335 3.772667 35 H 2.120115 4.267349 4.329129 9.790014 5.699018 36 H 3.489707 1.079829 2.208881 6.611564 2.940214 37 H 4.822845 2.753809 2.729200 4.584866 2.161132 38 H 6.859490 5.077271 4.648610 2.675478 3.403705 39 H 6.179565 5.875461 4.633206 2.675620 3.403882 40 H 3.778297 4.022791 2.686386 4.593555 2.150900 41 H 4.904418 7.143839 6.283894 9.740768 6.905886 42 H 7.650942 10.059298 9.629351 13.898878 10.611377 43 H 6.517771 8.773293 8.655033 13.586486 9.854768 44 H 3.356162 5.095858 4.951398 9.788950 6.059824 45 H 2.579363 3.931177 3.509299 8.031057 4.423839 46 H 2.770944 4.804398 4.201043 8.588589 5.101250 47 H 2.697510 4.500940 4.416820 9.468094 5.611646 48 H 3.440161 5.716187 5.411967 10.248214 6.537587 21 22 23 24 25 21 C 0.000000 22 C 1.385623 0.000000 23 C 2.407639 1.399668 0.000000 24 C 2.789186 2.426643 1.399112 0.000000 25 C 2.414399 2.789154 2.407564 1.386088 0.000000 26 C 8.006298 9.042970 8.998636 7.905217 6.702970 27 C 8.679287 9.581629 9.338176 8.132295 7.057075 28 C 10.062494 10.964958 10.698705 9.472642 8.421806 29 C 10.818700 11.820884 11.681486 10.510836 9.378467 30 C 10.294208 11.396955 11.420130 10.343544 9.121534 31 C 8.937771 10.064944 10.148310 9.122377 7.867980 32 H 7.959298 8.393613 8.118273 7.369079 6.880137 33 H 9.047445 10.006317 10.069207 9.184539 8.136709 34 H 5.092035 5.978727 5.818696 4.709564 3.527198 35 H 6.793429 8.061534 8.385678 7.534492 6.162238 36 H 2.942903 4.262187 5.272486 5.281489 4.281335 37 H 1.084392 2.133450 3.385705 3.873339 3.401960 38 H 2.146884 1.083877 2.157566 3.408434 3.873005 39 H 3.873138 3.408502 2.156954 1.083960 2.147568 40 H 3.395680 3.872699 3.390742 2.142435 1.083562 41 H 8.239390 9.026773 8.651403 7.392836 6.419492 42 H 11.896674 12.887713 12.720299 11.529992 10.419546 43 H 11.021842 12.176781 12.283294 11.253007 9.998237 44 H 6.997286 8.149920 8.470365 7.718241 6.493859 45 H 5.342230 6.429975 6.725664 6.025130 4.852190 46 H 6.460018 7.447013 7.317269 6.157608 4.926210 47 H 6.817031 7.974456 8.117164 7.144625 5.828382 48 H 7.843371 8.945273 8.936761 7.823173 6.541261 26 27 28 29 30 26 C 0.000000 27 C 1.393768 0.000000 28 C 2.405820 1.385334 0.000000 29 C 2.825198 2.428915 1.384959 0.000000 30 C 2.443002 2.785962 2.380717 1.390347 0.000000 31 C 1.394881 2.378970 2.720500 2.394019 1.384286 32 H 5.559091 5.491765 6.269575 7.037273 7.090962 33 H 3.050891 3.545380 3.920874 3.902275 3.447853 34 H 3.196836 3.609135 4.993483 5.876980 5.634965 35 H 2.758486 4.040233 4.998662 5.055595 4.099309 36 H 7.297123 8.316450 9.605191 10.031346 9.209582 37 H 8.304880 9.118581 10.487429 11.129270 10.480459 38 H 10.014344 10.597799 11.982033 12.807860 12.338233 39 H 8.132194 8.174843 9.462127 10.593115 10.567437 40 H 5.898499 6.137855 7.480808 8.486314 8.320360 41 H 2.146074 1.081657 2.146044 3.402944 3.867512 42 H 3.908164 3.404858 2.147653 1.083148 2.162195 43 H 3.410100 3.868841 3.377225 2.162127 1.083371 44 H 2.752602 3.992882 4.928725 4.988129 4.059568 45 H 3.461450 4.469212 5.690363 6.122046 5.431456 46 H 3.333460 3.679800 4.771815 5.477007 5.248910 47 H 4.010101 4.743130 5.666374 5.989111 5.424420 48 H 2.668355 3.205305 3.955896 4.270211 3.875012 31 32 33 34 35 31 C 0.000000 32 H 6.399557 0.000000 33 H 2.984953 4.162617 0.000000 34 H 4.434863 5.025297 4.940589 0.000000 35 H 2.823762 7.125294 4.717586 3.490905 0.000000 36 H 7.846228 8.836926 8.537699 5.235974 5.212421 37 H 9.101844 8.416561 9.218496 5.622407 6.806359 38 H 10.991566 9.140156 10.837952 6.999448 8.928390 39 H 9.422746 7.417028 9.464996 4.996107 8.071883 40 H 7.124839 6.527010 7.564718 2.752720 5.623532 41 H 3.367051 5.153413 4.128241 3.169503 4.522780 42 H 3.386748 7.795735 4.664345 6.930365 6.062864 43 H 2.135578 7.883752 3.963405 6.556545 4.571947 44 H 2.822006 5.161075 2.695461 3.633586 2.562143 45 H 4.114209 4.605848 3.796413 2.539856 3.070021 46 H 4.259634 7.389852 6.181776 2.647585 3.061448 47 H 4.431941 8.586400 6.758361 3.889420 2.512162 48 H 3.076406 7.832031 5.641267 3.741939 2.474431 36 37 38 39 40 36 H 0.000000 37 H 2.337088 0.000000 38 H 4.727184 2.457466 0.000000 39 H 6.291803 4.957257 4.303392 0.000000 40 H 4.747417 4.298064 4.956558 2.472072 0.000000 41 H 8.219630 8.790179 10.065224 7.332910 5.455642 42 H 11.095225 12.212323 13.879206 11.571496 9.507681 43 H 9.719557 11.124413 13.086320 11.529283 9.238549 44 H 5.985952 7.000436 8.946187 8.242899 6.076225 45 H 4.836710 5.447613 7.242002 6.599649 4.561848 46 H 5.815285 6.897656 8.473998 6.378853 4.038849 47 H 5.392935 7.007596 8.908344 7.555532 5.157455 48 H 6.714102 8.125366 9.935899 8.083954 5.698614 41 42 43 44 45 41 H 0.000000 42 H 4.287901 0.000000 43 H 4.950476 2.518429 0.000000 44 H 4.475557 5.985135 4.539503 0.000000 45 H 4.538423 7.177246 6.088111 1.771951 0.000000 46 H 3.519560 6.436841 6.083138 4.761966 4.410928 47 H 4.912407 6.908444 6.004543 4.906260 4.852814 48 H 3.563307 5.171443 4.573267 4.423736 4.755727 46 47 48 46 H 0.000000 47 H 1.776043 0.000000 48 H 1.774684 1.771205 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319005 0.0729602 0.0655440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4071981757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.3647441324 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000163 0.000077 -0.000261 Rot= 1.000000 -0.000007 0.000001 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3070 1702. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 2126 326. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728004 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000013116 0.000003365 -0.000014128 2 9 -0.000025920 -0.000015319 0.000014274 3 9 -0.000004463 0.000018774 0.000013506 4 8 -0.000011288 -0.000000020 0.000019095 5 7 0.000046942 0.000028360 -0.000022640 6 7 -0.000075429 0.000011967 -0.000026497 7 7 0.000045537 -0.000001300 0.000052994 8 7 -0.000059799 -0.000005002 0.000012039 9 7 -0.000003834 0.000006894 0.000000673 10 6 0.000073467 0.000014150 -0.000019145 11 6 -0.000083245 -0.000067379 0.000020444 12 6 0.000009849 0.000016083 0.000029394 13 6 -0.000023329 0.000019799 0.000015194 14 6 -0.000033332 -0.000056685 -0.000026434 15 6 -0.000010338 0.000015380 0.000009720 16 6 0.000028910 0.000060455 -0.000030439 17 6 -0.000011103 0.000009565 0.000038370 18 6 -0.000000727 0.000003321 -0.000018411 19 6 -0.000016316 -0.000015856 -0.000012855 20 6 -0.000003855 -0.000007172 0.000053204 21 6 0.000026672 -0.000012363 -0.000010138 22 6 -0.000021899 0.000015271 0.000013018 23 6 0.000025358 0.000012518 0.000024300 24 6 0.000020792 -0.000010472 -0.000012180 25 6 -0.000016506 -0.000009758 -0.000009013 26 6 0.000012428 -0.000039472 0.000011303 27 6 -0.000009161 -0.000010845 -0.000021720 28 6 0.000001281 -0.000013466 0.000016396 29 6 0.000033288 -0.000029197 -0.000016101 30 6 -0.000006061 0.000025669 0.000001499 31 6 0.000021773 0.000014598 0.000032425 32 1 0.000002742 0.000001290 -0.000000566 33 1 -0.000001088 0.000003193 -0.000014157 34 1 0.000014326 0.000009237 -0.000014694 35 1 0.000007275 -0.000002586 -0.000001368 36 1 0.000029599 -0.000007002 -0.000027396 37 1 -0.000006608 -0.000004626 0.000003167 38 1 0.000001750 -0.000002442 -0.000009976 39 1 0.000011122 -0.000014253 -0.000006498 40 1 0.000006086 0.000006770 -0.000002983 41 1 -0.000013878 0.000007734 -0.000007879 42 1 -0.000005811 -0.000001634 -0.000011677 43 1 -0.000008381 0.000012830 0.000003513 44 1 0.000004665 0.000000708 0.000001578 45 1 0.000014987 0.000006410 -0.000018488 46 1 -0.000014009 0.000003916 -0.000014416 47 1 0.000016848 0.000006569 -0.000001952 48 1 -0.000002432 -0.000007976 -0.000014351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083245 RMS 0.000022901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000071593 RMS 0.000014509 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 DE= 7.09D-08 DEPred=-1.16D-07 R=-6.10D-01 Trust test=-6.10D-01 RLast= 6.83D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00002 0.00180 0.00321 0.00434 0.00477 Eigenvalues --- 0.00572 0.00754 0.00814 0.01037 0.01362 Eigenvalues --- 0.01493 0.01525 0.01627 0.01766 0.01808 Eigenvalues --- 0.01868 0.01959 0.02009 0.02044 0.02106 Eigenvalues --- 0.02141 0.02181 0.02210 0.02236 0.02279 Eigenvalues --- 0.02359 0.02410 0.02492 0.02623 0.02751 Eigenvalues --- 0.03061 0.03162 0.03541 0.04054 0.04299 Eigenvalues --- 0.04620 0.04731 0.05048 0.05088 0.05233 Eigenvalues --- 0.05433 0.05602 0.05615 0.06302 0.06700 Eigenvalues --- 0.07022 0.07666 0.07938 0.08493 0.10524 Eigenvalues --- 0.11518 0.12148 0.12717 0.13260 0.13872 Eigenvalues --- 0.14200 0.14608 0.14684 0.14833 0.15130 Eigenvalues --- 0.15637 0.15766 0.15925 0.15964 0.16034 Eigenvalues --- 0.16509 0.17459 0.17684 0.18727 0.19056 Eigenvalues --- 0.19590 0.20177 0.20497 0.21155 0.21620 Eigenvalues --- 0.22116 0.22364 0.22716 0.22942 0.23393 Eigenvalues --- 0.23681 0.24158 0.24614 0.26030 0.26394 Eigenvalues --- 0.26982 0.27293 0.28100 0.28726 0.30678 Eigenvalues --- 0.31180 0.31348 0.31918 0.32586 0.33177 Eigenvalues --- 0.33756 0.34170 0.34442 0.34628 0.34731 Eigenvalues --- 0.35200 0.35273 0.35390 0.35498 0.35545 Eigenvalues --- 0.35691 0.35730 0.35943 0.36287 0.36324 Eigenvalues --- 0.36605 0.37014 0.37537 0.39126 0.39277 Eigenvalues --- 0.39912 0.40895 0.41670 0.42211 0.43051 Eigenvalues --- 0.43253 0.44399 0.44723 0.45539 0.46088 Eigenvalues --- 0.47450 0.47919 0.48612 0.48739 0.49298 Eigenvalues --- 0.50337 0.50929 0.52284 0.52643 0.58175 Eigenvalues --- 0.59306 0.64665 1.25140 Eigenvalue 1 is 1.83D-05 Eigenvector: D61 D62 D60 D58 D59 1 0.31428 0.31406 0.31215 0.30764 0.30743 D55 D56 D57 D54 D74 1 0.30644 0.30622 0.30551 0.30431 -0.11400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 219 218 217 216 215 RFO step: Lambda=-1.20583237D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.00485 0.00530 0.23244 0.72576 0.03165 Iteration 1 RMS(Cart)= 0.00128140 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 -0.00001 0.00000 0.00001 0.00000 3.27542 R2 3.24656 0.00002 0.00002 0.00000 0.00002 3.24658 R3 2.55983 0.00002 0.00005 -0.00001 0.00004 2.55987 R4 2.54146 -0.00001 -0.00003 0.00001 -0.00002 2.54143 R5 2.65403 0.00000 0.00002 -0.00001 0.00000 2.65403 R6 1.84112 -0.00002 -0.00005 -0.00001 -0.00006 1.84106 R7 2.55571 -0.00003 -0.00013 -0.00001 -0.00014 2.55557 R8 2.54029 -0.00006 -0.00015 0.00000 -0.00015 2.54014 R9 2.73563 0.00000 0.00003 0.00000 0.00002 2.73565 R10 2.49445 0.00003 0.00010 0.00000 0.00009 2.49454 R11 2.56906 -0.00003 -0.00009 -0.00002 -0.00011 2.56895 R12 2.49711 0.00007 0.00016 0.00002 0.00018 2.49729 R13 2.46221 0.00000 -0.00001 0.00000 -0.00001 2.46220 R14 2.60719 0.00000 -0.00003 0.00000 -0.00003 2.60716 R15 2.19181 0.00000 -0.00001 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04178 0.00001 0.00002 0.00000 0.00002 2.04180 R18 2.93572 0.00002 0.00007 0.00000 0.00007 2.93579 R19 2.06052 0.00000 -0.00002 -0.00001 -0.00002 2.06050 R20 2.06047 -0.00002 -0.00007 0.00000 -0.00006 2.06040 R21 2.95519 0.00000 0.00002 0.00004 0.00006 2.95525 R22 2.88425 -0.00004 -0.00012 0.00001 -0.00011 2.88414 R23 2.90177 0.00000 -0.00006 -0.00001 -0.00008 2.90170 R24 2.84689 -0.00002 -0.00006 0.00000 -0.00006 2.84683 R25 2.06382 -0.00001 -0.00003 0.00001 -0.00002 2.06380 R26 2.06367 -0.00001 -0.00003 -0.00001 -0.00004 2.06363 R27 2.06429 -0.00002 -0.00005 0.00000 -0.00005 2.06424 R28 2.06407 0.00001 0.00003 0.00000 0.00004 2.06411 R29 2.58136 -0.00001 0.00000 0.00001 0.00000 2.58136 R30 2.04058 -0.00004 -0.00010 0.00000 -0.00010 2.04048 R31 2.78661 0.00005 0.00014 0.00001 0.00014 2.78675 R32 2.71264 -0.00002 -0.00004 -0.00001 -0.00005 2.71259 R33 2.64612 -0.00001 -0.00003 -0.00002 -0.00005 2.64607 R34 2.64531 0.00002 0.00004 0.00000 0.00004 2.64535 R35 2.61845 -0.00002 -0.00005 0.00000 -0.00004 2.61841 R36 2.04920 0.00001 0.00002 -0.00001 0.00001 2.04921 R37 2.64499 0.00001 0.00004 0.00000 0.00004 2.64503 R38 2.04823 -0.00001 -0.00003 0.00000 -0.00003 2.04820 R39 2.64394 0.00002 0.00005 0.00001 0.00006 2.64400 R40 2.61933 0.00003 0.00007 -0.00001 0.00005 2.61938 R41 2.04839 0.00002 0.00005 0.00000 0.00004 2.04843 R42 2.04764 0.00000 0.00001 0.00000 0.00001 2.04765 R43 2.63384 -0.00001 -0.00004 0.00001 -0.00004 2.63380 R44 2.63594 -0.00001 -0.00001 0.00000 -0.00001 2.63594 R45 2.61790 -0.00002 -0.00005 -0.00001 -0.00006 2.61785 R46 2.04404 -0.00002 -0.00004 0.00000 -0.00005 2.04399 R47 2.61719 0.00000 -0.00002 0.00001 -0.00001 2.61718 R48 2.62737 0.00004 0.00010 -0.00001 0.00009 2.62746 R49 2.04685 0.00001 0.00003 0.00000 0.00003 2.04688 R50 2.61592 0.00002 0.00004 0.00000 0.00004 2.61596 R51 2.04727 0.00001 0.00003 0.00000 0.00003 2.04731 A1 1.56329 0.00001 0.00004 0.00000 0.00004 1.56332 A2 1.86060 0.00002 0.00007 -0.00002 0.00006 1.86066 A3 1.91274 0.00001 0.00006 0.00000 0.00006 1.91279 A4 2.11313 -0.00002 -0.00018 -0.00002 -0.00021 2.11292 A5 2.25543 0.00001 0.00014 0.00003 0.00017 2.25559 A6 1.78830 0.00003 0.00006 0.00002 0.00008 1.78838 A7 1.78565 0.00001 0.00006 0.00001 0.00007 1.78572 A8 1.95756 0.00004 0.00011 0.00001 0.00012 1.95768 A9 2.00906 -0.00004 -0.00011 -0.00001 -0.00012 2.00894 A10 2.12271 0.00002 0.00006 0.00001 0.00006 2.12277 A11 2.15140 0.00002 0.00006 0.00001 0.00006 2.15146 A12 1.92901 -0.00001 -0.00007 -0.00001 -0.00008 1.92893 A13 2.14424 0.00001 0.00013 0.00000 0.00013 2.14437 A14 2.20991 0.00000 -0.00006 0.00001 -0.00005 2.20985 A15 1.95459 0.00000 -0.00010 -0.00002 -0.00013 1.95447 A16 1.90056 0.00000 0.00012 0.00001 0.00013 1.90069 A17 1.86044 -0.00001 -0.00018 -0.00001 -0.00018 1.86025 A18 1.93122 0.00000 0.00011 -0.00001 0.00010 1.93132 A19 1.91789 0.00001 -0.00003 0.00005 0.00001 1.91791 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-0.00008 2.36978 D64 -0.78731 -0.00001 -0.00024 0.00016 -0.00007 -0.78738 D65 -1.76448 0.00000 -0.00020 0.00021 0.00001 -1.76447 D66 1.36153 0.00000 -0.00015 0.00017 0.00002 1.36155 D67 0.30961 0.00001 -0.00006 0.00020 0.00013 0.30975 D68 -2.84756 0.00000 -0.00002 0.00016 0.00014 -2.84742 D69 -0.01464 0.00000 -0.00001 -0.00001 -0.00002 -0.01466 D70 3.13796 -0.00001 -0.00029 -0.00003 -0.00032 3.13764 D71 3.10473 -0.00001 -0.00028 -0.00002 -0.00030 3.10443 D72 -0.02586 -0.00001 -0.00057 -0.00004 -0.00061 -0.02647 D73 2.83181 0.00000 0.00020 -0.00020 0.00001 2.83182 D74 -0.30774 0.00000 0.00036 -0.00021 0.00016 -0.30758 D75 -0.32129 0.00000 0.00050 -0.00018 0.00032 -0.32097 D76 2.82235 0.00000 0.00066 -0.00019 0.00047 2.82282 D77 3.13221 0.00001 0.00036 0.00000 0.00036 3.13257 D78 -0.02797 0.00001 0.00039 -0.00003 0.00036 -0.02761 D79 -0.01142 0.00000 0.00021 0.00001 0.00022 -0.01120 D80 3.11159 0.00000 0.00023 -0.00002 0.00022 3.11181 D81 -3.13596 0.00000 -0.00026 0.00002 -0.00024 -3.13620 D82 -0.00108 0.00000 -0.00002 -0.00001 -0.00003 -0.00111 D83 0.00764 0.00000 -0.00010 0.00001 -0.00010 0.00755 D84 -3.14066 0.00000 0.00013 -0.00002 0.00011 -3.14055 D85 0.00739 0.00000 -0.00012 -0.00001 -0.00012 0.00727 D86 3.13923 0.00000 -0.00002 0.00002 -0.00001 3.13922 D87 -3.11586 0.00000 -0.00014 0.00002 -0.00012 -3.11599 D88 0.01597 0.00000 -0.00005 0.00004 -0.00001 0.01596 D89 3.13781 0.00001 0.00020 -0.00002 0.00018 3.13799 D90 0.00049 0.00000 -0.00008 -0.00001 -0.00009 0.00040 D91 0.00595 0.00000 0.00011 -0.00005 0.00006 0.00602 D92 -3.13136 0.00000 -0.00017 -0.00004 -0.00021 -3.13157 D93 -3.14152 0.00000 -0.00010 0.00004 -0.00006 -3.14158 D94 0.00321 0.00000 -0.00009 0.00003 -0.00007 0.00315 D95 -0.00421 0.00000 0.00019 0.00003 0.00021 -0.00399 D96 3.14052 0.00000 0.00019 0.00001 0.00021 3.14073 D97 0.00008 0.00000 -0.00009 -0.00002 -0.00012 -0.00004 D98 -3.13477 -0.00001 -0.00033 0.00001 -0.00032 -3.13510 D99 3.13853 0.00000 -0.00010 -0.00001 -0.00011 3.13842 D100 0.00367 -0.00001 -0.00034 0.00002 -0.00032 0.00335 D101 -3.11025 0.00001 0.00061 0.00001 0.00062 -3.10962 D102 0.02687 0.00000 0.00031 -0.00002 0.00029 0.02717 D103 0.00160 0.00000 0.00016 0.00000 0.00016 0.00176 D104 3.13872 0.00000 -0.00013 -0.00004 -0.00017 3.13854 D105 -0.02130 -0.00002 -0.00085 -0.00003 -0.00089 -0.02219 D106 3.10928 -0.00001 -0.00058 -0.00001 -0.00059 3.10869 D107 -3.13239 -0.00001 -0.00040 -0.00002 -0.00042 -3.13281 D108 -0.00181 0.00000 -0.00013 0.00001 -0.00012 -0.00193 D109 3.13961 -0.00001 -0.00045 -0.00003 -0.00048 3.13912 D110 -0.00021 -0.00001 -0.00023 0.00000 -0.00024 -0.00045 D111 0.00252 -0.00001 -0.00016 0.00001 -0.00015 0.00237 D112 -3.13730 0.00000 0.00006 0.00003 0.00010 -3.13720 D113 -3.14087 0.00001 0.00047 0.00003 0.00050 -3.14037 D114 0.00022 0.00001 0.00042 0.00001 0.00043 0.00065 D115 -0.00106 0.00001 0.00025 0.00000 0.00025 -0.00081 D116 3.14004 0.00000 0.00020 -0.00002 0.00018 3.14021 D117 0.00087 -0.00001 -0.00020 0.00000 -0.00020 0.00067 D118 3.14126 0.00000 -0.00012 -0.00001 -0.00013 3.14114 D119 -3.14022 0.00000 -0.00015 0.00003 -0.00013 -3.14034 D120 0.00017 0.00000 -0.00007 0.00002 -0.00005 0.00012 D121 3.13134 0.00001 0.00042 0.00002 0.00044 3.13178 D122 0.00057 0.00000 0.00015 -0.00001 0.00015 0.00072 D123 -0.00907 0.00001 0.00034 0.00002 0.00036 -0.00871 D124 -3.13984 0.00000 0.00007 0.00000 0.00007 -3.13977 Item Value Threshold Converged? Maximum Force 0.000072 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.006062 0.000006 NO RMS Displacement 0.001281 0.000004 NO Predicted change in Energy=-1.870173D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993000 7.927348 6.677029 2 9 0 -2.007199 10.812320 2.835748 3 9 0 2.411840 9.469909 -0.000262 4 8 0 1.072942 8.393364 4.470951 5 7 0 1.117342 11.169376 5.084568 6 7 0 2.151621 10.906091 5.915104 7 7 0 2.700128 12.550203 4.462764 8 7 0 -0.511398 7.358164 6.486146 9 7 0 3.789902 4.282526 11.978823 10 6 0 3.071604 11.758690 5.503707 11 6 0 1.464527 12.144877 4.227428 12 6 0 -0.104901 10.396002 5.145276 13 6 0 -0.064545 9.168945 4.193313 14 6 0 -1.365246 8.319318 4.372032 15 6 0 -1.373768 7.104134 3.433390 16 6 0 -1.499413 7.859152 5.800219 17 6 0 -2.209336 7.235448 8.040381 18 6 0 -0.890971 7.007054 7.765240 19 6 0 2.997977 4.744710 11.268539 20 6 0 0.109704 6.429078 8.681367 21 6 0 -0.108334 6.398715 10.064193 22 6 0 0.832927 5.843998 10.916370 23 6 0 2.017612 5.316514 10.389667 24 6 0 2.251323 5.349098 9.010566 25 6 0 1.300613 5.902661 8.167336 26 6 0 0.062321 9.652435 2.751268 27 6 0 1.187835 9.325620 1.996983 28 6 0 1.313067 9.799982 0.701466 29 6 0 0.352696 10.600597 0.105814 30 6 0 -0.775828 10.932804 0.846940 31 6 0 -0.899441 10.457833 2.141325 32 1 0 4.042591 11.815859 5.975000 33 1 0 0.795315 12.524316 3.468738 34 1 0 0.904862 7.946649 5.320278 35 1 0 -2.219874 8.956887 4.135734 36 1 0 -2.757839 7.021750 8.945584 37 1 0 -1.011488 6.825905 10.485785 38 1 0 0.658378 5.825949 11.985933 39 1 0 3.170044 4.940578 8.605495 40 1 0 1.475392 5.924226 7.098173 41 1 0 1.961194 8.705623 2.429936 42 1 0 0.485176 10.954245 -0.909382 43 1 0 -1.559188 11.556107 0.432731 44 1 0 -0.946138 11.045129 4.900616 45 1 0 -0.210428 10.061270 6.177562 46 1 0 -0.494803 6.482014 3.614807 47 1 0 -2.270574 6.502979 3.599460 48 1 0 -1.364583 7.426555 2.389821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904111 0.000000 3 F 8.728001 5.419680 0.000000 4 O 4.649283 4.244115 4.789921 0.000000 5 N 5.471890 3.866192 5.515380 2.843368 0.000000 6 N 5.993376 5.175618 6.092774 3.092398 1.352348 7 N 7.660643 5.275069 5.430463 4.463979 2.190556 8 N 2.553185 5.243474 7.421474 2.764559 4.375221 9 N 9.348878 12.642802 13.126557 8.980479 10.104556 10 C 7.268788 5.814453 5.997290 4.048043 2.083773 11 C 6.607393 3.970563 5.091780 3.779748 1.344184 12 C 4.096538 3.020924 5.802431 2.419212 1.447644 13 C 4.035623 2.884020 4.879460 1.404452 2.488558 14 C 2.848901 2.997888 5.891281 2.441317 3.846268 15 C 3.717632 3.809075 5.631846 2.953818 5.045614 16 C 1.733277 4.215108 7.178998 2.944375 4.279853 17 C 1.718018 6.318471 9.539394 4.985474 5.939647 18 C 2.539620 6.326603 8.790747 4.078131 5.342682 19 C 8.191639 11.531680 12.233436 7.951455 9.113431 20 C 3.986095 7.606928 9.482467 4.744876 6.035125 21 C 4.704348 8.679632 10.820202 6.054617 7.004153 22 C 6.078658 9.901869 11.610903 6.935438 7.902560 23 C 6.760648 10.171759 11.196282 6.737255 7.950507 24 C 6.292511 9.279558 9.909686 5.591444 7.111611 25 C 4.975489 7.966945 8.981634 4.463037 6.105353 26 C 5.265217 2.373897 3.622772 2.358797 2.976318 27 C 6.429414 3.622436 2.346912 2.646284 3.596886 28 C 7.599758 4.074820 1.344869 4.030540 4.596209 29 C 7.843519 3.614757 2.351549 4.944193 5.069140 30 C 6.923767 2.342253 3.608191 4.795849 4.647317 31 C 5.599906 1.354626 4.065338 3.685036 3.638185 32 H 8.069256 6.889264 6.623186 4.774353 3.125363 33 H 6.765838 3.344502 4.896582 4.259844 2.133182 34 H 4.127284 4.781743 5.735805 0.974249 3.238314 35 H 2.848833 2.275484 6.230766 3.357465 4.114901 36 H 2.453925 7.229244 10.618249 6.048020 6.864930 37 H 4.432402 8.683664 11.343153 6.555914 7.250573 38 H 6.777381 10.756165 12.649978 7.952260 8.740234 39 H 7.114976 9.724771 9.754423 5.780486 7.443684 40 H 4.914915 7.361398 7.989780 3.627796 5.629778 41 H 6.571724 4.511209 2.587098 2.247719 3.718768 42 H 8.877693 4.500897 2.596495 5.987618 6.031033 43 H 7.363081 2.555078 4.506526 5.765265 5.380796 44 H 4.131082 2.333181 6.146214 3.360529 2.075386 45 H 3.542004 3.867840 6.737322 2.709514 2.045851 46 H 4.207990 4.652507 5.517682 2.616116 5.170162 47 H 3.467298 4.384409 6.609514 3.938547 5.954728 48 H 4.613317 3.474941 4.914180 3.347739 5.237397 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 4.472756 6.431582 0.000000 9 N 9.128213 11.226453 7.624319 0.000000 10 C 1.320054 1.359430 5.759142 9.916457 0.000000 11 C 2.203394 1.321507 5.649665 11.283088 2.088235 12 C 2.438180 3.602027 3.345389 9.962000 3.474993 13 C 3.300551 4.375949 2.955620 9.967348 4.273096 14 C 4.630423 5.868209 2.474339 10.036659 5.726744 15 C 5.748231 6.878657 3.182379 10.375423 6.761098 16 C 4.756793 6.436683 1.302943 8.885059 6.015688 17 C 6.083450 8.071481 2.305146 7.760279 7.401538 18 C 5.280422 7.384365 1.379650 6.862064 6.587456 19 C 8.205985 10.360165 6.482063 1.159855 9.079352 20 C 5.644934 7.872426 2.463324 5.387463 6.875692 21 C 6.529837 8.780904 3.726315 4.831181 7.722653 22 C 7.237154 9.492558 4.871016 3.508661 8.324192 23 C 7.161217 9.376580 5.079537 2.595296 8.153842 24 C 6.361760 8.528766 4.247549 3.509324 7.352129 25 C 5.552574 7.737720 2.868497 4.832063 6.672661 26 C 3.993330 4.276015 4.420650 11.308340 4.589990 27 C 4.333411 4.331864 5.187568 11.482190 4.665354 28 C 5.395246 4.861586 6.538630 12.796712 5.476359 29 C 6.089114 5.319250 7.208929 13.881670 6.153932 30 C 5.852945 5.269956 6.681963 13.747397 6.096745 31 C 4.873534 4.766969 5.351262 12.526003 5.363491 32 H 2.099293 2.151355 6.393054 9.636434 1.080834 33 H 3.231552 2.148737 6.123836 12.219501 3.147820 34 H 3.265964 5.015079 1.926488 8.129298 4.388630 35 H 5.106420 6.101254 3.316510 10.930741 6.141758 36 H 6.955192 8.969329 3.347910 7.718601 8.262416 37 H 6.895238 9.100575 4.065772 5.634828 8.113268 38 H 8.055592 10.294775 5.827839 3.491225 9.112646 39 H 6.622894 8.676948 4.887676 3.492364 7.491156 40 H 5.164873 7.235256 2.525488 5.645608 6.255492 41 H 4.126102 4.411259 4.937834 10.681256 4.472392 42 H 7.025168 6.026032 8.283646 14.884183 6.961642 43 H 6.651996 5.947367 7.440728 14.657081 6.870231 44 H 3.262612 3.968907 4.036907 10.874921 4.124941 45 H 2.522277 4.196028 2.737260 9.113241 3.755935 46 H 5.645120 6.910103 3.002083 9.651592 6.643079 47 H 6.656231 7.875411 3.486975 10.577027 7.732239 48 H 6.074413 6.860812 4.184792 11.331487 6.938547 11 12 13 14 15 11 C 0.000000 12 C 2.522720 0.000000 13 C 3.345953 1.553555 0.000000 14 C 4.760612 2.549311 1.563850 0.000000 15 C 5.839136 3.921348 2.560272 1.535512 0.000000 16 C 5.442982 2.968032 2.521219 1.506476 2.487513 17 C 7.220691 4.774869 4.810247 3.917148 4.683993 18 C 6.667962 4.355121 4.256221 3.668901 4.359752 19 C 10.329143 8.891529 8.888854 8.909396 9.277317 20 C 7.371804 5.318503 5.261166 4.931415 5.495239 21 C 8.340270 6.338300 6.491789 6.137527 6.787230 22 C 9.210969 7.409844 7.553822 7.333999 7.902686 23 C 9.214425 7.603281 7.587582 7.528113 7.942722 24 C 8.347459 6.779638 6.569658 6.589217 6.879414 25 C 7.383428 5.594500 5.322136 5.229854 5.568313 26 C 3.218306 2.512395 1.526221 2.538114 3.003578 27 C 3.605503 3.567721 2.533153 3.629286 3.682401 28 C 4.237202 4.702481 3.806445 4.778994 4.685093 29 C 4.539677 5.064329 4.351018 5.133826 5.126274 30 C 4.232731 4.383377 3.849069 4.427640 4.658967 31 C 3.575792 3.107868 2.562994 3.125104 3.625151 32 H 3.131881 4.461629 5.200878 6.636264 7.615582 33 H 1.080476 2.854976 3.538768 4.813103 5.838197 34 H 4.374090 2.655104 1.924528 2.488261 3.076091 35 H 4.873039 2.750152 2.166501 1.092117 2.154501 36 H 8.144679 5.732886 5.869272 4.953824 5.683900 37 H 8.578412 6.487567 6.780984 6.303444 7.067174 38 H 10.038582 8.262115 8.510180 8.263378 8.883094 39 H 8.601057 7.242929 6.914405 7.064485 7.216500 40 H 6.851116 5.129124 4.619288 4.608420 4.789628 41 H 3.912304 3.807782 2.725396 3.871198 3.833232 42 H 5.363166 6.108905 5.433874 6.185485 6.094152 43 H 4.887661 5.066447 4.698348 5.102206 5.372002 44 H 2.733850 1.090369 2.190332 2.808041 4.226945 45 H 3.309066 1.090318 2.180544 2.761872 4.198630 46 H 6.023479 4.220623 2.781975 2.169504 1.092028 47 H 6.795318 4.715433 3.510925 2.171538 1.092349 48 H 5.800279 4.242281 2.824642 2.173980 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431322 0.000000 18 C 2.226563 1.365998 0.000000 19 C 7.734907 6.613689 5.702212 0.000000 20 C 3.596580 2.537527 1.474685 4.227608 0.000000 21 C 4.716933 3.034822 2.503554 3.719590 1.400239 22 C 5.972911 4.411668 3.775467 2.453547 2.420870 23 C 6.316447 5.202743 4.266778 1.435441 2.792167 24 C 5.538477 4.939337 3.764793 2.453817 2.421004 25 C 4.155870 3.756618 2.486847 3.720128 1.399860 26 C 3.866649 6.243154 5.748628 10.259032 6.749693 27 C 4.882256 7.241012 6.555148 10.498719 7.364327 28 C 6.137927 8.534860 7.909181 11.834599 8.745851 29 C 6.585747 8.991417 8.551436 12.880037 9.539430 30 C 5.874171 8.214072 7.955353 12.694245 9.079976 31 C 4.527760 6.848245 6.598210 11.451449 7.747348 32 H 6.811746 8.020758 7.118259 8.894601 7.197877 33 H 5.697835 7.609203 7.193307 11.234361 8.049440 34 H 2.453270 4.195592 3.175798 7.072153 3.772561 35 H 2.120046 4.267286 4.329104 9.790062 5.699081 36 H 3.489728 1.079775 2.208760 6.611387 2.940046 37 H 4.822884 2.753646 2.729232 4.584745 2.161127 38 H 6.859521 5.077188 4.648628 2.675342 3.403669 39 H 6.179925 5.875671 4.633379 2.675776 3.403979 40 H 3.778636 4.022969 2.686479 4.593634 2.150926 41 H 4.904194 7.143657 6.283745 9.740876 6.905872 42 H 7.650943 10.059230 9.629287 13.898714 10.611342 43 H 6.517743 8.773091 8.654830 13.585935 9.854524 44 H 3.356463 5.095828 4.951279 9.787838 6.059440 45 H 2.579378 3.930776 3.508860 8.029802 4.423160 46 H 2.771602 4.805517 4.202227 8.590539 5.102770 47 H 2.697635 4.501337 4.417138 9.469103 5.612215 48 H 3.440368 5.716552 5.412524 10.249676 6.538504 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407642 1.399690 0.000000 24 C 2.789231 2.426698 1.399143 0.000000 25 C 2.414387 2.789150 2.407573 1.386116 0.000000 26 C 8.005916 9.042506 8.998250 7.905014 6.702833 27 C 8.679096 9.581394 9.338019 8.132286 7.057098 28 C 10.062289 10.964699 10.698557 9.472690 8.421906 29 C 10.818394 11.820489 11.681228 10.510834 9.378555 30 C 10.293749 11.396380 11.419705 10.343414 9.121522 31 C 8.937233 10.064293 10.147783 9.122114 7.867824 32 H 7.955949 8.389410 8.113649 7.364937 6.876823 33 H 9.046523 10.004763 10.067058 9.182351 8.135014 34 H 5.091895 5.978508 5.818464 4.709401 3.527074 35 H 6.793340 8.061433 8.385718 7.534702 6.162462 36 H 2.942675 4.262007 5.272394 5.281448 4.281245 37 H 1.084398 2.133404 3.385697 3.873392 3.401970 38 H 2.146856 1.083862 2.157569 3.408470 3.872987 39 H 3.873207 3.408582 2.157012 1.083983 2.147640 40 H 3.395674 3.872703 3.390759 2.142449 1.083570 41 H 8.239336 9.026708 8.651391 7.392911 6.419559 42 H 11.896405 12.887357 12.720097 11.530062 10.419705 43 H 11.021285 12.176087 12.282776 11.252832 9.998202 44 H 6.996685 8.148996 8.469387 7.717527 6.493407 45 H 5.341407 6.428863 6.724485 6.024176 4.851441 46 H 6.461492 7.448675 7.319109 6.159458 4.927950 47 H 6.817545 7.975158 8.118075 7.145562 5.829173 48 H 7.844144 8.946261 8.938068 7.824632 6.542569 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405790 1.385304 0.000000 29 C 2.825200 2.428897 1.384954 0.000000 30 C 2.443012 2.785967 2.380742 1.390394 0.000000 31 C 1.394878 2.378963 2.720507 2.394062 1.384309 32 H 5.560162 5.493227 6.270903 7.038433 7.091823 33 H 3.049547 3.542850 3.917634 3.899470 3.446045 34 H 3.196778 3.609145 4.993486 5.876985 5.634944 35 H 2.758433 4.040137 4.998669 5.055705 4.099474 36 H 7.296804 8.316201 9.605016 10.031206 9.209383 37 H 8.304523 9.118408 10.487212 11.128930 10.479957 38 H 10.013806 10.597506 11.981684 12.807338 12.337507 39 H 8.132128 8.174972 9.462338 10.593291 10.567490 40 H 5.898465 6.137940 7.481023 8.486576 8.320563 41 H 2.146026 1.081633 2.145996 3.402901 3.867493 42 H 3.908180 3.404865 2.147686 1.083163 2.162234 43 H 3.410114 3.868862 3.377284 2.162215 1.083388 44 H 2.752505 3.992698 4.928211 4.987454 4.058806 45 H 3.461362 4.469178 5.690073 6.121609 5.430909 46 H 3.332815 3.678956 4.771254 5.476678 5.248771 47 H 4.010100 4.742977 5.666665 5.989789 5.425310 48 H 2.668566 3.205559 3.956452 4.270863 3.875681 31 32 33 34 35 31 C 0.000000 32 H 6.400389 0.000000 33 H 2.984053 4.162699 0.000000 34 H 4.434783 5.024419 4.939153 0.000000 35 H 2.823837 7.125665 4.718347 3.491089 0.000000 36 H 7.845906 8.834800 8.538089 5.235805 5.212371 37 H 9.101290 8.413711 9.218208 5.622360 6.806205 38 H 10.990789 9.135821 10.836487 6.999219 8.928198 39 H 9.422648 7.412848 9.462488 4.996014 8.072219 40 H 7.124870 6.524060 7.562835 2.752564 5.623884 41 H 3.367012 5.154926 4.125627 3.169536 4.522634 42 H 3.386798 7.796942 4.661464 6.930399 6.062997 43 H 2.135595 7.884425 3.962127 6.556512 4.572165 44 H 2.821486 5.160983 2.696465 3.633579 2.562851 45 H 4.113783 4.605191 3.796819 2.539769 3.070276 46 H 4.259345 7.389746 6.180222 2.648178 3.061410 47 H 4.432498 8.586381 6.758199 3.889575 2.512334 48 H 3.076810 7.833073 5.640602 3.742788 2.474198 36 37 38 39 40 36 H 0.000000 37 H 2.336732 0.000000 38 H 4.726965 2.457398 0.000000 39 H 6.291799 4.957334 4.303454 0.000000 40 H 4.747392 4.298083 4.956548 2.472130 0.000000 41 H 8.219390 8.790159 10.065134 7.333104 5.455695 42 H 11.095134 12.212004 13.878709 11.571758 9.508026 43 H 9.719353 11.123790 13.085442 11.529308 9.238771 44 H 5.985950 7.000017 8.945168 8.242246 6.075913 45 H 4.836313 5.447024 7.240852 6.598783 4.561211 46 H 5.816342 6.898954 8.475612 6.380760 4.040623 47 H 5.393291 7.007928 8.908987 7.556574 5.158314 48 H 6.714392 8.125891 9.936784 8.085637 5.700090 41 42 43 44 45 41 H 0.000000 42 H 4.287887 0.000000 43 H 4.950473 2.518517 0.000000 44 H 4.475503 5.984396 4.538604 0.000000 45 H 4.538548 7.176771 6.087428 1.771959 0.000000 46 H 3.518562 6.436574 6.083169 4.762250 4.411310 47 H 4.911954 6.909239 6.005693 4.906961 4.853065 48 H 3.563484 5.172131 4.573978 4.424169 4.756131 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774617 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319170 0.0729763 0.0655468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4869603750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4445041726 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.001024 -0.000263 0.000435 Rot= 1.000000 0.000011 0.000007 -0.000028 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3052 2950. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2928 901. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000845 0.000003392 0.000001881 2 9 -0.000001886 0.000003075 0.000003519 3 9 -0.000004765 -0.000002014 0.000000136 4 8 -0.000002372 -0.000000523 -0.000006727 5 7 0.000001863 -0.000001182 0.000004524 6 7 0.000004242 -0.000001992 0.000009307 7 7 -0.000006047 0.000006103 -0.000006868 8 7 0.000001118 -0.000000934 0.000003799 9 7 -0.000000066 -0.000005636 -0.000004875 10 6 -0.000000799 -0.000010367 -0.000002379 11 6 0.000010513 0.000002304 -0.000002260 12 6 -0.000000262 0.000001382 -0.000001284 13 6 -0.000001566 -0.000000653 0.000000270 14 6 0.000003621 0.000004697 -0.000000200 15 6 -0.000001075 0.000000364 -0.000002961 16 6 -0.000003027 -0.000000060 0.000002414 17 6 0.000009705 -0.000001114 -0.000000882 18 6 -0.000003321 0.000002676 0.000000252 19 6 0.000000344 0.000001828 0.000003796 20 6 -0.000002003 -0.000000542 -0.000008479 21 6 0.000002320 0.000001534 0.000001917 22 6 0.000003837 -0.000005073 -0.000001612 23 6 -0.000004384 -0.000003569 -0.000004676 24 6 0.000003102 -0.000000684 0.000004624 25 6 -0.000004548 0.000000136 -0.000003538 26 6 -0.000000729 -0.000001656 0.000002323 27 6 -0.000001535 0.000000514 0.000004400 28 6 0.000001355 0.000003734 -0.000006014 29 6 0.000000472 0.000001185 0.000001414 30 6 -0.000000673 0.000001786 -0.000000950 31 6 0.000000240 -0.000000091 -0.000001978 32 1 0.000002148 -0.000001901 -0.000000244 33 1 0.000001384 0.000001159 0.000000180 34 1 -0.000000434 -0.000003625 0.000004975 35 1 0.000002100 0.000002615 0.000000272 36 1 -0.000001948 0.000001587 0.000002337 37 1 -0.000001383 -0.000000264 -0.000000052 38 1 0.000002047 -0.000000129 -0.000000191 39 1 -0.000002308 -0.000002069 -0.000000990 40 1 -0.000000909 -0.000000937 -0.000000166 41 1 -0.000000257 -0.000001715 -0.000000243 42 1 -0.000000924 0.000000501 0.000001604 43 1 0.000000260 0.000001134 0.000000708 44 1 0.000000929 0.000002295 0.000000709 45 1 0.000002539 -0.000001008 -0.000002115 46 1 0.000000137 0.000001072 -0.000000151 47 1 -0.000002166 0.000001051 0.000002306 48 1 -0.000004039 0.000001610 0.000002168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010513 RMS 0.000003094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008439 RMS 0.000001822 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 DE= -1.79D-07 DEPred=-1.87D-07 R= 9.59D-01 Trust test= 9.59D-01 RLast= 4.54D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00070 0.00184 0.00283 0.00345 0.00440 Eigenvalues --- 0.00528 0.00610 0.00756 0.00889 0.01259 Eigenvalues --- 0.01418 0.01547 0.01637 0.01657 0.01815 Eigenvalues --- 0.01824 0.01939 0.02005 0.02020 0.02076 Eigenvalues --- 0.02127 0.02185 0.02212 0.02214 0.02241 Eigenvalues --- 0.02324 0.02415 0.02490 0.02632 0.02760 Eigenvalues --- 0.02994 0.03121 0.03551 0.03961 0.04122 Eigenvalues --- 0.04550 0.04697 0.05110 0.05206 0.05286 Eigenvalues --- 0.05439 0.05547 0.06008 0.06261 0.06979 Eigenvalues --- 0.07212 0.07651 0.07908 0.08505 0.10300 Eigenvalues --- 0.11287 0.11873 0.12509 0.13394 0.13594 Eigenvalues --- 0.14075 0.14611 0.14693 0.14774 0.14908 Eigenvalues --- 0.15272 0.15765 0.15829 0.15962 0.15988 Eigenvalues --- 0.16063 0.17289 0.17736 0.18206 0.18837 Eigenvalues --- 0.19749 0.20018 0.20434 0.20851 0.21547 Eigenvalues --- 0.21908 0.22296 0.22479 0.22883 0.23379 Eigenvalues --- 0.23773 0.24152 0.24820 0.25836 0.26244 Eigenvalues --- 0.26572 0.27236 0.28023 0.28994 0.30657 Eigenvalues --- 0.31236 0.31431 0.32102 0.32657 0.33141 Eigenvalues --- 0.33774 0.34206 0.34340 0.34568 0.34699 Eigenvalues --- 0.35118 0.35253 0.35431 0.35500 0.35540 Eigenvalues --- 0.35664 0.35724 0.35875 0.36212 0.36528 Eigenvalues --- 0.36703 0.36987 0.37593 0.37792 0.39470 Eigenvalues --- 0.39636 0.40700 0.41897 0.42212 0.43099 Eigenvalues --- 0.43865 0.44448 0.44827 0.45558 0.46124 Eigenvalues --- 0.46516 0.48060 0.48688 0.48986 0.49045 Eigenvalues --- 0.50275 0.50979 0.51792 0.52669 0.58061 Eigenvalues --- 0.59246 0.64649 1.25069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 220 219 218 217 216 RFO step: Lambda=-1.88090279D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.16560 0.01142 0.01321 0.26828 0.54149 Iteration 1 RMS(Cart)= 0.00015397 RMS(Int)= 0.00000003 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 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24658 0.00000 0.00000 0.00000 0.00000 3.24658 R3 2.55987 0.00000 0.00001 -0.00001 0.00000 2.55987 R4 2.54143 0.00000 -0.00001 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00001 0.00000 0.00000 2.65403 R6 1.84106 0.00001 0.00001 -0.00001 0.00000 1.84106 R7 2.55557 0.00000 0.00001 0.00004 0.00004 2.55561 R8 2.54014 0.00001 0.00000 0.00001 0.00001 2.54015 R9 2.73565 0.00000 0.00000 0.00001 0.00001 2.73566 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56895 0.00001 0.00001 0.00000 0.00002 2.56896 R12 2.49729 -0.00001 -0.00002 0.00000 -0.00002 2.49727 R13 2.46220 0.00000 0.00000 -0.00001 -0.00001 2.46219 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00000 0.00002 0.00001 2.04182 R18 2.93579 0.00000 0.00000 -0.00003 -0.00003 2.93576 R19 2.06050 0.00000 0.00001 0.00001 0.00001 2.06051 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95525 -0.00001 -0.00003 0.00002 -0.00001 2.95524 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90170 0.00000 0.00001 -0.00001 0.00000 2.90170 R24 2.84683 0.00000 0.00000 -0.00002 -0.00002 2.84681 R25 2.06380 0.00000 -0.00001 0.00000 -0.00001 2.06380 R26 2.06363 0.00000 0.00001 -0.00001 0.00000 2.06363 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 -0.00001 -0.00001 0.00000 0.00000 2.58136 R30 2.04048 0.00000 0.00000 0.00000 0.00001 2.04049 R31 2.78675 0.00000 -0.00001 0.00000 -0.00001 2.78674 R32 2.71259 0.00000 0.00001 0.00001 0.00002 2.71261 R33 2.64607 0.00000 0.00001 -0.00002 0.00000 2.64607 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 -0.00001 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00001 2.04922 R37 2.64503 0.00000 0.00000 0.00000 -0.00001 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 -0.00001 0.00001 0.00000 2.64400 R40 2.61938 0.00000 0.00001 0.00000 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 -0.00001 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00001 0.00001 2.63595 R45 2.61785 0.00000 0.00001 0.00000 0.00001 2.61786 R46 2.04399 0.00000 0.00000 -0.00001 0.00000 2.04398 R47 2.61718 0.00000 -0.00001 0.00001 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00001 0.00001 2.61597 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56332 0.00000 0.00000 -0.00001 -0.00001 1.56331 A2 1.86066 0.00000 0.00001 0.00003 0.00003 1.86069 A3 1.91279 0.00000 0.00000 -0.00001 0.00000 1.91279 A4 2.11292 0.00000 0.00002 0.00004 0.00006 2.11298 A5 2.25559 0.00000 -0.00002 -0.00003 -0.00006 2.25553 A6 1.78838 -0.00001 -0.00002 0.00000 -0.00002 1.78836 A7 1.78572 0.00000 -0.00001 0.00001 0.00000 1.78572 A8 1.95768 0.00000 -0.00001 0.00000 -0.00001 1.95767 A9 2.00894 0.00000 0.00001 0.00000 0.00001 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 -0.00001 0.00000 -0.00001 2.15145 A12 1.92893 0.00000 0.00001 0.00000 0.00001 1.92894 A13 2.14437 0.00000 0.00000 0.00001 0.00001 2.14438 A14 2.20985 0.00000 -0.00001 0.00000 -0.00001 2.20984 A15 1.95447 0.00001 0.00002 0.00004 0.00006 1.95452 A16 1.90069 0.00000 -0.00001 -0.00002 -0.00003 1.90065 A17 1.86025 0.00000 0.00001 -0.00002 -0.00001 1.86024 A18 1.93132 0.00000 0.00001 -0.00004 -0.00003 1.93129 A19 1.91791 0.00000 -0.00004 0.00002 -0.00002 1.91788 A20 1.89709 0.00000 0.00001 0.00003 0.00004 1.89713 A21 1.91354 0.00000 0.00002 -0.00003 -0.00002 1.91353 A22 1.92945 0.00000 -0.00001 0.00001 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00001 0.00002 1.86964 A24 1.91503 0.00000 -0.00002 0.00003 0.00001 1.91504 A25 1.90807 0.00000 0.00002 -0.00001 0.00000 1.90807 A26 1.92754 0.00000 -0.00001 0.00000 0.00000 1.92754 A27 1.94412 0.00000 -0.00001 0.00000 -0.00001 1.94411 A28 1.92663 0.00000 0.00001 0.00001 0.00002 1.92665 A29 1.88490 0.00000 -0.00001 0.00001 0.00001 1.88491 A30 1.91483 0.00000 0.00000 -0.00002 -0.00002 1.91481 A31 1.90223 0.00000 0.00001 -0.00001 -0.00001 1.90222 A32 1.88994 0.00000 0.00001 0.00001 0.00001 1.88995 A33 1.92285 0.00000 -0.00002 -0.00001 -0.00003 1.92282 A34 1.92532 0.00000 0.00000 0.00002 0.00002 1.92534 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89665 0.00000 0.00001 0.00000 0.00001 1.89666 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00001 0.00001 0.00002 1.98479 A40 2.14636 0.00000 -0.00001 -0.00001 -0.00001 2.14635 A41 2.15197 0.00000 0.00000 -0.00001 -0.00001 2.15196 A42 1.92595 0.00000 0.00000 0.00001 0.00001 1.92596 A43 2.10977 0.00000 -0.00002 0.00001 -0.00001 2.10976 A44 2.24725 0.00000 0.00002 -0.00002 0.00000 2.24725 A45 1.99294 0.00000 0.00001 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00001 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 -0.00002 -0.00002 2.11336 A49 2.09041 0.00000 0.00001 0.00001 0.00002 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00001 2.10631 A52 2.10029 0.00000 -0.00001 0.00000 -0.00001 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09922 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09184 0.00000 0.00001 -0.00002 -0.00001 2.09183 A58 2.09288 0.00000 -0.00001 0.00003 0.00001 2.09290 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09845 A60 2.08789 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 -0.00001 0.00000 2.09570 A62 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A63 2.10633 0.00000 0.00000 0.00000 -0.00001 2.10632 A64 2.08525 0.00000 0.00001 -0.00001 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00001 0.00001 2.09159 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00001 0.00000 2.06892 A73 2.07603 0.00000 0.00000 -0.00001 -0.00001 2.07602 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 -0.00001 0.00000 2.06201 A76 2.10253 0.00000 0.00000 0.00001 0.00001 2.10254 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00001 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08326 0.00000 0.00001 -0.00001 0.00000 2.08326 A81 2.08378 0.00000 0.00000 0.00001 0.00001 2.08379 A82 2.05168 0.00000 0.00000 -0.00001 0.00000 2.05168 A83 2.14768 0.00000 0.00000 -0.00001 -0.00001 2.14767 A84 3.14141 0.00001 0.00005 0.00006 0.00011 3.14152 A85 3.14184 0.00000 0.00008 0.00003 0.00011 3.14194 D1 0.00027 0.00000 -0.00002 -0.00002 -0.00004 0.00023 D2 3.12764 0.00000 0.00000 -0.00005 -0.00005 3.12759 D3 0.00806 0.00000 0.00000 0.00004 0.00004 0.00810 D4 -3.11308 0.00000 0.00000 -0.00006 -0.00005 -3.11313 D5 1.26400 0.00000 0.00005 0.00006 0.00011 1.26411 D6 -0.84948 0.00000 0.00007 0.00004 0.00012 -0.84936 D7 -2.95050 0.00000 0.00008 0.00003 0.00012 -2.95039 D8 0.00511 0.00000 -0.00002 0.00001 -0.00002 0.00509 D9 3.08667 0.00000 -0.00002 -0.00006 -0.00008 3.08659 D10 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D11 -3.14022 0.00000 0.00001 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0.95241 0.00000 0.00008 -0.00001 0.00007 0.95248 D31 3.07457 0.00000 0.00007 -0.00001 0.00006 3.07464 D32 -1.09230 0.00000 0.00006 0.00000 0.00006 -1.09224 D33 3.07653 0.00000 0.00009 -0.00004 0.00005 3.07658 D34 -1.08449 0.00000 0.00007 -0.00003 0.00004 -1.08445 D35 1.03182 0.00000 0.00006 -0.00002 0.00004 1.03186 D36 -1.11149 0.00000 0.00008 -0.00002 0.00006 -1.11142 D37 1.01067 0.00000 0.00007 -0.00001 0.00005 1.01073 D38 3.12699 0.00000 0.00006 0.00000 0.00006 3.12704 D39 -1.04219 0.00000 -0.00002 0.00001 -0.00001 -1.04220 D40 1.08959 0.00000 -0.00002 -0.00001 -0.00003 1.08956 D41 -3.13047 0.00000 -0.00001 0.00001 0.00000 -3.13047 D42 3.12840 0.00000 -0.00002 0.00003 0.00001 3.12841 D43 -1.02301 0.00000 -0.00002 0.00001 -0.00001 -1.02302 D44 1.04012 0.00000 -0.00001 0.00003 0.00002 1.04014 D45 1.02384 0.00000 -0.00002 0.00003 0.00001 1.02385 D46 -3.12756 0.00000 -0.00003 0.00001 -0.00001 -3.12758 D47 -1.06444 0.00000 -0.00002 0.00003 0.00002 -1.06442 D48 -0.02883 0.00000 -0.00002 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0.00008 -0.00006 1.36149 D67 0.30975 0.00000 -0.00015 0.00009 -0.00006 0.30969 D68 -2.84742 0.00000 -0.00013 0.00006 -0.00007 -2.84749 D69 -0.01466 0.00000 0.00001 -0.00005 -0.00004 -0.01469 D70 3.13764 0.00000 0.00003 -0.00010 -0.00007 3.13757 D71 3.10443 0.00000 0.00001 0.00006 0.00007 3.10450 D72 -0.02647 0.00000 0.00003 0.00001 0.00003 -0.02643 D73 2.83182 0.00000 0.00015 -0.00014 0.00001 2.83183 D74 -0.30758 0.00000 0.00016 -0.00007 0.00009 -0.30749 D75 -0.32097 0.00000 0.00014 -0.00009 0.00005 -0.32092 D76 2.82282 0.00000 0.00014 -0.00002 0.00012 2.82295 D77 3.13257 0.00000 0.00000 0.00006 0.00007 3.13264 D78 -0.02761 0.00000 0.00003 0.00002 0.00005 -0.02755 D79 -0.01120 0.00000 0.00000 -0.00001 -0.00001 -0.01121 D80 3.11181 0.00000 0.00002 -0.00005 -0.00002 3.11178 D81 -3.13620 0.00000 -0.00001 -0.00008 -0.00009 -3.13629 D82 -0.00111 0.00000 0.00001 -0.00006 -0.00005 -0.00117 D83 0.00755 0.00000 -0.00001 -0.00001 -0.00002 0.00753 D84 -3.14055 0.00000 0.00001 0.00001 0.00002 -3.14053 D85 0.00727 0.00000 0.00000 0.00001 0.00001 0.00728 D86 3.13922 0.00000 -0.00002 -0.00003 -0.00004 3.13918 D87 -3.11599 0.00000 -0.00002 0.00005 0.00003 -3.11596 D88 0.01596 0.00000 -0.00004 0.00001 -0.00003 0.01593 D89 3.13799 0.00000 0.00002 -0.00004 -0.00001 3.13797 D90 0.00040 0.00000 0.00001 0.00001 0.00001 0.00041 D91 0.00602 0.00000 0.00004 0.00000 0.00004 0.00606 D92 -3.13157 0.00000 0.00003 0.00004 0.00007 -3.13150 D93 -3.14158 0.00000 -0.00003 0.00002 -0.00001 -3.14159 D94 0.00315 0.00000 -0.00002 0.00004 0.00002 0.00316 D95 -0.00399 0.00000 -0.00002 -0.00002 -0.00004 -0.00404 D96 3.14073 0.00000 -0.00001 0.00000 -0.00001 3.14072 D97 -0.00004 0.00000 0.00002 0.00002 0.00004 0.00000 D98 -3.13510 0.00000 0.00000 0.00001 0.00000 -3.13510 D99 3.13842 0.00000 0.00001 0.00001 0.00001 3.13843 D100 0.00335 0.00000 -0.00001 -0.00001 -0.00003 0.00333 D101 -3.10962 0.00000 -0.00002 0.00005 0.00003 -3.10959 D102 0.02717 0.00000 0.00001 0.00004 0.00005 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13854 0.00000 0.00003 -0.00001 0.00002 3.13856 D105 -0.02219 0.00000 0.00003 -0.00006 -0.00003 -0.02222 D106 3.10869 0.00000 0.00002 -0.00006 -0.00005 3.10864 D107 -3.13281 0.00000 0.00001 -0.00002 0.00000 -3.13281 D108 -0.00193 0.00000 0.00000 -0.00002 -0.00002 -0.00195 D109 3.13912 0.00000 0.00003 0.00000 0.00002 3.13915 D110 -0.00045 0.00000 0.00000 0.00003 0.00003 -0.00041 D111 0.00237 0.00000 -0.00001 0.00001 0.00001 0.00238 D112 -3.13720 0.00000 -0.00003 0.00004 0.00001 -3.13719 D113 -3.14037 0.00000 -0.00003 -0.00002 -0.00004 -3.14041 D114 0.00065 0.00000 0.00000 -0.00002 -0.00002 0.00063 D115 -0.00081 0.00000 0.00000 -0.00005 -0.00005 -0.00086 D116 3.14021 0.00000 0.00002 -0.00005 -0.00003 3.14018 D117 0.00067 0.00000 0.00000 0.00003 0.00003 0.00071 D118 3.14114 0.00000 0.00001 0.00002 0.00002 3.14116 D119 -3.14034 0.00000 -0.00003 0.00004 0.00001 -3.14033 D120 0.00012 0.00000 -0.00002 0.00002 0.00001 0.00013 D121 3.13178 0.00000 -0.00001 0.00000 -0.00002 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00871 0.00000 -0.00002 0.00001 -0.00001 -0.00872 D124 -3.13977 0.00000 -0.00001 0.00001 0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001007 0.000006 NO RMS Displacement 0.000154 0.000004 NO Predicted change in Energy=-4.641960D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992979 7.927467 6.677082 2 9 0 -2.007189 10.812314 2.835762 3 9 0 2.411852 9.469872 -0.000240 4 8 0 1.072956 8.393346 4.470996 5 7 0 1.117385 11.169445 5.084536 6 7 0 2.151773 10.906249 5.915005 7 7 0 2.700039 12.550328 4.462514 8 7 0 -0.511408 7.358116 6.486153 9 7 0 3.789866 4.282447 11.978830 10 6 0 3.071668 11.758868 5.503453 11 6 0 1.464448 12.144926 4.227314 12 6 0 -0.104821 10.396002 5.145282 13 6 0 -0.064516 9.168947 4.193343 14 6 0 -1.365231 8.319354 4.372089 15 6 0 -1.373777 7.104156 3.433464 16 6 0 -1.499402 7.859181 5.800263 17 6 0 -2.209352 7.235420 8.040382 18 6 0 -0.891001 7.006974 7.765231 19 6 0 2.997915 4.744705 11.268624 20 6 0 0.109648 6.428950 8.681349 21 6 0 -0.108437 6.398547 10.064165 22 6 0 0.832817 5.843862 10.916367 23 6 0 2.017551 5.316462 10.389704 24 6 0 2.251326 5.349113 9.010615 25 6 0 1.300607 5.902616 8.167351 26 6 0 0.062337 9.652413 2.751294 27 6 0 1.187852 9.325597 1.997016 28 6 0 1.313093 9.799968 0.701497 29 6 0 0.352748 10.600622 0.105855 30 6 0 -0.775790 10.932814 0.846971 31 6 0 -0.899424 10.457821 2.141351 32 1 0 4.042691 11.816138 5.974660 33 1 0 0.795145 12.524309 3.468665 34 1 0 0.904854 7.946556 5.320277 35 1 0 -2.219850 8.956927 4.135781 36 1 0 -2.757856 7.021764 8.945598 37 1 0 -1.011626 6.825698 10.485730 38 1 0 0.658245 5.825819 11.985927 39 1 0 3.170094 4.940668 8.605576 40 1 0 1.475433 5.924232 7.098197 41 1 0 1.961197 8.705581 2.429960 42 1 0 0.485243 10.954300 -0.909328 43 1 0 -1.559141 11.556128 0.432760 44 1 0 -0.946081 11.045114 4.900630 45 1 0 -0.210282 10.061260 6.177570 46 1 0 -0.494541 6.482325 3.614547 47 1 0 -2.270326 6.502717 3.599906 48 1 0 -1.365116 7.426567 2.389888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904066 0.000000 3 F 8.727992 5.419685 0.000000 4 O 4.649267 4.244136 4.789938 0.000000 5 N 5.471903 3.866199 5.515355 2.843436 0.000000 6 N 5.993528 5.175667 6.092696 3.092521 1.352371 7 N 7.660654 5.274942 5.430325 4.464076 2.190558 8 N 2.553196 5.243491 7.421473 2.764556 4.375355 9 N 9.348887 12.642813 13.126554 8.980460 10.104662 10 C 7.268906 5.814408 5.997124 4.048155 2.083779 11 C 6.607343 3.970458 5.091728 3.779815 1.344190 12 C 4.096527 3.020961 5.802392 2.419184 1.447650 13 C 4.035607 2.884035 4.879456 1.404454 2.488596 14 C 2.848882 2.997876 5.891291 2.441314 3.846294 15 C 3.717622 3.809054 5.631867 2.953809 5.045642 16 C 1.733276 4.215105 7.179002 2.944369 4.279917 17 C 1.718018 6.318474 9.539387 4.985464 5.939761 18 C 2.539624 6.326623 8.790748 4.078129 5.342837 19 C 8.191645 11.531700 12.233478 7.951465 9.113541 20 C 3.986092 7.606955 9.482475 4.744880 6.035304 21 C 4.704308 8.679655 10.820219 6.054622 7.004342 22 C 6.078623 9.901885 11.610926 6.935441 7.902725 23 C 6.760645 10.171773 11.196305 6.737253 7.950630 24 C 6.292537 9.279565 9.909689 5.591427 7.111694 25 C 4.975520 7.966962 8.981633 4.463026 6.105473 26 C 5.265188 2.373909 3.622773 2.358808 2.976328 27 C 6.429396 3.622445 2.346918 2.646294 3.596877 28 C 7.599746 4.074826 1.344868 4.030555 4.596173 29 C 7.843511 3.614762 2.351544 4.944211 5.069072 30 C 6.923744 2.342254 3.608188 4.795864 4.647264 31 C 5.599868 1.354627 4.065342 3.685049 3.638168 32 H 8.069437 6.889224 6.622993 4.774499 3.125372 33 H 6.765706 3.344334 4.896594 4.259894 2.133198 34 H 4.127274 4.781776 5.735803 0.974247 3.238480 35 H 2.848811 2.275463 6.230766 3.357464 4.114913 36 H 2.453924 7.229236 10.618245 6.048010 6.865024 37 H 4.432319 8.683678 11.343167 6.555916 7.250774 38 H 6.777329 10.756170 12.649998 7.952255 8.740385 39 H 7.115022 9.724775 9.754420 5.780461 7.443722 40 H 4.914977 7.361410 7.989759 3.627768 5.629857 41 H 6.571709 4.511218 2.587104 2.247730 3.718792 42 H 8.877689 4.500897 2.596495 5.987635 6.030945 43 H 7.363059 2.555078 4.506521 5.765282 5.380737 44 H 4.131016 2.333201 6.146188 3.360501 2.075373 45 H 3.542032 3.867899 6.737259 2.709434 2.045848 46 H 4.208296 4.652248 5.517177 2.615828 5.169939 47 H 3.467154 4.384721 6.609678 3.938376 5.954751 48 H 4.613120 3.474815 4.914600 3.348114 5.237659 6 7 8 9 10 6 N 0.000000 7 N 2.261266 0.000000 8 N 4.473029 6.431763 0.000000 9 N 9.128422 11.226780 7.624316 0.000000 10 C 1.320054 1.359438 5.759406 9.916814 0.000000 11 C 2.203415 1.321497 5.649771 11.283269 2.088236 12 C 2.438245 3.602018 3.345445 9.962004 3.475021 13 C 3.300648 4.375952 2.955639 9.967345 4.273141 14 C 4.630543 5.868197 2.474320 10.036640 5.726807 15 C 5.748344 6.878642 3.182309 10.375382 6.761153 16 C 4.756981 6.436749 1.302937 8.885048 6.015841 17 C 6.083718 8.071649 2.305146 7.760286 7.401809 18 C 5.280734 7.384598 1.379649 6.862068 6.587783 19 C 8.206207 10.360484 6.482075 1.159854 9.079710 20 C 5.645276 7.872736 2.463320 5.387473 6.876090 21 C 6.530195 8.781255 3.726302 4.831210 7.723096 22 C 7.237474 9.492915 4.871006 3.508701 8.324626 23 C 7.161472 9.376897 5.079537 2.595305 8.154215 24 C 6.361956 8.529014 4.247552 3.509300 7.352423 25 C 5.552827 7.737978 2.868502 4.832053 6.672983 26 C 3.993358 4.275939 4.420651 11.308335 4.589946 27 C 4.333387 4.331776 5.187564 11.482180 4.665263 28 C 5.395174 4.861414 6.538631 12.796706 5.476190 29 C 6.089016 5.318985 7.208939 13.881666 6.153708 30 C 5.852887 5.269714 6.681971 13.747395 6.096566 31 C 4.873536 4.766814 5.351265 12.526001 5.363397 32 H 2.099293 2.151357 6.393388 9.636933 1.080834 33 H 3.231584 2.148728 6.123877 12.219638 3.147827 34 H 3.266235 5.015293 1.926481 8.129288 4.388891 35 H 5.106522 6.101196 3.316507 10.930730 6.141788 36 H 6.955442 8.969486 3.347914 7.718615 8.262680 37 H 6.895616 9.100933 4.065748 5.634874 8.113726 38 H 8.055897 10.295129 5.827824 3.491289 9.113076 39 H 6.623014 8.677145 4.887685 3.492308 7.491376 40 H 5.165063 7.235443 2.525501 5.645586 6.255730 41 H 4.126111 4.411263 4.937827 10.681248 4.472367 42 H 7.025037 6.025721 8.283658 14.884178 6.961370 43 H 6.651934 5.947097 7.440740 14.657082 6.870038 44 H 3.262658 3.968855 4.036926 10.874915 4.124943 45 H 2.522350 4.196051 2.737315 9.113204 3.755996 46 H 5.645014 6.909780 3.002235 9.651779 6.642870 47 H 6.656255 7.875419 3.486534 10.576479 7.732239 48 H 6.074796 6.861064 4.184841 11.331688 6.938889 11 12 13 14 15 11 C 0.000000 12 C 2.522698 0.000000 13 C 3.345944 1.553537 0.000000 14 C 4.760572 2.549299 1.563847 0.000000 15 C 5.839100 3.921329 2.560262 1.535512 0.000000 16 C 5.442995 2.968050 2.521225 1.506466 2.487485 17 C 7.220772 4.774928 4.810256 3.917119 4.683920 18 C 6.668100 4.355195 4.256241 3.668875 4.359670 19 C 10.329320 8.891538 8.888870 8.909397 9.277308 20 C 7.371994 5.318578 5.261189 4.931390 5.495157 21 C 8.340484 6.338380 6.491810 6.137488 6.787133 22 C 9.211178 7.409897 7.553837 7.333965 7.902610 23 C 9.214603 7.603299 7.587591 7.528098 7.942685 24 C 8.347588 6.779625 6.569655 6.589214 6.879402 25 C 7.383575 5.594519 5.322144 5.229849 5.568278 26 C 3.218256 2.512378 1.526216 2.538105 3.003564 27 C 3.605462 3.567682 2.533144 3.629288 3.682407 28 C 4.237112 4.702442 3.806440 4.779005 4.685117 29 C 4.539512 5.064293 4.351018 5.133847 5.126318 30 C 4.232564 4.383359 3.849069 4.427648 4.658986 31 C 3.575676 3.107864 2.562994 3.125094 3.625140 32 H 3.131878 4.461671 5.200949 6.636366 7.615680 33 H 1.080484 2.854938 3.538733 4.813008 5.838109 34 H 4.374246 2.655156 1.924552 2.488237 3.076014 35 H 4.872963 2.750159 2.166501 1.092114 2.154495 36 H 8.144744 5.732929 5.869276 4.953799 5.683844 37 H 8.578631 6.487661 6.781001 6.303384 7.067047 38 H 10.038782 8.262158 8.510185 8.263334 8.883011 39 H 8.601148 7.242885 6.914395 7.064496 7.216523 40 H 6.851214 5.129114 4.619285 4.608432 4.789623 41 H 3.912331 3.807745 2.725388 3.871196 3.833228 42 H 5.362977 6.108860 5.433872 6.185512 6.094210 43 H 4.887475 5.066439 4.698353 5.102217 5.372023 44 H 2.733788 1.090376 2.190300 2.807989 4.226896 45 H 3.309061 1.090317 2.180511 2.761866 4.198607 46 H 6.023137 4.220415 2.781702 2.169482 1.092026 47 H 6.795344 4.715429 3.510918 2.171551 1.092351 48 H 5.800472 4.242415 2.824871 2.173981 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431304 0.000000 18 C 2.226547 1.365996 0.000000 19 C 7.734908 6.613685 5.702218 0.000000 20 C 3.596562 2.537517 1.474680 4.227619 0.000000 21 C 4.716895 3.034782 2.503535 3.719588 1.400238 22 C 5.972879 4.411634 3.775452 2.453544 2.420869 23 C 6.316435 5.202732 4.266774 1.435451 2.792168 24 C 5.538481 4.939348 3.764798 2.453836 2.421002 25 C 4.155876 3.756634 2.486855 3.720149 1.399858 26 C 3.866642 6.243147 5.748632 10.259051 6.749704 27 C 4.882253 7.241002 6.555147 10.498744 7.364333 28 C 6.137931 8.534856 7.909184 11.834631 8.745861 29 C 6.585760 8.991421 8.551447 12.880065 9.539446 30 C 5.874175 8.214072 7.955363 12.694266 9.079992 31 C 4.527753 6.848237 6.598216 11.451466 7.747361 32 H 6.811955 8.021112 7.118674 8.895099 7.198388 33 H 5.697781 7.609201 7.193369 11.234491 8.049557 34 H 2.453257 4.195589 3.175801 7.072170 3.772570 35 H 2.120045 4.267271 4.329095 9.790063 5.699071 36 H 3.489714 1.079778 2.208763 6.611381 2.940040 37 H 4.822822 2.753570 2.729199 4.584744 2.161124 38 H 6.859478 5.077146 4.648608 2.675329 3.403669 39 H 6.179944 5.875693 4.633389 2.675794 3.403977 40 H 3.778665 4.023005 2.686498 4.593659 2.150925 41 H 4.904190 7.143646 6.283742 9.740909 6.905877 42 H 7.650959 10.059235 9.629299 13.898744 10.611359 43 H 6.517750 8.773096 8.654845 13.585956 9.854543 44 H 3.356437 5.095847 4.951317 9.787829 6.059485 45 H 2.579408 3.930868 3.508948 8.029765 4.423228 46 H 2.771792 4.805803 4.202453 8.590778 5.102977 47 H 2.697385 4.500933 4.416644 9.468591 5.611664 48 H 3.440326 5.716411 5.412500 10.249897 6.538551 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407635 1.399685 0.000000 24 C 2.789222 2.426693 1.399145 0.000000 25 C 2.414385 2.789152 2.407580 1.386119 0.000000 26 C 8.005928 9.042517 8.998258 7.905009 6.702832 27 C 8.679106 9.581407 9.338029 8.132280 7.057092 28 C 10.062304 10.964717 10.698572 9.472689 8.421905 29 C 10.818412 11.820507 11.681244 10.510836 9.378561 30 C 10.293764 11.396393 11.419716 10.343414 9.121528 31 C 8.937245 10.064303 10.147791 9.122112 7.867828 32 H 7.956519 8.389984 8.114160 7.365353 6.877257 33 H 9.046658 10.004901 10.067180 9.182435 8.135106 34 H 5.091912 5.978523 5.818469 4.709383 3.527059 35 H 6.793313 8.061407 8.385708 7.534702 6.162466 36 H 2.942621 4.261962 5.272382 5.281468 4.281271 37 H 1.084402 2.133406 3.385695 3.873387 3.401967 38 H 2.146855 1.083863 2.157564 3.408466 3.872989 39 H 3.873197 3.408574 2.157010 1.083983 2.147643 40 H 3.395672 3.872704 3.390767 2.142455 1.083569 41 H 8.239349 9.026726 8.651406 7.392907 6.419552 42 H 11.896423 12.887375 12.720114 11.530066 10.419713 43 H 11.021304 12.176102 12.282789 11.252835 9.998212 44 H 6.996736 8.149023 8.469386 7.717500 6.493408 45 H 5.341485 6.428896 6.724465 6.024118 4.851426 46 H 6.461708 7.448899 7.319331 6.159668 4.928148 47 H 6.816983 7.974597 8.117540 7.145062 5.828657 48 H 7.844144 8.946324 8.938235 7.824864 6.542751 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405791 1.385309 0.000000 29 C 2.825205 2.428904 1.384954 0.000000 30 C 2.443016 2.785971 2.380742 1.390396 0.000000 31 C 1.394883 2.378967 2.720512 2.394069 1.384312 32 H 5.560127 5.493138 6.270718 7.038184 7.091630 33 H 3.049494 3.542842 3.917592 3.899331 3.445863 34 H 3.196788 3.609142 4.993488 5.876995 5.634959 35 H 2.758420 4.040132 4.998671 5.055719 4.099476 36 H 7.296794 8.316192 9.605011 10.031207 9.209378 37 H 8.304530 9.118414 10.487222 11.128942 10.479966 38 H 10.013809 10.597512 11.981696 12.807348 12.337511 39 H 8.132116 8.174959 9.462332 10.593289 10.567486 40 H 5.898452 6.137918 7.481006 8.486571 8.320560 41 H 2.146023 1.081630 2.145998 3.402903 3.867494 42 H 3.908185 3.404873 2.147690 1.083162 2.162233 43 H 3.410120 3.868867 3.377284 2.162216 1.083389 44 H 2.752484 3.992667 4.928182 4.987424 4.058788 45 H 3.461335 4.469117 5.690019 6.121571 5.430901 46 H 3.332384 3.678457 4.770761 5.476238 5.248374 47 H 4.010242 4.743089 5.666880 5.990135 5.425683 48 H 2.668825 3.205980 3.956829 4.271122 3.875779 31 32 33 34 35 31 C 0.000000 32 H 6.400296 0.000000 33 H 2.983907 4.162701 0.000000 34 H 4.434799 5.024729 4.939263 0.000000 35 H 2.823820 7.125727 4.718204 3.491082 0.000000 36 H 7.845893 8.835153 8.538068 5.235804 5.212354 37 H 9.101295 8.414295 9.218339 5.622377 6.806158 38 H 10.990789 9.136395 10.836616 6.999230 8.928160 39 H 9.422642 7.413180 9.462550 4.995985 8.072230 40 H 7.124865 6.524393 7.562890 2.752518 5.623901 41 H 3.367016 5.154909 4.125684 3.169528 4.522627 42 H 3.386803 7.796634 4.661308 6.930409 6.063015 43 H 2.135600 7.884211 3.961913 6.556531 4.572171 44 H 2.821474 5.160995 2.696370 3.633610 2.562811 45 H 4.113787 4.605274 3.796795 2.539774 3.070312 46 H 4.258968 7.389599 6.179818 2.647980 3.061378 47 H 4.432787 8.586390 6.758247 3.889231 2.512540 48 H 3.076872 7.833474 5.640697 3.743038 2.474008 36 37 38 39 40 36 H 0.000000 37 H 2.336615 0.000000 38 H 4.726905 2.457401 0.000000 39 H 6.291834 4.957328 4.303446 0.000000 40 H 4.747442 4.298080 4.956550 2.472138 0.000000 41 H 8.219382 8.790169 10.065148 7.333092 5.455667 42 H 11.095138 12.212015 13.878718 11.571758 9.508023 43 H 9.719351 11.123801 13.085446 11.529306 9.238774 44 H 5.985953 7.000078 8.945184 8.242195 6.075892 45 H 4.836388 5.447133 7.240878 6.598684 4.561161 46 H 5.816674 6.899162 8.475843 6.380959 4.040802 47 H 5.392914 7.007369 8.908427 7.556117 5.157848 48 H 6.714233 8.125802 9.936818 8.085952 5.700343 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950475 2.518512 0.000000 44 H 4.475476 5.984359 4.538595 0.000000 45 H 4.538476 7.176725 6.087437 1.771988 0.000000 46 H 3.518062 6.436146 6.082813 4.762031 4.411198 47 H 4.911941 6.909626 6.006127 4.907023 4.852974 48 H 3.563964 5.172383 4.573977 4.424172 4.756236 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774622 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319169 0.0729755 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4824113440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4399550011 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000127 -0.000002 0.000022 Rot= 1.000000 0.000001 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3086 745. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3671 3670. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001341 -0.000001425 0.000001876 2 9 -0.000000183 0.000001965 0.000004029 3 9 -0.000003188 -0.000001912 0.000000805 4 8 0.000002181 -0.000001157 -0.000013596 5 7 0.000008912 -0.000003130 -0.000000886 6 7 -0.000008579 -0.000000860 -0.000006879 7 7 0.000003999 0.000003245 -0.000002849 8 7 0.000000461 -0.000004577 0.000006473 9 7 0.000000475 -0.000002118 0.000000630 10 6 -0.000004809 -0.000003913 0.000000022 11 6 0.000003311 -0.000000752 -0.000000893 12 6 -0.000002403 0.000010697 0.000007426 13 6 0.000003558 -0.000005378 0.000001471 14 6 0.000000760 0.000003229 -0.000003789 15 6 -0.000000949 0.000001581 -0.000005285 16 6 -0.000003498 0.000007367 -0.000001170 17 6 0.000006589 0.000003584 0.000004651 18 6 -0.000003373 -0.000000031 0.000000546 19 6 -0.000002646 -0.000003339 -0.000011671 20 6 0.000000187 0.000002189 -0.000005521 21 6 -0.000002049 0.000002482 0.000003497 22 6 0.000003137 -0.000002233 0.000001117 23 6 0.000000691 -0.000000417 0.000001807 24 6 0.000001456 -0.000005504 0.000003878 25 6 -0.000002409 0.000000991 -0.000000721 26 6 -0.000002444 0.000000287 0.000000460 27 6 -0.000002909 0.000001413 -0.000002501 28 6 0.000000630 0.000004497 -0.000003836 29 6 -0.000002060 -0.000001227 0.000003985 30 6 -0.000000188 0.000001705 0.000001835 31 6 0.000003198 0.000000139 -0.000005488 32 1 0.000002368 -0.000003005 -0.000000928 33 1 0.000003820 -0.000001756 0.000004126 34 1 -0.000003419 -0.000001506 0.000007126 35 1 0.000000440 0.000003641 0.000002085 36 1 -0.000000832 0.000000404 -0.000000231 37 1 0.000001310 -0.000001648 -0.000000327 38 1 0.000000774 -0.000001896 -0.000000723 39 1 -0.000001759 -0.000001970 -0.000001527 40 1 -0.000000462 -0.000001506 -0.000000294 41 1 0.000001194 -0.000002406 0.000000882 42 1 -0.000000617 -0.000000160 0.000000860 43 1 0.000000759 0.000000983 0.000001411 44 1 0.000002255 0.000000052 0.000006179 45 1 -0.000001200 0.000000499 -0.000000662 46 1 0.000000063 -0.000001740 -0.000000020 47 1 -0.000001953 0.000003165 0.000000913 48 1 -0.000001941 0.000001450 0.000001706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013596 RMS 0.000003420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000014513 RMS 0.000002333 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 DE= -1.02D-09 DEPred=-4.64D-09 R= 2.19D-01 Trust test= 2.19D-01 RLast= 1.65D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00165 0.00205 0.00318 0.00429 0.00530 Eigenvalues --- 0.00616 0.00754 0.00830 0.01211 0.01374 Eigenvalues --- 0.01519 0.01626 0.01673 0.01790 0.01827 Eigenvalues --- 0.01867 0.01956 0.02011 0.02054 0.02119 Eigenvalues --- 0.02182 0.02198 0.02213 0.02233 0.02312 Eigenvalues --- 0.02419 0.02422 0.02520 0.02665 0.02787 Eigenvalues --- 0.03053 0.03213 0.03571 0.04100 0.04285 Eigenvalues --- 0.04680 0.04789 0.05119 0.05232 0.05314 Eigenvalues --- 0.05462 0.05602 0.06025 0.06478 0.07067 Eigenvalues --- 0.07352 0.07684 0.07939 0.08523 0.10900 Eigenvalues --- 0.11591 0.12265 0.12903 0.13507 0.14019 Eigenvalues --- 0.14418 0.14672 0.14721 0.14858 0.15147 Eigenvalues --- 0.15629 0.15793 0.15928 0.15990 0.16060 Eigenvalues --- 0.16991 0.17720 0.17785 0.18911 0.19438 Eigenvalues --- 0.19911 0.20229 0.20598 0.21176 0.21542 Eigenvalues --- 0.22240 0.22313 0.22629 0.23000 0.23505 Eigenvalues --- 0.24056 0.24173 0.24957 0.26214 0.26413 Eigenvalues --- 0.27110 0.27292 0.28203 0.29053 0.30852 Eigenvalues --- 0.31242 0.31408 0.32201 0.32677 0.33157 Eigenvalues --- 0.33886 0.34278 0.34484 0.34662 0.34766 Eigenvalues --- 0.35235 0.35298 0.35454 0.35510 0.35535 Eigenvalues --- 0.35670 0.35752 0.35997 0.36209 0.36571 Eigenvalues --- 0.36779 0.37102 0.37612 0.39348 0.39546 Eigenvalues --- 0.39654 0.40595 0.41912 0.42351 0.43234 Eigenvalues --- 0.43994 0.44521 0.44853 0.45659 0.46144 Eigenvalues --- 0.47525 0.48173 0.48711 0.48957 0.49048 Eigenvalues --- 0.50320 0.50984 0.52263 0.52656 0.58214 Eigenvalues --- 0.59338 0.64936 1.25060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 221 220 219 218 217 RFO step: Lambda=-2.80987765D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.28954 0.25857 0.01188 0.01483 0.42518 Iteration 1 RMS(Cart)= 0.00016158 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 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24658 0.00000 0.00000 0.00001 0.00000 3.24659 R3 2.55987 0.00000 0.00000 0.00001 0.00001 2.55988 R4 2.54143 0.00000 0.00000 0.00000 -0.00001 2.54142 R5 2.65403 0.00000 -0.00001 0.00000 0.00000 2.65403 R6 1.84106 0.00001 0.00000 0.00002 0.00002 1.84108 R7 2.55561 -0.00001 -0.00003 -0.00001 -0.00003 2.55558 R8 2.54015 0.00000 -0.00001 0.00001 0.00000 2.54015 R9 2.73566 0.00000 -0.00001 0.00000 -0.00001 2.73565 R10 2.49454 0.00000 0.00000 -0.00001 0.00000 2.49454 R11 2.56896 0.00000 0.00000 0.00001 0.00001 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46219 0.00001 0.00001 0.00000 0.00001 2.46221 R14 2.60716 0.00000 0.00001 -0.00001 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04182 0.00000 -0.00001 0.00000 -0.00001 2.04181 R18 2.93576 0.00001 0.00002 0.00002 0.00003 2.93579 R19 2.06051 0.00000 0.00000 0.00000 -0.00001 2.06050 R20 2.06040 0.00000 0.00000 -0.00001 0.00000 2.06040 R21 2.95524 -0.00001 0.00000 -0.00001 -0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 -0.00001 0.00002 0.00001 2.90170 R24 2.84681 0.00001 0.00001 0.00001 0.00002 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06363 0.00000 0.00001 0.00000 0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 -0.00001 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 -0.00001 0.00000 2.78674 R32 2.71261 -0.00001 -0.00001 -0.00001 -0.00002 2.71259 R33 2.64607 0.00000 0.00000 0.00001 0.00001 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61840 0.00000 0.00001 0.00000 0.00000 2.61841 R36 2.04922 0.00000 -0.00001 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 -0.00001 -0.00001 2.64399 R40 2.61939 0.00000 0.00000 0.00001 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 -0.00001 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04398 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61718 0.00000 0.00000 -0.00001 -0.00001 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 -0.00001 0.00000 -0.00001 2.61596 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56331 0.00000 0.00001 0.00000 0.00001 1.56332 A2 1.86069 0.00000 -0.00003 0.00001 -0.00002 1.86067 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11298 -0.00001 -0.00003 -0.00001 -0.00004 2.11294 A5 2.25553 0.00001 0.00002 0.00001 0.00003 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78572 -0.00001 -0.00001 -0.00001 -0.00001 1.78571 A8 1.95767 0.00000 0.00000 0.00001 0.00001 1.95768 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14438 0.00000 0.00000 -0.00001 -0.00001 2.14437 A14 2.20984 0.00000 0.00000 0.00000 0.00001 2.20985 A15 1.95452 -0.00001 -0.00003 0.00001 -0.00003 1.95450 A16 1.90065 0.00000 0.00001 0.00002 0.00003 1.90068 A17 1.86024 0.00000 0.00002 -0.00001 0.00001 1.86025 A18 1.93129 0.00000 0.00002 0.00001 0.00003 1.93132 A19 1.91788 0.00000 0.00000 -0.00001 -0.00001 1.91787 A20 1.89713 0.00000 -0.00001 -0.00002 -0.00003 1.89710 A21 1.91353 0.00000 0.00003 0.00000 0.00003 1.91356 A22 1.92945 0.00000 -0.00001 0.00000 -0.00001 1.92945 A23 1.86964 0.00000 -0.00001 0.00000 -0.00001 1.86962 A24 1.91504 0.00000 -0.00002 0.00000 -0.00002 1.91502 A25 1.90807 0.00000 0.00002 0.00000 0.00001 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 -0.00001 0.00001 0.00000 1.94411 A28 1.92665 0.00000 -0.00001 -0.00001 -0.00002 1.92663 A29 1.88491 0.00000 -0.00001 -0.00001 -0.00002 1.88490 A30 1.91481 0.00000 0.00001 0.00002 0.00003 1.91484 A31 1.90222 0.00000 0.00001 0.00000 0.00001 1.90223 A32 1.88995 0.00000 0.00000 -0.00001 -0.00001 1.88994 A33 1.92282 0.00000 0.00001 0.00000 0.00001 1.92283 A34 1.92534 0.00000 -0.00001 0.00000 -0.00001 1.92533 A35 1.92877 0.00000 0.00000 -0.00001 -0.00001 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00001 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98479 -0.00001 -0.00001 0.00000 -0.00002 1.98477 A40 2.14635 0.00000 0.00001 0.00001 0.00001 2.14636 A41 2.15196 0.00000 0.00001 0.00000 0.00000 2.15196 A42 1.92596 0.00000 -0.00001 0.00000 0.00000 1.92595 A43 2.10976 0.00000 0.00000 -0.00002 -0.00002 2.10975 A44 2.24725 0.00000 0.00000 0.00002 0.00002 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 -0.00001 0.00001 0.00000 2.08175 A47 2.20844 0.00000 0.00001 -0.00001 0.00000 2.20844 A48 2.11336 0.00000 0.00001 0.00000 0.00001 2.11337 A49 2.09043 0.00000 -0.00001 0.00001 0.00000 2.09043 A50 2.07939 0.00000 0.00000 -0.00001 -0.00001 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09183 0.00000 0.00002 0.00000 0.00002 2.09185 A58 2.09290 -0.00001 -0.00002 0.00000 -0.00002 2.09287 A59 2.09845 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09959 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10632 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00001 0.00000 2.08525 A65 2.09159 0.00000 0.00000 -0.00001 -0.00001 2.09159 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 -0.00001 2.06892 A73 2.07602 0.00000 0.00001 0.00001 0.00001 2.07603 A74 2.13824 0.00000 0.00000 0.00000 -0.00001 2.13823 A75 2.06201 0.00000 0.00000 0.00000 0.00001 2.06202 A76 2.10254 0.00000 0.00000 -0.00001 -0.00001 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 -0.00001 -0.00001 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08326 0.00000 0.00000 0.00000 0.00001 2.08327 A81 2.08379 0.00000 -0.00001 -0.00001 -0.00001 2.08377 A82 2.05168 0.00000 0.00000 0.00000 0.00001 2.05169 A83 2.14767 0.00000 0.00000 0.00000 0.00001 2.14768 A84 3.14152 0.00000 -0.00005 0.00001 -0.00004 3.14149 A85 3.14194 0.00000 -0.00004 0.00001 -0.00003 3.14191 D1 0.00023 0.00000 0.00003 0.00000 0.00003 0.00025 D2 3.12759 0.00000 0.00004 0.00000 0.00003 3.12763 D3 0.00810 0.00000 -0.00003 0.00000 -0.00003 0.00807 D4 -3.11313 0.00000 0.00005 0.00001 0.00006 -3.11308 D5 1.26411 0.00000 -0.00007 0.00001 -0.00006 1.26406 D6 -0.84936 0.00000 -0.00005 0.00000 -0.00005 -0.84941 D7 -2.95039 0.00000 -0.00004 0.00001 -0.00004 -2.95042 D8 0.00509 0.00000 -0.00001 0.00000 0.00000 0.00509 D9 3.08659 0.00000 0.00003 0.00003 0.00005 3.08665 D10 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D11 -3.14021 0.00000 0.00000 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D48 -0.02886 0.00000 0.00001 0.00002 0.00002 -0.02884 D49 -3.13850 0.00000 -0.00004 0.00002 -0.00002 -3.13852 D50 2.04335 0.00000 0.00004 0.00002 0.00006 2.04341 D51 -1.06628 0.00000 0.00000 0.00002 0.00002 -1.06626 D52 -2.13111 0.00000 0.00002 0.00002 0.00004 -2.13107 D53 1.04244 0.00000 -0.00002 0.00002 0.00000 1.04244 D54 1.00696 0.00000 0.00013 -0.00006 0.00007 1.00702 D55 3.10343 0.00000 0.00013 -0.00006 0.00007 3.10350 D56 -1.08921 0.00000 0.00012 -0.00006 0.00006 -1.08916 D57 -1.13163 0.00000 0.00013 -0.00007 0.00007 -1.13156 D58 0.96485 0.00000 0.00013 -0.00006 0.00007 0.96492 D59 3.05539 0.00000 0.00013 -0.00007 0.00006 3.05544 D60 3.08493 0.00000 0.00012 -0.00006 0.00006 3.08499 D61 -1.10178 0.00000 0.00012 -0.00006 0.00006 -1.10172 D62 0.98876 0.00000 0.00011 -0.00007 0.00005 0.98881 D63 2.36975 0.00000 -0.00005 -0.00005 -0.00010 2.36965 D64 -0.78743 0.00000 -0.00004 -0.00005 -0.00009 -0.78752 D65 -1.76452 0.00000 -0.00006 -0.00003 -0.00009 -1.76461 D66 1.36149 0.00000 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D103 0.00176 0.00000 0.00000 0.00000 -0.00001 0.00175 D104 3.13856 0.00000 -0.00001 0.00002 0.00001 3.13857 D105 -0.02222 0.00000 0.00005 0.00000 0.00005 -0.02217 D106 3.10864 0.00000 0.00006 -0.00001 0.00005 3.10869 D107 -3.13281 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00195 0.00000 0.00001 -0.00001 0.00001 -0.00194 D109 3.13915 0.00000 0.00000 0.00004 0.00003 3.13918 D110 -0.00041 0.00000 -0.00002 0.00001 -0.00001 -0.00043 D111 0.00238 0.00000 0.00000 0.00002 0.00002 0.00240 D112 -3.13719 0.00000 -0.00002 -0.00001 -0.00003 -3.13721 D113 -3.14041 0.00000 0.00002 -0.00004 -0.00002 -3.14043 D114 0.00063 0.00000 0.00003 -0.00004 -0.00002 0.00061 D115 -0.00086 0.00000 0.00003 -0.00001 0.00002 -0.00083 D116 3.14018 0.00000 0.00004 -0.00001 0.00003 3.14021 D117 0.00071 0.00000 -0.00002 0.00000 -0.00002 0.00069 D118 3.14116 0.00000 -0.00001 0.00000 0.00000 3.14116 D119 -3.14033 0.00000 -0.00003 0.00001 -0.00003 -3.14035 D120 0.00013 0.00000 -0.00002 0.00001 -0.00001 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00001 3.13177 D122 0.00072 0.00000 0.00000 0.00001 0.00000 0.00072 D123 -0.00872 0.00000 -0.00001 0.00000 -0.00001 -0.00873 D124 -3.13976 0.00000 -0.00002 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000934 0.000006 NO RMS Displacement 0.000162 0.000004 NO Predicted change in Energy=-3.792096D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992885 7.927656 6.677173 2 9 0 -2.007174 10.812285 2.835673 3 9 0 2.411859 9.469674 -0.000259 4 8 0 1.072990 8.393453 4.471029 5 7 0 1.117284 11.169580 5.084503 6 7 0 2.151609 10.906425 5.915033 7 7 0 2.699924 12.550525 4.462579 8 7 0 -0.511355 7.358181 6.486197 9 7 0 3.789748 4.281953 11.978697 10 6 0 3.071505 11.759072 5.503545 11 6 0 1.464363 12.145073 4.227301 12 6 0 -0.104898 10.396113 5.145252 13 6 0 -0.064500 9.169013 4.193344 14 6 0 -1.365181 8.319384 4.372096 15 6 0 -1.373685 7.104167 3.433488 16 6 0 -1.499344 7.859268 5.800301 17 6 0 -2.209242 7.235671 8.040497 18 6 0 -0.890922 7.007125 7.765304 19 6 0 2.997841 4.744320 11.268512 20 6 0 0.109711 6.429032 8.681394 21 6 0 -0.108375 6.398538 10.064216 22 6 0 0.832834 5.843706 10.916376 23 6 0 2.017524 5.316253 10.389669 24 6 0 2.251303 5.348992 9.010588 25 6 0 1.300633 5.902650 8.167364 26 6 0 0.062365 9.652418 2.751274 27 6 0 1.187885 9.325566 1.997017 28 6 0 1.313113 9.799837 0.701460 29 6 0 0.352741 10.600409 0.105760 30 6 0 -0.775795 10.932650 0.846855 31 6 0 -0.899409 10.457761 2.141269 32 1 0 4.042497 11.816365 5.974815 33 1 0 0.795086 12.524429 3.468626 34 1 0 0.904895 7.946718 5.320351 35 1 0 -2.219810 8.956939 4.135775 36 1 0 -2.757752 7.022054 8.945718 37 1 0 -1.011552 6.825684 10.485809 38 1 0 0.658251 5.825568 11.985931 39 1 0 3.170032 4.940497 8.605516 40 1 0 1.475466 5.924320 7.098213 41 1 0 1.961242 8.705589 2.430005 42 1 0 0.485218 10.953985 -0.909460 43 1 0 -1.559161 11.555908 0.432591 44 1 0 -0.946187 11.045177 4.900595 45 1 0 -0.210369 10.061389 6.177542 46 1 0 -0.494465 6.482319 3.614620 47 1 0 -2.270253 6.502750 3.599896 48 1 0 -1.364971 7.426568 2.389911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904062 0.000000 3 F 8.727954 5.419683 0.000000 4 O 4.649234 4.244119 4.789910 0.000000 5 N 5.471760 3.866152 5.515470 2.843448 0.000000 6 N 5.993308 5.175596 6.092837 3.092507 1.352353 7 N 7.660510 5.274948 5.430612 4.464105 2.190559 8 N 2.553187 5.243532 7.421435 2.764568 4.375383 9 N 9.348873 12.642960 13.126554 8.980551 10.105018 10 C 7.268698 5.814372 5.997360 4.048154 2.083765 11 C 6.607234 3.970456 5.091932 3.779845 1.344189 12 C 4.096404 3.020928 5.802468 2.419223 1.447643 13 C 4.035569 2.884024 4.879452 1.404452 2.488583 14 C 2.848903 2.997883 5.891238 2.441301 3.846268 15 C 3.717720 3.809045 5.631748 2.953805 5.045628 16 C 1.733276 4.215118 7.178956 2.944353 4.279869 17 C 1.718020 6.318480 9.539345 4.985439 5.939639 18 C 2.539617 6.326651 8.790704 4.078125 5.342810 19 C 8.191631 11.531832 12.233460 7.951541 9.113859 20 C 3.986086 7.607008 9.482431 4.744895 6.035365 21 C 4.704323 8.679771 10.820218 6.054672 7.004472 22 C 6.078636 9.902028 11.610938 6.935515 7.902948 23 C 6.760640 10.171893 11.196294 6.737329 7.950891 24 C 6.292522 9.279642 9.909650 5.591490 7.111919 25 C 4.975502 7.966996 8.981567 4.463050 6.105588 26 C 5.265172 2.373901 3.622769 2.358794 2.976338 27 C 6.429373 3.622440 2.346912 2.646275 3.596934 28 C 7.599725 4.074828 1.344864 4.030537 4.596261 29 C 7.843487 3.614764 2.351546 4.944187 5.069158 30 C 6.923734 2.342260 3.608190 4.795849 4.647316 31 C 5.599865 1.354631 4.065336 3.685038 3.638181 32 H 8.069198 6.889187 6.623250 4.774481 3.125357 33 H 6.765635 3.344358 4.896799 4.259931 2.133187 34 H 4.127229 4.781761 5.735784 0.974256 3.238452 35 H 2.848819 2.275475 6.230733 3.357446 4.114859 36 H 2.453915 7.229236 10.618202 6.047988 6.864901 37 H 4.432351 8.683826 11.343194 6.555974 7.250896 38 H 6.777351 10.756349 12.650036 7.952345 8.740646 39 H 7.114996 9.724836 9.754364 5.780525 7.443976 40 H 4.914956 7.361401 7.989660 3.627768 5.629927 41 H 6.571680 4.511215 2.587096 2.247710 3.718854 42 H 8.877661 4.500903 2.596492 5.987609 6.031051 43 H 7.363055 2.555092 4.506521 5.765269 5.380789 44 H 4.130876 2.333203 6.146305 3.360543 2.075383 45 H 3.541869 3.867872 6.737316 2.709466 2.045846 46 H 4.208364 4.652273 5.517097 2.615871 5.169981 47 H 3.467303 4.384670 6.609533 3.938388 5.954727 48 H 4.613221 3.474796 4.914432 3.348069 5.237609 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472990 6.431779 0.000000 9 N 9.128810 11.227156 7.624318 0.000000 10 C 1.320052 1.359440 5.759369 9.917197 0.000000 11 C 2.203405 1.321498 5.649815 11.283626 2.088228 12 C 2.438197 3.602022 3.345500 9.962289 3.474992 13 C 3.300599 4.375974 2.955667 9.967463 4.273121 14 C 4.630470 5.868205 2.474339 10.036659 5.726763 15 C 5.748298 6.878672 3.182322 10.375285 6.761138 16 C 4.756867 6.436711 1.302944 8.885058 6.015746 17 C 6.083507 8.071498 2.305141 7.760268 7.401593 18 C 5.280628 7.384541 1.379647 6.862064 6.587669 19 C 8.206545 10.360807 6.482072 1.159855 9.080035 20 C 5.645277 7.872756 2.463317 5.387469 6.876066 21 C 6.530260 8.781334 3.726328 4.831205 7.723127 22 C 7.237660 9.493099 4.871032 3.508695 8.324779 23 C 7.161730 9.377140 5.079546 2.595297 8.154448 24 C 6.362190 8.529227 4.247548 3.509282 7.352633 25 C 5.552921 7.738068 2.868483 4.832040 6.673051 26 C 3.993350 4.276015 4.420670 11.308431 4.589979 27 C 4.333443 4.331930 5.187558 11.482233 4.665373 28 C 5.395272 4.861641 6.538620 12.796752 5.476364 29 C 6.089107 5.319219 7.208931 13.881734 6.153881 30 C 5.852932 5.269877 6.681987 13.747505 6.096675 31 C 4.873531 4.766901 5.351297 12.526125 5.363438 32 H 2.099290 2.151360 6.393315 9.637315 1.080835 33 H 3.231563 2.148728 6.123940 12.219973 3.147817 34 H 3.266161 5.015270 1.926484 8.129358 4.388827 35 H 5.106424 6.101184 3.316524 10.930769 6.141723 36 H 6.955230 8.969323 3.347913 7.718606 8.262453 37 H 6.895654 9.100998 4.065790 5.634870 8.113732 38 H 8.056118 10.295354 5.827860 3.491286 9.113266 39 H 6.623306 8.677410 4.887670 3.492289 7.491655 40 H 5.165119 7.235500 2.525466 5.645565 6.255769 41 H 4.126177 4.411411 4.937807 10.681269 4.472482 42 H 7.025157 6.026000 8.283642 14.884238 6.961586 43 H 6.651978 5.947258 7.440763 14.657211 6.870147 44 H 3.262619 3.968887 4.036973 10.875193 4.124930 45 H 2.522289 4.196034 2.737370 9.113519 3.755942 46 H 5.645026 6.909868 3.002228 9.651626 6.642914 47 H 6.656206 7.875434 3.486578 10.576383 7.732217 48 H 6.074720 6.861068 4.184841 11.331573 6.938849 11 12 13 14 15 11 C 0.000000 12 C 2.522712 0.000000 13 C 3.345969 1.553555 0.000000 14 C 4.760587 2.549291 1.563840 0.000000 15 C 5.839126 3.921334 2.560261 1.535516 0.000000 16 C 5.442978 2.968021 2.521214 1.506478 2.487524 17 C 7.220669 4.774840 4.810230 3.917147 4.684014 18 C 6.668084 4.355197 4.256246 3.668897 4.359715 19 C 10.329635 8.891798 8.888973 8.909411 9.277215 20 C 7.372052 5.318655 5.261221 4.931409 5.495161 21 C 8.340608 6.338519 6.491887 6.137543 6.787155 22 C 9.211393 7.410102 7.553941 7.334020 7.902601 23 C 9.214855 7.603523 7.587689 7.528126 7.942631 24 C 8.347803 6.779818 6.569729 6.589218 6.879333 25 C 7.383682 5.594630 5.322176 5.229840 5.568232 26 C 3.218320 2.512406 1.526217 2.538096 3.003538 27 C 3.605582 3.567735 2.533145 3.629262 3.682350 28 C 4.237283 4.702508 3.806443 4.778972 4.685029 29 C 4.539691 5.064351 4.351014 5.133805 5.126210 30 C 4.232693 4.383400 3.849071 4.427625 4.658908 31 C 3.575747 3.107886 2.562997 3.125090 3.625101 32 H 3.131873 4.461633 5.200916 6.636307 7.615653 33 H 1.080478 2.854957 3.538774 4.813047 5.838154 34 H 4.374236 2.655160 1.924545 2.488235 3.076048 35 H 4.872957 2.750112 2.166484 1.092115 2.154507 36 H 8.144632 5.732840 5.869250 4.953820 5.683930 37 H 8.578752 6.487800 6.781093 6.303466 7.067102 38 H 10.039039 8.262395 8.510312 8.263406 8.883010 39 H 8.601394 7.243089 6.914463 7.064480 7.216419 40 H 6.851279 5.129185 4.619284 4.608397 4.789562 41 H 3.912443 3.807803 2.725390 3.871170 3.833179 42 H 5.363183 6.108928 5.433868 6.185462 6.094080 43 H 4.887601 5.066476 4.698355 5.102197 5.371943 44 H 2.733835 1.090371 2.190336 2.807992 4.226904 45 H 3.309065 1.090315 2.180517 2.761848 4.198607 46 H 6.023219 4.220471 2.781746 2.169498 1.092031 47 H 6.795352 4.715417 3.510909 2.171545 1.092350 48 H 5.800467 4.242391 2.824838 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.226558 1.365991 0.000000 19 C 7.734914 6.613670 5.702213 0.000000 20 C 3.596572 2.537511 1.474679 4.227615 0.000000 21 C 4.716937 3.034777 2.503548 3.719590 1.400245 22 C 5.972919 4.411629 3.775464 2.453550 2.420879 23 C 6.316453 5.202723 4.266778 1.435442 2.792173 24 C 5.538481 4.939341 3.764799 2.453807 2.421005 25 C 4.155865 3.756629 2.486851 3.720129 1.399857 26 C 3.866637 6.243135 5.748637 10.259131 6.749725 27 C 4.882232 7.240979 6.555131 10.498780 7.364324 28 C 6.137907 8.534834 7.909166 11.834659 8.745848 29 C 6.585732 8.991400 8.551433 12.880115 9.539442 30 C 5.874167 8.214068 7.955372 12.694357 9.080017 31 C 4.527759 6.848241 6.598237 11.451573 7.747401 32 H 6.811833 8.020850 7.118514 8.895412 7.198314 33 H 5.697793 7.609136 7.193380 11.234788 8.049631 34 H 2.453236 4.195549 3.175782 7.072227 3.772573 35 H 2.120047 4.267285 4.329111 9.790096 5.699091 36 H 3.489723 1.079778 2.208767 6.611376 2.940049 37 H 4.822886 2.753562 2.729216 4.584750 2.161129 38 H 6.859531 5.077141 4.648624 2.675345 3.403678 39 H 6.179929 5.875684 4.633385 2.675759 3.403977 40 H 3.778636 4.023010 2.686497 4.593628 2.150926 41 H 4.904162 7.143613 6.283712 9.740913 6.905848 42 H 7.650925 10.059210 9.629278 13.898785 10.611348 43 H 6.517748 8.773100 8.654863 13.586066 9.854580 44 H 3.356407 5.095745 4.951310 9.788081 6.059551 45 H 2.579361 3.930747 3.508941 8.030057 4.423319 46 H 2.771817 4.805870 4.202473 8.590629 5.102947 47 H 2.697448 4.501093 4.416739 9.468504 5.611711 48 H 3.440355 5.716498 5.412532 10.249787 6.538541 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789153 2.407578 1.386123 0.000000 26 C 8.005998 9.042609 8.998336 7.905057 6.702842 27 C 8.679140 9.581459 9.338067 8.132292 7.057071 28 C 10.062339 10.964768 10.698604 9.472689 8.421873 29 C 10.818465 11.820580 11.681292 10.510846 9.378534 30 C 10.293851 11.396504 11.419801 10.343457 9.121531 31 C 8.937344 10.064425 10.147892 9.122173 7.867849 32 H 7.956493 8.390089 8.114364 7.365541 6.877290 33 H 9.046801 10.005122 10.067423 9.182636 8.135213 34 H 5.091939 5.978574 5.818529 4.709442 3.527083 35 H 6.793378 8.061476 8.385749 7.534715 6.162460 36 H 2.942619 4.261960 5.272382 5.281474 4.281283 37 H 1.084400 2.133407 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157563 3.408461 3.872990 39 H 3.873196 3.408571 2.157005 1.083981 2.147643 40 H 3.395675 3.872705 3.390760 2.142453 1.083569 41 H 8.239355 9.026747 8.651417 7.392898 6.419514 42 H 11.896471 12.887443 12.720154 11.530063 10.419675 43 H 11.021408 12.176232 12.282889 11.252887 9.998223 44 H 6.996868 8.149222 8.469598 7.717675 6.493502 45 H 5.341640 6.429126 6.724719 6.024339 4.851560 46 H 6.461685 7.448838 7.319227 6.159557 4.928070 47 H 6.817038 7.974608 8.117501 7.145013 5.828646 48 H 7.844159 8.946306 8.938167 7.824776 6.542685 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405794 1.385310 0.000000 29 C 2.825200 2.428897 1.384950 0.000000 30 C 2.443015 2.785970 2.380744 1.390395 0.000000 31 C 1.394882 2.378964 2.720509 2.394061 1.384309 32 H 5.560155 5.493247 6.270901 7.038370 7.091746 33 H 3.049577 3.542971 3.917775 3.899537 3.446028 34 H 3.196783 3.609134 4.993480 5.876981 5.634951 35 H 2.758416 4.040118 4.998655 5.055694 4.099465 36 H 7.296780 8.316168 9.604989 10.031184 9.209370 37 H 8.304623 9.118472 10.487285 11.129028 10.480086 38 H 10.013928 10.597589 11.981776 12.807455 12.337658 39 H 8.132154 8.174961 9.462316 10.593280 10.567510 40 H 5.898427 6.137864 7.480938 8.486502 8.320518 41 H 2.146027 1.081634 2.146001 3.402901 3.867498 42 H 3.908179 3.404864 2.147680 1.083161 2.162233 43 H 3.410119 3.868864 3.377282 2.162213 1.083387 44 H 2.752551 3.992755 4.928291 4.987533 4.058881 45 H 3.461351 4.469153 5.690069 6.121615 5.430933 46 H 3.332409 3.678450 4.770720 5.476178 5.248345 47 H 4.010196 4.743019 5.666765 5.989983 5.425556 48 H 2.668760 3.205875 3.956692 4.270966 3.875663 31 32 33 34 35 31 C 0.000000 32 H 6.400337 0.000000 33 H 2.984008 4.162694 0.000000 34 H 4.434795 5.024642 4.939269 0.000000 35 H 2.823824 7.125649 4.718228 3.491067 0.000000 36 H 7.845893 8.834877 8.537993 5.235769 5.212361 37 H 9.101424 8.414236 9.218487 5.622406 6.806252 38 H 10.990946 9.136536 10.836880 6.999291 8.928251 39 H 9.422687 7.413456 9.462771 4.996050 8.072223 40 H 7.124844 6.524405 7.562953 2.752533 5.623867 41 H 3.367017 5.155020 4.125796 3.169519 4.522613 42 H 3.386796 7.796870 4.661539 6.930391 6.062984 43 H 2.135598 7.884330 3.962073 6.556525 4.572163 44 H 2.821547 5.160974 2.696434 3.633614 2.562772 45 H 4.113804 4.605204 3.796806 2.539768 3.070256 46 H 4.258977 7.389627 6.179915 2.648054 3.061399 47 H 4.432710 8.586358 6.758265 3.889290 2.512520 48 H 3.076801 7.833426 5.640714 3.743037 2.474031 36 37 38 39 40 36 H 0.000000 37 H 2.336591 0.000000 38 H 4.726897 2.457405 0.000000 39 H 6.291839 4.957326 4.303441 0.000000 40 H 4.747465 4.298084 4.956550 2.472130 0.000000 41 H 8.219349 8.790195 10.065189 7.333077 5.455602 42 H 11.095110 12.212099 13.878823 11.571734 9.507941 43 H 9.719351 11.123942 13.085617 11.529337 9.238737 44 H 5.985842 7.000215 8.945419 8.242379 6.075945 45 H 4.836271 5.447279 7.241137 6.598917 4.561251 46 H 5.816733 6.899168 8.475784 6.380814 4.040719 47 H 5.393064 7.007455 8.908440 7.556029 5.157830 48 H 6.714318 8.125856 9.936811 8.085823 5.700257 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475560 5.984479 4.538683 0.000000 45 H 4.538515 7.176780 6.087470 1.771965 0.000000 46 H 3.518058 6.436061 6.082778 4.762085 4.411238 47 H 4.911893 6.909443 6.005986 4.906996 4.852967 48 H 3.563873 5.172207 4.573867 4.424166 4.756210 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319174 0.0729733 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4774878653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4350317539 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000257 0.000039 -0.000034 Rot= 1.000000 -0.000001 -0.000003 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3634 726. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2847 2398. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000082 0.000001940 0.000001468 2 9 0.000000700 0.000001874 0.000000984 3 9 -0.000001031 -0.000000556 -0.000001047 4 8 -0.000000001 -0.000000274 -0.000000166 5 7 0.000000656 -0.000000330 -0.000000101 6 7 0.000002598 -0.000001023 -0.000000733 7 7 0.000002498 -0.000001754 -0.000000017 8 7 -0.000000214 0.000000613 -0.000000148 9 7 -0.000000127 -0.000002950 -0.000001946 10 6 0.000001772 -0.000001536 -0.000000161 11 6 0.000001585 -0.000000560 -0.000000400 12 6 0.000000968 -0.000000083 0.000000043 13 6 -0.000000252 0.000000714 -0.000000104 14 6 -0.000000351 0.000001473 0.000001122 15 6 -0.000001463 0.000001407 0.000000602 16 6 -0.000000481 0.000000351 0.000000848 17 6 -0.000000443 0.000001345 0.000000243 18 6 0.000000715 0.000000298 0.000000720 19 6 0.000000567 -0.000003036 -0.000001281 20 6 0.000000085 -0.000000213 -0.000000119 21 6 0.000000045 -0.000000452 -0.000000510 22 6 0.000000224 -0.000000832 -0.000000660 23 6 -0.000000127 -0.000001577 -0.000001399 24 6 -0.000001403 -0.000001489 -0.000002027 25 6 -0.000000174 -0.000001123 -0.000000146 26 6 -0.000000770 0.000000889 0.000000103 27 6 -0.000000829 0.000000035 -0.000000350 28 6 -0.000001736 -0.000000066 0.000000260 29 6 -0.000001315 0.000000948 0.000000377 30 6 0.000000033 0.000001092 0.000000745 31 6 0.000000170 0.000001157 0.000000871 32 1 0.000002243 -0.000002473 -0.000001082 33 1 0.000001798 -0.000000085 0.000000394 34 1 -0.000000538 -0.000000293 -0.000000391 35 1 -0.000000423 0.000001891 0.000001037 36 1 0.000000254 0.000001468 0.000001082 37 1 0.000001175 0.000000111 0.000000407 38 1 0.000000796 -0.000001131 -0.000000333 39 1 -0.000000974 -0.000002165 -0.000001646 40 1 -0.000000975 -0.000000991 -0.000000817 41 1 -0.000000907 -0.000000623 -0.000000512 42 1 -0.000000971 0.000000876 0.000000386 43 1 -0.000000044 0.000001881 0.000001204 44 1 0.000001622 0.000000850 0.000000982 45 1 0.000001101 0.000000144 0.000000948 46 1 -0.000002095 0.000000930 0.000000006 47 1 -0.000002122 0.000001784 0.000000835 48 1 -0.000001924 0.000001546 0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003036 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001020 RMS 0.000000206 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 DE= -3.59D-09 DEPred=-3.79D-09 R= 9.46D-01 Trust test= 9.46D-01 RLast= 4.84D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00086 0.00223 0.00348 0.00411 0.00480 Eigenvalues --- 0.00679 0.00767 0.00970 0.01055 0.01351 Eigenvalues --- 0.01542 0.01588 0.01719 0.01765 0.01841 Eigenvalues --- 0.01890 0.01943 0.02008 0.02074 0.02092 Eigenvalues --- 0.02186 0.02193 0.02218 0.02237 0.02290 Eigenvalues --- 0.02364 0.02516 0.02619 0.02828 0.02958 Eigenvalues --- 0.03097 0.03549 0.03658 0.04010 0.04333 Eigenvalues --- 0.04615 0.04912 0.05154 0.05237 0.05346 Eigenvalues --- 0.05405 0.05854 0.06177 0.06653 0.07221 Eigenvalues --- 0.07387 0.07742 0.08130 0.08603 0.10903 Eigenvalues --- 0.11234 0.11710 0.12019 0.13732 0.13960 Eigenvalues --- 0.14437 0.14742 0.14762 0.14887 0.15523 Eigenvalues --- 0.15707 0.15812 0.15911 0.16025 0.16320 Eigenvalues --- 0.16855 0.17895 0.18159 0.18773 0.19393 Eigenvalues --- 0.20123 0.20660 0.21209 0.21326 0.21745 Eigenvalues --- 0.22181 0.22452 0.22645 0.23122 0.23796 Eigenvalues --- 0.24120 0.24817 0.24947 0.25610 0.26198 Eigenvalues --- 0.27641 0.28033 0.28967 0.29474 0.30865 Eigenvalues --- 0.31138 0.31782 0.32231 0.33477 0.33861 Eigenvalues --- 0.34231 0.34453 0.34603 0.34981 0.35184 Eigenvalues --- 0.35279 0.35462 0.35534 0.35537 0.35620 Eigenvalues --- 0.35740 0.35948 0.36192 0.36442 0.37009 Eigenvalues --- 0.37296 0.37656 0.38640 0.39355 0.40015 Eigenvalues --- 0.40481 0.41403 0.42148 0.43021 0.43214 Eigenvalues --- 0.44461 0.45121 0.45686 0.46381 0.46637 Eigenvalues --- 0.47727 0.48347 0.48963 0.49410 0.50518 Eigenvalues --- 0.51098 0.51507 0.52844 0.53826 0.59258 Eigenvalues --- 0.59829 0.65419 1.24564 En-DIIS/RFO-DIIS IScMMF= 0 using points: 222 221 220 219 218 RFO step: Lambda=-2.29408656D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.95537 0.02861 0.01719 -0.00053 -0.00064 Iteration 1 RMS(Cart)= 0.00005128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 -0.00001 -0.00001 3.24658 R3 2.55988 0.00000 0.00000 -0.00001 -0.00001 2.55987 R4 2.54142 0.00000 0.00000 0.00001 0.00001 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00001 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00001 0.00001 2.55558 R8 2.54015 0.00000 0.00000 0.00000 -0.00001 2.54014 R9 2.73565 0.00000 0.00000 0.00001 0.00001 2.73566 R10 2.49454 0.00000 0.00000 -0.00001 -0.00001 2.49453 R11 2.56897 0.00000 0.00000 0.00001 0.00000 2.56897 R12 2.49727 0.00000 0.00000 -0.00001 -0.00001 2.49726 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00001 0.00001 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19180 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 -0.00001 -0.00001 2.04180 R18 2.93579 0.00000 0.00000 0.00001 0.00000 2.93580 R19 2.06050 0.00000 0.00000 0.00001 0.00001 2.06051 R20 2.06040 0.00000 0.00000 0.00001 0.00001 2.06041 R21 2.95523 0.00000 0.00000 0.00001 0.00001 2.95524 R22 2.88413 0.00000 0.00000 0.00000 -0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 -0.00001 -0.00001 2.84682 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 -0.00001 -0.00001 2.06363 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06410 0.00000 0.00000 0.00001 0.00001 2.06411 R29 2.58135 0.00000 0.00000 0.00001 0.00001 2.58136 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64534 R35 2.61841 0.00000 0.00000 0.00000 -0.00001 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64399 0.00000 0.00000 -0.00001 -0.00001 2.64398 R40 2.61939 0.00000 0.00000 -0.00001 -0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00001 0.00001 2.63381 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 -0.00001 -0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 -0.00001 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56331 A2 1.86067 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-0.00003 0.00069 D123 -0.00873 0.00000 0.00000 -0.00001 -0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 -0.00004 -0.00004 -3.13982 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-6.899422D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992919 7.927608 6.677152 2 9 0 -2.007176 10.812273 2.835682 3 9 0 2.411894 9.469710 -0.000210 4 8 0 1.072969 8.393428 4.471030 5 7 0 1.117294 11.169570 5.084509 6 7 0 2.151603 10.906404 5.915062 7 7 0 2.699988 12.550447 4.462575 8 7 0 -0.511377 7.358158 6.486197 9 7 0 3.789843 4.282069 11.978647 10 6 0 3.071531 11.759007 5.503566 11 6 0 1.464420 12.145032 4.227296 12 6 0 -0.104895 10.396109 5.145260 13 6 0 -0.064517 9.169001 4.193357 14 6 0 -1.365207 8.319377 4.372102 15 6 0 -1.373731 7.104204 3.433440 16 6 0 -1.499366 7.859238 5.800295 17 6 0 -2.209281 7.235622 8.040474 18 6 0 -0.890950 7.007090 7.765302 19 6 0 2.997903 4.744415 11.268489 20 6 0 0.109690 6.429016 8.681398 21 6 0 -0.108385 6.398529 10.064219 22 6 0 0.832846 5.843728 10.916369 23 6 0 2.017555 5.316317 10.389659 24 6 0 2.251316 5.349049 9.010579 25 6 0 1.300616 5.902656 8.167361 26 6 0 0.062368 9.652425 2.751298 27 6 0 1.187910 9.325593 1.997059 28 6 0 1.313136 9.799857 0.701504 29 6 0 0.352752 10.600400 0.105787 30 6 0 -0.775791 10.932634 0.846868 31 6 0 -0.899405 10.457766 2.141291 32 1 0 4.042524 11.816271 5.974834 33 1 0 0.795158 12.524393 3.468616 34 1 0 0.904870 7.946701 5.320358 35 1 0 -2.219837 8.956947 4.135811 36 1 0 -2.757803 7.021996 8.945686 37 1 0 -1.011561 6.825666 10.485826 38 1 0 0.658264 5.825593 11.985927 39 1 0 3.170051 4.940577 8.605496 40 1 0 1.475435 5.924317 7.098206 41 1 0 1.961274 8.705628 2.430056 42 1 0 0.485228 10.953954 -0.909441 43 1 0 -1.559173 11.555858 0.432585 44 1 0 -0.946177 11.045187 4.900589 45 1 0 -0.210389 10.061404 6.177558 46 1 0 -0.494498 6.482358 3.614499 47 1 0 -2.270285 6.502766 3.599859 48 1 0 -1.365073 7.426658 2.389877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904067 0.000000 3 F 8.727957 5.419681 0.000000 4 O 4.649237 4.244111 4.789895 0.000000 5 N 5.471808 3.866161 5.515423 2.843464 0.000000 6 N 5.993340 5.175605 6.092806 3.092528 1.352357 7 N 7.660560 5.274980 5.430506 4.464087 2.190558 8 N 2.553192 5.243528 7.421431 2.764568 4.375404 9 N 9.348886 12.642896 13.126439 8.980478 10.104917 10 C 7.268733 5.814394 5.997296 4.048148 2.083767 11 C 6.607294 3.970493 5.091843 3.779838 1.344187 12 C 4.096446 3.020930 5.802440 2.419232 1.447646 13 C 4.035571 2.884016 4.879451 1.404454 2.488595 14 C 2.848892 2.997873 5.891254 2.441306 3.846289 15 C 3.717718 3.808983 5.631743 2.953817 5.045636 16 C 1.733277 4.215118 7.178958 2.944353 4.279902 17 C 1.718016 6.318475 9.539340 4.985440 5.939678 18 C 2.539625 6.326653 8.790703 4.078130 5.342840 19 C 8.191645 11.531780 12.233373 7.951485 9.113776 20 C 3.986096 7.607001 9.482420 4.744894 6.035373 21 C 4.704343 8.679763 10.820198 6.054666 7.004472 22 C 6.078651 9.902003 11.610893 6.935490 7.902917 23 C 6.760651 10.171851 11.196229 6.737285 7.950827 24 C 6.292523 9.279597 9.909589 5.591444 7.111856 25 C 4.975500 7.966971 8.981539 4.463029 6.105569 26 C 5.265177 2.373896 3.622769 2.358785 2.976319 27 C 6.429382 3.622441 2.346911 2.646257 3.596886 28 C 7.599723 4.074822 1.344868 4.030515 4.596216 29 C 7.843479 3.614759 2.351544 4.944167 5.069138 30 C 6.923730 2.342259 3.608189 4.795835 4.647313 31 C 5.599868 1.354626 4.065339 3.685029 3.638169 32 H 8.069227 6.889206 6.623176 4.774468 3.125360 33 H 6.765697 3.344403 4.896701 4.259917 2.133173 34 H 4.127228 4.781750 5.735775 0.974258 3.238462 35 H 2.848791 2.275477 6.230772 3.357454 4.114872 36 H 2.453907 7.229232 10.618198 6.047990 6.864942 37 H 4.432387 8.683835 11.343190 6.555983 7.250914 38 H 6.777367 10.756325 12.649992 7.952322 8.740616 39 H 7.114989 9.724775 9.754283 5.780462 7.443891 40 H 4.914941 7.361372 7.989636 3.627745 5.629913 41 H 6.571694 4.511217 2.587097 2.247694 3.718795 42 H 8.877650 4.500900 2.596483 5.987588 6.031040 43 H 7.363046 2.555093 4.506517 5.765257 5.380809 44 H 4.130936 2.333197 6.146267 3.360551 2.075382 45 H 3.541913 3.867866 6.737306 2.709500 2.045858 46 H 4.208408 4.652195 5.517019 2.615872 5.169987 47 H 3.467291 4.384637 6.609542 3.938387 5.954741 48 H 4.613194 3.474684 4.914473 3.348117 5.237612 6 7 8 9 10 6 N 0.000000 7 N 2.261265 0.000000 8 N 4.472997 6.431778 0.000000 9 N 9.128676 11.226986 7.624292 0.000000 10 C 1.320048 1.359443 5.759363 9.917019 0.000000 11 C 2.203400 1.321493 5.649829 11.283494 2.088225 12 C 2.438192 3.602027 3.345517 9.962211 3.474990 13 C 3.300609 4.375973 2.955664 9.967394 4.273122 14 C 4.630485 5.868215 2.474342 10.036630 5.726771 15 C 5.748317 6.878653 3.182369 10.375332 6.761137 16 C 4.756887 6.436731 1.302945 8.885039 6.015758 17 C 6.083529 8.071533 2.305140 7.760295 7.401614 18 C 5.280641 7.384555 1.379650 6.862058 6.587672 19 C 8.206432 10.360665 6.482053 1.159852 9.079883 20 C 5.645266 7.872740 2.463318 5.387464 6.876040 21 C 6.530236 8.781314 3.726329 4.831214 7.723091 22 C 7.237602 9.493037 4.871022 3.508710 8.324702 23 C 7.161638 9.377029 5.079530 2.595296 8.154325 24 C 6.362104 8.529114 4.247528 3.509265 7.352514 25 C 5.552885 7.738011 2.868469 4.832024 6.672990 26 C 3.993340 4.275984 4.420668 11.308349 4.589960 27 C 4.333406 4.331839 5.187555 11.482129 4.665311 28 C 5.395244 4.861559 6.538609 12.796641 5.476315 29 C 6.089103 5.319192 7.208917 13.881633 6.153873 30 C 5.852940 5.269885 6.681978 13.747420 6.096689 31 C 4.873528 4.766897 5.351293 12.526047 5.363437 32 H 2.099289 2.151359 6.393300 9.637107 1.080833 33 H 3.231552 2.148723 6.123954 12.219848 3.147811 34 H 3.266168 5.015248 1.926479 8.129294 4.388811 35 H 5.106428 6.101204 3.316516 10.930728 6.141732 36 H 6.955255 8.969367 3.347913 7.718661 8.262481 37 H 6.895645 9.101004 4.065804 5.634881 8.113717 38 H 8.056060 10.295296 5.827851 3.491319 9.113192 39 H 6.623199 8.677262 4.887641 3.492266 7.491506 40 H 5.165097 7.235446 2.525445 5.645545 6.255718 41 H 4.126124 4.411288 4.937809 10.681158 4.472389 42 H 7.025162 6.025985 8.283625 14.884131 6.961590 43 H 6.652008 5.947309 7.440752 14.657133 6.870193 44 H 3.262615 3.968901 4.037002 10.875135 4.124936 45 H 2.522289 4.196046 2.737405 9.113463 3.755945 46 H 5.645053 6.909825 3.002326 9.651727 6.642903 47 H 6.656222 7.875426 3.486604 10.576424 7.732217 48 H 6.074748 6.861050 4.184893 11.331642 6.938859 11 12 13 14 15 11 C 0.000000 12 C 2.522725 0.000000 13 C 3.345977 1.553558 0.000000 14 C 4.760609 2.549308 1.563843 0.000000 15 C 5.839115 3.921340 2.560255 1.535515 0.000000 16 C 5.443013 2.968052 2.521215 1.506474 2.487542 17 C 7.220714 4.774869 4.810226 3.917134 4.684034 18 C 6.668112 4.355221 4.256248 3.668900 4.359763 19 C 10.329526 8.891734 8.888919 8.909391 9.277272 20 C 7.372053 5.318660 5.261214 4.931412 5.495223 21 C 8.340604 6.338518 6.491876 6.137545 6.787216 22 C 9.211353 7.410076 7.553912 7.334011 7.902658 23 C 9.214772 7.603473 7.587644 7.528110 7.942691 24 C 8.347718 6.779767 6.569684 6.589200 6.879390 25 C 7.383645 5.594611 5.322152 5.229833 5.568290 26 C 3.218294 2.512388 1.526215 2.538107 3.003519 27 C 3.605503 3.567704 2.533143 3.629284 3.682358 28 C 4.237209 4.702477 3.806434 4.778978 4.685005 29 C 4.539663 5.064333 4.351005 5.133799 5.126149 30 C 4.232700 4.383393 3.849065 4.427617 4.658837 31 C 3.575746 3.107873 2.562992 3.125091 3.625053 32 H 3.131867 4.461630 5.200912 6.636307 7.615647 33 H 1.080473 2.854965 3.538777 4.813068 5.838130 34 H 4.374227 2.655162 1.924541 2.488238 3.076082 35 H 4.872988 2.750119 2.166491 1.092117 2.154501 36 H 8.144684 5.732870 5.869246 4.953806 5.683948 37 H 8.578773 6.487816 6.781097 6.303480 7.067170 38 H 10.039002 8.262370 8.510284 8.263397 8.883067 39 H 8.601278 7.243020 6.914403 7.064452 7.216467 40 H 6.851244 5.129168 4.619261 4.608384 4.789612 41 H 3.912344 3.807770 2.725394 3.871202 3.833222 42 H 5.363166 6.108915 5.433859 6.185451 6.094007 43 H 4.887646 5.066483 4.698350 5.102178 5.371847 44 H 2.733855 1.090376 2.190337 2.808011 4.226899 45 H 3.309081 1.090319 2.180531 2.761871 4.198640 46 H 6.023185 4.220481 2.781728 2.169501 1.092027 47 H 6.795357 4.715432 3.510907 2.171544 1.092352 48 H 5.800447 4.242384 2.824844 2.173974 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431311 0.000000 18 C 2.226562 1.365995 0.000000 19 C 7.734901 6.613695 5.702210 0.000000 20 C 3.596575 2.537523 1.474680 4.227611 0.000000 21 C 4.716942 3.034803 2.503552 3.719595 1.400243 22 C 5.972915 4.411653 3.775462 2.453558 2.420870 23 C 6.316442 5.202744 4.266774 1.435443 2.792168 24 C 5.538465 4.939351 3.764791 2.453800 2.421002 25 C 4.155853 3.756631 2.486843 3.720121 1.399855 26 C 3.866641 6.243132 5.748638 10.259067 6.749717 27 C 4.882238 7.240976 6.555131 10.498699 7.364312 28 C 6.137902 8.534822 7.909158 11.834572 8.745831 29 C 6.585722 8.991384 8.551424 12.880035 9.539425 30 C 5.874161 8.214058 7.955369 12.694291 9.080006 31 C 4.527760 6.848236 6.598237 11.451512 7.747393 32 H 6.811837 8.020866 7.118509 8.895234 7.198277 33 H 5.697828 7.609181 7.193407 11.234686 8.049633 34 H 2.453231 4.195545 3.175782 7.072177 3.772568 35 H 2.120035 4.267254 4.329098 9.790063 5.699078 36 H 3.489716 1.079779 2.208770 6.611425 2.940066 37 H 4.822906 2.753606 2.729233 4.584754 2.161133 38 H 6.859528 5.077164 4.648620 2.675364 3.403669 39 H 6.179902 5.875687 4.633372 2.675752 3.403972 40 H 3.778615 4.022999 2.686483 4.593620 2.150925 41 H 4.904174 7.143615 6.283714 9.740827 6.905838 42 H 7.650911 10.059192 9.629267 13.898701 10.611328 43 H 6.517737 8.773087 8.654857 13.586005 9.854569 44 H 3.356450 5.095791 4.951349 9.788036 6.059571 45 H 2.579403 3.930784 3.508978 8.030012 4.423336 46 H 2.771870 4.805948 4.202581 8.590744 5.103073 47 H 2.697453 4.501096 4.416767 9.468553 5.611752 48 H 3.440365 5.716505 5.412580 10.249865 6.538612 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407637 1.399686 0.000000 24 C 2.789222 2.426685 1.399134 0.000000 25 C 2.414383 2.789144 2.407572 1.386120 0.000000 26 C 8.005985 9.042576 8.998285 7.905007 6.702817 27 C 8.679121 9.581416 9.338004 8.132231 7.057041 28 C 10.062315 10.964721 10.698536 9.472623 8.421838 29 C 10.818444 11.820538 11.681229 10.510783 9.378498 30 C 10.293837 11.396470 11.419748 10.343403 9.121500 31 C 8.937331 10.064394 10.147843 9.122124 7.867823 32 H 7.956447 8.389999 8.114221 7.365402 6.877215 33 H 9.046799 10.005085 10.067345 9.182555 8.135177 34 H 5.091929 5.978547 5.818488 4.709400 3.527062 35 H 6.793360 8.061450 8.385719 7.534686 6.162441 36 H 2.942659 4.262003 5.272423 5.281500 4.281294 37 H 1.084400 2.133403 3.385694 3.873386 3.401968 38 H 2.146851 1.083864 2.157570 3.408461 3.872983 39 H 3.873195 3.408569 2.157003 1.083981 2.147637 40 H 3.395673 3.872697 3.390755 2.142451 1.083570 41 H 8.239335 9.026701 8.651351 7.392836 6.419485 42 H 11.896448 12.887398 12.720088 11.529997 10.419636 43 H 11.021397 12.176203 12.282841 11.252835 9.998193 44 H 6.996884 8.149215 8.469565 7.717640 6.493497 45 H 5.341646 6.429110 6.724684 6.024308 4.851560 46 H 6.461811 7.448960 7.319348 6.159673 4.928189 47 H 6.817084 7.974653 8.117550 7.145057 5.828683 48 H 7.844223 8.946373 8.938245 7.824859 6.542767 26 27 28 29 30 26 C 0.000000 27 C 1.393751 0.000000 28 C 2.405788 1.385305 0.000000 29 C 2.825192 2.428896 1.384950 0.000000 30 C 2.443011 2.785973 2.380742 1.390393 0.000000 31 C 1.394880 2.378971 2.720509 2.394060 1.384309 32 H 5.560131 5.493177 6.270845 7.038358 7.091757 33 H 3.049546 3.542888 3.917691 3.899499 3.446032 34 H 3.196775 3.609123 4.993463 5.876964 5.634938 35 H 2.758445 4.040160 4.998685 5.055714 4.099482 36 H 7.296777 8.316166 9.604977 10.031169 9.209360 37 H 8.304625 9.118468 10.487277 11.129024 10.480090 38 H 10.013895 10.597547 11.981729 12.807414 12.337626 39 H 8.132087 8.174881 9.462231 10.593197 10.567437 40 H 5.898402 6.137837 7.480905 8.486465 8.320486 41 H 2.146035 1.081635 2.145999 3.402900 3.867501 42 H 3.908171 3.404859 2.147677 1.083161 2.162232 43 H 3.410115 3.868867 3.377280 2.162211 1.083386 44 H 2.752526 3.992720 4.928251 4.987503 4.058861 45 H 3.461346 4.469142 5.690053 6.121606 5.430928 46 H 3.332347 3.678395 4.770626 5.476053 5.248225 47 H 4.010196 4.743040 5.666760 5.989947 5.425514 48 H 2.668754 3.205928 3.956700 4.270904 3.875564 31 32 33 34 35 31 C 0.000000 32 H 6.400332 0.000000 33 H 2.984004 4.162686 0.000000 34 H 4.434785 5.024618 4.939256 0.000000 35 H 2.823846 7.125652 4.718264 3.491066 0.000000 36 H 7.845887 8.834902 8.538044 5.235767 5.212326 37 H 9.101428 8.414213 9.218512 5.622410 6.806246 38 H 10.990915 9.136448 10.836847 6.999266 8.928223 39 H 9.422621 7.413283 9.462660 4.995994 8.072187 40 H 7.124817 6.524342 7.562916 2.752513 5.623847 41 H 3.367025 5.154916 4.125700 3.169511 4.522659 42 H 3.386795 7.796870 4.661514 6.930373 6.063001 43 H 2.135598 7.884374 3.962123 6.556512 4.572166 44 H 2.821520 5.160980 2.696450 3.633620 2.562781 45 H 4.113794 4.605207 3.796816 2.539796 3.070250 46 H 4.258891 7.389613 6.179861 2.648110 3.061396 47 H 4.432691 8.586350 6.758266 3.889303 2.512527 48 H 3.076728 7.833436 5.640671 3.743101 2.474002 36 37 38 39 40 36 H 0.000000 37 H 2.336651 0.000000 38 H 4.726939 2.457390 0.000000 39 H 6.291859 4.957326 4.303445 0.000000 40 H 4.747461 4.298086 4.956544 2.472123 0.000000 41 H 8.219351 8.790190 10.065143 7.332995 5.455580 42 H 11.095092 12.212094 13.878780 11.571647 9.507900 43 H 9.719337 11.123950 13.085591 11.529266 9.238701 44 H 5.985889 7.000250 8.945412 8.242325 6.075939 45 H 4.836305 5.447297 7.241118 6.598873 4.561259 46 H 5.816813 6.899301 8.475908 6.380914 4.040824 47 H 5.393065 7.007510 8.908485 7.556064 5.157854 48 H 6.714319 8.125918 9.936875 8.085906 5.700340 41 42 43 44 45 41 H 0.000000 42 H 4.287881 0.000000 43 H 4.950479 2.518511 0.000000 44 H 4.475526 5.984454 4.538680 0.000000 45 H 4.538504 7.176774 6.087474 1.771966 0.000000 46 H 3.518046 6.435920 6.082640 4.762084 4.411299 47 H 4.911937 6.909393 6.005917 4.907010 4.853000 48 H 3.563981 5.172130 4.573724 4.424127 4.756228 46 47 48 46 H 0.000000 47 H 1.775965 0.000000 48 H 1.774627 1.771170 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319152 0.0729743 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4800871186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4376309253 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000084 -0.000009 0.000006 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3661 3591. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2357 1318. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001644 0.000001516 0.000000658 2 9 -0.000002474 0.000003113 0.000002672 3 9 -0.000002443 -0.000000088 0.000000276 4 8 -0.000003165 -0.000000885 0.000004344 5 7 0.000003207 -0.000006544 0.000006803 6 7 0.000000709 -0.000004060 -0.000000677 7 7 0.000006328 -0.000000246 0.000002297 8 7 -0.000002255 0.000000933 0.000000426 9 7 0.000003469 -0.000005179 0.000002082 10 6 0.000002596 0.000000220 -0.000003387 11 6 -0.000003451 -0.000001198 -0.000002739 12 6 -0.000004391 0.000003432 0.000001432 13 6 0.000003564 0.000003279 -0.000000010 14 6 0.000000650 0.000006444 -0.000001765 15 6 -0.000005252 0.000001138 -0.000000513 16 6 0.000001101 -0.000001216 0.000001977 17 6 0.000002133 -0.000000575 0.000004488 18 6 -0.000002948 0.000002340 -0.000002102 19 6 -0.000003533 -0.000000155 -0.000005206 20 6 -0.000002087 0.000001083 -0.000003440 21 6 -0.000001102 0.000000525 -0.000000044 22 6 0.000002040 -0.000000786 0.000003658 23 6 -0.000001708 -0.000003181 0.000002227 24 6 0.000000217 -0.000003323 -0.000004145 25 6 -0.000000073 0.000000517 -0.000003241 26 6 0.000001389 -0.000000388 -0.000001106 27 6 -0.000004503 -0.000000508 0.000002685 28 6 0.000001589 -0.000000211 -0.000003925 29 6 -0.000000510 0.000001421 -0.000000881 30 6 -0.000001556 0.000001661 0.000001259 31 6 0.000002621 -0.000002244 -0.000002707 32 1 0.000002639 -0.000002120 0.000000128 33 1 0.000000738 0.000001403 -0.000002569 34 1 0.000000805 0.000000025 -0.000002136 35 1 0.000001159 0.000001710 0.000000690 36 1 0.000001066 0.000001440 0.000001047 37 1 0.000000815 -0.000000541 -0.000000698 38 1 0.000002128 -0.000001522 -0.000001549 39 1 -0.000000487 -0.000002167 -0.000001300 40 1 -0.000001098 -0.000000993 0.000000240 41 1 -0.000001793 -0.000000339 -0.000000625 42 1 -0.000001146 0.000001135 0.000000362 43 1 0.000000018 0.000002917 0.000001265 44 1 0.000003530 -0.000001602 0.000001616 45 1 0.000002792 0.000000736 -0.000001677 46 1 -0.000000070 0.000000066 0.000000869 47 1 -0.000001246 0.000002311 0.000000574 48 1 -0.000001654 0.000000706 0.000002369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006803 RMS 0.000002392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005743 RMS 0.000001270 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 DE= 8.83D-10 DEPred=-6.90D-11 R=-1.28D+01 Trust test=-1.28D+01 RLast= 2.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00216 0.00235 0.00341 0.00469 0.00571 Eigenvalues --- 0.00687 0.00811 0.00905 0.01304 0.01519 Eigenvalues --- 0.01545 0.01728 0.01768 0.01802 0.01839 Eigenvalues --- 0.01928 0.01967 0.02050 0.02071 0.02164 Eigenvalues --- 0.02188 0.02210 0.02225 0.02275 0.02315 Eigenvalues --- 0.02389 0.02523 0.02632 0.02721 0.02947 Eigenvalues --- 0.03125 0.03455 0.03625 0.04254 0.04378 Eigenvalues --- 0.04786 0.04919 0.05219 0.05340 0.05371 Eigenvalues --- 0.05578 0.05682 0.06472 0.06534 0.07301 Eigenvalues --- 0.07694 0.08052 0.08587 0.08659 0.11033 Eigenvalues --- 0.11659 0.12357 0.13091 0.13942 0.14289 Eigenvalues --- 0.14445 0.14764 0.14770 0.14924 0.15335 Eigenvalues --- 0.15710 0.15775 0.15928 0.16101 0.16292 Eigenvalues --- 0.17457 0.17917 0.18144 0.18777 0.19224 Eigenvalues --- 0.20097 0.20233 0.21163 0.21270 0.21733 Eigenvalues --- 0.22169 0.22398 0.22800 0.22965 0.23578 Eigenvalues --- 0.24101 0.24568 0.25298 0.26142 0.26630 Eigenvalues --- 0.27141 0.28088 0.28700 0.29448 0.30936 Eigenvalues --- 0.31310 0.31524 0.32425 0.33409 0.33858 Eigenvalues --- 0.34078 0.34372 0.34676 0.34772 0.34932 Eigenvalues --- 0.35310 0.35353 0.35505 0.35549 0.35586 Eigenvalues --- 0.35778 0.35855 0.36073 0.36722 0.37060 Eigenvalues --- 0.37249 0.37394 0.38013 0.39107 0.39864 Eigenvalues --- 0.40079 0.41136 0.42248 0.42788 0.43411 Eigenvalues --- 0.44678 0.44831 0.45363 0.46242 0.46880 Eigenvalues --- 0.47823 0.48706 0.49042 0.49262 0.50102 Eigenvalues --- 0.50722 0.51063 0.52199 0.52741 0.58918 Eigenvalues --- 0.59649 0.65637 1.25451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 223 222 221 220 219 RFO step: Lambda=-8.35853780D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.05483 0.89183 0.02992 0.02312 0.00031 Iteration 1 RMS(Cart)= 0.00003203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24658 0.00000 0.00001 0.00000 0.00001 3.24659 R3 2.55987 0.00000 0.00001 0.00000 0.00001 2.55988 R4 2.54143 0.00000 -0.00001 0.00000 -0.00001 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 -0.00001 0.00000 0.00000 1.84108 R7 2.55558 0.00000 -0.00001 0.00000 -0.00001 2.55558 R8 2.54014 0.00000 0.00000 0.00000 0.00001 2.54015 R9 2.73566 0.00000 0.00000 0.00000 -0.00001 2.73565 R10 2.49453 0.00000 0.00001 0.00000 0.00001 2.49454 R11 2.56897 0.00000 -0.00001 0.00000 -0.00001 2.56897 R12 2.49726 0.00000 0.00001 0.00000 0.00001 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 -0.00001 0.00000 -0.00001 2.60716 R15 2.19180 0.00001 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00001 0.00000 0.00001 2.04181 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06051 0.00000 -0.00001 0.00000 -0.00001 2.06050 R20 2.06041 0.00000 -0.00001 0.00000 -0.00001 2.06040 R21 2.95524 0.00000 -0.00001 0.00000 -0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84682 0.00000 0.00001 0.00000 0.00001 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06363 0.00000 0.00001 0.00000 0.00001 2.06364 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 -0.00001 2.06410 R29 2.58136 0.00000 -0.00001 0.00000 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61840 0.00000 0.00000 0.00000 0.00001 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64398 0.00000 0.00001 0.00000 0.00001 2.64399 R40 2.61939 0.00000 0.00001 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 -0.00001 0.00000 -0.00001 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00001 0.00000 0.00001 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56331 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86066 0.00000 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-0.02216 0.00000 -0.00001 0.00000 -0.00001 -0.02217 D106 3.10873 0.00000 -0.00004 0.00000 -0.00004 3.10870 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00189 0.00000 -0.00004 0.00000 -0.00004 -0.00193 D109 3.13919 0.00000 -0.00001 0.00000 -0.00001 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00239 0.00000 0.00000 0.00000 0.00000 0.00239 D112 -3.13722 0.00000 0.00001 0.00000 0.00002 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00062 0.00000 -0.00001 0.00000 -0.00001 0.00061 D115 -0.00082 0.00000 -0.00001 0.00000 -0.00001 -0.00083 D116 3.14023 0.00000 -0.00002 0.00000 -0.00002 3.14021 D117 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14118 0.00000 -0.00001 0.00000 -0.00002 3.14116 D119 -3.14036 0.00000 0.00001 0.00000 0.00001 -3.14035 D120 0.00014 0.00000 -0.00001 0.00000 -0.00001 0.00013 D121 3.13177 0.00000 0.00000 0.00000 -0.00001 3.13177 D122 0.00069 0.00000 0.00003 0.00000 0.00002 0.00072 D123 -0.00874 0.00000 0.00001 0.00000 0.00001 -0.00873 D124 -3.13982 0.00000 0.00004 0.00000 0.00004 -3.13978 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.073200D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992911 7.927609 6.677154 2 9 0 -2.007181 10.812289 2.835674 3 9 0 2.411857 9.469690 -0.000256 4 8 0 1.072975 8.393445 4.471024 5 7 0 1.117297 11.169547 5.084522 6 7 0 2.151597 10.906379 5.915080 7 7 0 2.699985 12.550445 4.462616 8 7 0 -0.511367 7.358187 6.486193 9 7 0 3.789798 4.282050 11.978686 10 6 0 3.071522 11.759000 5.503603 11 6 0 1.464420 12.145019 4.227314 12 6 0 -0.104901 10.396105 5.145254 13 6 0 -0.064512 9.169010 4.193341 14 6 0 -1.365198 8.319387 4.372092 15 6 0 -1.373710 7.104178 3.433473 16 6 0 -1.499361 7.859257 5.800293 17 6 0 -2.209264 7.235630 8.040479 18 6 0 -0.890935 7.007116 7.765296 19 6 0 2.997877 4.744394 11.268501 20 6 0 0.109706 6.429041 8.681387 21 6 0 -0.108381 6.398541 10.064208 22 6 0 0.832842 5.843731 10.916367 23 6 0 2.017543 5.316302 10.389659 24 6 0 2.251318 5.349044 9.010578 25 6 0 1.300637 5.902682 8.167356 26 6 0 0.062355 9.652419 2.751274 27 6 0 1.187876 9.325571 1.997018 28 6 0 1.313107 9.799846 0.701462 29 6 0 0.352735 10.600419 0.105763 30 6 0 -0.775801 10.932658 0.846857 31 6 0 -0.899416 10.457765 2.141271 32 1 0 4.042504 11.816275 5.974895 33 1 0 0.795171 12.524379 3.468615 34 1 0 0.904879 7.946712 5.320347 35 1 0 -2.219824 8.956949 4.135778 36 1 0 -2.757777 7.021995 8.945694 37 1 0 -1.011565 6.825669 10.485803 38 1 0 0.658260 5.825590 11.985923 39 1 0 3.170056 4.940569 8.605504 40 1 0 1.475469 5.924356 7.098205 41 1 0 1.961235 8.705594 2.430006 42 1 0 0.485215 10.954000 -0.909455 43 1 0 -1.559167 11.555917 0.432596 44 1 0 -0.946175 11.045187 4.900592 45 1 0 -0.210390 10.061380 6.177542 46 1 0 -0.494484 6.482334 3.614589 47 1 0 -2.270273 6.502755 3.599888 48 1 0 -1.365011 7.426588 2.389899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904081 0.000000 3 F 8.727962 5.419683 0.000000 4 O 4.649241 4.244118 4.789911 0.000000 5 N 5.471786 3.866176 5.515466 2.843429 0.000000 6 N 5.993312 5.175619 6.092865 3.092501 1.352354 7 N 7.660538 5.274992 5.430589 4.464065 2.190558 8 N 2.553187 5.243526 7.421435 2.764562 4.375351 9 N 9.348876 12.642929 13.126514 8.980517 10.104918 10 C 7.268708 5.814407 5.997379 4.048132 2.083765 11 C 6.607273 3.970497 5.091892 3.779806 1.344189 12 C 4.096436 3.020933 5.802463 2.419220 1.447643 13 C 4.035582 2.884023 4.879453 1.404452 2.488579 14 C 2.848904 2.997879 5.891244 2.441302 3.846265 15 C 3.717704 3.809033 5.631754 2.953809 5.045622 16 C 1.733277 4.215120 7.178961 2.944355 4.279865 17 C 1.718019 6.318490 9.539349 4.985442 5.939645 18 C 2.539618 6.326651 8.790705 4.078122 5.342787 19 C 8.191634 11.531805 12.233427 7.951510 9.113769 20 C 3.986086 7.606999 9.482424 4.744884 6.035319 21 C 4.704327 8.679764 10.820212 6.054663 7.004431 22 C 6.078640 9.902015 11.610922 6.935499 7.902889 23 C 6.760641 10.171871 11.196270 6.737304 7.950812 24 C 6.292519 9.279617 9.909622 5.591459 7.111833 25 C 4.975498 7.966977 8.981550 4.463026 6.105518 26 C 5.265184 2.373900 3.622770 2.358794 2.976345 27 C 6.429382 3.622439 2.346913 2.646275 3.596931 28 C 7.599734 4.074827 1.344865 4.030537 4.596264 29 C 7.843497 3.614763 2.351546 4.944187 5.069172 30 C 6.923746 2.342259 3.608190 4.795848 4.647337 31 C 5.599879 1.354631 4.065336 3.685037 3.638200 32 H 8.069198 6.889222 6.623284 4.774463 3.125357 33 H 6.765691 3.344405 4.896719 4.259884 2.133187 34 H 4.127234 4.781759 5.735787 0.974256 3.238425 35 H 2.848823 2.275472 6.230742 3.357447 4.114861 36 H 2.453914 7.229250 10.618207 6.047991 6.864913 37 H 4.432359 8.683827 11.343196 6.555974 7.250873 38 H 6.777356 10.756337 12.650022 7.952331 8.740591 39 H 7.114991 9.724804 9.754328 5.780487 7.443877 40 H 4.914949 7.361379 7.989641 3.627737 5.629852 41 H 6.571688 4.511214 2.587098 2.247709 3.718838 42 H 8.877671 4.500901 2.596492 5.987609 6.031066 43 H 7.363067 2.555090 4.506521 5.765267 5.380814 44 H 4.130931 2.333208 6.146289 3.360540 2.075382 45 H 3.541893 3.867868 6.737319 2.709472 2.045845 46 H 4.208356 4.652254 5.517084 2.615866 5.169963 47 H 3.467273 4.384668 6.609544 3.938387 5.954722 48 H 4.613202 3.474776 4.914452 3.348084 5.237613 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472943 6.431733 0.000000 9 N 9.128678 11.226992 7.624312 0.000000 10 C 1.320052 1.359440 5.759317 9.917026 0.000000 11 C 2.203405 1.321499 5.649781 11.283503 2.088229 12 C 2.438196 3.602022 3.345486 9.962236 3.474991 13 C 3.300603 4.375963 2.955660 9.967431 4.273119 14 C 4.630463 5.868199 2.474339 10.036650 5.726756 15 C 5.748295 6.878658 3.182335 10.375302 6.761131 16 C 4.756851 6.436702 1.302944 8.885053 6.015729 17 C 6.083488 8.071498 2.305141 7.760275 7.401575 18 C 5.280583 7.384504 1.379647 6.862063 6.587619 19 C 8.206423 10.360658 6.482067 1.159855 9.079878 20 C 5.645205 7.872684 2.463315 5.387470 6.875983 21 C 6.530189 8.781268 3.726326 4.831207 7.723045 22 C 7.237569 9.493004 4.871029 3.508698 8.324669 23 C 7.161620 9.377014 5.079541 2.595298 8.154311 24 C 6.362077 8.529093 4.247541 3.509283 7.352492 25 C 5.552825 7.737959 2.868478 4.832040 6.672936 26 C 3.993372 4.276019 4.420665 11.308397 4.589998 27 C 4.333466 4.331912 5.187554 11.482195 4.665387 28 C 5.395303 4.861637 6.538617 12.796713 5.476392 29 C 6.089144 5.319244 7.208927 13.881696 6.153925 30 C 5.852968 5.269918 6.681981 13.747469 6.096722 31 C 4.873559 4.766933 5.351291 12.526090 5.363473 32 H 2.099289 2.151360 6.393256 9.637111 1.080835 33 H 3.231564 2.148728 6.123917 12.219864 3.147817 34 H 3.266136 5.015223 1.926477 8.129329 4.388788 35 H 5.106419 6.101193 3.316521 10.930757 6.141724 36 H 6.955215 8.969331 3.347913 7.718619 8.262441 37 H 6.895600 9.100958 4.065791 5.634872 8.113672 38 H 8.056030 10.295264 5.827857 3.491289 9.113159 39 H 6.623182 8.677251 4.887662 3.492289 7.491496 40 H 5.165026 7.235387 2.525460 5.645564 6.255655 41 H 4.126189 4.411364 4.937805 10.681230 4.472474 42 H 7.025196 6.026026 8.283638 14.884199 6.961632 43 H 6.652015 5.947312 7.440757 14.657175 6.870199 44 H 3.262614 3.968892 4.036974 10.875150 4.124929 45 H 2.522280 4.196034 2.737353 9.113475 3.755936 46 H 5.645014 6.909830 3.002251 9.651655 6.642890 47 H 6.656196 7.875424 3.486584 10.576400 7.732206 48 H 6.074733 6.861068 4.184855 11.331593 6.938860 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345955 1.553554 0.000000 14 C 4.760583 2.549291 1.563839 0.000000 15 C 5.839112 3.921333 2.560259 1.535516 0.000000 16 C 5.442978 2.968028 2.521217 1.506478 2.487523 17 C 7.220684 4.774858 4.810237 3.917147 4.684008 18 C 6.668063 4.355194 4.256245 3.668898 4.359723 19 C 10.329524 8.891751 8.888945 8.909403 9.277231 20 C 7.372003 5.318636 5.261211 4.931407 5.495174 21 C 8.340566 6.338505 6.491879 6.137542 6.787166 22 C 9.211328 7.410076 7.553926 7.334016 7.902614 23 C 9.214761 7.603483 7.587666 7.528119 7.942646 24 C 8.347700 6.779773 6.569701 6.589209 6.879347 25 C 7.383598 5.594595 5.322154 5.229834 5.568247 26 C 3.218312 2.512406 1.526217 2.538096 3.003533 27 C 3.605549 3.567731 2.533145 3.629266 3.682351 28 C 4.237259 4.702505 3.806443 4.778974 4.685028 29 C 4.539693 5.064350 4.351014 5.133806 5.126204 30 C 4.232717 4.383401 3.849070 4.427624 4.658898 31 C 3.575769 3.107889 2.562996 3.125088 3.625091 32 H 3.131873 4.461632 5.200916 6.636297 7.615645 33 H 1.080477 2.854960 3.538755 4.813047 5.838138 34 H 4.374195 2.655153 1.924545 2.488237 3.076057 35 H 4.872968 2.750111 2.166484 1.092115 2.154507 36 H 8.144656 5.732862 5.869259 4.953820 5.683922 37 H 8.578734 6.487798 6.781094 6.303468 7.067112 38 H 10.038979 8.262372 8.510299 8.263403 8.883023 39 H 8.601270 7.243035 6.914429 7.064469 7.216434 40 H 6.851188 5.129145 4.619259 4.608389 4.789578 41 H 3.912388 3.807796 2.725391 3.871176 3.833188 42 H 5.363186 6.108927 5.433868 6.185463 6.094075 43 H 4.887638 5.066478 4.698354 5.102194 5.371931 44 H 2.733844 1.090371 2.190336 2.808002 4.226911 45 H 3.309068 1.090316 2.180518 2.761842 4.198603 46 H 6.023183 4.220464 2.781736 2.169497 1.092030 47 H 6.795346 4.715417 3.510909 2.171545 1.092350 48 H 5.800462 4.242392 2.824842 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734910 6.613676 5.702212 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716936 3.034783 2.503548 3.719592 1.400245 22 C 5.972917 4.411636 3.775464 2.453552 2.420878 23 C 6.316449 5.202727 4.266777 1.435443 2.792172 24 C 5.538474 4.939341 3.764796 2.453808 2.421004 25 C 4.155859 3.756628 2.486849 3.720129 1.399857 26 C 3.866640 6.243141 5.748635 10.259102 6.749715 27 C 4.882235 7.240983 6.555129 10.498747 7.364315 28 C 6.137910 8.534838 7.909165 11.834626 8.745839 29 C 6.585735 8.991405 8.551432 12.880083 9.539433 30 C 5.874168 8.214074 7.955371 12.694326 9.080008 31 C 4.527761 6.848249 6.598235 11.451544 7.747391 32 H 6.811809 8.020819 7.118453 8.895224 7.198215 33 H 5.697803 7.609167 7.193372 11.234692 8.049596 34 H 2.453236 4.195550 3.175778 7.072201 3.772561 35 H 2.120048 4.267286 4.329109 9.790085 5.699086 36 H 3.489723 1.079778 2.208768 6.611388 2.940053 37 H 4.822889 2.753573 2.729219 4.584752 2.161129 38 H 6.859530 5.077149 4.648624 2.675348 3.403678 39 H 6.179920 5.875682 4.633381 2.675758 3.403976 40 H 3.778628 4.023006 2.686494 4.593627 2.150926 41 H 4.904166 7.143616 6.283710 9.740879 6.905839 42 H 7.650928 10.059215 9.629278 13.898752 10.611339 43 H 6.517748 8.773106 8.654861 13.586035 9.854570 44 H 3.356430 5.095783 4.951323 9.788045 6.059546 45 H 2.579361 3.930761 3.508935 8.030018 4.423300 46 H 2.771822 4.805874 4.202492 8.590658 5.102972 47 H 2.697440 4.501074 4.416737 9.468519 5.611716 48 H 3.440354 5.716492 5.412540 10.249806 6.538555 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414384 2.789152 2.407577 1.386121 0.000000 26 C 8.005990 9.042594 8.998312 7.905029 6.702822 27 C 8.679132 9.581443 9.338041 8.132262 7.057050 28 C 10.062331 10.964752 10.698578 9.472659 8.421853 29 C 10.818458 11.820565 11.681267 10.510817 9.378514 30 C 10.293844 11.396488 11.419777 10.343429 9.121510 31 C 8.937336 10.064410 10.147868 9.122146 7.867828 32 H 7.956391 8.389956 8.114201 7.365378 6.877158 33 H 9.046775 10.005073 10.067344 9.182545 8.135141 34 H 5.091930 5.978559 5.818506 4.709414 3.527059 35 H 6.793373 8.061469 8.385739 7.534703 6.162452 36 H 2.942630 4.261972 5.272391 5.281478 4.281284 37 H 1.084400 2.133407 3.385695 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083982 2.147641 40 H 3.395674 3.872704 3.390759 2.142451 1.083569 41 H 8.239347 9.026730 8.651390 7.392868 6.419493 42 H 11.896464 12.887427 12.720128 11.530035 10.419656 43 H 11.021400 12.176216 12.282865 11.252859 9.998203 44 H 6.996867 8.149209 8.469570 7.717641 6.493479 45 H 5.341625 6.429102 6.724684 6.024301 4.851528 46 H 6.461709 7.448864 7.319255 6.159584 4.928098 47 H 6.817042 7.974616 8.117514 7.145026 5.828657 48 H 7.844170 8.946320 8.938185 7.824794 6.542704 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443014 2.785970 2.380743 1.390395 0.000000 31 C 1.394880 2.378963 2.720508 2.394060 1.384308 32 H 5.560179 5.493270 6.270941 7.038424 7.091799 33 H 3.049549 3.542907 3.917713 3.899506 3.446033 34 H 3.196783 3.609135 4.993481 5.876981 5.634950 35 H 2.758419 4.040124 4.998660 5.055698 4.099467 36 H 7.296788 8.316173 9.604993 10.031190 9.209379 37 H 8.304623 9.118472 10.487285 11.129029 10.480087 38 H 10.013914 10.597575 11.981761 12.807441 12.337644 39 H 8.132119 8.174923 9.462279 10.593243 10.567475 40 H 5.898403 6.137840 7.480916 8.486480 8.320496 41 H 2.146027 1.081634 2.146001 3.402901 3.867497 42 H 3.908178 3.404864 2.147681 1.083161 2.162233 43 H 3.410118 3.868864 3.377282 2.162213 1.083387 44 H 2.752545 3.992743 4.928277 4.987521 4.058873 45 H 3.461352 4.469155 5.690070 6.121616 5.430932 46 H 3.332390 3.678433 4.770700 5.476154 5.248320 47 H 4.010197 4.743024 5.666770 5.989986 5.425556 48 H 2.668762 3.205889 3.956702 4.270964 3.875652 31 32 33 34 35 31 C 0.000000 32 H 6.400375 0.000000 33 H 2.984018 4.162694 0.000000 34 H 4.434794 5.024603 4.939228 0.000000 35 H 2.823825 7.125647 4.718247 3.491067 0.000000 36 H 7.845903 8.834850 8.538035 5.235770 5.212362 37 H 9.101424 8.414158 9.218488 5.622405 6.806251 38 H 10.990932 9.136404 10.836838 6.999278 8.928244 39 H 9.422653 7.413272 9.462657 4.996017 8.072209 40 H 7.124821 6.524278 7.562872 2.752504 5.623858 41 H 3.367016 5.155023 4.125716 3.169520 4.522620 42 H 3.386795 7.796929 4.661509 6.930392 6.062989 43 H 2.135598 7.884389 3.962100 6.556523 4.572162 44 H 2.821543 5.160971 2.696452 3.633613 2.562783 45 H 4.113802 4.605197 3.796815 2.539769 3.070243 46 H 4.258954 7.389603 6.179873 2.648062 3.061398 47 H 4.432710 8.586344 6.758264 3.889290 2.512527 48 H 3.076789 7.833439 5.640699 3.743054 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.726911 2.457404 0.000000 39 H 6.291841 4.957326 4.303442 0.000000 40 H 4.747462 4.298084 4.956549 2.472128 0.000000 41 H 8.219353 8.790195 10.065173 7.333038 5.455578 42 H 11.095117 12.212100 13.878808 11.571698 9.507920 43 H 9.719360 11.123943 13.085603 11.529303 9.238714 44 H 5.985885 7.000228 8.945408 8.242336 6.075918 45 H 4.836289 5.447276 7.241116 6.598873 4.561218 46 H 5.816735 6.899191 8.475811 6.380841 4.040747 47 H 5.393042 7.007456 8.908447 7.556044 5.157843 48 H 6.714308 8.125865 9.936825 8.085844 5.700278 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518512 0.000000 44 H 4.475547 5.984466 4.538677 0.000000 45 H 4.538517 7.176780 6.087467 1.771965 0.000000 46 H 3.518050 6.436038 6.082752 4.762085 4.411236 47 H 4.911901 6.909448 6.005985 4.907010 4.852960 48 H 3.563899 5.172206 4.573849 4.424168 4.756208 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319165 0.0729740 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4795640972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4371079457 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000042 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3664 3567. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2932 913. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000060 0.000001957 0.000001176 2 9 0.000000462 0.000001885 0.000001175 3 9 -0.000001550 -0.000000617 -0.000000697 4 8 -0.000000280 -0.000000551 -0.000000472 5 7 0.000001761 -0.000000149 0.000000094 6 7 0.000001737 -0.000000844 -0.000000420 7 7 0.000002047 -0.000001267 -0.000000381 8 7 -0.000000255 0.000000343 0.000000333 9 7 -0.000000280 -0.000003036 -0.000002196 10 6 0.000002041 -0.000002087 -0.000000547 11 6 0.000002000 -0.000000586 0.000000067 12 6 0.000000893 0.000000247 0.000000574 13 6 -0.000000053 0.000000153 0.000000257 14 6 -0.000000721 0.000001187 0.000000742 15 6 -0.000001680 0.000001432 0.000000510 16 6 -0.000000255 0.000001137 0.000000559 17 6 0.000000134 0.000001389 0.000000785 18 6 -0.000000011 0.000000321 0.000000039 19 6 0.000000224 -0.000002621 -0.000001238 20 6 0.000000087 -0.000000438 -0.000000196 21 6 0.000000464 -0.000000314 0.000000034 22 6 0.000000307 -0.000001092 -0.000000632 23 6 -0.000000145 -0.000001737 -0.000001366 24 6 -0.000000373 -0.000001726 -0.000001071 25 6 -0.000000642 -0.000000972 -0.000000848 26 6 -0.000000392 0.000000669 0.000000466 27 6 -0.000000547 -0.000000056 -0.000000520 28 6 -0.000001173 0.000000121 0.000000041 29 6 -0.000000852 0.000000834 0.000000321 30 6 -0.000000250 0.000001366 0.000000611 31 6 -0.000000396 0.000001414 0.000000772 32 1 0.000002259 -0.000002361 -0.000001043 33 1 0.000001712 -0.000000047 0.000000433 34 1 -0.000000499 -0.000000233 -0.000000319 35 1 -0.000000328 0.000001792 0.000001124 36 1 0.000000420 0.000001493 0.000001055 37 1 0.000000972 0.000000107 0.000000278 38 1 0.000000858 -0.000001126 -0.000000465 39 1 -0.000001061 -0.000002222 -0.000001624 40 1 -0.000001009 -0.000000986 -0.000000810 41 1 -0.000001040 -0.000000615 -0.000000612 42 1 -0.000001030 0.000000765 0.000000329 43 1 -0.000000062 0.000001832 0.000001161 44 1 0.000001211 0.000000931 0.000000823 45 1 0.000001169 0.000000230 0.000000443 46 1 -0.000001931 0.000000684 0.000000039 47 1 -0.000002048 0.000001878 0.000000717 48 1 -0.000001957 0.000001513 0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003036 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000478 RMS 0.000000084 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 DE= -9.47D-10 DEPred=-1.07D-09 R= 8.82D-01 Trust test= 8.82D-01 RLast= 2.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00034 0.00089 0.00225 0.00395 0.00468 Eigenvalues --- 0.00623 0.00807 0.00813 0.01241 0.01319 Eigenvalues --- 0.01400 0.01674 0.01709 0.01834 0.01908 Eigenvalues --- 0.01928 0.01951 0.02024 0.02038 0.02136 Eigenvalues --- 0.02150 0.02177 0.02209 0.02242 0.02269 Eigenvalues --- 0.02389 0.02495 0.02576 0.02655 0.02844 Eigenvalues --- 0.03000 0.03406 0.03510 0.03701 0.04342 Eigenvalues --- 0.04487 0.04541 0.04927 0.05041 0.05334 Eigenvalues --- 0.05432 0.05625 0.05947 0.06664 0.07117 Eigenvalues --- 0.07595 0.08203 0.08517 0.09060 0.10814 Eigenvalues --- 0.11520 0.11995 0.12954 0.13429 0.13774 Eigenvalues --- 0.14195 0.14445 0.14695 0.14909 0.15037 Eigenvalues --- 0.15428 0.15700 0.15904 0.15957 0.16181 Eigenvalues --- 0.16747 0.17801 0.18204 0.18542 0.19417 Eigenvalues --- 0.20043 0.20601 0.21128 0.21524 0.21652 Eigenvalues --- 0.22077 0.22446 0.22591 0.23018 0.23718 Eigenvalues --- 0.23959 0.24480 0.25420 0.25955 0.26617 Eigenvalues --- 0.27295 0.27822 0.29109 0.29982 0.30524 Eigenvalues --- 0.30825 0.31308 0.31844 0.32936 0.33297 Eigenvalues --- 0.33884 0.34246 0.34359 0.34611 0.34698 Eigenvalues --- 0.34991 0.35312 0.35413 0.35497 0.35547 Eigenvalues --- 0.35615 0.35762 0.35921 0.36172 0.36564 Eigenvalues --- 0.36840 0.37222 0.37650 0.38313 0.38863 Eigenvalues --- 0.40020 0.40734 0.42094 0.42669 0.43461 Eigenvalues --- 0.44322 0.44970 0.45332 0.46202 0.47697 Eigenvalues --- 0.47945 0.48141 0.48870 0.49721 0.50230 Eigenvalues --- 0.50920 0.51780 0.54193 0.56854 0.59337 Eigenvalues --- 0.61144 0.65294 1.25502 En-DIIS/RFO-DIIS IScMMF= 0 using points: 224 223 222 221 220 RFO step: Lambda=-4.59756545D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.67787 0.03294 0.20400 0.05266 0.03252 Iteration 1 RMS(Cart)= 0.00009236 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 3.27542 0.00000 0.00000 0.00000 -0.00001 3.27541 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84107 R7 2.55558 0.00000 0.00000 0.00001 0.00001 2.55559 R8 2.54015 0.00000 0.00000 0.00001 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00001 0.00001 2.73566 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 -0.00001 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00002 0.00002 2.95525 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90171 0.00000 0.00000 0.00000 -0.00001 2.90170 R24 2.84683 0.00000 0.00000 0.00000 -0.00001 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00001 0.00001 2.58136 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00001 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 -0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00001 0.00001 2.63381 R44 2.63594 0.00000 0.00000 0.00001 0.00001 2.63595 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 -0.00001 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04687 R50 2.61596 0.00000 0.00000 0.00001 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 -0.00001 -0.00001 1.86067 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78571 0.00000 0.00000 0.00001 0.00001 1.78572 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00001 0.00001 1.90069 A17 1.86025 0.00000 0.00000 -0.00001 -0.00001 1.86023 A18 1.93132 0.00000 0.00000 -0.00001 -0.00001 1.93131 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91355 0.00000 0.00000 0.00001 0.00001 1.91356 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91502 0.00000 0.00000 -0.00001 0.00000 1.91502 A25 1.90809 0.00000 0.00000 0.00000 -0.00001 1.90808 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.88994 0.00000 0.00000 -0.00001 0.00000 1.88994 A33 1.92283 0.00000 0.00000 -0.00001 -0.00001 1.92283 A34 1.92533 0.00000 0.00000 0.00001 0.00001 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 0.00000 0.00000 0.00000 0.00000 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00001 0.00001 2.10028 A53 2.07645 0.00000 0.00000 -0.00001 -0.00001 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 -0.00001 -0.00001 2.09184 A58 2.09287 0.00000 0.00000 0.00001 0.00001 2.09288 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08789 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09959 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09158 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00001 0.00001 2.13977 A68 2.04378 0.00000 0.00000 -0.00001 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08326 A81 2.08377 0.00000 0.00000 0.00000 0.00001 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05168 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00000 -0.00002 -0.00002 3.14146 A85 3.14191 0.00000 0.00000 -0.00002 -0.00002 3.14189 D1 0.00025 0.00000 0.00000 -0.00002 -0.00002 0.00023 D2 3.12763 0.00000 0.00000 0.00001 0.00000 3.12763 D3 0.00807 0.00000 0.00000 0.00002 0.00002 0.00809 D4 -3.11308 0.00000 0.00000 0.00002 0.00001 -3.11306 D5 1.26405 0.00000 0.00000 0.00002 0.00002 1.26407 D6 -0.84942 0.00000 0.00000 0.00002 0.00002 -0.84939 D7 -2.95043 0.00000 0.00000 0.00002 0.00002 -2.95041 D8 0.00509 0.00000 0.00000 0.00002 0.00002 0.00511 D9 3.08665 0.00000 0.00000 0.00001 0.00001 3.08666 D10 -0.00610 0.00000 0.00000 -0.00003 -0.00003 -0.00613 D11 -3.14019 0.00000 0.00000 -0.00001 -0.00001 -3.14021 D12 -3.08129 0.00000 0.00000 -0.00002 -0.00002 -3.08131 D13 0.06780 0.00000 0.00000 -0.00001 -0.00001 0.06780 D14 -1.58284 0.00000 0.00001 -0.00012 -0.00011 -1.58295 D15 2.55871 0.00000 0.00001 -0.00012 -0.00011 2.55860 D16 0.51499 0.00000 0.00001 -0.00012 -0.00011 0.51488 D17 1.48571 0.00000 0.00000 -0.00013 -0.00012 1.48559 D18 -0.65592 0.00000 0.00001 -0.00013 -0.00012 -0.65604 D19 -2.69964 0.00000 0.00001 -0.00013 -0.00012 -2.69976 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 -0.00001 -0.00001 3.13198 D22 -0.00086 0.00000 0.00000 -0.00001 -0.00001 -0.00088 D23 -3.13535 0.00000 0.00000 0.00000 0.00000 -3.13535 D24 0.00414 0.00000 0.00000 0.00002 0.00002 0.00416 D25 3.13788 0.00000 0.00000 0.00001 0.00001 3.13789 D26 -0.00852 0.00000 0.00000 0.00002 0.00002 -0.00850 D27 -3.13584 0.00000 0.00000 -0.00001 -0.00001 -3.13585 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13631 0.00000 0.00000 -0.00002 -0.00002 -3.13632 D30 0.95245 0.00000 0.00000 -0.00005 -0.00005 0.95240 D31 3.07461 0.00000 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-3.13854 D50 2.04341 0.00000 0.00000 -0.00003 -0.00003 2.04338 D51 -1.06627 0.00000 0.00000 -0.00002 -0.00002 -1.06629 D52 -2.13107 0.00000 0.00000 -0.00003 -0.00003 -2.13111 D53 1.04244 0.00000 0.00000 -0.00003 -0.00003 1.04241 D54 1.00701 0.00000 0.00001 -0.00001 0.00000 1.00701 D55 3.10349 0.00000 0.00001 -0.00001 0.00000 3.10349 D56 -1.08917 0.00000 0.00001 -0.00001 0.00001 -1.08916 D57 -1.13158 0.00000 0.00002 0.00000 0.00001 -1.13157 D58 0.96490 0.00000 0.00002 -0.00001 0.00001 0.96491 D59 3.05543 0.00000 0.00002 0.00000 0.00001 3.05544 D60 3.08497 0.00000 0.00002 0.00000 0.00002 3.08499 D61 -1.10173 0.00000 0.00002 0.00000 0.00002 -1.10172 D62 0.98880 0.00000 0.00002 0.00001 0.00002 0.98882 D63 2.36968 0.00000 0.00000 -0.00009 -0.00009 2.36959 D64 -0.78749 0.00000 0.00000 -0.00006 -0.00006 -0.78755 D65 -1.76458 0.00000 0.00000 -0.00010 -0.00010 -1.76468 D66 1.36144 0.00000 0.00000 -0.00007 -0.00007 1.36137 D67 0.30965 0.00000 0.00000 -0.00010 -0.00010 0.30955 D68 -2.84752 0.00000 0.00000 -0.00007 -0.00007 -2.84759 D69 -0.01466 0.00000 0.00000 -0.00001 -0.00001 -0.01467 D70 3.13764 0.00000 0.00000 0.00001 0.00000 3.13764 D71 3.10443 0.00000 0.00000 -0.00001 -0.00001 3.10442 D72 -0.02645 0.00000 0.00000 0.00001 0.00001 -0.02644 D73 2.83197 0.00000 -0.00001 0.00009 0.00008 2.83205 D74 -0.30742 0.00000 -0.00001 0.00007 0.00006 -0.30735 D75 -0.32082 0.00000 -0.00001 0.00007 0.00006 -0.32076 D76 2.82298 0.00000 0.00000 0.00005 0.00005 2.82303 D77 3.13257 0.00000 0.00000 -0.00001 -0.00001 3.13256 D78 -0.02757 0.00000 0.00000 -0.00001 -0.00001 -0.02758 D79 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11183 0.00000 0.00000 0.00001 0.00001 3.11183 D81 -3.13621 0.00000 0.00000 0.00001 0.00001 -3.13620 D82 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D83 0.00755 0.00000 0.00000 0.00000 0.00000 0.00754 D84 -3.14054 0.00000 0.00000 -0.00001 -0.00001 -3.14056 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13920 0.00000 0.00000 0.00001 0.00001 3.13921 D87 -3.11601 0.00000 0.00000 -0.00001 0.00000 -3.11602 D88 0.01591 0.00000 0.00000 0.00000 0.00001 0.01592 D89 3.13799 0.00000 0.00000 -0.00001 -0.00001 3.13798 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 -0.00002 -0.00002 0.00603 D92 -3.13153 0.00000 0.00000 -0.00002 -0.00001 -3.13155 D93 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14072 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13509 0.00000 0.00000 0.00001 0.00001 -3.13508 D99 3.13841 0.00000 0.00000 0.00001 0.00001 3.13842 D100 0.00334 0.00000 0.00000 0.00002 0.00002 0.00336 D101 -3.10964 0.00000 0.00000 -0.00001 0.00000 -3.10964 D102 0.02718 0.00000 0.00000 -0.00001 -0.00001 0.02717 D103 0.00175 0.00000 0.00000 -0.00001 -0.00001 0.00174 D104 3.13857 0.00000 0.00000 -0.00002 -0.00002 3.13855 D105 -0.02217 0.00000 0.00000 0.00001 0.00001 -0.02216 D106 3.10870 0.00000 0.00000 0.00000 0.00000 3.10870 D107 -3.13280 0.00000 0.00000 0.00002 0.00002 -3.13278 D108 -0.00193 0.00000 0.00000 0.00001 0.00001 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00239 0.00000 0.00000 0.00001 0.00001 0.00240 D112 -3.13721 0.00000 0.00000 0.00001 0.00001 -3.13720 D113 -3.14043 0.00000 0.00000 0.00001 0.00001 -3.14042 D114 0.00061 0.00000 0.00000 -0.00001 -0.00001 0.00061 D115 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00082 D116 3.14021 0.00000 0.00000 -0.00001 -0.00001 3.14020 D117 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14034 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13177 0.00000 0.00000 -0.00001 -0.00001 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 -0.00001 -0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000432 0.000006 NO RMS Displacement 0.000092 0.000004 NO Predicted change in Energy=-6.886414D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992867 7.927762 6.677219 2 9 0 -2.007247 10.812229 2.835596 3 9 0 2.411884 9.469742 -0.000242 4 8 0 1.072982 8.393498 4.471031 5 7 0 1.117279 11.169587 5.084517 6 7 0 2.151501 10.906514 5.915211 7 7 0 2.700034 12.550413 4.462620 8 7 0 -0.511360 7.358195 6.486205 9 7 0 3.789760 4.281906 11.978657 10 6 0 3.071467 11.759090 5.503733 11 6 0 1.464500 12.144949 4.227221 12 6 0 -0.104935 10.396154 5.145218 13 6 0 -0.064519 9.169037 4.193335 14 6 0 -1.365196 8.319391 4.372108 15 6 0 -1.373677 7.104157 3.433526 16 6 0 -1.499349 7.859294 5.800317 17 6 0 -2.209225 7.235759 8.040535 18 6 0 -0.890912 7.007173 7.765325 19 6 0 2.997858 4.744261 11.268456 20 6 0 0.109724 6.429054 8.681397 21 6 0 -0.108363 6.398510 10.064216 22 6 0 0.832847 5.843648 10.916355 23 6 0 2.017537 5.316212 10.389623 24 6 0 2.251312 5.348993 9.010540 25 6 0 1.300643 5.902683 8.167343 26 6 0 0.062339 9.652425 2.751256 27 6 0 1.187889 9.325614 1.997019 28 6 0 1.313110 9.799862 0.701454 29 6 0 0.352709 10.600375 0.105720 30 6 0 -0.775846 10.932587 0.846791 31 6 0 -0.899461 10.457721 2.141218 32 1 0 4.042397 11.816429 5.975124 33 1 0 0.795336 12.524213 3.468402 34 1 0 0.904882 7.946770 5.320352 35 1 0 -2.219841 8.956922 4.135782 36 1 0 -2.757725 7.022165 8.945768 37 1 0 -1.011536 6.825638 10.485832 38 1 0 0.658264 5.825461 11.985910 39 1 0 3.170043 4.940516 8.605454 40 1 0 1.475467 5.924380 7.098192 41 1 0 1.961275 8.705691 2.430036 42 1 0 0.485185 10.953940 -0.909502 43 1 0 -1.559232 11.555806 0.432505 44 1 0 -0.946196 11.045229 4.900504 45 1 0 -0.210461 10.061464 6.177516 46 1 0 -0.494438 6.482338 3.614674 47 1 0 -2.270227 6.502717 3.599947 48 1 0 -1.364972 7.426532 2.389941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904046 0.000000 3 F 8.727973 5.419684 0.000000 4 O 4.649226 4.244139 4.789910 0.000000 5 N 5.471693 3.866266 5.515456 2.843412 0.000000 6 N 5.993174 5.175723 6.093004 3.092588 1.352359 7 N 7.660449 5.275130 5.430535 4.464002 2.190560 8 N 2.553188 5.243565 7.421454 2.764583 4.375374 9 N 9.348879 12.643021 13.126546 8.980563 10.105021 10 C 7.268582 5.814537 5.997492 4.048163 2.083773 11 C 6.607214 3.970617 5.091731 3.779698 1.344192 12 C 4.096356 3.020971 5.802446 2.419225 1.447649 13 C 4.035551 2.884047 4.879455 1.404451 2.488584 14 C 2.848898 2.997889 5.891272 2.441309 3.846274 15 C 3.717747 3.809033 5.631805 2.953804 5.045627 16 C 1.733274 4.215135 7.178982 2.944362 4.279854 17 C 1.718020 6.318491 9.539362 4.985439 5.939585 18 C 2.539621 6.326680 8.790718 4.078130 5.342774 19 C 8.191637 11.531888 12.233442 7.951545 9.113862 20 C 3.986092 7.607048 9.482435 4.744901 6.035342 21 C 4.704330 8.679840 10.820232 6.054690 7.004482 22 C 6.078643 9.902101 11.610943 6.935532 7.902965 23 C 6.760642 10.171943 11.196277 6.737329 7.950887 24 C 6.292523 9.279666 9.909619 5.591477 7.111891 25 C 4.975504 7.967014 8.981549 4.463039 6.105548 26 C 5.265162 2.373909 3.622772 2.358797 2.976371 27 C 6.429385 3.622449 2.346910 2.646277 3.596925 28 C 7.599734 4.074828 1.344864 4.030537 4.596275 29 C 7.843489 3.614761 2.351544 4.944192 5.069220 30 C 6.923731 2.342260 3.608186 4.795858 4.647410 31 C 5.599853 1.354632 4.065336 3.685047 3.638269 32 H 8.069052 6.889358 6.623482 4.774534 3.125364 33 H 6.765674 3.344519 4.896377 4.259713 2.133188 34 H 4.127214 4.781775 5.735784 0.974254 3.238407 35 H 2.848796 2.275488 6.230775 3.357458 4.114894 36 H 2.453918 7.229247 10.618220 6.047987 6.864839 37 H 4.432367 8.683919 11.343228 6.556007 7.250927 38 H 6.777361 10.756442 12.650052 7.952372 8.740686 39 H 7.114998 9.724845 9.754317 5.780502 7.443935 40 H 4.914953 7.361392 7.989632 3.627742 5.629865 41 H 6.571701 4.511225 2.587097 2.247707 3.718787 42 H 8.877665 4.500895 2.596492 5.987612 6.031112 43 H 7.363047 2.555087 4.506517 5.765277 5.380900 44 H 4.130881 2.333231 6.146233 3.360536 2.075392 45 H 3.541775 3.867883 6.737323 2.709507 2.045842 46 H 4.208394 4.652259 5.517147 2.615853 5.169949 47 H 3.467357 4.384665 6.609596 3.938387 5.954731 48 H 4.613244 3.474776 4.914501 3.348070 5.237629 6 7 8 9 10 6 N 0.000000 7 N 2.261264 0.000000 8 N 4.472966 6.431724 0.000000 9 N 9.128784 11.227044 7.624317 0.000000 10 C 1.320052 1.359438 5.759321 9.917099 0.000000 11 C 2.203407 1.321498 5.649783 11.283574 2.088232 12 C 2.438208 3.602031 3.345538 9.962357 3.475005 13 C 3.300670 4.375953 2.955685 9.967485 4.273163 14 C 4.630500 5.868206 2.474336 10.036655 5.726787 15 C 5.748352 6.878653 3.182291 10.375232 6.761174 16 C 4.756832 6.436680 1.302945 8.885058 6.015707 17 C 6.083369 8.071422 2.305142 7.760275 7.401459 18 C 5.280535 7.384460 1.379646 6.862065 6.587560 19 C 8.206516 10.360700 6.482066 1.159856 9.079938 20 C 5.645200 7.872663 2.463314 5.387470 6.875954 21 C 6.530186 8.781280 3.726334 4.831196 7.723027 22 C 7.237603 9.493038 4.871034 3.508683 8.324683 23 C 7.161689 9.377037 5.079536 2.595302 8.154346 24 C 6.362158 8.529090 4.247531 3.509304 7.352529 25 C 5.552872 7.737932 2.868466 4.832052 6.672941 26 C 3.993487 4.276042 4.420687 11.308451 4.590100 27 C 4.333592 4.331871 5.187580 11.482239 4.665481 28 C 5.395446 4.861632 6.538637 12.796755 5.476521 29 C 6.089298 5.319320 7.208948 13.881750 6.154089 30 C 5.853112 5.270041 6.682008 13.747536 6.096888 31 C 4.873685 4.767036 5.351318 12.526160 5.363612 32 H 2.099291 2.151357 6.393259 9.637182 1.080834 33 H 3.231565 2.148728 6.123915 12.219928 3.147818 34 H 3.266190 5.015158 1.926493 8.129376 4.388793 35 H 5.106457 6.101244 3.316523 10.930771 6.141773 36 H 6.955066 8.969241 3.347913 7.718613 8.262297 37 H 6.895573 9.100982 4.065809 5.634850 8.113641 38 H 8.056068 10.295324 5.827868 3.491258 9.113184 39 H 6.623290 8.677241 4.887650 3.492322 7.491552 40 H 5.165087 7.235338 2.525438 5.645583 6.255666 41 H 4.126287 4.411241 4.937831 10.681263 4.472514 42 H 7.025351 6.026108 8.283657 14.884250 6.961803 43 H 6.652156 5.947471 7.440783 14.657249 6.870375 44 H 3.262606 3.968919 4.037047 10.875296 4.124936 45 H 2.522256 4.196035 2.737425 9.113632 3.755924 46 H 5.645068 6.909790 3.002183 9.651552 6.642916 47 H 6.656241 7.875426 3.486537 10.576305 7.732241 48 H 6.074815 6.861080 4.184818 11.331522 6.938930 11 12 13 14 15 11 C 0.000000 12 C 2.522723 0.000000 13 C 3.345908 1.553554 0.000000 14 C 4.760575 2.549295 1.563848 0.000000 15 C 5.839075 3.921332 2.560261 1.535513 0.000000 16 C 5.442966 2.968031 2.521222 1.506476 2.487514 17 C 7.220649 4.774830 4.810227 3.917142 4.684014 18 C 6.668049 4.355216 4.256253 3.668894 4.359696 19 C 10.329587 8.891865 8.888990 8.909400 9.277152 20 C 7.372012 5.318695 5.261233 4.931403 5.495124 21 C 8.340622 6.338589 6.491917 6.137549 6.787121 22 C 9.211400 7.410180 7.553971 7.334021 7.902554 23 C 9.214809 7.603584 7.587701 7.528111 7.942567 24 C 8.347708 6.779856 6.569724 6.589192 6.879261 25 C 7.383583 5.594656 5.322169 5.229817 5.568173 26 C 3.218261 2.512403 1.526220 2.538110 3.003550 27 C 3.605409 3.567718 2.533149 3.629295 3.682397 28 C 4.237144 4.702495 3.806446 4.778998 4.685069 29 C 4.539665 5.064354 4.351022 5.133824 5.126230 30 C 4.232763 4.383419 3.849084 4.427639 4.658914 31 C 3.575816 3.107906 2.563010 3.125098 3.625098 32 H 3.131875 4.461646 5.200982 6.636340 7.615713 33 H 1.080476 2.854967 3.538655 4.813015 5.838052 34 H 4.374108 2.655162 1.924538 2.488226 3.076027 35 H 4.873013 2.750123 2.166500 1.092114 2.154506 36 H 8.144617 5.732825 5.869246 4.953817 5.683936 37 H 8.578813 6.487886 6.781141 6.303490 7.067088 38 H 10.039083 8.262492 8.510355 8.263417 8.882968 39 H 8.601259 7.243115 6.914447 7.064447 7.216341 40 H 6.851137 5.129185 4.619259 4.608360 4.789496 41 H 3.912180 3.807768 2.725390 3.871212 3.833251 42 H 5.363160 6.108928 5.433874 6.185480 6.094103 43 H 4.887731 5.066501 4.698369 5.102205 5.371939 44 H 2.733890 1.090368 2.190329 2.808017 4.226916 45 H 3.309086 1.090317 2.180527 2.761835 4.198597 46 H 6.023108 4.220454 2.781732 2.169490 1.092032 47 H 6.795326 4.715422 3.510915 2.171547 1.092350 48 H 5.800428 4.242393 2.824842 2.173978 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431315 0.000000 18 C 2.226558 1.365995 0.000000 19 C 7.734911 6.613679 5.702213 0.000000 20 C 3.596571 2.537519 1.474680 4.227614 0.000000 21 C 4.716944 3.034780 2.503548 3.719589 1.400244 22 C 5.972923 4.411634 3.775464 2.453548 2.420877 23 C 6.316445 5.202729 4.266774 1.435446 2.792168 24 C 5.538465 4.939351 3.764796 2.453817 2.421005 25 C 4.155851 3.756640 2.486851 3.720132 1.399859 26 C 3.866648 6.243137 5.748646 10.259145 6.749736 27 C 4.882256 7.240993 6.555146 10.498778 7.364334 28 C 6.137926 8.534845 7.909178 11.834653 8.745854 29 C 6.585748 8.991409 8.551446 12.880122 9.539454 30 C 5.874182 8.214078 7.955390 12.694382 9.080038 31 C 4.527770 6.848246 6.598252 11.451602 7.747422 32 H 6.811786 8.020676 7.118377 8.895279 7.198169 33 H 5.697796 7.609175 7.193379 11.234750 8.049618 34 H 2.453232 4.195545 3.175784 7.072238 3.772579 35 H 2.120041 4.267272 4.329105 9.790093 5.699088 36 H 3.489721 1.079779 2.208770 6.611388 2.940058 37 H 4.822909 2.753568 2.729224 4.584743 2.161131 38 H 6.859543 5.077147 4.648627 2.675338 3.403679 39 H 6.179910 5.875696 4.633384 2.675770 3.403978 40 H 3.778611 4.023019 2.686495 4.593633 2.150927 41 H 4.904193 7.143632 6.283728 9.740899 6.905855 42 H 7.650940 10.059219 9.629290 13.898788 10.611357 43 H 6.517759 8.773107 8.654880 13.586097 9.854603 44 H 3.356460 5.095792 4.951378 9.788185 6.059636 45 H 2.579354 3.930714 3.508966 8.030170 4.423386 46 H 2.771803 4.805869 4.202445 8.590543 5.102894 47 H 2.697440 4.501099 4.416714 9.468417 5.611660 48 H 3.440350 5.716500 5.412517 10.249726 6.538509 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399687 0.000000 24 C 2.789227 2.426697 1.399141 0.000000 25 C 2.414388 2.789154 2.407574 1.386119 0.000000 26 C 8.006029 9.042639 8.998344 7.905047 6.702833 27 C 8.679164 9.581477 9.338063 8.132273 7.057059 28 C 10.062360 10.964784 10.698596 9.472664 8.421856 29 C 10.818498 11.820609 11.681296 10.510828 9.378521 30 C 10.293897 11.396549 11.419821 10.343452 9.121526 31 C 8.937390 10.064472 10.147915 9.122174 7.867847 32 H 7.956339 8.389939 8.114227 7.365423 6.877168 33 H 9.046860 10.005167 10.067391 9.182535 8.135112 34 H 5.091956 5.978591 5.818534 4.709437 3.527077 35 H 6.793389 8.061486 8.385742 7.534695 6.162440 36 H 2.942616 4.261963 5.272392 5.281492 4.281301 37 H 1.084398 2.133402 3.385691 3.873389 3.401970 38 H 2.146861 1.083863 2.157565 3.408468 3.872992 39 H 3.873201 3.408577 2.157007 1.083982 2.147642 40 H 3.395676 3.872706 3.390756 2.142447 1.083568 41 H 8.239368 9.026752 8.651402 7.392873 6.419500 42 H 11.896501 12.887468 12.720153 11.530042 10.419659 43 H 11.021459 12.176284 12.282915 11.252886 9.998220 44 H 6.996991 8.149350 8.469697 7.717743 6.493559 45 H 5.341732 6.429235 6.724823 6.024428 4.851630 46 H 6.461631 7.448769 7.319139 6.159463 4.927993 47 H 6.816985 7.974539 8.117414 7.144922 5.828573 48 H 7.844131 8.946265 8.938105 7.824704 6.542629 26 27 28 29 30 26 C 0.000000 27 C 1.393751 0.000000 28 C 2.405796 1.385308 0.000000 29 C 2.825204 2.428899 1.384951 0.000000 30 C 2.443022 2.785973 2.380741 1.390391 0.000000 31 C 1.394886 2.378968 2.720509 2.394061 1.384312 32 H 5.560314 5.493423 6.271136 7.038642 7.091999 33 H 3.049384 3.542612 3.917420 3.899320 3.445973 34 H 3.196779 3.609135 4.993478 5.876981 5.634954 35 H 2.758439 4.040157 4.998690 5.055724 4.099493 36 H 7.296781 8.316181 9.605000 10.031193 9.209380 37 H 8.304673 9.118514 10.487327 11.129084 10.480157 38 H 10.013971 10.597619 11.981804 12.807500 12.337722 39 H 8.132131 8.174927 9.462276 10.593245 10.567489 40 H 5.898399 6.137838 7.480907 8.486470 8.320491 41 H 2.146030 1.081635 2.146002 3.402904 3.867501 42 H 3.908182 3.404864 2.147681 1.083159 2.162225 43 H 3.410125 3.868867 3.377280 2.162210 1.083387 44 H 2.752511 3.992697 4.928228 4.987485 4.058855 45 H 3.461356 4.469162 5.690075 6.121624 5.430943 46 H 3.332409 3.678485 4.770749 5.476189 5.248341 47 H 4.010213 4.743068 5.666810 5.990009 5.425568 48 H 2.668776 3.205932 3.956742 4.270991 3.875668 31 32 33 34 35 31 C 0.000000 32 H 6.400537 0.000000 33 H 2.983981 4.162694 0.000000 34 H 4.434797 5.024638 4.939100 0.000000 35 H 2.823843 7.125699 4.718289 3.491061 0.000000 36 H 7.845897 8.834668 8.538051 5.235764 5.212348 37 H 9.101493 8.414078 9.218615 5.622434 6.806284 38 H 10.991010 9.136389 10.836974 6.999316 8.928272 39 H 9.422673 7.413354 9.462611 4.996039 8.072195 40 H 7.124820 6.524312 7.562787 2.752515 5.623832 41 H 3.367021 5.155134 4.125376 3.169520 4.522656 42 H 3.386793 7.797161 4.661329 6.930390 6.063014 43 H 2.135600 7.884592 3.962129 6.556527 4.572183 44 H 2.821527 5.160970 2.696525 3.633623 2.562811 45 H 4.113811 4.605177 3.796848 2.539813 3.070228 46 H 4.258966 7.389664 6.179739 2.648017 3.061394 47 H 4.432714 8.586398 6.758210 3.889268 2.512525 48 H 3.076796 7.833541 5.640599 3.743019 2.474036 36 37 38 39 40 36 H 0.000000 37 H 2.336578 0.000000 38 H 4.726896 2.457401 0.000000 39 H 6.291861 4.957329 4.303446 0.000000 40 H 4.747482 4.298087 4.956551 2.472128 0.000000 41 H 8.219367 8.790224 10.065202 7.333038 5.455582 42 H 11.095119 12.212153 13.878865 11.571695 9.507907 43 H 9.719358 11.124020 13.085690 11.529319 9.238708 44 H 5.985887 7.000364 8.945571 8.242427 6.075967 45 H 4.836230 5.447374 7.241260 6.599000 4.561301 46 H 5.816738 6.899134 8.475718 6.380715 4.040636 47 H 5.393078 7.007424 8.908373 7.555933 5.157753 48 H 6.714324 8.125849 9.936777 8.085743 5.700191 41 42 43 44 45 41 H 0.000000 42 H 4.287887 0.000000 43 H 4.950480 2.518504 0.000000 44 H 4.475493 5.984426 4.538669 0.000000 45 H 4.538519 7.176785 6.087477 1.771964 0.000000 46 H 3.518124 6.436075 6.082767 4.762082 4.411229 47 H 4.911965 6.909473 6.005989 4.907028 4.852956 48 H 3.563955 5.172235 4.573860 4.424169 4.756205 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774627 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319168 0.0729733 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4751009236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4326447774 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000142 0.000039 -0.000024 Rot= 1.000000 -0.000001 -0.000002 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2416 618. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 4.28D-15 for 2803 2684. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000473 -0.000000340 0.000002049 2 9 0.000001929 0.000000477 0.000001394 3 9 -0.000000997 -0.000000707 -0.000001006 4 8 -0.000001554 0.000001083 -0.000000001 5 7 0.000004692 -0.000001274 -0.000001695 6 7 -0.000001785 -0.000001523 -0.000000698 7 7 0.000003531 -0.000001120 -0.000004088 8 7 -0.000000876 0.000001299 -0.000001634 9 7 -0.000001779 -0.000002857 -0.000004280 10 6 -0.000001432 -0.000002468 0.000000102 11 6 0.000000277 -0.000000325 0.000004655 12 6 0.000005933 -0.000000047 0.000001374 13 6 -0.000003486 0.000000907 -0.000001071 14 6 0.000001755 0.000002277 0.000000053 15 6 0.000000230 0.000000218 -0.000000902 16 6 0.000001904 0.000002919 0.000002209 17 6 0.000002760 0.000001891 0.000001314 18 6 -0.000001929 -0.000000701 0.000000745 19 6 0.000000521 -0.000001722 -0.000000580 20 6 -0.000000823 -0.000000937 -0.000001266 21 6 0.000001840 -0.000000621 0.000000202 22 6 0.000002216 -0.000002440 -0.000002464 23 6 0.000000804 -0.000002668 -0.000000174 24 6 0.000000193 -0.000001440 0.000003360 25 6 -0.000003024 -0.000000443 -0.000001696 26 6 -0.000001132 0.000001415 -0.000002818 27 6 -0.000003974 0.000000247 0.000002642 28 6 -0.000000675 0.000000153 -0.000001169 29 6 0.000001190 0.000000682 0.000000360 30 6 -0.000002663 0.000000644 0.000005114 31 6 0.000001632 0.000000497 0.000001228 32 1 0.000002683 -0.000002887 -0.000000864 33 1 0.000001217 0.000000744 0.000000019 34 1 0.000000374 -0.000001863 0.000001235 35 1 0.000000220 0.000003195 0.000000206 36 1 0.000000251 0.000001963 0.000000584 37 1 -0.000000255 0.000000756 0.000000154 38 1 0.000001005 -0.000000612 -0.000000679 39 1 -0.000001376 -0.000002494 -0.000001726 40 1 -0.000001026 -0.000000412 -0.000001093 41 1 -0.000001403 -0.000000878 -0.000001189 42 1 -0.000000515 0.000000698 -0.000000928 43 1 -0.000000094 0.000001810 0.000001176 44 1 0.000000215 0.000002486 0.000000929 45 1 0.000001095 -0.000000096 -0.000000490 46 1 -0.000002904 0.000000874 -0.000000606 47 1 -0.000002401 0.000001990 0.000001152 48 1 -0.000001891 0.000001648 0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005933 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005444 RMS 0.000001061 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 DE= 8.52D-10 DEPred=-6.89D-11 R=-1.24D+01 Trust test=-1.24D+01 RLast= 4.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00151 0.00226 0.00299 0.00410 0.00509 Eigenvalues --- 0.00623 0.00786 0.00830 0.01063 0.01354 Eigenvalues --- 0.01562 0.01685 0.01765 0.01809 0.01861 Eigenvalues --- 0.01885 0.01962 0.02008 0.02053 0.02104 Eigenvalues --- 0.02169 0.02194 0.02199 0.02241 0.02276 Eigenvalues --- 0.02392 0.02538 0.02569 0.02607 0.02916 Eigenvalues --- 0.03011 0.03337 0.03600 0.03693 0.04168 Eigenvalues --- 0.04462 0.04949 0.05052 0.05150 0.05343 Eigenvalues --- 0.05476 0.05648 0.06029 0.06419 0.06845 Eigenvalues --- 0.07311 0.07985 0.08317 0.08808 0.10983 Eigenvalues --- 0.11505 0.12032 0.12822 0.13374 0.13876 Eigenvalues --- 0.14210 0.14499 0.14705 0.14830 0.15007 Eigenvalues --- 0.15494 0.15605 0.15856 0.15965 0.16139 Eigenvalues --- 0.16666 0.17276 0.18268 0.18864 0.19242 Eigenvalues --- 0.19929 0.20287 0.21044 0.21150 0.21872 Eigenvalues --- 0.22130 0.22470 0.22752 0.23021 0.23508 Eigenvalues --- 0.23581 0.24336 0.25241 0.26136 0.26664 Eigenvalues --- 0.26984 0.28050 0.28578 0.28952 0.30439 Eigenvalues --- 0.30972 0.31266 0.32446 0.32762 0.33525 Eigenvalues --- 0.33848 0.34177 0.34530 0.34633 0.34786 Eigenvalues --- 0.35198 0.35387 0.35485 0.35518 0.35576 Eigenvalues --- 0.35640 0.35839 0.36153 0.36496 0.36669 Eigenvalues --- 0.36842 0.37478 0.38049 0.38932 0.39664 Eigenvalues --- 0.39998 0.40246 0.41857 0.42657 0.43251 Eigenvalues --- 0.43951 0.44396 0.45280 0.45969 0.46399 Eigenvalues --- 0.47539 0.47913 0.48639 0.49351 0.50049 Eigenvalues --- 0.50189 0.51572 0.52630 0.53293 0.58558 Eigenvalues --- 0.59797 0.63638 1.25524 En-DIIS/RFO-DIIS IScMMF= 0 using points: 225 224 223 222 221 RFO step: Lambda=-5.70016058D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.05399 0.80240 0.04075 0.10820 -0.00533 Iteration 1 RMS(Cart)= 0.00007654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27541 0.00000 0.00000 0.00000 0.00001 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84107 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55559 0.00000 -0.00001 0.00000 -0.00001 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73566 0.00000 -0.00001 0.00000 -0.00001 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95525 0.00000 -0.00002 0.00000 -0.00002 2.95523 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90170 0.00000 0.00001 0.00000 0.00001 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00001 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 -0.00001 0.00000 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 -0.00001 0.00000 0.00000 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64534 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 -0.00001 2.64399 R40 2.61938 0.00000 0.00000 0.00000 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 -0.00001 0.00000 -0.00001 2.63380 R44 2.63595 -0.00001 -0.00001 0.00000 -0.00001 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62746 R49 2.04687 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 -0.00001 0.00000 -0.00001 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00001 0.00000 0.00001 1.86067 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78572 0.00000 -0.00001 0.00000 -0.00001 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90069 0.00000 -0.00001 0.00000 -0.00001 1.90068 A17 1.86023 0.00000 0.00001 0.00000 0.00001 1.86025 A18 1.93131 0.00000 0.00001 0.00000 0.00001 1.93132 A19 1.91788 0.00000 -0.00001 0.00000 -0.00001 1.91788 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 -0.00001 0.00000 -0.00001 1.91355 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90808 0.00000 0.00001 0.00000 0.00001 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91484 0.00000 0.00001 0.00000 0.00000 1.91484 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00001 0.00000 0.00001 1.92283 A34 1.92533 0.00000 -0.00001 0.00000 -0.00001 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000422 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-8.747344D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927643 6.677169 2 9 0 -2.007188 10.812277 2.835661 3 9 0 2.411866 9.469687 -0.000248 4 8 0 1.072980 8.393465 4.471037 5 7 0 1.117288 11.169567 5.084517 6 7 0 2.151582 10.906417 5.915088 7 7 0 2.699978 12.550456 4.462598 8 7 0 -0.511363 7.358187 6.486197 9 7 0 3.789786 4.281992 11.978673 10 6 0 3.071507 11.759032 5.503603 11 6 0 1.464416 12.145023 4.227293 12 6 0 -0.104908 10.396120 5.145252 13 6 0 -0.064512 9.169021 4.193345 14 6 0 -1.365193 8.319392 4.372096 15 6 0 -1.373697 7.104180 3.433481 16 6 0 -1.499354 7.859266 5.800299 17 6 0 -2.209252 7.235660 8.040491 18 6 0 -0.890928 7.007126 7.765303 19 6 0 2.997868 4.744349 11.268494 20 6 0 0.109709 6.429039 8.681391 21 6 0 -0.108379 6.398529 10.064211 22 6 0 0.832839 5.843706 10.916367 23 6 0 2.017538 5.316273 10.389657 24 6 0 2.251314 5.349026 9.010576 25 6 0 1.300637 5.902678 8.167358 26 6 0 0.062357 9.652423 2.751275 27 6 0 1.187883 9.325576 1.997024 28 6 0 1.313112 9.799841 0.701464 29 6 0 0.352734 10.600401 0.105756 30 6 0 -0.775806 10.932637 0.846845 31 6 0 -0.899419 10.457756 2.141263 32 1 0 4.042486 11.816317 5.974901 33 1 0 0.795173 12.524366 3.468580 34 1 0 0.904881 7.946729 5.320357 35 1 0 -2.219823 8.956948 4.135781 36 1 0 -2.757763 7.022038 8.945710 37 1 0 -1.011560 6.825659 10.485810 38 1 0 0.658256 5.825557 11.985923 39 1 0 3.170049 4.940547 8.605500 40 1 0 1.475470 5.924358 7.098207 41 1 0 1.961246 8.705609 2.430019 42 1 0 0.485212 10.953972 -0.909466 43 1 0 -1.559177 11.555883 0.432576 44 1 0 -0.946184 11.045197 4.900582 45 1 0 -0.210400 10.061402 6.177543 46 1 0 -0.494465 6.482343 3.614594 47 1 0 -2.270254 6.502750 3.599901 48 1 0 -1.365006 7.426588 2.389907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904072 0.000000 3 F 8.727959 5.419683 0.000000 4 O 4.649234 4.244118 4.789912 0.000000 5 N 5.471768 3.866181 5.515466 2.843425 0.000000 6 N 5.993291 5.175626 6.092876 3.092506 1.352354 7 N 7.660520 5.274998 5.430575 4.464053 2.190558 8 N 2.553188 5.243533 7.421433 2.764564 4.375366 9 N 9.348878 12.642951 13.126515 8.980526 10.104966 10 C 7.268687 5.814413 5.997383 4.048129 2.083764 11 C 6.607256 3.970502 5.091875 3.779792 1.344189 12 C 4.096418 3.020938 5.802465 2.419218 1.447644 13 C 4.035573 2.884023 4.879454 1.404453 2.488579 14 C 2.848903 2.997877 5.891244 2.441304 3.846265 15 C 3.717716 3.809026 5.631750 2.953812 5.045622 16 C 1.733277 4.215121 7.178959 2.944352 4.279866 17 C 1.718019 6.318487 9.539345 4.985435 5.939636 18 C 2.539619 6.326656 8.790702 4.078119 5.342795 19 C 8.191636 11.531826 12.233429 7.951520 9.113813 20 C 3.986087 7.607009 9.482422 4.744886 6.035339 21 C 4.704327 8.679780 10.820212 6.054665 7.004457 22 C 6.078640 9.902034 11.610924 6.935505 7.902923 23 C 6.760642 10.171889 11.196271 6.737311 7.950850 24 C 6.292520 9.279629 9.909620 5.591466 7.111867 25 C 4.975499 7.966986 8.981546 4.463030 6.105542 26 C 5.265178 2.373899 3.622770 2.358795 2.976344 27 C 6.429378 3.622439 2.346913 2.646275 3.596929 28 C 7.599729 4.074826 1.344866 4.030537 4.596264 29 C 7.843491 3.614762 2.351547 4.944188 5.069177 30 C 6.923739 2.342259 3.608191 4.795849 4.647344 31 C 5.599873 1.354631 4.065336 3.685038 3.638204 32 H 8.069175 6.889229 6.623292 4.774462 3.125356 33 H 6.765677 3.344407 4.896686 4.259864 2.133188 34 H 4.127225 4.781759 5.735786 0.974256 3.238429 35 H 2.848818 2.275472 6.230745 3.357449 4.114863 36 H 2.453913 7.229245 10.618203 6.047984 6.864899 37 H 4.432360 8.683845 11.343198 6.555975 7.250896 38 H 6.777357 10.756359 12.650025 7.952337 8.740627 39 H 7.114993 9.724816 9.754325 5.780495 7.443913 40 H 4.914950 7.361382 7.989635 3.627741 5.629872 41 H 6.571686 4.511214 2.587097 2.247711 3.718832 42 H 8.877665 4.500901 2.596492 5.987610 6.031072 43 H 7.363058 2.555089 4.506521 5.765268 5.380824 44 H 4.130913 2.333213 6.146289 3.360538 2.075383 45 H 3.541871 3.867872 6.737322 2.709473 2.045847 46 H 4.208375 4.652246 5.517071 2.615868 5.169961 47 H 3.467291 4.384665 6.609542 3.938388 5.954722 48 H 4.613209 3.474764 4.914455 3.348093 5.237614 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472961 6.431743 0.000000 9 N 9.128734 11.227046 7.624314 0.000000 10 C 1.320051 1.359440 5.759330 9.917086 0.000000 11 C 2.203406 1.321499 5.649792 11.283550 2.088229 12 C 2.438196 3.602022 3.345501 9.962272 3.474990 13 C 3.300608 4.375958 2.955667 9.967447 4.273119 14 C 4.630467 5.868195 2.474340 10.036654 5.726757 15 C 5.748301 6.878651 3.182328 10.375288 6.761131 16 C 4.756852 6.436700 1.302944 8.885055 6.015728 17 C 6.083475 8.071488 2.305140 7.760276 7.401562 18 C 5.280590 7.384509 1.379647 6.862065 6.587624 19 C 8.206475 10.360708 6.482069 1.159855 9.079932 20 C 5.645227 7.872703 2.463315 5.387472 6.876002 21 C 6.530214 8.781295 3.726329 4.831209 7.723070 22 C 7.237604 9.493042 4.871031 3.508700 8.324706 23 C 7.161665 9.377055 5.079543 2.595298 8.154356 24 C 6.362121 8.529127 4.247541 3.509282 7.352534 25 C 5.552858 7.737981 2.868476 4.832040 6.672965 26 C 3.993379 4.276011 4.420669 11.308410 4.590000 27 C 4.333474 4.331898 5.187555 11.482202 4.665388 28 C 5.395314 4.861626 6.538616 12.796719 5.476397 29 C 6.089157 5.319243 7.208927 13.881706 6.153934 30 C 5.852980 5.269922 6.681984 13.747483 6.096732 31 C 4.873568 4.766933 5.351296 12.526107 5.363479 32 H 2.099289 2.151359 6.393268 9.637178 1.080834 33 H 3.231564 2.148729 6.123924 12.219907 3.147817 34 H 3.266147 5.015219 1.926476 8.129339 4.388793 35 H 5.106422 6.101193 3.316523 10.930763 6.141725 36 H 6.955195 8.969317 3.347912 7.718621 8.262421 37 H 6.895618 9.100983 4.065795 5.634874 8.113691 38 H 8.056065 10.295305 5.827860 3.491293 9.113198 39 H 6.623232 8.677288 4.887661 3.492287 7.491543 40 H 5.165057 7.235401 2.525456 5.645563 6.255679 41 H 4.126196 4.411344 4.937805 10.681234 4.472471 42 H 7.025210 6.026028 8.283638 14.884208 6.961644 43 H 6.652028 5.947324 7.440759 14.657192 6.870213 44 H 3.262612 3.968896 4.036990 10.875189 4.124928 45 H 2.522279 4.196037 2.737374 9.113517 3.755936 46 H 5.645022 6.909818 3.002248 9.651641 6.642889 47 H 6.656201 7.875418 3.486570 10.576373 7.732206 48 H 6.074743 6.861062 4.184850 11.331584 6.938864 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345947 1.553554 0.000000 14 C 4.760579 2.549292 1.563839 0.000000 15 C 5.839103 3.921333 2.560259 1.535516 0.000000 16 C 5.442977 2.968029 2.521217 1.506478 2.487523 17 C 7.220676 4.774850 4.810232 3.917146 4.684013 18 C 6.668069 4.355201 4.256246 3.668898 4.359720 19 C 10.329568 8.891785 8.888961 8.909407 9.277220 20 C 7.372021 5.318653 5.261217 4.931408 5.495167 21 C 8.340593 6.338526 6.491889 6.137545 6.787161 22 C 9.211363 7.410103 7.553939 7.334020 7.902606 23 C 9.214798 7.603513 7.587679 7.528122 7.942636 24 C 8.347729 6.779799 6.569713 6.589210 6.879335 25 C 7.383618 5.594614 5.322162 5.229834 5.568236 26 C 3.218300 2.512407 1.526217 2.538097 3.003531 27 C 3.605530 3.567732 2.533146 3.629266 3.682350 28 C 4.237244 4.702507 3.806443 4.778973 4.685023 29 C 4.539687 5.064354 4.351014 5.133803 5.126195 30 C 4.232718 4.383406 3.849070 4.427620 4.658888 31 C 3.575767 3.107893 2.562997 3.125087 3.625085 32 H 3.131873 4.461631 5.200918 6.636298 7.615647 33 H 1.080478 2.854961 3.538740 4.813038 5.838120 34 H 4.374190 2.655156 1.924545 2.488234 3.076054 35 H 4.872968 2.750112 2.166485 1.092115 2.154508 36 H 8.144644 5.732849 5.869252 4.953819 5.683930 37 H 8.578760 6.487817 6.781103 6.303474 7.067111 38 H 10.039018 8.262400 8.510312 8.263408 8.883016 39 H 8.601300 7.243062 6.914441 7.064469 7.216420 40 H 6.851200 5.129161 4.619264 4.608387 4.789566 41 H 3.912365 3.807796 2.725392 3.871179 3.833191 42 H 5.363183 6.108931 5.433868 6.185460 6.094065 43 H 4.887646 5.066484 4.698353 5.102189 5.371917 44 H 2.733848 1.090371 2.190335 2.808003 4.226910 45 H 3.309072 1.090316 2.180520 2.761844 4.198606 46 H 6.023169 4.220465 2.781735 2.169499 1.092031 47 H 6.795339 4.715418 3.510909 2.171546 1.092350 48 H 5.800452 4.242393 2.824845 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734912 6.613677 5.702214 0.000000 20 C 3.596571 2.537512 1.474679 4.227617 0.000000 21 C 4.716939 3.034781 2.503548 3.719593 1.400244 22 C 5.972919 4.411635 3.775464 2.453553 2.420879 23 C 6.316450 5.202728 4.266778 1.435444 2.792173 24 C 5.538474 4.939342 3.764796 2.453808 2.421005 25 C 4.155858 3.756629 2.486848 3.720130 1.399856 26 C 3.866640 6.243137 5.748637 10.259115 6.749720 27 C 4.882234 7.240979 6.555128 10.498754 7.364316 28 C 6.137907 8.534834 7.909163 11.834632 8.745839 29 C 6.585732 8.991400 8.551431 12.880093 9.539435 30 C 5.874167 8.214070 7.955372 12.694340 9.080013 31 C 4.527761 6.848246 6.598238 11.451560 7.747398 32 H 6.811808 8.020805 7.118457 8.895284 7.198234 33 H 5.697800 7.609162 7.193378 11.234731 8.049612 34 H 2.453231 4.195542 3.175774 7.072211 3.772563 35 H 2.120048 4.267283 4.329110 9.790091 5.699089 36 H 3.489722 1.079778 2.208768 6.611390 2.940052 37 H 4.822893 2.753570 2.729220 4.584752 2.161129 38 H 6.859533 5.077147 4.648625 2.675349 3.403679 39 H 6.179919 5.875684 4.633381 2.675758 3.403976 40 H 3.778625 4.023007 2.686493 4.593628 2.150925 41 H 4.904165 7.143613 6.283709 9.740884 6.905839 42 H 7.650925 10.059210 9.629276 13.898761 10.611340 43 H 6.517746 8.773101 8.654862 13.586051 9.854576 44 H 3.356434 5.095777 4.951332 9.788081 6.059566 45 H 2.579364 3.930751 3.508946 8.030057 4.423323 46 H 2.771827 4.805887 4.202495 8.590646 5.102970 47 H 2.697438 4.501080 4.416730 9.468495 5.611702 48 H 3.440353 5.716494 5.412539 10.249799 6.538551 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407637 1.399685 0.000000 24 C 2.789221 2.426689 1.399139 0.000000 25 C 2.414383 2.789152 2.407578 1.386122 0.000000 26 C 8.005998 9.042605 8.998322 7.905037 6.702826 27 C 8.679136 9.581449 9.338047 8.132266 7.057051 28 C 10.062335 10.964757 10.698582 9.472661 8.421852 29 C 10.818464 11.820574 11.681275 10.510821 9.378515 30 C 10.293854 11.396501 11.419788 10.343436 9.121513 31 C 8.937347 10.064425 10.147881 9.122155 7.867834 32 H 7.956416 8.389994 8.114250 7.365424 6.877189 33 H 9.046802 10.005107 10.067377 9.182569 8.135156 34 H 5.091932 5.978564 5.818514 4.709422 3.527064 35 H 6.793378 8.061475 8.385744 7.534706 6.162452 36 H 2.942625 4.261969 5.272392 5.281480 4.281286 37 H 1.084399 2.133406 3.385694 3.873385 3.401966 38 H 2.146859 1.083863 2.157564 3.408461 3.872989 39 H 3.873195 3.408570 2.157004 1.083981 2.147642 40 H 3.395673 3.872703 3.390759 2.142451 1.083568 41 H 8.239348 9.026733 8.651394 7.392870 6.419493 42 H 11.896469 12.887435 12.720135 11.530037 10.419655 43 H 11.021412 12.176231 12.282878 11.252867 9.998206 44 H 6.996892 8.149240 8.469602 7.717669 6.493499 45 H 5.341651 6.429134 6.724720 6.024334 4.851555 46 H 6.461706 7.448858 7.319246 6.159572 4.928089 47 H 6.817028 7.974598 8.117492 7.145002 5.828637 48 H 7.844167 8.946316 8.938178 7.824787 6.542698 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443014 2.785970 2.380743 1.390394 0.000000 31 C 1.394880 2.378963 2.720508 2.394060 1.384308 32 H 5.560182 5.493273 6.270948 7.038436 7.091811 33 H 3.049525 3.542874 3.917682 3.899485 3.446023 34 H 3.196783 3.609134 4.993480 5.876981 5.634950 35 H 2.758422 4.040127 4.998662 5.055699 4.099467 36 H 7.296783 8.316168 9.604988 10.031185 9.209373 37 H 8.304632 9.118476 10.487290 11.129038 10.480099 38 H 10.013926 10.597582 11.981768 12.807452 12.337660 39 H 8.132126 8.174926 9.462279 10.593246 10.567480 40 H 5.898404 6.137838 7.480912 8.486476 8.320494 41 H 2.146028 1.081635 2.146001 3.402902 3.867498 42 H 3.908178 3.404864 2.147681 1.083161 2.162232 43 H 3.410117 3.868864 3.377281 2.162213 1.083387 44 H 2.752544 3.992742 4.928277 4.987523 4.058877 45 H 3.461354 4.469158 5.690073 6.121620 5.430936 46 H 3.332383 3.678424 4.770686 5.476138 5.248304 47 H 4.010198 4.743024 5.666768 5.989980 5.425550 48 H 2.668763 3.205894 3.956701 4.270956 3.875639 31 32 33 34 35 31 C 0.000000 32 H 6.400382 0.000000 33 H 2.984006 4.162694 0.000000 34 H 4.434794 5.024609 4.939218 0.000000 35 H 2.823826 7.125648 4.718244 3.491066 0.000000 36 H 7.845898 8.834829 8.538028 5.235762 5.212358 37 H 9.101438 8.414175 9.218517 5.622406 6.806259 38 H 10.990949 9.136443 10.836877 6.999283 8.928252 39 H 9.422661 7.413326 9.462679 4.996027 8.072211 40 H 7.124822 6.524306 7.562876 2.752509 5.623856 41 H 3.367017 5.155022 4.125681 3.169521 4.522625 42 H 3.386795 7.796944 4.661491 6.930391 6.062989 43 H 2.135597 7.884404 3.962101 6.556522 4.572160 44 H 2.821545 5.160970 2.696459 3.633615 2.562784 45 H 4.113806 4.605196 3.796820 2.539776 3.070243 46 H 4.258944 7.389604 6.179849 2.648061 3.061399 47 H 4.432707 8.586344 6.758251 3.889284 2.512529 48 H 3.076781 7.833446 5.640678 3.743056 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336599 0.000000 38 H 4.726907 2.457403 0.000000 39 H 6.291844 4.957325 4.303441 0.000000 40 H 4.747466 4.298083 4.956548 2.472128 0.000000 41 H 8.219349 8.790196 10.065177 7.333040 5.455577 42 H 11.095111 12.212108 13.878819 11.571698 9.507915 43 H 9.719353 11.123957 13.085621 11.529308 9.238712 44 H 5.985874 7.000253 8.945441 8.242363 6.075932 45 H 4.836274 5.447298 7.241148 6.598907 4.561240 46 H 5.816751 6.899193 8.475806 6.380827 4.040736 47 H 5.393051 7.007447 8.908430 7.556017 5.157822 48 H 6.714312 8.125865 9.936821 8.085835 5.700270 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475545 5.984469 4.538683 0.000000 45 H 4.538519 7.176785 6.087472 1.771965 0.000000 46 H 3.518046 6.436020 6.082735 4.762085 4.411243 47 H 4.911905 6.909440 6.005975 4.907012 4.852962 48 H 3.563910 5.172196 4.573831 4.424165 4.756211 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319168 0.0729738 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4789980525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4365418815 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000110 -0.000030 0.000017 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1838. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 2270 265. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1838. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3630 3463. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000462 0.000001752 0.000001065 2 9 0.000000332 0.000001968 0.000001319 3 9 -0.000002012 -0.000000446 -0.000000482 4 8 -0.000000666 -0.000000526 -0.000000826 5 7 0.000000973 -0.000000566 0.000000349 6 7 0.000001406 -0.000001025 -0.000000349 7 7 0.000001861 -0.000001312 -0.000000172 8 7 -0.000000163 0.000000515 -0.000000194 9 7 -0.000000212 -0.000003005 -0.000001923 10 6 0.000002902 -0.000001748 -0.000000927 11 6 0.000001988 -0.000000640 -0.000000033 12 6 0.000000585 0.000000612 -0.000000069 13 6 0.000000533 0.000000295 0.000000731 14 6 -0.000000495 0.000000784 0.000000916 15 6 -0.000001912 0.000001390 0.000000451 16 6 -0.000000579 0.000001523 0.000000729 17 6 -0.000000017 0.000001464 0.000001030 18 6 -0.000000432 0.000000356 0.000000231 19 6 -0.000000216 -0.000002521 -0.000001850 20 6 -0.000000026 -0.000000387 -0.000000181 21 6 0.000000774 -0.000000410 0.000000522 22 6 0.000000531 -0.000001071 -0.000000761 23 6 -0.000000232 -0.000001640 -0.000000925 24 6 -0.000000700 -0.000001645 -0.000001276 25 6 -0.000000057 -0.000001400 -0.000000861 26 6 0.000000012 0.000000203 0.000000431 27 6 -0.000000791 -0.000000011 -0.000000229 28 6 -0.000000854 0.000000123 -0.000000374 29 6 -0.000000463 0.000000520 0.000000277 30 6 -0.000000289 0.000001522 0.000000467 31 6 -0.000000434 0.000001102 0.000001030 32 1 0.000002367 -0.000002270 -0.000000854 33 1 0.000001787 -0.000000040 0.000000559 34 1 -0.000000423 -0.000000352 -0.000000271 35 1 -0.000000070 0.000001674 0.000001147 36 1 0.000000413 0.000001380 0.000001108 37 1 0.000000702 0.000000197 0.000000350 38 1 0.000000784 -0.000001150 -0.000000579 39 1 -0.000000911 -0.000002224 -0.000001773 40 1 -0.000000891 -0.000000924 -0.000000946 41 1 -0.000001251 -0.000000538 -0.000000605 42 1 -0.000000996 0.000000844 0.000000264 43 1 -0.000000137 0.000002065 0.000001093 44 1 0.000001245 0.000001010 0.000000952 45 1 0.000001420 0.000000216 0.000000190 46 1 -0.000002025 0.000000898 0.000000173 47 1 -0.000001925 0.000001956 0.000000738 48 1 -0.000001896 0.000001480 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003005 RMS 0.000001100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000593 RMS 0.000000152 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 DE= -8.09D-10 DEPred=-8.75D-10 R= 9.25D-01 Trust test= 9.25D-01 RLast= 3.67D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00197 0.00282 0.00356 0.00438 0.00667 Eigenvalues --- 0.00754 0.01051 0.01089 0.01404 0.01600 Eigenvalues --- 0.01706 0.01741 0.01822 0.01865 0.01921 Eigenvalues --- 0.01942 0.01989 0.02047 0.02101 0.02170 Eigenvalues --- 0.02185 0.02211 0.02233 0.02253 0.02343 Eigenvalues --- 0.02492 0.02570 0.02645 0.02810 0.03014 Eigenvalues --- 0.03215 0.03724 0.03892 0.04165 0.04451 Eigenvalues --- 0.04780 0.04932 0.05072 0.05305 0.05428 Eigenvalues --- 0.05513 0.05707 0.06591 0.06946 0.07507 Eigenvalues --- 0.07903 0.08121 0.08410 0.08728 0.11308 Eigenvalues --- 0.11759 0.12586 0.12901 0.13971 0.14113 Eigenvalues --- 0.14434 0.14471 0.14815 0.14938 0.15455 Eigenvalues --- 0.15788 0.15823 0.15904 0.16131 0.16467 Eigenvalues --- 0.17133 0.17800 0.18930 0.19079 0.19548 Eigenvalues --- 0.20256 0.20582 0.20942 0.21548 0.22119 Eigenvalues --- 0.22379 0.22434 0.22853 0.23244 0.23770 Eigenvalues --- 0.24132 0.25035 0.25709 0.26142 0.26973 Eigenvalues --- 0.27377 0.28063 0.29344 0.30156 0.30689 Eigenvalues --- 0.31481 0.32215 0.32699 0.33373 0.33656 Eigenvalues --- 0.34221 0.34527 0.34619 0.34699 0.34942 Eigenvalues --- 0.35137 0.35422 0.35502 0.35570 0.35638 Eigenvalues --- 0.35686 0.36065 0.36182 0.36586 0.37007 Eigenvalues --- 0.37401 0.37770 0.38464 0.39041 0.40771 Eigenvalues --- 0.40889 0.42217 0.42560 0.42741 0.43718 Eigenvalues --- 0.44553 0.45294 0.45584 0.47015 0.47356 Eigenvalues --- 0.47997 0.48265 0.48768 0.49719 0.49964 Eigenvalues --- 0.50558 0.51703 0.52958 0.54160 0.59354 Eigenvalues --- 0.60595 0.64819 1.26864 En-DIIS/RFO-DIIS IScMMF= 0 using points: 226 225 224 223 222 RFO step: Lambda=-1.11795795D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.25864 0.04689 0.50480 0.01942 0.17025 Iteration 1 RMS(Cart)= 0.00000762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.261218D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927635 6.677165 2 9 0 -2.007185 10.812282 2.835665 3 9 0 2.411861 9.469686 -0.000253 4 8 0 1.072979 8.393455 4.471029 5 7 0 1.117290 11.169561 5.084520 6 7 0 2.151587 10.906404 5.915086 7 7 0 2.699979 12.550456 4.462609 8 7 0 -0.511364 7.358186 6.486195 9 7 0 3.789788 4.282013 11.978680 10 6 0 3.071511 11.759023 5.503606 11 6 0 1.464416 12.145024 4.227303 12 6 0 -0.104906 10.396114 5.145251 13 6 0 -0.064511 9.169016 4.193342 14 6 0 -1.365194 8.319389 4.372095 15 6 0 -1.373701 7.104177 3.433479 16 6 0 -1.499356 7.859264 5.800297 17 6 0 -2.209255 7.235653 8.040488 18 6 0 -0.890930 7.007123 7.765300 19 6 0 2.997870 4.744365 11.268497 20 6 0 0.109708 6.429039 8.681389 21 6 0 -0.108379 6.398534 10.064210 22 6 0 0.832841 5.843715 10.916367 23 6 0 2.017540 5.316283 10.389657 24 6 0 2.251316 5.349031 9.010576 25 6 0 1.300637 5.902677 8.167356 26 6 0 0.062357 9.652421 2.751273 27 6 0 1.187880 9.325573 1.997020 28 6 0 1.313109 9.799842 0.701462 29 6 0 0.352735 10.600408 0.105757 30 6 0 -0.775803 10.932646 0.846849 31 6 0 -0.899418 10.457760 2.141265 32 1 0 4.042491 11.816305 5.974903 33 1 0 0.795171 12.524374 3.468597 34 1 0 0.904882 7.946722 5.320351 35 1 0 -2.219823 8.956947 4.135780 36 1 0 -2.757767 7.022028 8.945706 37 1 0 -1.011561 6.825664 10.485807 38 1 0 0.658258 5.825569 11.985923 39 1 0 3.170052 4.940553 8.605501 40 1 0 1.475469 5.924354 7.098205 41 1 0 1.961240 8.705602 2.430012 42 1 0 0.485214 10.953983 -0.909463 43 1 0 -1.559172 11.555898 0.432582 44 1 0 -0.946182 11.045192 4.900584 45 1 0 -0.210397 10.061392 6.177540 46 1 0 -0.494473 6.482338 3.614595 47 1 0 -2.270261 6.502750 3.599898 48 1 0 -1.365007 7.426584 2.389905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904075 0.000000 3 F 8.727960 5.419683 0.000000 4 O 4.649237 4.244119 4.789910 0.000000 5 N 5.471771 3.866179 5.515469 2.843431 0.000000 6 N 5.993294 5.175623 6.092876 3.092508 1.352354 7 N 7.660523 5.274996 5.430589 4.464063 2.190559 8 N 2.553187 5.243532 7.421434 2.764565 4.375361 9 N 9.348877 12.642944 13.126518 8.980525 10.104950 10 C 7.268691 5.814412 5.997388 4.048134 2.083765 11 C 6.607259 3.970500 5.091887 3.779801 1.344189 12 C 4.096421 3.020935 5.802464 2.419221 1.447643 13 C 4.035575 2.884024 4.879453 1.404452 2.488580 14 C 2.848903 2.997881 5.891244 2.441303 3.846265 15 C 3.717712 3.809032 5.631752 2.953809 5.045624 16 C 1.733277 4.215122 7.178960 2.944354 4.279865 17 C 1.718019 6.318489 9.539347 4.985439 5.939637 18 C 2.539618 6.326655 8.790703 4.078122 5.342792 19 C 8.191635 11.531819 12.233429 7.951518 9.113797 20 C 3.986087 7.607007 9.482423 4.744887 6.035333 21 C 4.704327 8.679776 10.820212 6.054667 7.004447 22 C 6.078640 9.902028 11.610924 6.935505 7.902910 23 C 6.760642 10.171884 11.196271 6.737310 7.950837 24 C 6.292520 9.279627 9.909622 5.591466 7.111857 25 C 4.975499 7.966985 8.981549 4.463031 6.105536 26 C 5.265179 2.373900 3.622770 2.358794 2.976347 27 C 6.429379 3.622440 2.346912 2.646274 3.596933 28 C 7.599731 4.074827 1.344865 4.030536 4.596267 29 C 7.843493 3.614762 2.351546 4.944187 5.069177 30 C 6.923742 2.342259 3.608190 4.795849 4.647342 31 C 5.599874 1.354631 4.065336 3.685038 3.638203 32 H 8.069179 6.889227 6.623297 4.774467 3.125357 33 H 6.765679 3.344407 4.896706 4.259876 2.133187 34 H 4.127229 4.781761 5.735785 0.974256 3.238429 35 H 2.848819 2.275474 6.230743 3.357448 4.114862 36 H 2.453914 7.229247 10.618205 6.047988 6.864901 37 H 4.432359 8.683840 11.343197 6.555977 7.250886 38 H 6.777356 10.756352 12.650025 7.952337 8.740613 39 H 7.114993 9.724813 9.754327 5.780494 7.443902 40 H 4.914951 7.361384 7.989638 3.627742 5.629868 41 H 6.571686 4.511215 2.587097 2.247709 3.718838 42 H 8.877667 4.500901 2.596492 5.987609 6.031071 43 H 7.363062 2.555090 4.506521 5.765268 5.380820 44 H 4.130915 2.333209 6.146290 3.360541 2.075384 45 H 3.541874 3.867870 6.737320 2.709474 2.045846 46 H 4.208368 4.652253 5.517079 2.615865 5.169963 47 H 3.467286 4.384670 6.609543 3.938386 5.954723 48 H 4.613208 3.474773 4.914453 3.348087 5.237616 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472954 6.431740 0.000000 9 N 9.128715 11.227028 7.624313 0.000000 10 C 1.320052 1.359440 5.759326 9.917065 0.000000 11 C 2.203405 1.321499 5.649789 11.283534 2.088229 12 C 2.438196 3.602023 3.345496 9.962260 3.474991 13 C 3.300607 4.375962 2.955665 9.967442 4.273121 14 C 4.630466 5.868198 2.474339 10.036652 5.726758 15 C 5.748300 6.878657 3.182329 10.375292 6.761133 16 C 4.756850 6.436700 1.302944 8.885054 6.015727 17 C 6.083477 8.071489 2.305141 7.760275 7.401563 18 C 5.280586 7.384507 1.379647 6.862064 6.587621 19 C 8.206457 10.360690 6.482068 1.159855 9.079913 20 C 5.645219 7.872697 2.463316 5.387470 6.875995 21 C 6.530204 8.781284 3.726328 4.831207 7.723059 22 C 7.237591 9.493027 4.871030 3.508698 8.324692 23 C 7.161649 9.377040 5.079542 2.595298 8.154340 24 C 6.362107 8.529116 4.247541 3.509283 7.352520 25 C 5.552848 7.737976 2.868477 4.832040 6.672956 26 C 3.993378 4.276018 4.420668 11.308407 4.590002 27 C 4.333474 4.331909 5.187556 11.482202 4.665392 28 C 5.395313 4.861637 6.538618 12.796719 5.476400 29 C 6.089154 5.319248 7.208928 13.881705 6.153934 30 C 5.852976 5.269924 6.681984 13.747480 6.096730 31 C 4.873565 4.766936 5.351295 12.526103 5.363479 32 H 2.099289 2.151360 6.393265 9.637154 1.080834 33 H 3.231563 2.148729 6.123923 12.219892 3.147817 34 H 3.266144 5.015222 1.926479 8.129337 4.388792 35 H 5.106421 6.101194 3.316522 10.930760 6.141726 36 H 6.955199 8.969318 3.347913 7.718619 8.262424 37 H 6.895609 9.100971 4.065793 5.634872 8.113682 38 H 8.056052 10.295289 5.827859 3.491289 9.113182 39 H 6.623215 8.677277 4.887661 3.492289 7.491528 40 H 5.165048 7.235400 2.525458 5.645564 6.255674 41 H 4.126197 4.411359 4.937805 10.681235 4.472478 42 H 7.025207 6.026033 8.283639 14.884207 6.961643 43 H 6.652024 5.947321 7.440760 14.657188 6.870209 44 H 3.262613 3.968895 4.036984 10.875175 4.124930 45 H 2.522279 4.196035 2.737366 9.113502 3.755936 46 H 5.645020 6.909827 3.002246 9.651644 6.642891 47 H 6.656200 7.875424 3.486574 10.576382 7.732208 48 H 6.074741 6.861069 4.184851 11.331586 6.938865 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345952 1.553555 0.000000 14 C 4.760582 2.549291 1.563840 0.000000 15 C 5.839110 3.921333 2.560259 1.535516 0.000000 16 C 5.442977 2.968027 2.521217 1.506478 2.487523 17 C 7.220677 4.774851 4.810234 3.917146 4.684012 18 C 6.668066 4.355199 4.256246 3.668898 4.359720 19 C 10.329552 8.891773 8.888955 8.909405 9.277222 20 C 7.372015 5.318648 5.261216 4.931407 5.495168 21 C 8.340582 6.338519 6.491886 6.137544 6.787161 22 C 9.211350 7.410094 7.553935 7.334018 7.902607 23 C 9.214785 7.603503 7.587675 7.528120 7.942638 24 C 8.347720 6.779791 6.569709 6.589209 6.879338 25 C 7.383613 5.594609 5.322160 5.229834 5.568239 26 C 3.218308 2.512406 1.526217 2.538097 3.003533 27 C 3.605542 3.567732 2.533145 3.629266 3.682352 28 C 4.237255 4.702506 3.806443 4.778974 4.685027 29 C 4.539693 5.064352 4.351014 5.133806 5.126202 30 C 4.232720 4.383404 3.849071 4.427624 4.658896 31 C 3.575770 3.107890 2.562997 3.125089 3.625090 32 H 3.131873 4.461632 5.200919 6.636299 7.615649 33 H 1.080477 2.854960 3.538748 4.813044 5.838131 34 H 4.374194 2.655156 1.924545 2.488235 3.076054 35 H 4.872969 2.750110 2.166485 1.092115 2.154507 36 H 8.144646 5.732852 5.869255 4.953819 5.683927 37 H 8.578748 6.487810 6.781100 6.303471 7.067110 38 H 10.039003 8.262390 8.510308 8.263406 8.883016 39 H 8.601291 7.243054 6.914437 7.064469 7.216424 40 H 6.851199 5.129157 4.619264 4.608388 4.789569 41 H 3.912380 3.807797 2.725391 3.871177 3.833190 42 H 5.363187 6.108929 5.433868 6.185462 6.094072 43 H 4.887644 5.066481 4.698355 5.102194 5.371927 44 H 2.733848 1.090371 2.190336 2.808002 4.226910 45 H 3.309070 1.090316 2.180519 2.761841 4.198603 46 H 6.023178 4.220464 2.781736 2.169497 1.092031 47 H 6.795344 4.715417 3.510909 2.171545 1.092350 48 H 5.800460 4.242392 2.824844 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734911 6.613676 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227616 0.000000 21 C 4.716938 3.034782 2.503548 3.719592 1.400245 22 C 5.972918 4.411635 3.775464 2.453552 2.420878 23 C 6.316450 5.202727 4.266777 1.435443 2.792172 24 C 5.538474 4.939343 3.764796 2.453808 2.421005 25 C 4.155859 3.756629 2.486849 3.720129 1.399857 26 C 3.866640 6.243139 5.748637 10.259111 6.749719 27 C 4.882235 7.240981 6.555129 10.498753 7.364316 28 C 6.137909 8.534836 7.909164 11.834631 8.745840 29 C 6.585734 8.991403 8.551432 12.880091 9.539436 30 C 5.874169 8.214073 7.955373 12.694337 9.080013 31 C 4.527762 6.848247 6.598238 11.451555 7.747397 32 H 6.811808 8.020807 7.118455 8.895263 7.198227 33 H 5.697801 7.609162 7.193376 11.234718 8.049607 34 H 2.453234 4.195547 3.175778 7.072209 3.772565 35 H 2.120047 4.267284 4.329109 9.790088 5.699088 36 H 3.489722 1.079778 2.208769 6.611389 2.940053 37 H 4.822891 2.753570 2.729219 4.584751 2.161129 38 H 6.859532 5.077147 4.648624 2.675348 3.403678 39 H 6.179920 5.875684 4.633382 2.675759 3.403976 40 H 3.778628 4.023008 2.686494 4.593628 2.150926 41 H 4.904165 7.143614 6.283710 9.740884 6.905840 42 H 7.650927 10.059213 9.629278 13.898759 10.611341 43 H 6.517749 8.773104 8.654863 13.586047 9.854576 44 H 3.356430 5.095777 4.951328 9.788068 6.059559 45 H 2.579360 3.930752 3.508941 8.030043 4.423315 46 H 2.771824 4.805881 4.202491 8.590647 5.102967 47 H 2.697439 4.501078 4.416732 9.468502 5.611706 48 H 3.440354 5.716494 5.412538 10.249800 6.538551 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.005996 9.042602 8.998319 7.905035 6.702826 27 C 8.679136 9.581448 9.338046 8.132266 7.057052 28 C 10.062334 10.964756 10.698582 9.472662 8.421854 29 C 10.818463 11.820571 11.681273 10.510821 9.378516 30 C 10.293851 11.396497 11.419785 10.343435 9.121514 31 C 8.937344 10.064420 10.147877 9.122153 7.867834 32 H 7.956405 8.389979 8.114233 7.365409 6.877180 33 H 9.046792 10.005095 10.067366 9.182562 8.135153 34 H 5.091933 5.978564 5.818513 4.709421 3.527064 35 H 6.793376 8.061472 8.385742 7.534705 6.162452 36 H 2.942627 4.261970 5.272391 5.281480 4.281287 37 H 1.084400 2.133406 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395674 3.872704 3.390759 2.142451 1.083569 41 H 8.239349 9.026733 8.651394 7.392871 6.419494 42 H 11.896468 12.887433 12.720134 11.530038 10.419657 43 H 11.021409 12.176227 12.282875 11.252866 9.998207 44 H 6.996883 8.149229 8.469591 7.717660 6.493493 45 H 5.341642 6.429123 6.724708 6.024323 4.851547 46 H 6.461704 7.448857 7.319245 6.159573 4.928089 47 H 6.817032 7.974603 8.117498 7.145009 5.828643 48 H 7.844167 8.946316 8.938178 7.824788 6.542698 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378963 2.720508 2.394060 1.384308 32 H 5.560185 5.493278 6.270951 7.038436 7.091809 33 H 3.049539 3.542892 3.917700 3.899498 3.446030 34 H 3.196782 3.609134 4.993479 5.876980 5.634950 35 H 2.758421 4.040126 4.998662 5.055699 4.099469 36 H 7.296785 8.316171 9.604991 10.031187 9.209376 37 H 8.304629 9.118475 10.487289 11.129035 10.480095 38 H 10.013923 10.597580 11.981766 12.807449 12.337655 39 H 8.132125 8.174927 9.462281 10.593246 10.567480 40 H 5.898405 6.137841 7.480915 8.486479 8.320497 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147681 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752544 3.992743 4.928278 4.987523 4.058875 45 H 3.461352 4.469156 5.690072 6.121618 5.430934 46 H 3.332388 3.678430 4.770695 5.476149 5.248315 47 H 4.010199 4.743025 5.666771 5.989985 5.425556 48 H 2.668764 3.205893 3.956703 4.270963 3.875648 31 32 33 34 35 31 C 0.000000 32 H 6.400382 0.000000 33 H 2.984014 4.162694 0.000000 34 H 4.434794 5.024609 4.939224 0.000000 35 H 2.823827 7.125649 4.718247 3.491066 0.000000 36 H 7.845900 8.834832 8.538028 5.235767 5.212360 37 H 9.101433 8.414165 9.218504 5.622407 6.806256 38 H 10.990944 9.136427 10.836862 6.999283 8.928249 39 H 9.422659 7.413309 9.462674 4.996024 8.072210 40 H 7.124824 6.524300 7.562878 2.752509 5.623857 41 H 3.367017 5.155030 4.125700 3.169519 4.522622 42 H 3.386795 7.796943 4.661503 6.930391 6.062990 43 H 2.135598 7.884400 3.962103 6.556523 4.572163 44 H 2.821544 5.160972 2.696457 3.633615 2.562782 45 H 4.113804 4.605196 3.796817 2.539774 3.070241 46 H 4.258951 7.389607 6.179863 2.648059 3.061398 47 H 4.432711 8.586346 6.758259 3.889286 2.512528 48 H 3.076788 7.833447 5.640692 3.743054 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336601 0.000000 38 H 4.726907 2.457403 0.000000 39 H 6.291845 4.957326 4.303442 0.000000 40 H 4.747466 4.298084 4.956549 2.472128 0.000000 41 H 8.219351 8.790196 10.065177 7.333041 5.455579 42 H 11.095114 12.212106 13.878816 11.571700 9.507919 43 H 9.719357 11.123953 13.085616 11.529308 9.238716 44 H 5.985875 7.000243 8.945430 8.242354 6.075929 45 H 4.836277 5.447289 7.241137 6.598895 4.561234 46 H 5.816744 6.899189 8.475804 6.380829 4.040737 47 H 5.393049 7.007449 8.908435 7.556026 5.157828 48 H 6.714311 8.125864 9.936821 8.085836 5.700271 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475546 5.984468 4.538681 0.000000 45 H 4.538518 7.176782 6.087470 1.771965 0.000000 46 H 3.518049 6.436031 6.082747 4.762085 4.411238 47 H 4.911903 6.909446 6.005984 4.907010 4.852959 48 H 3.563905 5.172203 4.573844 4.424166 4.756209 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319166 0.0729738 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4788943202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4364381727 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000008 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1331 711. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000171 0.000001883 0.000001210 2 9 0.000000435 0.000001841 0.000001251 3 9 -0.000001569 -0.000000528 -0.000000685 4 8 -0.000000484 -0.000000332 -0.000000306 5 7 0.000001449 -0.000000551 0.000000047 6 7 0.000001620 -0.000001104 -0.000000192 7 7 0.000002173 -0.000001415 -0.000000360 8 7 -0.000000326 0.000000427 0.000000030 9 7 -0.000000080 -0.000003150 -0.000001931 10 6 0.000002089 -0.000001670 -0.000000735 11 6 0.000001863 -0.000000502 0.000000040 12 6 0.000001040 0.000000278 0.000000459 13 6 -0.000000088 0.000000392 0.000000309 14 6 -0.000000515 0.000001211 0.000000698 15 6 -0.000001711 0.000001351 0.000000463 16 6 -0.000000279 0.000001132 0.000000654 17 6 0.000000207 0.000001282 0.000000843 18 6 -0.000000133 0.000000432 0.000000305 19 6 -0.000000246 -0.000002412 -0.000001784 20 6 -0.000000035 -0.000000312 -0.000000232 21 6 0.000000486 -0.000000389 -0.000000019 22 6 0.000000536 -0.000001126 -0.000000632 23 6 0.000000006 -0.000001808 -0.000001039 24 6 -0.000000587 -0.000001714 -0.000001095 25 6 -0.000000499 -0.000001019 -0.000000776 26 6 -0.000000307 0.000000559 0.000000271 27 6 -0.000000843 -0.000000054 -0.000000195 28 6 -0.000001085 0.000000060 -0.000000234 29 6 -0.000000751 0.000000764 0.000000270 30 6 -0.000000348 0.000001345 0.000000800 31 6 -0.000000188 0.000001258 0.000000757 32 1 0.000002266 -0.000002401 -0.000000983 33 1 0.000001736 -0.000000027 0.000000374 34 1 -0.000000424 -0.000000329 -0.000000317 35 1 -0.000000241 0.000001808 0.000001076 36 1 0.000000434 0.000001467 0.000001023 37 1 0.000000887 0.000000139 0.000000283 38 1 0.000000860 -0.000001139 -0.000000530 39 1 -0.000001040 -0.000002231 -0.000001643 40 1 -0.000000979 -0.000000928 -0.000000840 41 1 -0.000001097 -0.000000578 -0.000000617 42 1 -0.000000991 0.000000805 0.000000278 43 1 -0.000000083 0.000001903 0.000001174 44 1 0.000001343 0.000000922 0.000000844 45 1 0.000001254 0.000000250 0.000000391 46 1 -0.000002018 0.000000793 0.000000045 47 1 -0.000002007 0.000001914 0.000000742 48 1 -0.000001903 0.000001501 0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003150 RMS 0.000001077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000212 RMS 0.000000052 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 205 206 207 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 DE= -1.40D-10 DEPred=-1.26D-11 R= 1.11D+01 Trust test= 1.11D+01 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00016 0.00127 0.00162 0.00441 Eigenvalues --- 0.00556 0.00713 0.00757 0.00991 0.01161 Eigenvalues --- 0.01477 0.01526 0.01701 0.01720 0.01731 Eigenvalues --- 0.01818 0.01924 0.01938 0.02079 0.02087 Eigenvalues --- 0.02124 0.02152 0.02167 0.02231 0.02306 Eigenvalues --- 0.02331 0.02401 0.02544 0.02688 0.02805 Eigenvalues --- 0.03345 0.03659 0.03740 0.04063 0.04250 Eigenvalues --- 0.04568 0.04771 0.04942 0.05295 0.05385 Eigenvalues --- 0.05487 0.05538 0.05700 0.06520 0.07353 Eigenvalues --- 0.07684 0.07847 0.08182 0.08719 0.11290 Eigenvalues --- 0.11686 0.12057 0.13001 0.13304 0.13803 Eigenvalues --- 0.13925 0.14344 0.14624 0.14819 0.14856 Eigenvalues --- 0.15525 0.15722 0.15917 0.15956 0.16352 Eigenvalues --- 0.16487 0.17177 0.17898 0.18256 0.19579 Eigenvalues --- 0.19795 0.20359 0.20822 0.21104 0.21563 Eigenvalues --- 0.21736 0.22066 0.22673 0.22992 0.23334 Eigenvalues --- 0.23788 0.24084 0.24644 0.25105 0.25845 Eigenvalues --- 0.26554 0.27781 0.28640 0.29195 0.29630 Eigenvalues --- 0.30364 0.30621 0.31367 0.32118 0.33256 Eigenvalues --- 0.33694 0.34018 0.34189 0.34560 0.34716 Eigenvalues --- 0.35038 0.35238 0.35440 0.35565 0.35601 Eigenvalues --- 0.35657 0.35719 0.36011 0.36369 0.36606 Eigenvalues --- 0.36707 0.37141 0.37754 0.38083 0.40002 Eigenvalues --- 0.41083 0.41466 0.42175 0.42198 0.43806 Eigenvalues --- 0.44148 0.44972 0.45778 0.46387 0.47327 Eigenvalues --- 0.47687 0.48027 0.48428 0.49202 0.50573 Eigenvalues --- 0.50782 0.52105 0.52667 0.57488 0.58397 Eigenvalues --- 0.62995 0.82331 1.26740 Eigenvalue 1 is 1.11D-09 Eigenvector: D76 D63 D65 D64 D75 1 -0.29765 0.29508 0.26701 0.26691 -0.26443 D67 D66 D68 D74 D50 1 0.25733 0.23885 0.22916 -0.22193 -0.20924 En-DIIS/RFO-DIIS IScMMF= 0 using points: 227 226 225 224 223 RFO step: Lambda=-3.49663592D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.44788 0.07441 0.05537 0.28057 0.14177 Iteration 1 RMS(Cart)= 0.00004410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 -0.00001 0.00000 2.55557 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49453 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64534 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 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1.92945 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91502 0.00000 0.00000 -0.00001 -0.00001 1.91501 A25 1.90809 0.00000 0.00000 0.00001 0.00000 1.90809 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92284 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 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0.00000 0.00000 -3.11601 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00402 0.00000 0.00000 -0.00001 -0.00001 -0.00403 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13508 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 -0.00001 -0.00001 0.00334 D101 -3.10964 0.00000 0.00000 -0.00001 -0.00002 -3.10966 D102 0.02718 0.00000 0.00000 -0.00001 -0.00001 0.02717 D103 0.00175 0.00000 0.00000 0.00001 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00001 0.00001 3.13858 D105 -0.02217 0.00000 0.00000 0.00001 0.00001 -0.02215 D106 3.10870 0.00000 0.00000 0.00002 0.00002 3.10872 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00001 -0.00001 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00239 D112 -3.13721 0.00000 0.00000 0.00000 -0.00001 -3.13722 D113 -3.14043 0.00000 0.00000 -0.00001 -0.00001 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00001 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 -0.00001 0.00000 -0.00001 -3.13979 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 0.000044 0.000004 NO Predicted change in Energy=-3.616929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992875 7.927694 6.677181 2 9 0 -2.007186 10.812285 2.835646 3 9 0 2.411831 9.469621 -0.000286 4 8 0 1.072991 8.393482 4.471028 5 7 0 1.117283 11.169594 5.084537 6 7 0 2.151545 10.906448 5.915146 7 7 0 2.700001 12.550468 4.462659 8 7 0 -0.511351 7.358200 6.486199 9 7 0 3.789778 4.281942 11.978656 10 6 0 3.071491 11.759051 5.503686 11 6 0 1.464446 12.145038 4.227316 12 6 0 -0.104915 10.396145 5.145235 13 6 0 -0.064502 9.169037 4.193336 14 6 0 -1.365180 8.319403 4.372099 15 6 0 -1.373687 7.104185 3.433492 16 6 0 -1.499337 7.859294 5.800305 17 6 0 -2.209235 7.235706 8.040505 18 6 0 -0.890919 7.007138 7.765305 19 6 0 2.997864 4.744315 11.268484 20 6 0 0.109715 6.429035 8.681389 21 6 0 -0.108384 6.398494 10.064208 22 6 0 0.832828 5.843657 10.916359 23 6 0 2.017538 5.316251 10.389649 24 6 0 2.251332 5.349043 9.010573 25 6 0 1.300654 5.902699 8.167356 26 6 0 0.062359 9.652428 2.751262 27 6 0 1.187873 9.325560 1.997004 28 6 0 1.313088 9.799798 0.701433 29 6 0 0.352708 10.600349 0.105720 30 6 0 -0.775824 10.932604 0.846815 31 6 0 -0.899425 10.457751 2.141245 32 1 0 4.042451 11.816346 5.975022 33 1 0 0.795225 12.524384 3.468586 34 1 0 0.904899 7.946756 5.320353 35 1 0 -2.219812 8.956957 4.135782 36 1 0 -2.757748 7.022099 8.945726 37 1 0 -1.011574 6.825607 10.485809 38 1 0 0.658231 5.825479 11.985912 39 1 0 3.170076 4.940586 8.605496 40 1 0 1.475500 5.924408 7.098207 41 1 0 1.961236 8.705595 2.429998 42 1 0 0.485173 10.953895 -0.909512 43 1 0 -1.559199 11.555841 0.432538 44 1 0 -0.946184 11.045223 4.900539 45 1 0 -0.210436 10.061432 6.177525 46 1 0 -0.494455 6.482349 3.614602 47 1 0 -2.270243 6.502753 3.599923 48 1 0 -1.365007 7.426583 2.389914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904064 0.000000 3 F 8.727940 5.419683 0.000000 4 O 4.649230 4.244122 4.789907 0.000000 5 N 5.471730 3.866198 5.515540 2.843440 0.000000 6 N 5.993224 5.175638 6.092992 3.092532 1.352352 7 N 7.660482 5.275042 5.430704 4.464053 2.190558 8 N 2.553186 5.243545 7.421427 2.764573 4.375366 9 N 9.348878 12.642974 13.126530 8.980544 10.104992 10 C 7.268626 5.814445 5.997528 4.048141 2.083765 11 C 6.607234 3.970542 5.091955 3.779789 1.344188 12 C 4.096391 3.020929 5.802486 2.419231 1.447645 13 C 4.035565 2.884027 4.879450 1.404453 2.488590 14 C 2.848900 2.997886 5.891227 2.441301 3.846268 15 C 3.717722 3.809035 5.631719 2.953812 5.045635 16 C 1.733276 4.215124 7.178944 2.944352 4.279849 17 C 1.718019 6.318488 9.539336 4.985441 5.939607 18 C 2.539617 6.326668 8.790697 4.078130 5.342792 19 C 8.191637 11.531849 12.233443 7.951539 9.113835 20 C 3.986088 7.607027 9.482424 4.744902 6.035349 21 C 4.704327 8.679810 10.820228 6.054691 7.004482 22 C 6.078638 9.902064 11.610942 6.935530 7.902953 23 C 6.760643 10.171911 11.196280 6.737329 7.950868 24 C 6.292524 9.279640 9.909616 5.591473 7.111866 25 C 4.975502 7.966993 8.981537 4.463034 6.105537 26 C 5.265169 2.373901 3.622769 2.358795 2.976378 27 C 6.429366 3.622440 2.346911 2.646273 3.596985 28 C 7.599714 4.074827 1.344865 4.030535 4.596333 29 C 7.843476 3.614763 2.351546 4.944187 5.069243 30 C 6.923725 2.342259 3.608191 4.795850 4.647397 31 C 5.599861 1.354630 4.065337 3.685040 3.638241 32 H 8.069105 6.889262 6.623469 4.774483 3.125358 33 H 6.765674 3.344459 4.896740 4.259859 2.133185 34 H 4.127225 4.781764 5.735779 0.974255 3.238426 35 H 2.848810 2.275479 6.230730 3.357447 4.114863 36 H 2.453912 7.229242 10.618193 6.047990 6.864864 37 H 4.432358 8.683884 11.343222 6.556008 7.250931 38 H 6.777352 10.756396 12.650052 7.952367 8.740667 39 H 7.114997 9.724817 9.754310 5.780492 7.443900 40 H 4.914956 7.361377 7.989609 3.627728 5.629846 41 H 6.571675 4.511216 2.587093 2.247709 3.718887 42 H 8.877648 4.500902 2.596492 5.987609 6.031145 43 H 7.363047 2.555093 4.506521 5.765271 5.380877 44 H 4.130907 2.333189 6.146289 3.360547 2.075384 45 H 3.541816 3.867847 6.737348 2.709497 2.045845 46 H 4.208386 4.652254 5.517037 2.615871 5.169977 47 H 3.467301 4.384676 6.609509 3.938387 5.954730 48 H 4.613213 3.474773 4.914423 3.348098 5.237641 6 7 8 9 10 6 N 0.000000 7 N 2.261266 0.000000 8 N 4.472939 6.431730 0.000000 9 N 9.128748 11.227036 7.624313 0.000000 10 C 1.320050 1.359442 5.759304 9.917073 0.000000 11 C 2.203402 1.321498 5.649792 11.283560 2.088229 12 C 2.438193 3.602024 3.345517 9.962317 3.474990 13 C 3.300619 4.375967 2.955677 9.967465 4.273130 14 C 4.630459 5.868204 2.474339 10.036652 5.726755 15 C 5.748311 6.878672 3.182322 10.375271 6.761146 16 C 4.756813 6.436680 1.302943 8.885055 6.015693 17 C 6.083412 8.071448 2.305142 7.760278 7.401498 18 C 5.280557 7.384489 1.379647 6.862066 6.587586 19 C 8.206483 10.360695 6.482070 1.159853 9.079914 20 C 5.645210 7.872688 2.463316 5.387471 6.875972 21 C 6.530210 8.781296 3.726334 4.831208 7.723053 22 C 7.237610 9.493044 4.871034 3.508701 8.324694 23 C 7.161665 9.377039 5.079543 2.595298 8.154332 24 C 6.362105 8.529088 4.247539 3.509278 7.352491 25 C 5.552835 7.737945 2.868473 4.832038 6.672920 26 C 3.993423 4.276059 4.420676 11.308429 4.590052 27 C 4.333555 4.331976 5.187557 11.482219 4.665481 28 C 5.395413 4.861742 6.538616 12.796737 5.476521 29 C 6.089248 5.319367 7.208929 13.881726 6.154056 30 C 5.853046 5.270026 6.681988 13.747505 6.096826 31 C 4.873610 4.767001 5.351304 12.526129 5.363540 32 H 2.099291 2.151359 6.393237 9.637152 1.080835 33 H 3.231560 2.148729 6.123936 12.219922 3.147817 34 H 3.266142 5.015197 1.926489 8.129353 4.388773 35 H 5.106409 6.101208 3.316523 10.930765 6.141725 36 H 6.955124 8.969269 3.347915 7.718628 8.262348 37 H 6.895618 9.100998 4.065803 5.634874 8.113683 38 H 8.056080 10.295321 5.827863 3.491296 9.113197 39 H 6.623209 8.677233 4.887656 3.492284 7.491489 40 H 5.165017 7.235343 2.525449 5.645561 6.255618 41 H 4.126284 4.411410 4.937806 10.681251 4.472562 42 H 7.025312 6.026171 8.283637 14.884228 6.961783 43 H 6.652092 5.947432 7.440766 14.657217 6.870308 44 H 3.262608 3.968900 4.037021 10.875249 4.124930 45 H 2.522271 4.196035 2.737388 9.113580 3.755931 46 H 5.645039 6.909835 3.002244 9.651624 6.642905 47 H 6.656200 7.875436 3.486558 10.576343 7.732212 48 H 6.074772 6.861105 4.184849 11.331573 6.938902 11 12 13 14 15 11 C 0.000000 12 C 2.522716 0.000000 13 C 3.345955 1.553557 0.000000 14 C 4.760591 2.549287 1.563841 0.000000 15 C 5.839123 3.921333 2.560263 1.535517 0.000000 16 C 5.442968 2.968020 2.521216 1.506477 2.487526 17 C 7.220656 4.774842 4.810234 3.917145 4.684016 18 C 6.668067 4.355219 4.256257 3.668897 4.359712 19 C 10.329575 8.891828 8.888980 8.909407 9.277206 20 C 7.372025 5.318685 5.261233 4.931408 5.495156 21 C 8.340616 6.338574 6.491915 6.137551 6.787149 22 C 9.211386 7.410154 7.553964 7.334023 7.902591 23 C 9.214803 7.603553 7.587697 7.528122 7.942622 24 C 8.347711 6.779821 6.569719 6.589206 6.879326 25 C 7.383599 5.594631 5.322165 5.229829 5.568226 26 C 3.218336 2.512410 1.526217 2.538096 3.003533 27 C 3.605584 3.567746 2.533144 3.629257 3.682336 28 C 4.237323 4.702525 3.806442 4.778962 4.685001 29 C 4.539777 5.064369 4.351015 5.133795 5.126175 30 C 4.232799 4.383414 3.849072 4.427616 4.658876 31 C 3.575823 3.107893 2.562999 3.125088 3.625084 32 H 3.131873 4.461632 5.200933 6.636297 7.615668 33 H 1.080478 2.854962 3.538750 4.813061 5.838148 34 H 4.374174 2.655165 1.924545 2.488234 3.076057 35 H 4.872986 2.750100 2.166484 1.092116 2.154508 36 H 8.144619 5.732839 5.869253 4.953818 5.683933 37 H 8.578797 6.487873 6.781137 6.303484 7.067101 38 H 10.039055 8.262459 8.510344 8.263413 8.882999 39 H 8.601265 7.243072 6.914437 7.064461 7.216410 40 H 6.851159 5.129157 4.619253 4.608376 4.789560 41 H 3.912405 3.807815 2.725390 3.871168 3.833175 42 H 5.363282 6.108949 5.433869 6.185449 6.094040 43 H 4.887732 5.066493 4.698358 5.102188 5.371907 44 H 2.733854 1.090372 2.190337 2.808007 4.226910 45 H 3.309072 1.090316 2.180521 2.761822 4.198593 46 H 6.023185 4.220471 2.781741 2.169500 1.092030 47 H 6.795358 4.715415 3.510912 2.171546 1.092351 48 H 5.800488 4.242396 2.824852 2.173979 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734914 6.613680 5.702216 0.000000 20 C 3.596572 2.537515 1.474680 4.227617 0.000000 21 C 4.716943 3.034778 2.503551 3.719593 1.400246 22 C 5.972921 4.411631 3.775465 2.453554 2.420878 23 C 6.316451 5.202731 4.266780 1.435444 2.792173 24 C 5.538474 4.939351 3.764799 2.453807 2.421005 25 C 4.155857 3.756638 2.486850 3.720130 1.399856 26 C 3.866638 6.243137 5.748644 10.259134 6.749734 27 C 4.882226 7.240976 6.555131 10.498772 7.364325 28 C 6.137898 8.534828 7.909164 11.834650 8.745847 29 C 6.585724 8.991395 8.551433 12.880112 9.539445 30 C 5.874161 8.214066 7.955377 12.694362 9.080025 31 C 4.527759 6.848244 6.598246 11.451581 7.747413 32 H 6.811769 8.020727 7.118407 8.895253 7.198191 33 H 5.697806 7.609161 7.193391 11.234746 8.049629 34 H 2.453233 4.195551 3.175788 7.072227 3.772579 35 H 2.120044 4.267280 4.329109 9.790094 5.699091 36 H 3.489723 1.079778 2.208771 6.611398 2.940059 37 H 4.822900 2.753559 2.729222 4.584752 2.161132 38 H 6.859536 5.077139 4.648625 2.675351 3.403678 39 H 6.179917 5.875694 4.633383 2.675758 3.403975 40 H 3.778622 4.023022 2.686496 4.593629 2.150926 41 H 4.904157 7.143611 6.283712 9.740902 6.905848 42 H 7.650914 10.059203 9.629277 13.898781 10.611348 43 H 6.517743 8.773100 8.654870 13.586076 9.854591 44 H 3.356442 5.095792 4.951370 9.788140 6.059616 45 H 2.579336 3.930728 3.508962 8.030118 4.423364 46 H 2.771834 4.805895 4.202490 8.590633 5.102959 47 H 2.697440 4.501079 4.416712 9.468468 5.611678 48 H 3.440357 5.716497 5.412534 10.249791 6.538545 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789221 2.426688 1.399137 0.000000 25 C 2.414385 2.789151 2.407578 1.386123 0.000000 26 C 8.006024 9.042630 8.998339 7.905042 6.702829 27 C 8.679158 9.581471 9.338062 8.132268 7.057049 28 C 10.062356 10.964780 10.698597 9.472662 8.421849 29 C 10.818488 11.820598 11.681291 10.510823 9.378513 30 C 10.293879 11.396528 11.419806 10.343441 9.121514 31 C 8.937375 10.064452 10.147900 9.122162 7.867838 32 H 7.956380 8.389964 8.114212 7.365370 6.877136 33 H 9.046838 10.005141 10.067391 9.182559 8.135147 34 H 5.091956 5.978586 5.818529 4.709428 3.527069 35 H 6.793386 8.061481 8.385746 7.534704 6.162448 36 H 2.942620 4.261966 5.272399 5.281496 4.281302 37 H 1.084400 2.133405 3.385694 3.873385 3.401968 38 H 2.146856 1.083863 2.157564 3.408460 3.872989 39 H 3.873195 3.408570 2.157005 1.083982 2.147642 40 H 3.395675 3.872703 3.390760 2.142453 1.083569 41 H 8.239369 9.026755 8.651408 7.392872 6.419491 42 H 11.896492 12.887460 12.720151 11.530038 10.419651 43 H 11.021441 12.176262 12.282899 11.252874 9.998210 44 H 6.996962 8.149310 8.469658 7.717704 6.493530 45 H 5.341707 6.429197 6.724776 6.024373 4.851586 46 H 6.461695 7.448843 7.319232 6.159564 4.928081 47 H 6.817000 7.974566 8.117466 7.144986 5.828621 48 H 7.844161 8.946306 8.938170 7.824782 6.542691 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825200 2.428898 1.384950 0.000000 30 C 2.443014 2.785970 2.380743 1.390396 0.000000 31 C 1.394882 2.378965 2.720509 2.394062 1.384308 32 H 5.560243 5.493383 6.271094 7.038576 7.091916 33 H 3.049554 3.542908 3.917740 3.899564 3.446105 34 H 3.196783 3.609131 4.993476 5.876978 5.634950 35 H 2.758420 4.040119 4.998651 5.055690 4.099461 36 H 7.296781 8.316165 9.604982 10.031178 9.209366 37 H 8.304665 9.118506 10.487320 11.129070 10.480134 38 H 10.013958 10.597611 11.981799 12.807486 12.337695 39 H 8.132122 8.174919 9.462270 10.593237 10.567475 40 H 5.898392 6.137820 7.480892 8.486458 8.320480 41 H 2.146029 1.081634 2.145999 3.402900 3.867498 42 H 3.908179 3.404864 2.147680 1.083161 2.162234 43 H 3.410120 3.868865 3.377281 2.162213 1.083387 44 H 2.752531 3.992737 4.928274 4.987517 4.058864 45 H 3.461355 4.469175 5.690093 6.121632 5.430936 46 H 3.332386 3.678410 4.770663 5.476118 5.248293 47 H 4.010200 4.743011 5.666745 5.989960 5.425538 48 H 2.668769 3.205883 3.956679 4.270934 3.875625 31 32 33 34 35 31 C 0.000000 32 H 6.400450 0.000000 33 H 2.984065 4.162694 0.000000 34 H 4.434796 5.024595 4.939206 0.000000 35 H 2.823825 7.125647 4.718277 3.491065 0.000000 36 H 7.845893 8.834738 8.538023 5.235771 5.212352 37 H 9.101473 8.414145 9.218569 5.622435 6.806272 38 H 10.990983 9.136423 10.836925 6.999309 8.928260 39 H 9.422659 7.413265 9.462651 4.996023 8.072204 40 H 7.124812 6.524241 7.562844 2.752497 5.623847 41 H 3.367018 5.155135 4.125700 3.169517 4.522615 42 H 3.386796 7.797106 4.661578 6.930388 6.062978 43 H 2.135599 7.884509 3.962193 6.556525 4.572158 44 H 2.821527 5.160971 2.696463 3.633628 2.562779 45 H 4.113798 4.605190 3.796819 2.539798 3.070207 46 H 4.258944 7.389629 6.179869 2.648068 3.061400 47 H 4.432707 8.586354 6.758283 3.889287 2.512530 48 H 3.076781 7.833493 5.640719 3.743064 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336576 0.000000 38 H 4.726896 2.457400 0.000000 39 H 6.291864 4.957326 4.303442 0.000000 40 H 4.747488 4.298086 4.956549 2.472127 0.000000 41 H 8.219348 8.790224 10.065206 7.333032 5.455558 42 H 11.095102 12.212140 13.878853 11.571689 9.507895 43 H 9.719348 11.123996 13.085660 11.529306 9.238701 44 H 5.985886 7.000334 8.945523 8.242384 6.075940 45 H 4.836247 5.447357 7.241218 6.598937 4.561251 46 H 5.816761 6.899183 8.475789 6.380819 4.040733 47 H 5.393051 7.007418 8.908394 7.556005 5.157816 48 H 6.714314 8.125860 9.936811 8.085829 5.700266 41 42 43 44 45 41 H 0.000000 42 H 4.287884 0.000000 43 H 4.950477 2.518510 0.000000 44 H 4.475547 5.984465 4.538673 0.000000 45 H 4.538547 7.176800 6.087470 1.771965 0.000000 46 H 3.518029 6.435993 6.082724 4.762091 4.411244 47 H 4.911889 6.909413 6.005965 4.907012 4.852941 48 H 3.563898 5.172167 4.573817 4.424161 4.756202 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774627 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319158 0.0729734 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4759144326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4334584606 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000086 0.000007 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 4.24D-15 for 3634 726. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 3634 726. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000281 0.000002593 0.000001424 2 9 0.000000001 0.000001980 0.000001507 3 9 -0.000001416 -0.000000400 -0.000000927 4 8 -0.000000481 0.000001560 -0.000000160 5 7 0.000000173 -0.000002593 -0.000000176 6 7 0.000002739 -0.000003242 0.000001102 7 7 0.000002601 -0.000001812 0.000000484 8 7 0.000000046 -0.000000504 -0.000000402 9 7 0.000002181 -0.000004167 0.000000357 10 6 0.000002145 0.000000550 -0.000001719 11 6 0.000000900 0.000000745 -0.000001097 12 6 0.000001159 0.000000734 -0.000000143 13 6 -0.000000558 0.000001009 0.000000785 14 6 -0.000000933 0.000002646 -0.000000215 15 6 -0.000002668 0.000001332 0.000000494 16 6 -0.000000935 -0.000000220 0.000000907 17 6 0.000000392 -0.000000056 -0.000000286 18 6 0.000000521 0.000002047 0.000002022 19 6 -0.000002866 -0.000001370 -0.000004480 20 6 -0.000000669 0.000000903 0.000000211 21 6 -0.000000661 -0.000000497 -0.000001455 22 6 0.000000796 -0.000000916 0.000000732 23 6 0.000000491 -0.000001711 -0.000000076 24 6 -0.000001235 -0.000002260 -0.000003078 25 6 0.000000411 -0.000001131 -0.000000314 26 6 -0.000000263 -0.000000204 -0.000000025 27 6 -0.000001194 0.000000483 -0.000000312 28 6 -0.000000897 -0.000000029 -0.000000075 29 6 -0.000001765 0.000000618 0.000000570 30 6 0.000000573 0.000001485 -0.000000022 31 6 0.000000684 0.000000931 0.000000618 32 1 0.000002211 -0.000003031 -0.000001058 33 1 0.000002047 -0.000000288 -0.000000021 34 1 -0.000000574 -0.000000829 0.000000182 35 1 0.000000170 0.000001403 0.000000983 36 1 0.000000608 0.000001297 0.000001022 37 1 0.000001402 -0.000000111 0.000000018 38 1 0.000001058 -0.000001153 -0.000000655 39 1 -0.000001017 -0.000002085 -0.000001460 40 1 -0.000001075 -0.000001115 -0.000000552 41 1 -0.000001007 -0.000000694 -0.000000374 42 1 -0.000000971 0.000000977 0.000000395 43 1 -0.000000040 0.000001963 0.000001494 44 1 0.000001786 0.000000204 0.000001221 45 1 0.000001401 0.000000339 0.000000572 46 1 -0.000001621 0.000000823 0.000000258 47 1 -0.000001639 0.000002211 0.000000765 48 1 -0.000001730 0.000001587 0.000000961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004480 RMS 0.000001359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003402 RMS 0.000000500 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 DE= 2.50D-10 DEPred=-3.62D-11 R=-6.90D+00 Trust test=-6.90D+00 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00000 0.00122 0.00222 0.00299 0.00450 Eigenvalues --- 0.00476 0.00584 0.00728 0.00940 0.01253 Eigenvalues --- 0.01503 0.01531 0.01604 0.01704 0.01791 Eigenvalues --- 0.01878 0.01935 0.01964 0.02039 0.02073 Eigenvalues --- 0.02107 0.02146 0.02190 0.02205 0.02245 Eigenvalues --- 0.02272 0.02429 0.02542 0.02637 0.02729 Eigenvalues --- 0.03151 0.03207 0.03581 0.03997 0.04168 Eigenvalues --- 0.04493 0.04793 0.04966 0.05265 0.05364 Eigenvalues --- 0.05424 0.05597 0.06229 0.06667 0.06921 Eigenvalues --- 0.07347 0.07881 0.08332 0.08521 0.10805 Eigenvalues --- 0.11374 0.12271 0.12779 0.13395 0.13976 Eigenvalues --- 0.14146 0.14511 0.14745 0.14862 0.15178 Eigenvalues --- 0.15403 0.15597 0.15823 0.15934 0.16118 Eigenvalues --- 0.16262 0.17249 0.17737 0.18204 0.19506 Eigenvalues --- 0.19885 0.19953 0.20817 0.20950 0.21515 Eigenvalues --- 0.21934 0.22393 0.22502 0.22713 0.23083 Eigenvalues --- 0.24006 0.24379 0.24893 0.25388 0.25969 Eigenvalues --- 0.26525 0.26944 0.28751 0.29199 0.29929 Eigenvalues --- 0.30506 0.31006 0.32144 0.32828 0.33075 Eigenvalues --- 0.33974 0.34246 0.34345 0.34678 0.34824 Eigenvalues --- 0.34965 0.35310 0.35505 0.35512 0.35590 Eigenvalues --- 0.35630 0.35726 0.35915 0.36000 0.36875 Eigenvalues --- 0.37022 0.37292 0.38116 0.38501 0.39730 Eigenvalues --- 0.40343 0.40510 0.41958 0.42260 0.43134 Eigenvalues --- 0.43700 0.43816 0.45287 0.45941 0.46855 Eigenvalues --- 0.47300 0.47632 0.48091 0.49031 0.49792 Eigenvalues --- 0.50433 0.51382 0.52178 0.53107 0.58027 Eigenvalues --- 0.59474 0.63800 1.24003 Eigenvalue 1 is 6.43D-09 Eigenvector: D30 D36 D31 D32 D37 1 0.22074 0.21798 0.21659 0.21622 0.21383 D38 D107 D73 D33 D34 1 0.21346 -0.18100 0.17228 0.15921 0.15506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 228 227 226 225 224 RFO step: Lambda=-1.21951449D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.10023 0.18451 0.02804 0.04485 0.64237 Iteration 1 RMS(Cart)= 0.00005449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54142 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55557 0.00000 0.00000 0.00000 0.00001 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00001 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49453 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11294 0.00000 0.00000 0.00000 0.00001 2.11294 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12277 0.00000 -0.00001 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86024 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89711 A21 1.91356 0.00000 -0.00001 0.00000 -0.00001 1.91356 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91501 0.00000 0.00001 0.00000 0.00001 1.91502 A25 1.90809 0.00000 0.00000 0.00000 -0.00001 1.90808 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94411 0.00000 0.00000 0.00000 -0.00001 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92284 0.00000 0.00000 0.00000 0.00000 1.92284 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 -0.00001 1.92876 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89868 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15197 0.00000 0.00000 0.00000 0.00000 2.15197 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A44 2.24728 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09959 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09158 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14149 0.00000 -0.00001 -0.00001 -0.00001 3.14148 A85 3.14191 0.00000 -0.00001 -0.00001 -0.00002 3.14190 D1 0.00025 0.00000 0.00000 -0.00001 -0.00001 0.00024 D2 3.12762 0.00000 0.00000 0.00000 0.00001 3.12763 D3 0.00806 0.00000 0.00001 0.00000 0.00001 0.00807 D4 -3.11308 0.00000 0.00000 0.00000 0.00001 -3.11307 D5 1.26405 0.00000 0.00000 0.00001 0.00002 1.26407 D6 -0.84941 0.00000 0.00000 0.00001 0.00001 -0.84940 D7 -2.95042 0.00000 0.00000 0.00001 0.00001 -2.95042 D8 0.00509 0.00000 0.00000 -0.00001 -0.00001 0.00508 D9 3.08664 0.00000 0.00001 -0.00001 0.00000 3.08663 D10 -0.00610 0.00000 0.00000 0.00001 0.00001 -0.00610 D11 -3.14018 0.00000 -0.00001 0.00000 -0.00001 -3.14019 D12 -3.08128 0.00000 -0.00001 0.00001 0.00000 -3.08128 D13 0.06783 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0.00000 -0.00002 -0.00001 -0.00003 3.10869 D107 -3.13280 0.00000 0.00001 -0.00002 -0.00001 -3.13282 D108 -0.00193 0.00000 0.00000 -0.00001 -0.00001 -0.00194 D109 3.13918 0.00000 0.00000 0.00001 0.00001 3.13919 D110 -0.00043 0.00000 0.00000 0.00000 0.00001 -0.00042 D111 0.00239 0.00000 0.00000 0.00000 0.00001 0.00240 D112 -3.13722 0.00000 0.00001 -0.00001 0.00000 -3.13722 D113 -3.14043 0.00000 0.00001 -0.00002 -0.00001 -3.14045 D114 0.00061 0.00000 0.00000 -0.00001 -0.00001 0.00060 D115 -0.00083 0.00000 0.00000 -0.00001 -0.00001 -0.00084 D116 3.14022 0.00000 -0.00001 0.00000 -0.00001 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14117 0.00000 -0.00001 0.00001 0.00000 3.14117 D119 -3.14035 0.00000 0.00000 -0.00001 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13177 0.00000 0.00000 0.00001 0.00001 3.13178 D122 0.00071 0.00000 0.00000 0.00001 0.00001 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13979 0.00000 0.00001 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000416 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.088757D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992889 7.927644 6.677177 2 9 0 -2.007184 10.812279 2.835667 3 9 0 2.411854 9.469658 -0.000255 4 8 0 1.072986 8.393458 4.471036 5 7 0 1.117282 11.169586 5.084496 6 7 0 2.151602 10.906449 5.915041 7 7 0 2.699942 12.550498 4.462539 8 7 0 -0.511352 7.358196 6.486210 9 7 0 3.789749 4.281945 11.978699 10 6 0 3.071508 11.759073 5.503531 11 6 0 1.464378 12.145052 4.227267 12 6 0 -0.104901 10.396119 5.145252 13 6 0 -0.064504 9.169017 4.193348 14 6 0 -1.365186 8.319387 4.372104 15 6 0 -1.373689 7.104176 3.433489 16 6 0 -1.499346 7.859265 5.800308 17 6 0 -2.209244 7.235667 8.040502 18 6 0 -0.890921 7.007132 7.765314 19 6 0 2.997843 4.744306 11.268508 20 6 0 0.109713 6.429040 8.681402 21 6 0 -0.108389 6.398506 10.064219 22 6 0 0.832823 5.843672 10.916376 23 6 0 2.017525 5.316247 10.389670 24 6 0 2.251317 5.349023 9.010592 25 6 0 1.300650 5.902692 8.167373 26 6 0 0.062363 9.652420 2.751279 27 6 0 1.187882 9.325565 1.997023 28 6 0 1.313114 9.799835 0.701467 29 6 0 0.352750 10.600414 0.105767 30 6 0 -0.775788 10.932657 0.846856 31 6 0 -0.899410 10.457765 2.141272 32 1 0 4.042499 11.816369 5.974802 33 1 0 0.795107 12.524387 3.468573 34 1 0 0.904885 7.946719 5.320354 35 1 0 -2.219818 8.956941 4.135785 36 1 0 -2.757758 7.022045 8.945720 37 1 0 -1.011580 6.825618 10.485815 38 1 0 0.658228 5.825506 11.985929 39 1 0 3.170055 4.940548 8.605518 40 1 0 1.475495 5.924390 7.098224 41 1 0 1.961233 8.705578 2.430009 42 1 0 0.485229 10.953990 -0.909453 43 1 0 -1.559154 11.555912 0.432588 44 1 0 -0.946190 11.045186 4.900594 45 1 0 -0.210368 10.061402 6.177545 46 1 0 -0.494464 6.482333 3.614610 47 1 0 -2.270253 6.502753 3.599901 48 1 0 -1.364988 7.426587 2.389915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904074 0.000000 3 F 8.727953 5.419684 0.000000 4 O 4.649234 4.244122 4.789908 0.000000 5 N 5.471776 3.866160 5.515466 2.843445 0.000000 6 N 5.993323 5.175608 6.092850 3.092521 1.352355 7 N 7.660530 5.274955 5.430570 4.464083 2.190561 8 N 2.553187 5.243536 7.421431 2.764566 4.375380 9 N 9.348874 12.642972 13.126549 8.980554 10.105034 10 C 7.268714 5.814381 5.997351 4.048148 2.083767 11 C 6.607255 3.970463 5.091894 3.779823 1.344191 12 C 4.096418 3.020936 5.802467 2.419222 1.447644 13 C 4.035573 2.884028 4.879451 1.404451 2.488582 14 C 2.848902 2.997885 5.891237 2.441302 3.846270 15 C 3.717718 3.809034 5.631735 2.953806 5.045624 16 C 1.733277 4.215126 7.178954 2.944353 4.279878 17 C 1.718019 6.318489 9.539342 4.985439 5.939652 18 C 2.539618 6.326659 8.790701 4.078124 5.342817 19 C 8.191632 11.531843 12.233452 7.951542 9.113876 20 C 3.986085 7.607014 9.482425 4.744894 6.035372 21 C 4.704324 8.679792 10.820224 6.054683 7.004507 22 C 6.078637 9.902048 11.610941 6.935525 7.902981 23 C 6.760640 10.171903 11.196287 6.737330 7.950905 24 C 6.292521 9.279639 9.909630 5.591478 7.111907 25 C 4.975500 7.966989 8.981546 4.463033 6.105566 26 C 5.265177 2.373903 3.622769 2.358794 2.976331 27 C 6.429376 3.622442 2.346911 2.646273 3.596927 28 C 7.599729 4.074829 1.344864 4.030534 4.596250 29 C 7.843496 3.614765 2.351544 4.944185 5.069143 30 C 6.923748 2.342262 3.608189 4.795850 4.647304 31 C 5.599876 1.354632 4.065337 3.685039 3.638173 32 H 8.069213 6.889196 6.623244 4.774478 3.125358 33 H 6.765655 3.344356 4.896734 4.259896 2.133187 34 H 4.127224 4.781762 5.735780 0.974256 3.238458 35 H 2.848818 2.275479 6.230738 3.357449 4.114862 36 H 2.453912 7.229245 10.618200 6.047989 6.864917 37 H 4.432356 8.683863 11.343215 6.555998 7.250956 38 H 6.777351 10.756376 12.650046 7.952360 8.740692 39 H 7.114993 9.724825 9.754334 5.780505 7.443950 40 H 4.914953 7.361380 7.989625 3.627731 5.629876 41 H 6.571677 4.511217 2.587095 2.247708 3.718856 42 H 8.877670 4.500903 2.596491 5.987607 6.031036 43 H 7.363071 2.555094 4.506519 5.765270 5.380781 44 H 4.130895 2.333212 6.146305 3.360543 2.075382 45 H 3.541889 3.867882 6.737315 2.709465 2.045845 46 H 4.208369 4.652258 5.517068 2.615868 5.169975 47 H 3.467297 4.384664 6.609521 3.938386 5.954725 48 H 4.613213 3.474770 4.914427 3.348077 5.237602 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472993 6.431770 0.000000 9 N 9.128829 11.227168 7.624318 0.000000 10 C 1.320051 1.359440 5.759364 9.917213 0.000000 11 C 2.203405 1.321499 5.649807 11.283638 2.088228 12 C 2.438200 3.602026 3.345498 9.962300 3.474994 13 C 3.300609 4.375961 2.955666 9.967468 4.273119 14 C 4.630480 5.868198 2.474342 10.036662 5.726764 15 C 5.748309 6.878651 3.182335 10.375292 6.761133 16 C 4.756881 6.436716 1.302944 8.885058 6.015753 17 C 6.083519 8.071515 2.305141 7.760269 7.401606 18 C 5.280637 7.384547 1.379647 6.862064 6.587674 19 C 8.206567 10.360820 6.482071 1.159855 9.080052 20 C 5.645287 7.872760 2.463315 5.387471 6.876071 21 C 6.530298 8.781375 3.726330 4.831204 7.723167 22 C 7.237696 9.493138 4.871033 3.508694 8.324817 23 C 7.161748 9.377151 5.079544 2.595298 8.154462 24 C 6.362183 8.529202 4.247543 3.509285 7.352614 25 C 5.552901 7.738032 2.868476 4.832042 6.673020 26 C 3.993356 4.275989 4.420670 11.308434 4.589971 27 C 4.333453 4.331891 5.187556 11.482232 4.665362 28 C 5.395277 4.861594 6.538619 12.796749 5.476348 29 C 6.089105 5.319173 7.208933 13.881734 6.153860 30 C 5.852930 5.269845 6.681992 13.747509 6.096660 31 C 4.873533 4.766880 5.351300 12.526130 5.363430 32 H 2.099289 2.151358 6.393310 9.637334 1.080834 33 H 3.231564 2.148731 6.123928 12.219982 3.147818 34 H 3.266184 5.015262 1.926476 8.129364 4.388833 35 H 5.106432 6.101185 3.316525 10.930772 6.141727 36 H 6.955245 8.969347 3.347913 7.718611 8.262472 37 H 6.895715 9.101072 4.065797 5.634867 8.113800 38 H 8.056167 10.295412 5.827861 3.491283 9.113321 39 H 6.623284 8.677363 4.887663 3.492295 7.491617 40 H 5.165071 7.235428 2.525455 5.645567 6.255704 41 H 4.126199 4.411380 4.937802 10.681267 4.472480 42 H 7.025153 6.025951 8.283643 14.884236 6.961563 43 H 6.651977 5.947235 7.440770 14.657218 6.870136 44 H 3.262616 3.968896 4.036974 10.875206 4.124932 45 H 2.522284 4.196040 2.737369 9.113531 3.755941 46 H 5.645038 6.909836 3.002251 9.651641 6.642904 47 H 6.656216 7.875417 3.486588 10.576382 7.732213 48 H 6.074731 6.861041 4.184854 11.331586 6.938843 11 12 13 14 15 11 C 0.000000 12 C 2.522716 0.000000 13 C 3.345955 1.553555 0.000000 14 C 4.760580 2.549293 1.563841 0.000000 15 C 5.839104 3.921332 2.560258 1.535516 0.000000 16 C 5.442984 2.968030 2.521218 1.506478 2.487525 17 C 7.220687 4.774850 4.810234 3.917146 4.684017 18 C 6.668090 4.355203 4.256249 3.668899 4.359724 19 C 10.329648 8.891810 8.888977 8.909412 9.277220 20 C 7.372057 5.318660 5.261222 4.931409 5.495170 21 C 8.340647 6.338547 6.491902 6.137549 6.787160 22 C 9.211429 7.410127 7.553954 7.334024 7.902605 23 C 9.214866 7.603533 7.587693 7.528126 7.942636 24 C 8.347783 6.779809 6.569720 6.589214 6.879339 25 C 7.383651 5.594612 5.322161 5.229835 5.568242 26 C 3.218291 2.512403 1.526216 2.538099 3.003532 27 C 3.605543 3.567733 2.533145 3.629264 3.682343 28 C 4.237239 4.702504 3.806442 4.778974 4.685022 29 C 4.539646 5.064345 4.351014 5.133812 5.126208 30 C 4.232661 4.383396 3.849073 4.427634 4.658908 31 C 3.575724 3.107884 2.562998 3.125095 3.625097 32 H 3.131871 4.461635 5.200915 6.636308 7.615650 33 H 1.080479 2.854958 3.538748 4.813030 5.838115 34 H 4.374227 2.655163 1.924544 2.488229 3.076043 35 H 4.872958 2.750115 2.166488 1.092116 2.154506 36 H 8.144656 5.732852 5.869254 4.953818 5.683932 37 H 8.578821 6.487848 6.781122 6.303480 7.067109 38 H 10.039092 8.262429 8.510330 8.263412 8.883013 39 H 8.601354 7.243069 6.914446 7.064472 7.216425 40 H 6.851215 5.129144 4.619254 4.608385 4.789575 41 H 3.912414 3.807805 2.725390 3.871168 3.833166 42 H 5.363139 6.108922 5.433868 6.185468 6.094078 43 H 4.887578 5.066475 4.698358 5.102206 5.371942 44 H 2.733845 1.090372 2.190337 2.807996 4.226903 45 H 3.309071 1.090316 2.180519 2.761854 4.198612 46 H 6.023188 4.220468 2.781740 2.169498 1.092030 47 H 6.795336 4.715417 3.510907 2.171543 1.092350 48 H 5.800438 4.242384 2.824835 2.173974 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365991 0.000000 19 C 7.734914 6.613671 5.702213 0.000000 20 C 3.596571 2.537511 1.474678 4.227616 0.000000 21 C 4.716940 3.034775 2.503547 3.719591 1.400244 22 C 5.972921 4.411629 3.775463 2.453551 2.420878 23 C 6.316452 5.202724 4.266777 1.435443 2.792173 24 C 5.538476 4.939343 3.764798 2.453807 2.421006 25 C 4.155858 3.756631 2.486850 3.720129 1.399857 26 C 3.866641 6.243138 5.748639 10.259133 6.749725 27 C 4.882233 7.240979 6.555130 10.498777 7.364322 28 C 6.137908 8.534835 7.909166 11.834654 8.745845 29 C 6.585738 8.991405 8.551436 12.880113 9.539442 30 C 5.874177 8.214078 7.955380 12.694361 9.080022 31 C 4.527767 6.848248 6.598242 11.451578 7.747404 32 H 6.811840 8.020862 7.118520 8.895432 7.198320 33 H 5.697794 7.609153 7.193384 11.234798 8.049634 34 H 2.453228 4.195546 3.175779 7.072232 3.772572 35 H 2.120049 4.267284 4.329111 9.790098 5.699091 36 H 3.489722 1.079778 2.208769 6.611383 2.940053 37 H 4.822896 2.753560 2.729218 4.584750 2.161129 38 H 6.859535 5.077139 4.648622 2.675347 3.403677 39 H 6.179921 5.875685 4.633383 2.675759 3.403977 40 H 3.778625 4.023013 2.686496 4.593627 2.150926 41 H 4.904158 7.143609 6.283707 9.740909 6.905843 42 H 7.650931 10.059215 9.629282 13.898782 10.611348 43 H 6.517760 8.773112 8.654872 13.586072 9.854587 44 H 3.356420 5.095760 4.951319 9.788095 6.059558 45 H 2.579375 3.930762 3.508950 8.030070 4.423325 46 H 2.771824 4.805883 4.202492 8.590641 5.102966 47 H 2.697446 4.501092 4.416744 9.468501 5.611714 48 H 3.440354 5.716498 5.412540 10.249797 6.538551 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399684 0.000000 24 C 2.789222 2.426689 1.399139 0.000000 25 C 2.414383 2.789151 2.407577 1.386122 0.000000 26 C 8.006011 9.042620 8.998337 7.905046 6.702827 27 C 8.679150 9.581467 9.338065 8.132277 7.057053 28 C 10.062348 10.964774 10.698599 9.472672 8.421855 29 C 10.818478 11.820590 11.681291 10.510832 9.378519 30 C 10.293869 11.396518 11.419805 10.343448 9.121519 31 C 8.937360 10.064440 10.147896 9.122165 7.867837 32 H 7.956535 8.390130 8.114380 7.365522 6.877258 33 H 9.046838 10.005155 10.067431 9.182612 8.135179 34 H 5.091949 5.978584 5.818532 4.709433 3.527066 35 H 6.793383 8.061481 8.385750 7.534711 6.162454 36 H 2.942618 4.261962 5.272387 5.281482 4.281291 37 H 1.084400 2.133406 3.385693 3.873386 3.401966 38 H 2.146858 1.083862 2.157563 3.408460 3.872987 39 H 3.873195 3.408570 2.157005 1.083981 2.147642 40 H 3.395673 3.872703 3.390759 2.142451 1.083569 41 H 8.239362 9.026751 8.651412 7.392880 6.419493 42 H 11.896483 12.887452 12.720151 11.530049 10.419659 43 H 11.021429 12.176250 12.282896 11.252880 9.998214 44 H 6.996898 8.149250 8.469610 7.717669 6.493488 45 H 5.341671 6.429153 6.724730 6.024331 4.851542 46 H 6.461699 7.448851 7.319241 6.159572 4.928091 47 H 6.817033 7.974602 8.117499 7.145017 5.828656 48 H 7.844166 8.946313 8.938176 7.824787 6.542698 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405794 1.385309 0.000000 29 C 2.825200 2.428897 1.384950 0.000000 30 C 2.443017 2.785970 2.380743 1.390395 0.000000 31 C 1.394882 2.378965 2.720510 2.394062 1.384310 32 H 5.560149 5.493238 6.270886 7.038350 7.091732 33 H 3.049527 3.542907 3.917703 3.899464 3.445970 34 H 3.196780 3.609131 4.993476 5.876978 5.634951 35 H 2.758423 4.040125 4.998663 5.055706 4.099480 36 H 7.296783 8.316169 9.604990 10.031189 9.209380 37 H 8.304650 9.118495 10.487309 11.129056 10.480119 38 H 10.013944 10.597603 11.981788 12.807471 12.337679 39 H 8.132134 8.174937 9.462290 10.593256 10.567492 40 H 5.898397 6.137831 7.480905 8.486473 8.320494 41 H 2.146027 1.081634 2.146000 3.402900 3.867498 42 H 3.908179 3.404863 2.147680 1.083161 2.162231 43 H 3.410121 3.868865 3.377281 2.162213 1.083387 44 H 2.752549 3.992753 4.928288 4.987528 4.058877 45 H 3.461350 4.469152 5.690065 6.121611 5.430932 46 H 3.332394 3.678429 4.770698 5.476161 5.248332 47 H 4.010194 4.743014 5.666762 5.989987 5.425563 48 H 2.668754 3.205874 3.956690 4.270965 3.875657 31 32 33 34 35 31 C 0.000000 32 H 6.400330 0.000000 33 H 2.983964 4.162694 0.000000 34 H 4.434794 5.024650 4.939249 0.000000 35 H 2.823834 7.125653 4.718222 3.491063 0.000000 36 H 7.845900 8.834896 8.538018 5.235767 5.212357 37 H 9.101455 8.414306 9.218555 5.622428 6.806266 38 H 10.990966 9.136595 10.836931 6.999305 8.928258 39 H 9.422670 7.413416 9.462726 4.996035 8.072215 40 H 7.124819 6.524339 7.562886 2.752496 5.623855 41 H 3.367018 5.155021 4.125744 3.169516 4.522615 42 H 3.386796 7.796848 4.661468 6.930388 6.062996 43 H 2.135600 7.884319 3.962032 6.556525 4.572177 44 H 2.821544 5.160975 2.696448 3.633617 2.562777 45 H 4.113804 4.605202 3.796814 2.539773 3.070261 46 H 4.258963 7.389620 6.179865 2.648050 3.061398 47 H 4.432712 8.586356 6.758236 3.889280 2.512520 48 H 3.076789 7.833423 5.640663 3.743038 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336583 0.000000 38 H 4.726896 2.457402 0.000000 39 H 6.291847 4.957325 4.303441 0.000000 40 H 4.747475 4.298084 4.956547 2.472128 0.000000 41 H 8.219346 8.790215 10.065200 7.333049 5.455564 42 H 11.095116 12.212127 13.878838 11.571709 9.507912 43 H 9.719363 11.123979 13.085642 11.529321 9.238714 44 H 5.985857 7.000266 8.945456 8.242362 6.075910 45 H 4.836288 5.447333 7.241174 6.598898 4.561211 46 H 5.816745 6.899183 8.475796 6.380828 4.040744 47 H 5.393061 7.007447 8.908431 7.556033 5.157848 48 H 6.714315 8.125863 9.936817 8.085835 5.700273 41 42 43 44 45 41 H 0.000000 42 H 4.287884 0.000000 43 H 4.950477 2.518509 0.000000 44 H 4.475562 5.984473 4.538683 0.000000 45 H 4.538516 7.176775 6.087472 1.771968 0.000000 46 H 3.518031 6.436044 6.082765 4.762083 4.411245 47 H 4.911879 6.909447 6.005993 4.906999 4.852974 48 H 3.563870 5.172206 4.573856 4.424156 4.756210 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774627 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319177 0.0729733 0.0655464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4777164617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4352602595 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000053 -0.000009 0.000005 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 2735 2592. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2908 1512. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000246 0.000001693 0.000000919 2 9 0.000001526 0.000002081 0.000001038 3 9 -0.000000602 -0.000000294 -0.000000941 4 8 -0.000000187 -0.000000559 -0.000000077 5 7 0.000002789 0.000000788 0.000000055 6 7 0.000001416 -0.000002106 -0.000001045 7 7 0.000001302 -0.000001963 0.000000153 8 7 -0.000001159 -0.000000371 -0.000001462 9 7 -0.000000424 -0.000003275 -0.000002569 10 6 0.000001891 -0.000001031 -0.000000627 11 6 0.000000550 -0.000001432 -0.000000953 12 6 0.000001347 0.000001126 0.000000401 13 6 -0.000000977 0.000000730 0.000000430 14 6 0.000000205 0.000001908 0.000000713 15 6 -0.000002692 0.000001453 0.000000472 16 6 -0.000000068 0.000002031 0.000001505 17 6 -0.000000984 0.000001215 0.000000736 18 6 0.000000550 0.000001002 0.000000442 19 6 0.000000235 -0.000001999 -0.000000648 20 6 0.000000773 -0.000000621 -0.000000404 21 6 0.000000292 -0.000000554 0.000000860 22 6 -0.000000370 -0.000000992 -0.000000678 23 6 0.000000847 -0.000002199 -0.000001557 24 6 -0.000001691 -0.000000971 -0.000001548 25 6 -0.000000131 -0.000001816 -0.000000909 26 6 -0.000001236 0.000001166 -0.000000995 27 6 -0.000001504 -0.000000255 0.000000386 28 6 -0.000001492 -0.000000356 -0.000000388 29 6 -0.000001588 0.000001140 0.000000069 30 6 -0.000000688 0.000000545 0.000002564 31 6 0.000000268 0.000000796 -0.000000296 32 1 0.000002498 -0.000002432 -0.000000627 33 1 0.000002602 -0.000000016 0.000000995 34 1 -0.000000164 -0.000000214 -0.000000113 35 1 0.000000206 0.000001749 0.000001343 36 1 0.000000631 0.000001402 0.000001078 37 1 0.000001143 0.000000457 0.000000340 38 1 0.000000798 -0.000001264 -0.000000238 39 1 -0.000000718 -0.000002164 -0.000001743 40 1 -0.000001041 -0.000000892 -0.000000690 41 1 -0.000000735 -0.000000397 -0.000000349 42 1 -0.000000818 0.000000793 0.000000137 43 1 -0.000000021 0.000002038 0.000001327 44 1 0.000001603 0.000000338 0.000001179 45 1 0.000000851 0.000000163 0.000000586 46 1 -0.000001653 0.000000632 0.000000022 47 1 -0.000001845 0.000001762 0.000000674 48 1 -0.000001781 0.000001163 0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003275 RMS 0.000001215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001846 RMS 0.000000353 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 DE= -1.29D-10 DEPred=-2.09D-10 R= 6.16D-01 Trust test= 6.16D-01 RLast= 2.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00000 0.00206 0.00288 0.00377 0.00407 Eigenvalues --- 0.00524 0.00660 0.00834 0.01040 0.01253 Eigenvalues --- 0.01567 0.01591 0.01634 0.01774 0.01836 Eigenvalues --- 0.01923 0.01934 0.02020 0.02056 0.02085 Eigenvalues --- 0.02105 0.02177 0.02193 0.02225 0.02270 Eigenvalues --- 0.02408 0.02424 0.02502 0.02675 0.02895 Eigenvalues --- 0.03179 0.03594 0.03696 0.03927 0.04123 Eigenvalues --- 0.04778 0.04868 0.04975 0.05275 0.05379 Eigenvalues --- 0.05584 0.05752 0.06177 0.06747 0.06942 Eigenvalues --- 0.07176 0.07964 0.08214 0.08518 0.10844 Eigenvalues --- 0.11349 0.11733 0.12775 0.13180 0.13808 Eigenvalues --- 0.14155 0.14290 0.14564 0.14910 0.15075 Eigenvalues --- 0.15418 0.15692 0.15884 0.15968 0.16059 Eigenvalues --- 0.16967 0.17136 0.17992 0.18488 0.19254 Eigenvalues --- 0.19696 0.20138 0.20518 0.20988 0.21245 Eigenvalues --- 0.21902 0.22465 0.22637 0.22813 0.23118 Eigenvalues --- 0.23936 0.24446 0.24786 0.25595 0.26102 Eigenvalues --- 0.26500 0.27016 0.28127 0.29206 0.29948 Eigenvalues --- 0.30893 0.31362 0.32422 0.32991 0.33544 Eigenvalues --- 0.34083 0.34246 0.34530 0.34709 0.34927 Eigenvalues --- 0.35073 0.35432 0.35504 0.35528 0.35565 Eigenvalues --- 0.35687 0.35894 0.36164 0.36419 0.36964 Eigenvalues --- 0.37172 0.37716 0.38184 0.38679 0.39522 Eigenvalues --- 0.40524 0.41550 0.41663 0.42157 0.42760 Eigenvalues --- 0.43506 0.44230 0.44971 0.45973 0.46909 Eigenvalues --- 0.47655 0.48006 0.48383 0.48972 0.49349 Eigenvalues --- 0.50981 0.51327 0.52175 0.52704 0.58270 Eigenvalues --- 0.59516 0.64140 1.25268 Eigenvalue 1 is 1.03D-07 Eigenvector: D76 D75 D74 D116 D108 1 0.26113 0.21713 0.20909 0.19005 0.17749 D5 D34 D124 D73 D35 1 0.17678 0.17443 -0.16792 0.16509 0.15872 En-DIIS/RFO-DIIS IScMMF= 0 using points: 229 228 227 226 225 RFO step: Lambda=-7.13578441D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.05121 0.04291 0.59642 0.35084 0.06104 Iteration 1 RMS(Cart)= 0.00003254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24658 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54142 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49453 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46220 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 -0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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-0.00001 -0.00002 -0.00874 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO 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=-1.611905D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927664 6.677181 2 9 0 -2.007182 10.812277 2.835656 3 9 0 2.411886 9.469686 -0.000228 4 8 0 1.072975 8.393462 4.471038 5 7 0 1.117282 11.169574 5.084509 6 7 0 2.151572 10.906431 5.915089 7 7 0 2.699978 12.550455 4.462588 8 7 0 -0.511374 7.358191 6.486199 9 7 0 3.789798 4.281975 11.978644 10 6 0 3.071499 11.759042 5.503603 11 6 0 1.464416 12.145020 4.227275 12 6 0 -0.104915 10.396127 5.145244 13 6 0 -0.064516 9.169019 4.193347 14 6 0 -1.365199 8.319396 4.372101 15 6 0 -1.373705 7.104176 3.433497 16 6 0 -1.499363 7.859278 5.800305 17 6 0 -2.209259 7.235676 8.040502 18 6 0 -0.890936 7.007132 7.765308 19 6 0 2.997880 4.744342 11.268471 20 6 0 0.109705 6.429041 8.681391 21 6 0 -0.108384 6.398509 10.064211 22 6 0 0.832841 5.843687 10.916361 23 6 0 2.017543 5.316268 10.389643 24 6 0 2.251319 5.349040 9.010562 25 6 0 1.300640 5.902698 8.167351 26 6 0 0.062357 9.652414 2.751277 27 6 0 1.187889 9.325572 1.997035 28 6 0 1.313127 9.799840 0.701479 29 6 0 0.352752 10.600394 0.105761 30 6 0 -0.775794 10.932628 0.846842 31 6 0 -0.899414 10.457750 2.141261 32 1 0 4.042472 11.816337 5.974913 33 1 0 0.795181 12.524354 3.468552 34 1 0 0.904871 7.946719 5.320355 35 1 0 -2.219826 8.956954 4.135780 36 1 0 -2.757770 7.022056 8.945722 37 1 0 -1.011569 6.825623 10.485816 38 1 0 0.658258 5.825525 11.985916 39 1 0 3.170057 4.940572 8.605482 40 1 0 1.475473 5.924391 7.098200 41 1 0 1.961250 8.705607 2.430037 42 1 0 0.485233 10.953959 -0.909462 43 1 0 -1.559167 11.555870 0.432567 44 1 0 -0.946194 11.045203 4.900579 45 1 0 -0.210403 10.061413 6.177536 46 1 0 -0.494474 6.482341 3.614620 47 1 0 -2.270263 6.502748 3.599921 48 1 0 -1.365010 7.426572 2.389920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904074 0.000000 3 F 8.727964 5.419682 0.000000 4 O 4.649234 4.244114 4.789903 0.000000 5 N 5.471762 3.866171 5.515449 2.843432 0.000000 6 N 5.993283 5.175616 6.092864 3.092519 1.352355 7 N 7.660515 5.274990 5.430549 4.464057 2.190558 8 N 2.553183 5.243530 7.421429 2.764565 4.375373 9 N 9.348880 12.642944 13.126476 8.980512 10.104971 10 C 7.268679 5.814405 5.997367 4.048138 2.083766 11 C 6.607254 3.970491 5.091846 3.779793 1.344190 12 C 4.096413 3.020927 5.802454 2.419224 1.447644 13 C 4.035571 2.884020 4.879451 1.404452 2.488581 14 C 2.848905 2.997876 5.891248 2.441304 3.846264 15 C 3.717716 3.809031 5.631768 2.953809 5.045623 16 C 1.733275 4.215119 7.178960 2.944355 4.279866 17 C 1.718019 6.318491 9.539346 4.985438 5.939640 18 C 2.539617 6.326658 8.790698 4.078121 5.342803 19 C 8.191638 11.531819 12.233391 7.951505 9.113816 20 C 3.986087 7.607009 9.482409 4.744882 6.035348 21 C 4.704330 8.679792 10.820205 6.054669 7.004480 22 C 6.078643 9.902040 11.610907 6.935502 7.902940 23 C 6.760644 10.171885 11.196241 6.737300 7.950855 24 C 6.292520 9.279614 9.909584 5.591446 7.111859 25 C 4.975499 7.966970 8.981516 4.463010 6.105531 26 C 5.265177 2.373899 3.622769 2.358790 2.976343 27 C 6.429379 3.622438 2.346912 2.646267 3.596919 28 C 7.599733 4.074825 1.344866 4.030528 4.596247 29 C 7.843496 3.614762 2.351546 4.944180 5.069162 30 C 6.923743 2.342260 3.608190 4.795843 4.647333 31 C 5.599874 1.354631 4.065336 3.685032 3.638195 32 H 8.069165 6.889222 6.623284 4.774476 3.125357 33 H 6.765680 3.344399 4.896649 4.259861 2.133189 34 H 4.127223 4.781757 5.735777 0.974257 3.238446 35 H 2.848825 2.275470 6.230747 3.357448 4.114858 36 H 2.453913 7.229250 10.618205 6.047987 6.864903 37 H 4.432366 8.683870 11.343202 6.555988 7.250932 38 H 6.777361 10.756371 12.650011 7.952337 8.740650 39 H 7.114991 9.724793 9.754278 5.780469 7.443896 40 H 4.914949 7.361358 7.989598 3.627712 5.629848 41 H 6.571684 4.511212 2.587099 2.247700 3.718822 42 H 8.877670 4.500902 2.596491 5.987602 6.031059 43 H 7.363061 2.555090 4.506522 5.765262 5.380815 44 H 4.130905 2.333207 6.146289 3.360547 2.075387 45 H 3.541867 3.867864 6.737308 2.709475 2.045843 46 H 4.208370 4.652249 5.517091 2.615861 5.169960 47 H 3.467293 4.384673 6.609563 3.938386 5.954723 48 H 4.613213 3.474775 4.914475 3.348089 5.237618 6 7 8 9 10 6 N 0.000000 7 N 2.261266 0.000000 8 N 4.472969 6.431748 0.000000 9 N 9.128740 11.227046 7.624313 0.000000 10 C 1.320050 1.359440 5.759337 9.917088 0.000000 11 C 2.203407 1.321500 5.649797 11.283554 2.088231 12 C 2.438197 3.602023 3.345508 9.962278 3.474992 13 C 3.300612 4.375959 2.955664 9.967436 4.273123 14 C 4.630469 5.868194 2.474337 10.036646 5.726758 15 C 5.748306 6.878653 3.182315 10.375265 6.761136 16 C 4.756853 6.436699 1.302943 8.885055 6.015728 17 C 6.083475 8.071490 2.305142 7.760283 7.401561 18 C 5.280596 7.384514 1.379648 6.862066 6.587629 19 C 8.206478 10.360704 6.482068 1.159855 9.079931 20 C 5.645234 7.872708 2.463316 5.387472 6.876007 21 C 6.530235 8.781316 3.726334 4.831210 7.723090 22 C 7.237620 9.493057 4.871034 3.508702 8.324720 23 C 7.161670 9.377055 5.079542 2.595299 8.154357 24 C 6.362114 8.529112 4.247537 3.509282 7.352522 25 C 5.552847 7.737964 2.868472 4.832039 6.672950 26 C 3.993381 4.276011 4.420664 11.308392 4.590003 27 C 4.333469 4.331886 5.187550 11.482174 4.665382 28 C 5.395301 4.861603 6.538612 12.796686 5.476381 29 C 6.089147 5.319224 7.208924 13.881680 6.153922 30 C 5.852973 5.269912 6.681980 13.747466 6.096725 31 C 4.873562 4.766926 5.351291 12.526093 5.363474 32 H 2.099288 2.151360 6.393277 9.637179 1.080834 33 H 3.231565 2.148729 6.123930 12.219910 3.147818 34 H 3.266170 5.015232 1.926476 8.129327 4.388811 35 H 5.106420 6.101190 3.316522 10.930761 6.141723 36 H 6.955195 8.969320 3.347915 7.718634 8.262421 37 H 6.895650 9.101019 4.065803 5.634874 8.113723 38 H 8.056086 10.295327 5.827863 3.491295 9.113217 39 H 6.623216 8.677261 4.887655 3.492285 7.491522 40 H 5.165035 7.235371 2.525449 5.645562 6.255653 41 H 4.126190 4.411330 4.937798 10.681198 4.472464 42 H 7.025201 6.026011 8.283633 14.884179 6.961634 43 H 6.652022 5.947317 7.440755 14.657178 6.870208 44 H 3.262613 3.968902 4.036993 10.875195 4.124932 45 H 2.522273 4.196033 2.737383 9.113526 3.755930 46 H 5.645024 6.909818 3.002226 9.651605 6.642891 47 H 6.656204 7.875420 3.486556 10.576350 7.732209 48 H 6.074750 6.861068 4.184838 11.331556 6.938871 11 12 13 14 15 11 C 0.000000 12 C 2.522716 0.000000 13 C 3.345947 1.553555 0.000000 14 C 4.760577 2.549289 1.563838 0.000000 15 C 5.839103 3.921332 2.560259 1.535516 0.000000 16 C 5.442977 2.968029 2.521215 1.506478 2.487518 17 C 7.220682 4.774854 4.810233 3.917149 4.684009 18 C 6.668077 4.355209 4.256246 3.668899 4.359710 19 C 10.329568 8.891789 8.888949 8.909399 9.277197 20 C 7.372029 5.318662 5.261214 4.931406 5.495152 21 C 8.340618 6.338548 6.491895 6.137549 6.787147 22 C 9.211381 7.410120 7.553939 7.334020 7.902590 23 C 9.214802 7.603519 7.587671 7.528116 7.942616 24 C 8.347718 6.779794 6.569695 6.589198 6.879313 25 C 7.383603 5.594606 5.322144 5.229823 5.568217 26 C 3.218295 2.512404 1.526216 2.538095 3.003534 27 C 3.605513 3.567724 2.533143 3.629268 3.682361 28 C 4.237216 4.702495 3.806439 4.778976 4.685039 29 C 4.539663 5.064343 4.351012 5.133806 5.126209 30 C 4.232702 4.383398 3.849068 4.427621 4.658897 31 C 3.575755 3.107884 2.562994 3.125085 3.625091 32 H 3.131875 4.461632 5.200924 6.636302 7.615656 33 H 1.080477 2.854964 3.538740 4.813036 5.838118 34 H 4.374202 2.655170 1.924546 2.488231 3.076040 35 H 4.872963 2.750106 2.166483 1.092115 2.154509 36 H 8.144652 5.732855 5.869254 4.953822 5.683925 37 H 8.578800 6.487852 6.781119 6.303485 7.067102 38 H 10.039044 8.262422 8.510316 8.263410 8.883000 39 H 8.601277 7.243049 6.914416 7.064454 7.216396 40 H 6.851172 5.129141 4.619237 4.608371 4.789546 41 H 3.912348 3.807787 2.725388 3.871180 3.833202 42 H 5.363161 6.108921 5.433865 6.185461 6.094077 43 H 4.887634 5.066476 4.698351 5.102187 5.371923 44 H 2.733857 1.090372 2.190342 2.808002 4.226912 45 H 3.309072 1.090316 2.180518 2.761842 4.198604 46 H 6.023166 4.220461 2.781732 2.169496 1.092031 47 H 6.795339 4.715417 3.510909 2.171547 1.092350 48 H 5.800455 4.242394 2.824846 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431320 0.000000 18 C 2.226561 1.365993 0.000000 19 C 7.734912 6.613684 5.702216 0.000000 20 C 3.596572 2.537516 1.474680 4.227618 0.000000 21 C 4.716944 3.034785 2.503550 3.719595 1.400245 22 C 5.972923 4.411639 3.775466 2.453556 2.420879 23 C 6.316451 5.202734 4.266779 1.435444 2.792174 24 C 5.538471 4.939348 3.764796 2.453807 2.421005 25 C 4.155855 3.756635 2.486849 3.720129 1.399857 26 C 3.866637 6.243138 5.748634 10.259097 6.749713 27 C 4.882234 7.240979 6.555124 10.498727 7.364305 28 C 6.137908 8.534835 7.909159 11.834601 8.745828 29 C 6.585733 8.991404 8.551430 12.880068 9.539428 30 C 5.874166 8.214075 7.955372 12.694323 9.080009 31 C 4.527758 6.848248 6.598237 11.451545 7.747394 32 H 6.811809 8.020801 7.118460 8.895282 7.198238 33 H 5.697802 7.609173 7.193389 11.234732 8.049622 34 H 2.453231 4.195544 3.175774 7.072198 3.772558 35 H 2.120048 4.267290 4.329114 9.790089 5.699091 36 H 3.489725 1.079778 2.208771 6.611404 2.940060 37 H 4.822903 2.753573 2.729223 4.584754 2.161130 38 H 6.859538 5.077151 4.648627 2.675353 3.403679 39 H 6.179914 5.875690 4.633382 2.675755 3.403976 40 H 3.778620 4.023014 2.686494 4.593626 2.150927 41 H 4.904163 7.143609 6.283701 9.740849 6.905823 42 H 7.650924 10.059213 9.629274 13.898734 10.611332 43 H 6.517743 8.773105 8.654862 13.586037 9.854573 44 H 3.356430 5.095778 4.951337 9.788086 6.059572 45 H 2.579365 3.930758 3.508956 8.030065 4.423334 46 H 2.771818 4.805874 4.202475 8.590611 5.102944 47 H 2.697434 4.501074 4.416718 9.468473 5.611685 48 H 3.440350 5.716492 5.412529 10.249773 6.538536 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407637 1.399686 0.000000 24 C 2.789221 2.426690 1.399139 0.000000 25 C 2.414385 2.789153 2.407578 1.386121 0.000000 26 C 8.006001 9.042602 8.998308 7.905013 6.702804 27 C 8.679133 9.581438 9.338025 8.132235 7.057023 28 C 10.062331 10.964745 10.698558 9.472628 8.421824 29 C 10.818466 11.820567 11.681256 10.510792 9.378490 30 C 10.293860 11.396501 11.419776 10.343413 9.121492 31 C 8.937354 10.064425 10.147870 9.122134 7.867813 32 H 7.956432 8.390005 8.114251 7.365414 6.877175 33 H 9.046829 10.005128 10.067381 9.182556 8.135141 34 H 5.091935 5.978562 5.818504 4.709404 3.527044 35 H 6.793388 8.061481 8.385743 7.534698 6.162445 36 H 2.942631 4.261978 5.272403 5.281492 4.281299 37 H 1.084399 2.133404 3.385693 3.873385 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872989 39 H 3.873195 3.408571 2.157005 1.083981 2.147641 40 H 3.395675 3.872704 3.390760 2.142450 1.083569 41 H 8.239338 9.026715 8.651365 7.392833 6.419460 42 H 11.896470 12.887428 12.720114 11.530007 10.419629 43 H 11.021420 12.176233 12.282868 11.252845 9.998186 44 H 6.996913 8.149255 8.469608 7.717663 6.493490 45 H 5.341677 6.429154 6.724729 6.024331 4.851548 46 H 6.461680 7.448829 7.319213 6.159540 4.928060 47 H 6.817010 7.974578 8.117471 7.144982 5.828621 48 H 7.844155 8.946299 8.938155 7.824760 6.542675 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405791 1.385309 0.000000 29 C 2.825198 2.428898 1.384951 0.000000 30 C 2.443014 2.785969 2.380742 1.390394 0.000000 31 C 1.394879 2.378963 2.720507 2.394061 1.384309 32 H 5.560189 5.493275 6.270940 7.038430 7.091808 33 H 3.049517 3.542851 3.917645 3.899452 3.446001 34 H 3.196778 3.609126 4.993471 5.876974 5.634945 35 H 2.758418 4.040127 4.998663 5.055700 4.099466 36 H 7.296784 8.316169 9.604990 10.031189 9.209379 37 H 8.304647 9.118484 10.487298 11.129052 10.480119 38 H 10.013927 10.597574 11.981759 12.807450 12.337665 39 H 8.132095 8.174887 9.462237 10.593207 10.567448 40 H 5.898372 6.137803 7.480876 8.486443 8.320464 41 H 2.146027 1.081635 2.146001 3.402902 3.867497 42 H 3.908177 3.404864 2.147680 1.083161 2.162232 43 H 3.410117 3.868864 3.377281 2.162213 1.083387 44 H 2.752551 3.992744 4.928276 4.987523 4.058878 45 H 3.461349 4.469147 5.690059 6.121609 5.430929 46 H 3.332385 3.678436 4.770704 5.476153 5.248313 47 H 4.010201 4.743036 5.666786 5.989997 5.425561 48 H 2.668769 3.205909 3.956722 4.270976 3.875653 31 32 33 34 35 31 C 0.000000 32 H 6.400381 0.000000 33 H 2.983992 4.162695 0.000000 34 H 4.434790 5.024631 4.939225 0.000000 35 H 2.823824 7.125647 4.718241 3.491064 0.000000 36 H 7.845901 8.834824 8.538041 5.235764 5.212366 37 H 9.101456 8.414201 9.218561 5.622418 6.806277 38 H 10.990954 9.136458 10.836906 6.999284 8.928261 39 H 9.422631 7.413308 9.462654 4.996002 8.072198 40 H 7.124793 6.524284 7.562847 2.752477 5.623842 41 H 3.367015 5.155024 4.125658 3.169509 4.522624 42 H 3.386795 7.796940 4.661461 6.930383 6.062989 43 H 2.135598 7.884402 3.962085 6.556518 4.572157 44 H 2.821546 5.160971 2.696475 3.633628 2.562779 45 H 4.113798 4.605188 3.796824 2.539789 3.070241 46 H 4.258948 7.389612 6.179844 2.648037 3.061398 47 H 4.432714 8.586351 6.758250 3.889270 2.512532 48 H 3.076792 7.833458 5.640678 3.743042 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336599 0.000000 38 H 4.726914 2.457401 0.000000 39 H 6.291857 4.957325 4.303442 0.000000 40 H 4.747478 4.298085 4.956549 2.472127 0.000000 41 H 8.219346 8.790197 10.065161 7.332995 5.455537 42 H 11.095115 12.212122 13.878816 11.571657 9.507880 43 H 9.719358 11.123979 13.085629 11.529278 9.238682 44 H 5.985875 7.000286 8.945463 8.242350 6.075913 45 H 4.836282 5.447336 7.241173 6.598897 4.561222 46 H 5.816739 6.899171 8.475776 6.380794 4.040708 47 H 5.393045 7.007432 8.908410 7.555998 5.157808 48 H 6.714310 8.125859 9.936806 8.085804 5.700245 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518513 0.000000 44 H 4.475546 5.984470 4.538683 0.000000 45 H 4.538506 7.176775 6.087466 1.771963 0.000000 46 H 3.518057 6.436033 6.082741 4.762084 4.411235 47 H 4.911916 6.909455 6.005983 4.907012 4.852960 48 H 3.563922 5.172212 4.573841 4.424172 4.756211 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319163 0.0729739 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4799787000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4375224861 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000003 0.000010 -0.000010 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3534 3403. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2803 2684. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001380 0.000002276 0.000000908 2 9 0.000000092 0.000001729 0.000000941 3 9 -0.000002237 -0.000000118 -0.000000091 4 8 -0.000001199 -0.000000790 0.000001510 5 7 0.000001537 -0.000000339 -0.000000716 6 7 -0.000000053 -0.000001696 -0.000000028 7 7 0.000001307 -0.000000867 -0.000001105 8 7 0.000000963 -0.000000107 0.000001604 9 7 0.000000366 -0.000002966 -0.000001720 10 6 0.000002570 -0.000001134 -0.000000951 11 6 0.000003499 -0.000001100 0.000001634 12 6 0.000001544 0.000000203 0.000001133 13 6 0.000000275 0.000000869 -0.000000207 14 6 -0.000000838 0.000000141 0.000001242 15 6 -0.000001245 0.000001094 0.000000568 16 6 -0.000000596 0.000001275 0.000001188 17 6 0.000001422 0.000000967 0.000000616 18 6 -0.000000421 0.000000658 -0.000000363 19 6 -0.000001677 -0.000002482 -0.000002027 20 6 0.000000068 -0.000000194 -0.000000406 21 6 0.000000887 -0.000000011 -0.000000387 22 6 0.000001364 -0.000001902 -0.000000810 23 6 0.000000416 -0.000001427 -0.000001510 24 6 -0.000000293 -0.000001464 -0.000000142 25 6 -0.000001501 -0.000001752 -0.000001044 26 6 0.000000262 0.000001170 0.000000637 27 6 -0.000000471 -0.000000301 0.000000184 28 6 -0.000000198 -0.000000815 -0.000001809 29 6 -0.000000745 0.000000377 0.000000172 30 6 -0.000001083 0.000001660 0.000001697 31 6 -0.000000825 0.000001764 -0.000000559 32 1 0.000002478 -0.000002487 -0.000001239 33 1 0.000001468 0.000000090 0.000000475 34 1 -0.000000184 0.000000303 -0.000000951 35 1 -0.000000580 0.000001910 0.000001029 36 1 0.000000628 0.000001588 0.000000851 37 1 0.000000441 0.000000362 0.000000293 38 1 0.000000744 -0.000001179 -0.000000401 39 1 -0.000000940 -0.000002221 -0.000001777 40 1 -0.000000936 -0.000000711 -0.000000733 41 1 -0.000001280 -0.000000515 -0.000000990 42 1 -0.000000848 0.000001095 0.000000214 43 1 0.000000194 0.000002065 0.000001137 44 1 0.000002085 0.000000400 0.000000395 45 1 0.000001196 -0.000000040 0.000000814 46 1 -0.000002453 0.000000916 -0.000000127 47 1 -0.000001917 0.000002071 0.000000756 48 1 -0.000001905 0.000001634 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003499 RMS 0.000001230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001676 RMS 0.000000387 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 DE= 1.06D-10 DEPred=-1.61D-10 R=-6.55D-01 Trust test=-6.55D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00000 0.00228 0.00291 0.00381 0.00470 Eigenvalues --- 0.00661 0.00759 0.00927 0.01038 0.01505 Eigenvalues --- 0.01534 0.01632 0.01748 0.01804 0.01873 Eigenvalues --- 0.01904 0.01958 0.02051 0.02060 0.02095 Eigenvalues --- 0.02157 0.02187 0.02199 0.02240 0.02283 Eigenvalues --- 0.02401 0.02507 0.02620 0.02707 0.02953 Eigenvalues --- 0.03212 0.03625 0.03858 0.04058 0.04472 Eigenvalues --- 0.04833 0.04905 0.04984 0.05331 0.05408 Eigenvalues --- 0.05617 0.05855 0.06487 0.06808 0.07190 Eigenvalues --- 0.07491 0.08030 0.08513 0.08618 0.11007 Eigenvalues --- 0.11533 0.12324 0.13018 0.13254 0.14050 Eigenvalues --- 0.14371 0.14469 0.14653 0.14893 0.15263 Eigenvalues --- 0.15428 0.15693 0.15902 0.16004 0.16363 Eigenvalues --- 0.16938 0.17266 0.17974 0.18516 0.19610 Eigenvalues --- 0.19949 0.20062 0.20727 0.21188 0.21461 Eigenvalues --- 0.22037 0.22574 0.22752 0.22856 0.23287 Eigenvalues --- 0.24170 0.24467 0.24914 0.25827 0.26131 Eigenvalues --- 0.26775 0.27303 0.29159 0.29575 0.30237 Eigenvalues --- 0.30723 0.31866 0.32468 0.32980 0.33744 Eigenvalues --- 0.34024 0.34316 0.34498 0.34730 0.35055 Eigenvalues --- 0.35140 0.35463 0.35510 0.35545 0.35645 Eigenvalues --- 0.35750 0.35888 0.36211 0.36586 0.36981 Eigenvalues --- 0.37122 0.37828 0.37985 0.38786 0.40281 Eigenvalues --- 0.40759 0.40868 0.41984 0.42546 0.43116 Eigenvalues --- 0.43818 0.44973 0.45801 0.46033 0.46805 Eigenvalues --- 0.48040 0.48285 0.48915 0.48944 0.49675 Eigenvalues --- 0.50569 0.51487 0.52346 0.52839 0.58255 Eigenvalues --- 0.59682 0.64943 1.25167 Eigenvalue 1 is 2.59D-06 Eigenvector: D73 D14 D74 D51 D15 1 -0.24235 0.22333 -0.20929 0.19300 0.18744 D13 D16 D53 D115 D49 1 0.18645 0.18348 0.17210 0.15889 0.15185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 230 229 228 227 226 RFO step: Lambda=-7.24581879D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05551 0.04201 0.08083 0.28370 0.53794 Iteration 1 RMS(Cart)= 0.00001214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24658 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49453 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46220 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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0.00000 3.10870 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00192 0.00000 -0.00001 -0.00001 -0.00002 -0.00194 D109 3.13918 0.00000 0.00000 0.00000 -0.00001 3.13918 D110 -0.00043 0.00000 0.00001 0.00000 0.00001 -0.00042 D111 0.00240 0.00000 -0.00001 0.00000 -0.00001 0.00239 D112 -3.13721 0.00000 0.00000 0.00000 0.00001 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 -0.00001 0.00000 -0.00001 -0.00084 D116 3.14022 0.00000 -0.00001 -0.00001 -0.00002 3.14020 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00001 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13176 0.00000 0.00001 0.00000 0.00001 3.13177 D122 0.00071 0.00000 0.00001 0.00000 0.00001 0.00072 D123 -0.00874 0.00000 0.00001 0.00000 0.00001 -0.00873 D124 -3.13979 0.00000 0.00001 0.00001 0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.127456D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992897 7.927649 6.677173 2 9 0 -2.007189 10.812272 2.835655 3 9 0 2.411867 9.469677 -0.000249 4 8 0 1.072979 8.393465 4.471037 5 7 0 1.117287 11.169570 5.084516 6 7 0 2.151573 10.906427 5.915100 7 7 0 2.699981 12.550459 4.462605 8 7 0 -0.511364 7.358190 6.486198 9 7 0 3.789788 4.281986 11.978667 10 6 0 3.071502 11.759042 5.503618 11 6 0 1.464422 12.145022 4.227290 12 6 0 -0.104910 10.396124 5.145246 13 6 0 -0.064512 9.169021 4.193344 14 6 0 -1.365194 8.319393 4.372099 15 6 0 -1.373702 7.104181 3.433485 16 6 0 -1.499355 7.859270 5.800302 17 6 0 -2.209251 7.235668 8.040497 18 6 0 -0.890928 7.007132 7.765306 19 6 0 2.997870 4.744344 11.268487 20 6 0 0.109710 6.429041 8.681391 21 6 0 -0.108378 6.398522 10.064211 22 6 0 0.832840 5.843696 10.916364 23 6 0 2.017540 5.316268 10.389651 24 6 0 2.251317 5.349029 9.010570 25 6 0 1.300640 5.902684 8.167355 26 6 0 0.062357 9.652419 2.751273 27 6 0 1.187882 9.325570 1.997023 28 6 0 1.313112 9.799831 0.701462 29 6 0 0.352738 10.600394 0.105753 30 6 0 -0.775804 10.932631 0.846840 31 6 0 -0.899421 10.457750 2.141258 32 1 0 4.042475 11.816332 5.974927 33 1 0 0.795185 12.524360 3.468570 34 1 0 0.904880 7.946730 5.320357 35 1 0 -2.219823 8.956950 4.135783 36 1 0 -2.757762 7.022047 8.945716 37 1 0 -1.011562 6.825647 10.485812 38 1 0 0.658256 5.825539 11.985920 39 1 0 3.170054 4.940556 8.605492 40 1 0 1.475474 5.924373 7.098204 41 1 0 1.961244 8.705604 2.430020 42 1 0 0.485218 10.953967 -0.909468 43 1 0 -1.559173 11.555880 0.432570 44 1 0 -0.946184 11.045201 4.900573 45 1 0 -0.210404 10.061408 6.177537 46 1 0 -0.494473 6.482342 3.614601 47 1 0 -2.270261 6.502755 3.599906 48 1 0 -1.365008 7.426588 2.389911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904073 0.000000 3 F 8.727960 5.419683 0.000000 4 O 4.649233 4.244118 4.789911 0.000000 5 N 5.471766 3.866185 5.515470 2.843428 0.000000 6 N 5.993284 5.175630 6.092894 3.092518 1.352354 7 N 7.660518 5.275008 5.430589 4.464057 2.190559 8 N 2.553187 5.243533 7.421432 2.764563 4.375366 9 N 9.348878 12.642952 13.126509 8.980524 10.104969 10 C 7.268682 5.814422 5.997405 4.048139 2.083766 11 C 6.607258 3.970510 5.091877 3.779792 1.344190 12 C 4.096418 3.020936 5.802464 2.419220 1.447643 13 C 4.035573 2.884023 4.879454 1.404452 2.488580 14 C 2.848903 2.997877 5.891245 2.441303 3.846265 15 C 3.717715 3.809022 5.631752 2.953813 5.045623 16 C 1.733277 4.215122 7.178959 2.944352 4.279866 17 C 1.718019 6.318489 9.539346 4.985436 5.939635 18 C 2.539618 6.326657 8.790701 4.078119 5.342795 19 C 8.191635 11.531827 12.233421 7.951517 9.113815 20 C 3.986087 7.607011 9.482419 4.744885 6.035341 21 C 4.704328 8.679787 10.820212 6.054668 7.004465 22 C 6.078640 9.902039 11.610922 6.935506 7.902930 23 C 6.760642 10.171891 11.196264 6.737309 7.950853 24 C 6.292520 9.279627 9.909610 5.591461 7.111865 25 C 4.975498 7.966983 8.981538 4.463025 6.105539 26 C 5.265179 2.373900 3.622770 2.358794 2.976348 27 C 6.429378 3.622439 2.346913 2.646274 3.596934 28 C 7.599731 4.074827 1.344865 4.030537 4.596270 29 C 7.843495 3.614763 2.351546 4.944187 5.069179 30 C 6.923742 2.342259 3.608191 4.795849 4.647346 31 C 5.599874 1.354631 4.065337 3.685038 3.638209 32 H 8.069168 6.889238 6.623323 4.774475 3.125358 33 H 6.765682 3.344417 4.896678 4.259860 2.133187 34 H 4.127225 4.781760 5.735785 0.974256 3.238431 35 H 2.848819 2.275471 6.230746 3.357448 4.114861 36 H 2.453913 7.229247 10.618203 6.047984 6.864897 37 H 4.432361 8.683856 11.343202 6.555980 7.250908 38 H 6.777357 10.756368 12.650025 7.952340 8.740638 39 H 7.114992 9.724810 9.754310 5.780487 7.443907 40 H 4.914949 7.361374 7.989621 3.627730 5.629861 41 H 6.571685 4.511214 2.587098 2.247709 3.718836 42 H 8.877670 4.500902 2.596492 5.987609 6.031073 43 H 7.363063 2.555091 4.506521 5.765268 5.380825 44 H 4.130916 2.333211 6.146287 3.360539 2.075383 45 H 3.541869 3.867869 6.737321 2.709474 2.045845 46 H 4.208371 4.652243 5.517075 2.615870 5.169963 47 H 3.467290 4.384658 6.609543 3.938389 5.954722 48 H 4.613210 3.474758 4.914454 3.348091 5.237614 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472960 6.431743 0.000000 9 N 9.128736 11.227043 7.624313 0.000000 10 C 1.320052 1.359440 5.759330 9.917084 0.000000 11 C 2.203405 1.321498 5.649792 11.283550 2.088229 12 C 2.438196 3.602023 3.345504 9.962278 3.474992 13 C 3.300614 4.375962 2.955666 9.967446 4.273126 14 C 4.630469 5.868198 2.474339 10.036651 5.726761 15 C 5.748308 6.878657 3.182327 10.375285 6.761140 16 C 4.756850 6.436700 1.302943 8.885054 6.015727 17 C 6.083467 8.071485 2.305141 7.760276 7.401555 18 C 5.280585 7.384506 1.379648 6.862064 6.587620 19 C 8.206476 10.360704 6.482068 1.159855 9.079930 20 C 5.645225 7.872701 2.463316 5.387471 6.875999 21 C 6.530216 8.781298 3.726330 4.831207 7.723071 22 C 7.237607 9.493045 4.871032 3.508698 8.324707 23 C 7.161665 9.377052 5.079542 2.595298 8.154354 24 C 6.362119 8.529119 4.247539 3.509284 7.352529 25 C 5.552854 7.737974 2.868474 4.832041 6.672959 26 C 3.993390 4.276021 4.420668 11.308408 4.590013 27 C 4.333490 4.331910 5.187554 11.482198 4.665407 28 C 5.395331 4.861641 6.538616 12.796714 5.476418 29 C 6.089169 5.319254 7.208928 13.881703 6.153950 30 C 5.852989 5.269934 6.681984 13.747482 6.096745 31 C 4.873577 4.766946 5.351296 12.526107 5.363493 32 H 2.099290 2.151360 6.393268 9.637174 1.080835 33 H 3.231563 2.148728 6.123925 12.219907 3.147817 34 H 3.266155 5.015221 1.926476 8.129337 4.388799 35 H 5.106420 6.101195 3.316522 10.930761 6.141727 36 H 6.955186 8.969313 3.347913 7.718622 8.262413 37 H 6.895622 9.100991 4.065797 5.634872 8.113695 38 H 8.056071 10.295312 5.827861 3.491290 9.113202 39 H 6.623228 8.677276 4.887658 3.492290 7.491535 40 H 5.165047 7.235386 2.525452 5.645565 6.255667 41 H 4.126213 4.411354 4.937803 10.681228 4.472490 42 H 7.025221 6.026038 8.283639 14.884204 6.961658 43 H 6.652034 5.947333 7.440761 14.657192 6.870223 44 H 3.262610 3.968896 4.036994 10.875197 4.124928 45 H 2.522274 4.196034 2.737377 9.113526 3.755933 46 H 5.645032 6.909825 3.002243 9.651635 6.642900 47 H 6.656206 7.875422 3.486571 10.576372 7.732212 48 H 6.074750 6.861068 4.184849 11.331579 6.938873 11 12 13 14 15 11 C 0.000000 12 C 2.522715 0.000000 13 C 3.345949 1.553554 0.000000 14 C 4.760581 2.549291 1.563840 0.000000 15 C 5.839105 3.921332 2.560259 1.535515 0.000000 16 C 5.442978 2.968030 2.521217 1.506478 2.487523 17 C 7.220677 4.774852 4.810233 3.917146 4.684014 18 C 6.668069 4.355205 4.256247 3.668898 4.359720 19 C 10.329567 8.891791 8.888959 8.909403 9.277215 20 C 7.372022 5.318659 5.261217 4.931407 5.495165 21 C 8.340601 6.338537 6.491893 6.137546 6.787159 22 C 9.211370 7.410114 7.553941 7.334019 7.902603 23 C 9.214799 7.603520 7.587678 7.528119 7.942631 24 C 8.347724 6.779801 6.569708 6.589205 6.879331 25 C 7.383612 5.594615 5.322157 5.229830 5.568233 26 C 3.218305 2.512406 1.526218 2.538097 3.003530 27 C 3.605534 3.567731 2.533145 3.629266 3.682351 28 C 4.237249 4.702507 3.806444 4.778975 4.685024 29 C 4.539690 5.064352 4.351015 5.133806 5.126198 30 C 4.232723 4.383404 3.849071 4.427623 4.658889 31 C 3.575775 3.107892 2.562997 3.125087 3.625082 32 H 3.131873 4.461632 5.200926 6.636303 7.615659 33 H 1.080477 2.854961 3.538740 4.813040 5.838120 34 H 4.374190 2.655160 1.924545 2.488234 3.076054 35 H 4.872970 2.750108 2.166484 1.092115 2.154506 36 H 8.144646 5.732852 5.869253 4.953819 5.683930 37 H 8.578773 6.487832 6.781110 6.303476 7.067109 38 H 10.039029 8.262414 8.510317 8.263408 8.883012 39 H 8.601289 7.243060 6.914433 7.064463 7.216415 40 H 6.851186 5.129153 4.619254 4.608380 4.789563 41 H 3.912366 3.807795 2.725390 3.871178 3.833192 42 H 5.363183 6.108928 5.433869 6.185463 6.094069 43 H 4.887649 5.066481 4.698355 5.102192 5.371919 44 H 2.733851 1.090371 2.190336 2.808003 4.226908 45 H 3.309071 1.090316 2.180519 2.761841 4.198604 46 H 6.023172 4.220464 2.781735 2.169496 1.092030 47 H 6.795340 4.715416 3.510908 2.171544 1.092350 48 H 5.800453 4.242389 2.824843 2.173976 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734911 6.613677 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227616 0.000000 21 C 4.716940 3.034781 2.503549 3.719592 1.400245 22 C 5.972920 4.411634 3.775464 2.453553 2.420878 23 C 6.316450 5.202728 4.266778 1.435443 2.792173 24 C 5.538472 4.939344 3.764796 2.453808 2.421005 25 C 4.155856 3.756630 2.486849 3.720129 1.399856 26 C 3.866640 6.243139 5.748637 10.259112 6.749720 27 C 4.882234 7.240979 6.555127 10.498749 7.364314 28 C 6.137909 8.534835 7.909163 11.834627 8.745838 29 C 6.585734 8.991403 8.551432 12.880089 9.539435 30 C 5.874168 8.214073 7.955373 12.694339 9.080014 31 C 4.527762 6.848247 6.598239 11.451559 7.747399 32 H 6.811807 8.020794 7.118450 8.895279 7.198229 33 H 5.697803 7.609167 7.193381 11.234731 8.049615 34 H 2.453231 4.195543 3.175775 7.072208 3.772562 35 H 2.120047 4.267284 4.329110 9.790089 5.699088 36 H 3.489722 1.079778 2.208769 6.611391 2.940054 37 H 4.822896 2.753569 2.729220 4.584752 2.161129 38 H 6.859534 5.077147 4.648625 2.675349 3.403678 39 H 6.179916 5.875686 4.633381 2.675759 3.403976 40 H 3.778622 4.023010 2.686494 4.593628 2.150926 41 H 4.904164 7.143612 6.283706 9.740877 6.905835 42 H 7.650928 10.059214 9.629278 13.898756 10.611340 43 H 6.517749 8.773106 8.654865 13.586051 9.854578 44 H 3.356436 5.095782 4.951338 9.788089 6.059574 45 H 2.579363 3.930752 3.508950 8.030066 4.423330 46 H 2.771824 4.805883 4.202491 8.590638 5.102964 47 H 2.697438 4.501081 4.416731 9.468493 5.611701 48 H 3.440353 5.716495 5.412538 10.249793 6.538549 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407637 1.399686 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414384 2.789152 2.407577 1.386122 0.000000 26 C 8.006002 9.042607 8.998320 7.905031 6.702821 27 C 8.679138 9.581449 9.338043 8.132258 7.057044 28 C 10.062337 10.964758 10.698578 9.472653 8.421845 29 C 10.818468 11.820575 11.681272 10.510814 9.378509 30 C 10.293859 11.396504 11.419787 10.343431 9.121509 31 C 8.937353 10.064429 10.147881 9.122151 7.867830 32 H 7.956413 8.389991 8.114246 7.365418 6.877183 33 H 9.046812 10.005116 10.067378 9.182563 8.135150 34 H 5.091934 5.978565 5.818512 4.709417 3.527059 35 H 6.793380 8.061475 8.385742 7.534702 6.162448 36 H 2.942626 4.261970 5.272394 5.281483 4.281290 37 H 1.084399 2.133406 3.385695 3.873386 3.401967 38 H 2.146858 1.083863 2.157564 3.408462 3.872989 39 H 3.873196 3.408572 2.157005 1.083981 2.147642 40 H 3.395674 3.872704 3.390759 2.142451 1.083569 41 H 8.239347 9.026730 8.651387 7.392860 6.419484 42 H 11.896473 12.887437 12.720132 11.530030 10.419649 43 H 11.021419 12.176236 12.282878 11.252863 9.998203 44 H 6.996907 8.149253 8.469611 7.717672 6.493502 45 H 5.341665 6.429148 6.724730 6.024339 4.851558 46 H 6.461700 7.448851 7.319238 6.159565 4.928083 47 H 6.817026 7.974595 8.117489 7.145001 5.828637 48 H 7.844165 8.946312 8.938172 7.824780 6.542692 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405794 1.385311 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380744 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384308 32 H 5.560198 5.493297 6.270975 7.038456 7.091827 33 H 3.049525 3.542869 3.917677 3.899480 3.446023 34 H 3.196782 3.609133 4.993479 5.876980 5.634950 35 H 2.758422 4.040127 4.998664 5.055702 4.099469 36 H 7.296784 8.316169 9.604990 10.031188 9.209376 37 H 8.304639 9.118481 10.487297 11.129045 10.480108 38 H 10.013931 10.597584 11.981771 12.807457 12.337666 39 H 8.132117 8.174914 9.462267 10.593234 10.567471 40 H 5.898393 6.137825 7.480899 8.486465 8.320484 41 H 2.146027 1.081634 2.146001 3.402901 3.867498 42 H 3.908179 3.404865 2.147681 1.083161 2.162233 43 H 3.410119 3.868864 3.377282 2.162214 1.083387 44 H 2.752542 3.992740 4.928276 4.987520 4.058873 45 H 3.461352 4.469157 5.690073 6.121618 5.430933 46 H 3.332384 3.678427 4.770690 5.476142 5.248306 47 H 4.010196 4.743024 5.666768 5.989981 5.425548 48 H 2.668760 3.205892 3.956700 4.270957 3.875638 31 32 33 34 35 31 C 0.000000 32 H 6.400398 0.000000 33 H 2.984011 4.162694 0.000000 34 H 4.434794 5.024618 4.939216 0.000000 35 H 2.823826 7.125650 4.718248 3.491065 0.000000 36 H 7.845900 8.834816 8.538033 5.235763 5.212359 37 H 9.101447 8.414173 9.218533 5.622410 6.806263 38 H 10.990956 9.136442 10.836891 6.999285 8.928254 39 H 9.422653 7.413319 9.462667 4.996019 8.072205 40 H 7.124812 6.524295 7.562861 2.752498 5.623849 41 H 3.367017 5.155048 4.125673 3.169518 4.522623 42 H 3.386796 7.796964 4.661484 6.930391 6.062993 43 H 2.135598 7.884416 3.962102 6.556523 4.572164 44 H 2.821543 5.160969 2.696463 3.633618 2.562781 45 H 4.113804 4.605191 3.796821 2.539780 3.070236 46 H 4.258943 7.389620 6.179848 2.648060 3.061397 47 H 4.432702 8.586354 6.758250 3.889286 2.512525 48 H 3.076775 7.833458 5.640676 3.743055 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336596 0.000000 38 H 4.726906 2.457403 0.000000 39 H 6.291848 4.957326 4.303442 0.000000 40 H 4.747470 4.298084 4.956549 2.472128 0.000000 41 H 8.219348 8.790199 10.065176 7.333026 5.455563 42 H 11.095115 12.212116 13.878824 11.571687 9.507904 43 H 9.719358 11.123968 13.085629 11.529301 9.238703 44 H 5.985880 7.000271 8.945459 8.242362 6.075927 45 H 4.836276 5.447314 7.241164 6.598908 4.561236 46 H 5.816747 6.899186 8.475798 6.380819 4.040732 47 H 5.393052 7.007445 8.908426 7.556017 5.157824 48 H 6.714313 8.125864 9.936817 8.085827 5.700264 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518512 0.000000 44 H 4.475543 5.984464 4.538678 0.000000 45 H 4.538518 7.176782 6.087469 1.771965 0.000000 46 H 3.518049 6.436026 6.082738 4.762084 4.411241 47 H 4.911905 6.909444 6.005975 4.907008 4.852959 48 H 3.563908 5.172199 4.573832 4.424161 4.756207 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319164 0.0729737 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4785392531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4360831034 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000013 -0.000006 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3105 1531. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3653 3561. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000106 0.000002039 0.000001269 2 9 0.000000273 0.000001929 0.000001215 3 9 -0.000001559 -0.000000609 -0.000000725 4 8 -0.000000166 -0.000000578 -0.000000439 5 7 0.000001945 -0.000000289 0.000000621 6 7 0.000001875 -0.000000789 -0.000000913 7 7 0.000002487 -0.000001119 -0.000000178 8 7 -0.000000180 0.000000336 0.000000491 9 7 -0.000000416 -0.000002979 -0.000002301 10 6 0.000001757 -0.000002321 -0.000000493 11 6 0.000001457 -0.000000946 -0.000000049 12 6 0.000000818 0.000000441 0.000000364 13 6 0.000000050 0.000000578 0.000000359 14 6 -0.000000756 0.000001429 0.000000724 15 6 -0.000001612 0.000001442 0.000000291 16 6 -0.000000333 0.000001338 0.000000680 17 6 0.000000223 0.000001270 0.000000555 18 6 -0.000000096 0.000000263 0.000000021 19 6 0.000000139 -0.000002645 -0.000001323 20 6 -0.000000089 -0.000000384 -0.000000203 21 6 0.000000345 -0.000000376 -0.000000166 22 6 0.000001002 -0.000001383 -0.000000623 23 6 -0.000000464 -0.000001586 -0.000000923 24 6 -0.000000591 -0.000001614 -0.000001169 25 6 -0.000000226 -0.000000855 -0.000000824 26 6 -0.000000936 0.000000396 0.000000088 27 6 -0.000000646 0.000000018 -0.000000666 28 6 -0.000001132 0.000000435 0.000000446 29 6 -0.000001243 0.000000742 0.000000379 30 6 0.000000121 0.000001305 0.000000359 31 6 0.000000381 0.000001280 0.000001058 32 1 0.000002247 -0.000002317 -0.000001001 33 1 0.000001652 0.000000052 0.000000272 34 1 -0.000000504 -0.000000299 -0.000000268 35 1 -0.000000275 0.000001862 0.000001118 36 1 0.000000401 0.000001436 0.000001165 37 1 0.000000844 0.000000148 0.000000319 38 1 0.000000880 -0.000001117 -0.000000536 39 1 -0.000001014 -0.000002191 -0.000001636 40 1 -0.000001036 -0.000001066 -0.000000823 41 1 -0.000001023 -0.000000683 -0.000000627 42 1 -0.000001072 0.000000721 0.000000403 43 1 -0.000000065 0.000001887 0.000001141 44 1 0.000001171 0.000000932 0.000000886 45 1 0.000001220 0.000000190 0.000000391 46 1 -0.000001889 0.000000588 0.000000051 47 1 -0.000002110 0.000001728 0.000000680 48 1 -0.000001959 0.000001359 0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002979 RMS 0.000001096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000613 RMS 0.000000121 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 DE= -2.20D-10 DEPred=-1.13D-10 R= 1.95D+00 Trust test= 1.95D+00 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00000 0.00077 0.00138 0.00267 0.00326 Eigenvalues --- 0.00398 0.00597 0.01005 0.01103 0.01271 Eigenvalues --- 0.01429 0.01580 0.01693 0.01759 0.01812 Eigenvalues --- 0.01870 0.01929 0.01981 0.02009 0.02087 Eigenvalues --- 0.02101 0.02177 0.02184 0.02213 0.02271 Eigenvalues --- 0.02341 0.02472 0.02588 0.02745 0.02825 Eigenvalues --- 0.03064 0.03463 0.03534 0.04005 0.04130 Eigenvalues --- 0.04348 0.04485 0.05052 0.05219 0.05280 Eigenvalues --- 0.05519 0.05669 0.05827 0.06269 0.07044 Eigenvalues --- 0.07278 0.07653 0.08314 0.08557 0.09777 Eigenvalues --- 0.10309 0.11635 0.12215 0.12999 0.13505 Eigenvalues --- 0.13881 0.14171 0.14356 0.14556 0.15113 Eigenvalues --- 0.15422 0.15478 0.15794 0.15880 0.15975 Eigenvalues --- 0.16474 0.16722 0.17320 0.17970 0.18845 Eigenvalues --- 0.19342 0.19771 0.20177 0.20356 0.21458 Eigenvalues --- 0.21755 0.22269 0.22683 0.22815 0.23034 Eigenvalues --- 0.23929 0.24219 0.24886 0.25382 0.26375 Eigenvalues --- 0.26554 0.27834 0.28429 0.28831 0.29582 Eigenvalues --- 0.30581 0.31379 0.31838 0.32761 0.33569 Eigenvalues --- 0.33685 0.33965 0.34372 0.34557 0.34581 Eigenvalues --- 0.34902 0.35106 0.35244 0.35481 0.35528 Eigenvalues --- 0.35614 0.35752 0.35894 0.36126 0.36191 Eigenvalues --- 0.37160 0.37284 0.37864 0.38289 0.39462 Eigenvalues --- 0.40109 0.40804 0.41741 0.41960 0.42760 Eigenvalues --- 0.43467 0.44577 0.45580 0.45691 0.46117 Eigenvalues --- 0.47115 0.47597 0.48206 0.49008 0.49250 Eigenvalues --- 0.49935 0.51143 0.51239 0.52705 0.58947 Eigenvalues --- 0.59667 0.64669 1.25123 Eigenvalue 1 is 4.59D-12 Eigenvector: D76 D75 D65 D63 D74 1 -0.26697 -0.26254 0.24583 0.24399 -0.22845 D73 D67 D61 D55 D60 1 -0.22402 0.21974 0.20605 0.20480 0.20154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 231 230 229 228 227 RFO step: Lambda=-8.12677779D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.42891 0.11332 0.03692 0.06144 0.35940 Iteration 1 RMS(Cart)= 0.00003850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 -0.00001 -0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 -0.00001 -0.00001 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64534 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 -0.00001 -0.00001 2.64398 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00001 0.00001 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 -0.00001 -0.00001 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00001 0.00001 2.25558 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00001 0.00001 2.15146 A12 1.92894 0.00000 0.00000 0.00001 0.00001 1.92895 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00001 0.00001 1.90069 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86024 A18 1.93132 0.00000 0.00000 0.00001 0.00001 1.93133 A19 1.91787 0.00000 0.00000 -0.00001 -0.00001 1.91787 A20 1.89710 0.00000 0.00000 -0.00001 -0.00001 1.89710 A21 1.91355 0.00000 0.00000 -0.00001 0.00000 1.91355 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92944 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90808 A26 1.92753 0.00000 0.00000 0.00001 0.00001 1.92755 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 -0.00001 -0.00001 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00001 0.00001 1.91485 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89868 0.00000 0.00000 0.00000 0.00000 1.89868 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 0.00000 0.00000 0.00000 0.00000 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10975 0.00000 0.00000 -0.00001 -0.00001 2.10974 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24728 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09158 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00001 2.13977 A68 2.04378 0.00000 0.00000 -0.00001 -0.00001 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05168 A83 2.14768 0.00000 0.00000 0.00001 0.00001 2.14768 A84 3.14149 0.00000 0.00000 0.00001 0.00001 3.14149 A85 3.14191 0.00000 0.00000 0.00001 0.00001 3.14192 D1 0.00025 0.00000 0.00000 0.00001 0.00001 0.00026 D2 3.12763 0.00000 0.00000 0.00003 0.00003 3.12766 D3 0.00807 0.00000 0.00000 -0.00001 -0.00001 0.00806 D4 -3.11308 0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.26406 0.00000 0.00000 -0.00001 -0.00001 1.26405 D6 -0.84940 0.00000 0.00000 0.00000 -0.00001 -0.84941 D7 -2.95042 0.00000 0.00000 -0.00002 -0.00002 -2.95044 D8 0.00509 0.00000 0.00000 0.00000 0.00000 0.00509 D9 3.08665 0.00000 0.00000 0.00000 0.00000 3.08665 D10 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D11 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14020 D12 -3.08129 0.00000 0.00000 0.00000 0.00000 -3.08130 D13 0.06780 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0.00000 -0.00003 -0.00003 2.04338 D51 -1.06627 0.00000 0.00000 -0.00001 -0.00001 -1.06628 D52 -2.13107 0.00000 0.00000 -0.00002 -0.00002 -2.13110 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D54 1.00700 0.00000 0.00000 -0.00004 -0.00004 1.00697 D55 3.10349 0.00000 0.00000 -0.00004 -0.00004 3.10345 D56 -1.08917 0.00000 0.00000 -0.00004 -0.00004 -1.08921 D57 -1.13158 0.00000 0.00000 -0.00003 -0.00003 -1.13162 D58 0.96490 0.00000 0.00000 -0.00004 -0.00004 0.96486 D59 3.05543 0.00000 0.00000 -0.00003 -0.00003 3.05539 D60 3.08497 0.00000 0.00000 -0.00004 -0.00004 3.08493 D61 -1.10174 0.00000 0.00000 -0.00004 -0.00004 -1.10177 D62 0.98879 0.00000 0.00000 -0.00003 -0.00004 0.98876 D63 2.36966 0.00000 0.00000 -0.00005 -0.00005 2.36960 D64 -0.78751 0.00000 0.00000 -0.00003 -0.00003 -0.78753 D65 -1.76460 0.00000 0.00000 -0.00005 -0.00005 -1.76466 D66 1.36142 0.00000 0.00000 -0.00003 -0.00003 1.36139 D67 0.30963 0.00000 0.00000 -0.00005 -0.00005 0.30958 D68 -2.84753 0.00000 0.00000 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-3.11602 0.00000 0.00000 0.00000 0.00000 -3.11602 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D90 0.00041 0.00000 0.00000 -0.00001 -0.00001 0.00040 D91 0.00604 0.00000 0.00000 -0.00001 -0.00001 0.00604 D92 -3.13153 0.00000 0.00000 -0.00001 -0.00001 -3.13154 D93 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00402 0.00000 0.00000 0.00001 0.00001 -0.00402 D96 3.14073 0.00000 0.00000 0.00001 0.00001 3.14073 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 -0.00001 0.00000 0.00334 D101 -3.10964 0.00000 0.00000 0.00002 0.00002 -3.10962 D102 0.02718 0.00000 0.00000 0.00002 0.00002 0.02720 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02216 0.00000 0.00000 -0.00002 -0.00002 -0.02218 D106 3.10870 0.00000 0.00000 -0.00003 -0.00002 3.10867 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 -0.00001 0.00000 -0.00194 D109 3.13918 0.00000 0.00000 0.00000 0.00001 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00239 0.00000 0.00000 0.00001 0.00001 0.00240 D112 -3.13721 0.00000 0.00000 0.00001 0.00000 -3.13720 D113 -3.14043 0.00000 0.00000 -0.00001 -0.00001 -3.14044 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D116 3.14020 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 0.00000 0.00001 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00001 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.932806D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992891 7.927714 6.677200 2 9 0 -2.007214 10.812240 2.835613 3 9 0 2.411910 9.469729 -0.000220 4 8 0 1.072951 8.393441 4.471029 5 7 0 1.117268 11.169536 5.084518 6 7 0 2.151548 10.906381 5.915110 7 7 0 2.699988 12.550416 4.462634 8 7 0 -0.511379 7.358159 6.486185 9 7 0 3.789824 4.282017 11.978633 10 6 0 3.071491 11.758990 5.503644 11 6 0 1.464429 12.144991 4.227304 12 6 0 -0.104934 10.396100 5.145237 13 6 0 -0.064537 9.168998 4.193331 14 6 0 -1.365214 8.319372 4.372090 15 6 0 -1.373723 7.104156 3.433480 16 6 0 -1.499368 7.859260 5.800299 17 6 0 -2.209236 7.235742 8.040523 18 6 0 -0.890929 7.007144 7.765310 19 6 0 2.997896 4.744378 11.268464 20 6 0 0.109712 6.429051 8.681389 21 6 0 -0.108378 6.398513 10.064211 22 6 0 0.832849 5.843693 10.916357 23 6 0 2.017558 5.316292 10.389638 24 6 0 2.251333 5.349064 9.010560 25 6 0 1.300647 5.902710 8.167350 26 6 0 0.062344 9.652402 2.751260 27 6 0 1.187887 9.325579 1.997026 28 6 0 1.313140 9.799869 0.701475 29 6 0 0.352773 10.600433 0.105763 30 6 0 -0.775786 10.932645 0.846832 31 6 0 -0.899426 10.457736 2.141234 32 1 0 4.042462 11.816259 5.974961 33 1 0 0.795204 12.524336 3.468578 34 1 0 0.904849 7.946717 5.320356 35 1 0 -2.219843 8.956929 4.135778 36 1 0 -2.757741 7.022168 8.945759 37 1 0 -1.011571 6.825614 10.485815 38 1 0 0.658261 5.825519 11.985912 39 1 0 3.170072 4.940605 8.605476 40 1 0 1.475483 5.924409 7.098200 41 1 0 1.961248 8.705612 2.430027 42 1 0 0.485272 10.954024 -0.909449 43 1 0 -1.559152 11.555895 0.432557 44 1 0 -0.946208 11.045182 4.900575 45 1 0 -0.210432 10.061375 6.177525 46 1 0 -0.494471 6.482342 3.614573 47 1 0 -2.270261 6.502709 3.599931 48 1 0 -1.365068 7.426561 2.389904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904064 0.000000 3 F 8.727980 5.419681 0.000000 4 O 4.649211 4.244124 4.789914 0.000000 5 N 5.471696 3.866216 5.515433 2.843419 0.000000 6 N 5.993204 5.175661 6.092856 3.092509 1.352356 7 N 7.660454 5.275055 5.430533 4.464052 2.190564 8 N 2.553190 5.243555 7.421442 2.764555 4.375358 9 N 9.348878 12.642953 13.126459 8.980497 10.104914 10 C 7.268607 5.814462 5.997356 4.048132 2.083773 11 C 6.607202 3.970558 5.091827 3.779786 1.344191 12 C 4.096356 3.020961 5.802448 2.419217 1.447643 13 C 4.035548 2.884031 4.879457 1.404451 2.488580 14 C 2.848905 2.997885 5.891272 2.441296 3.846259 15 C 3.717751 3.809021 5.631807 2.953807 5.045619 16 C 1.733278 4.215135 7.178979 2.944339 4.279843 17 C 1.718019 6.318484 9.539353 4.985410 5.939557 18 C 2.539621 6.326670 8.790707 4.078104 5.342752 19 C 8.191634 11.531828 12.233380 7.951491 9.113759 20 C 3.986090 7.607024 9.482414 4.744870 6.035300 21 C 4.704329 8.679815 10.820212 6.054665 7.004442 22 C 6.078641 9.902063 11.610910 6.935498 7.902901 23 C 6.760645 10.171899 11.196236 6.737289 7.950804 24 C 6.292526 9.279627 9.909582 5.591436 7.111807 25 C 4.975505 7.966984 8.981522 4.463001 6.105483 26 C 5.265170 2.373901 3.622772 2.358795 2.976349 27 C 6.429382 3.622438 2.346914 2.646276 3.596911 28 C 7.599747 4.074824 1.344866 4.030542 4.596240 29 C 7.843512 3.614759 2.351546 4.944190 5.069156 30 C 6.923753 2.342256 3.608189 4.795851 4.647339 31 C 5.599874 1.354632 4.065333 3.685041 3.638219 32 H 8.069084 6.889277 6.623269 4.774462 3.125363 33 H 6.765638 3.344468 4.896624 4.259852 2.133183 34 H 4.127198 4.781765 5.735794 0.974258 3.238411 35 H 2.848809 2.275482 6.230777 3.357440 4.114857 36 H 2.453909 7.229233 10.618210 6.047959 6.864804 37 H 4.432358 8.683898 11.343214 6.555988 7.250905 38 H 6.777356 10.756398 12.650016 7.952337 8.740620 39 H 7.114997 9.724799 9.754270 5.780454 7.443838 40 H 4.914961 7.361367 7.989603 3.627697 5.629795 41 H 6.571689 4.511216 2.587098 2.247712 3.718810 42 H 8.877692 4.500897 2.596491 5.987611 6.031045 43 H 7.363075 2.555085 4.506520 5.765270 5.380822 44 H 4.130849 2.333252 6.146284 3.360542 2.075388 45 H 3.541788 3.867893 6.737303 2.709465 2.045843 46 H 4.208430 4.652223 5.517088 2.615842 5.169935 47 H 3.467336 4.384682 6.609616 3.938369 5.954715 48 H 4.613227 3.474742 4.914550 3.348115 5.237633 6 7 8 9 10 6 N 0.000000 7 N 2.261266 0.000000 8 N 4.472939 6.431732 0.000000 9 N 9.128661 11.226950 7.624302 0.000000 10 C 1.320054 1.359438 5.759311 9.916986 0.000000 11 C 2.203402 1.321498 5.649790 11.283480 2.088227 12 C 2.438197 3.602029 3.345508 9.962251 3.474997 13 C 3.300614 4.375970 2.955670 9.967427 4.273131 14 C 4.630458 5.868203 2.474340 10.036640 5.726757 15 C 5.748299 6.878664 3.182320 10.375275 6.761138 16 C 4.756818 6.436683 1.302944 8.885045 6.015701 17 C 6.083372 8.071403 2.305141 7.760278 7.401460 18 C 5.280526 7.384458 1.379649 6.862059 6.587560 19 C 8.206399 10.360613 6.482057 1.159856 9.079833 20 C 5.645164 7.872644 2.463315 5.387466 6.875932 21 C 6.530174 8.781258 3.726339 4.831205 7.723021 22 C 7.237558 9.492992 4.871035 3.508698 8.324646 23 C 7.161595 9.376974 5.079536 2.595295 8.154267 24 C 6.362039 8.529032 4.247530 3.509273 7.352433 25 C 5.552777 7.737898 2.868464 4.832031 6.672873 26 C 3.993393 4.276032 4.420675 11.308384 4.590022 27 C 4.333470 4.331887 5.187561 11.482163 4.665386 28 C 5.395303 4.861602 6.538630 12.796677 5.476384 29 C 6.089147 5.319227 7.208945 13.881669 6.153926 30 C 5.852984 5.269936 6.682003 13.747459 6.096745 31 C 4.873589 4.766969 5.351313 12.526092 5.363511 32 H 2.099289 2.151361 6.393236 9.637048 1.080834 33 H 3.231558 2.148728 6.123928 12.219844 3.147813 34 H 3.266130 5.015203 1.926463 8.129315 4.388777 35 H 5.106412 6.101207 3.316523 10.930749 6.141728 36 H 6.955074 8.969211 3.347915 7.718637 8.262299 37 H 6.895602 9.100975 4.065814 5.634872 8.113669 38 H 8.056035 10.295271 5.827868 3.491295 9.113153 39 H 6.623137 8.677173 4.887642 3.492280 7.491425 40 H 5.164960 7.235302 2.525435 5.645551 6.255573 41 H 4.126185 4.411320 4.937806 10.681187 4.472458 42 H 7.025194 6.026003 8.283656 14.884166 6.961628 43 H 6.652034 5.947342 7.440781 14.657173 6.870228 44 H 3.262612 3.968913 4.037001 10.875169 4.124939 45 H 2.522270 4.196037 2.737374 9.113499 3.755933 46 H 5.644999 6.909797 3.002249 9.651638 6.642868 47 H 6.656184 7.875430 3.486535 10.576330 7.732201 48 H 6.074769 6.861107 4.184851 11.331584 6.938903 11 12 13 14 15 11 C 0.000000 12 C 2.522721 0.000000 13 C 3.345956 1.553556 0.000000 14 C 4.760589 2.549286 1.563836 0.000000 15 C 5.839116 3.921330 2.560256 1.535516 0.000000 16 C 5.442968 2.968014 2.521210 1.506480 2.487529 17 C 7.220609 4.774791 4.810208 3.917146 4.684042 18 C 6.668033 4.355180 4.256239 3.668900 4.359731 19 C 10.329499 8.891762 8.888941 8.909393 9.277208 20 C 7.371981 5.318639 5.261211 4.931407 5.495171 21 C 8.340577 6.338534 6.491898 6.137554 6.787166 22 C 9.211335 7.410106 7.553942 7.334023 7.902606 23 C 9.214741 7.603496 7.587666 7.528115 7.942630 24 C 8.347657 6.779770 6.569691 6.589199 6.879331 25 C 7.383553 5.594584 5.322141 5.229824 5.568236 26 C 3.218314 2.512408 1.526220 2.538106 3.003542 27 C 3.605509 3.567721 2.533148 3.629285 3.682385 28 C 4.237211 4.702494 3.806449 4.779003 4.685077 29 C 4.539663 5.064341 4.351019 5.133836 5.126250 30 C 4.232722 4.383402 3.849076 4.427648 4.658927 31 C 3.575797 3.107901 2.563004 3.125104 3.625100 32 H 3.131873 4.461635 5.200926 6.636292 7.615648 33 H 1.080476 2.854965 3.538745 4.813052 5.838135 34 H 4.374174 2.655147 1.924543 2.488225 3.076052 35 H 4.872984 2.750102 2.166479 1.092114 2.154509 36 H 8.144560 5.732780 5.869225 4.953818 5.683964 37 H 8.578771 6.487845 6.781127 6.303492 7.067119 38 H 10.039006 8.262415 8.510323 8.263415 8.883016 39 H 8.601209 7.243020 6.914407 7.064449 7.216410 40 H 6.851117 5.129113 4.619230 4.608371 4.789567 41 H 3.912334 3.807784 2.725394 3.871194 3.833224 42 H 5.363150 6.108915 5.433873 6.185495 6.094126 43 H 4.887656 5.066481 4.698359 5.102217 5.371955 44 H 2.733870 1.090371 2.190344 2.808007 4.226916 45 H 3.309075 1.090316 2.180515 2.761827 4.198591 46 H 6.023149 4.220447 2.781713 2.169494 1.092030 47 H 6.795355 4.715412 3.510904 2.171544 1.092349 48 H 5.800489 4.242400 2.824857 2.173976 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431315 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734901 6.613677 5.702207 0.000000 20 C 3.596570 2.537515 1.474678 4.227610 0.000000 21 C 4.716945 3.034776 2.503550 3.719587 1.400247 22 C 5.972922 4.411633 3.775464 2.453549 2.420878 23 C 6.316445 5.202732 4.266775 1.435439 2.792171 24 C 5.538466 4.939352 3.764796 2.453800 2.421005 25 C 4.155850 3.756639 2.486848 3.720121 1.399856 26 C 3.866645 6.243126 5.748636 10.259091 6.749716 27 C 4.882245 7.240975 6.555129 10.498719 7.364309 28 C 6.137929 8.534841 7.909172 11.834596 8.745838 29 C 6.585757 8.991411 8.551443 12.880061 9.539438 30 C 5.874190 8.214077 7.955385 12.694320 9.080019 31 C 4.527777 6.848245 6.598249 11.451546 7.747405 32 H 6.811771 8.020687 7.118376 8.895156 7.198144 33 H 5.697799 7.609111 7.193355 11.234671 8.049583 34 H 2.453212 4.195512 3.175754 7.072186 3.772545 35 H 2.120046 4.267275 4.329108 9.790077 5.699086 36 H 3.489719 1.079779 2.208772 6.611403 2.940063 37 H 4.822907 2.753554 2.729222 4.584748 2.161132 38 H 6.859538 5.077141 4.648624 2.675349 3.403678 39 H 6.179905 5.875695 4.633378 2.675754 3.403974 40 H 3.778615 4.023025 2.686496 4.593617 2.150926 41 H 4.904172 7.143607 6.283705 9.740842 6.905827 42 H 7.650953 10.059225 9.629290 13.898725 10.611343 43 H 6.517771 8.773111 8.654879 13.586035 9.854586 44 H 3.356425 5.095719 4.951314 9.788060 6.059554 45 H 2.579334 3.930672 3.508911 8.030037 4.423302 46 H 2.771844 4.805941 4.202525 8.590647 5.102990 47 H 2.697430 4.501103 4.416718 9.468454 5.611677 48 H 3.440358 5.716514 5.412551 10.249800 6.538562 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407636 1.399686 0.000000 24 C 2.789222 2.426689 1.399135 0.000000 25 C 2.414385 2.789150 2.407574 1.386121 0.000000 26 C 8.006009 9.042608 8.998307 7.905013 6.702806 27 C 8.679141 9.581443 9.338022 8.132235 7.057027 28 C 10.062344 10.964754 10.698559 9.472632 8.421834 29 C 10.818478 11.820575 11.681256 10.510795 9.378499 30 C 10.293875 11.396512 11.419778 10.343417 9.121502 31 C 8.937371 10.064440 10.147877 9.122141 7.867824 32 H 7.956344 8.389908 8.114134 7.365298 6.877076 33 H 9.046797 10.005090 10.067329 9.182505 8.135100 34 H 5.091927 5.978556 5.818494 4.709398 3.527037 35 H 6.793386 8.061478 8.385736 7.534693 6.162440 36 H 2.942618 4.261971 5.272408 5.281505 4.281310 37 H 1.084400 2.133406 3.385695 3.873386 3.401968 38 H 2.146856 1.083863 2.157567 3.408461 3.872988 39 H 3.873196 3.408571 2.157003 1.083981 2.147639 40 H 3.395676 3.872702 3.390754 2.142448 1.083568 41 H 8.239346 9.026720 8.651362 7.392833 6.419464 42 H 11.896483 12.887435 12.720113 11.530010 10.419639 43 H 11.021438 12.176247 12.282872 11.252852 9.998198 44 H 6.996901 8.149244 8.469587 7.717643 6.493473 45 H 5.341657 6.429137 6.724704 6.024304 4.851520 46 H 6.461728 7.448873 7.319253 6.159581 4.928103 47 H 6.817002 7.974565 8.117456 7.144972 5.828610 48 H 7.844179 8.946324 8.938184 7.824796 6.542709 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405797 1.385313 0.000000 29 C 2.825202 2.428898 1.384948 0.000000 30 C 2.443017 2.785969 2.380741 1.390394 0.000000 31 C 1.394882 2.378961 2.720505 2.394057 1.384306 32 H 5.560203 5.493273 6.270939 7.038432 7.091826 33 H 3.049530 3.542840 3.917632 3.899446 3.446019 34 H 3.196784 3.609140 4.993489 5.876987 5.634955 35 H 2.758432 4.040147 4.998696 5.055738 4.099502 36 H 7.296768 8.316163 9.604994 10.031192 9.209375 37 H 8.304659 9.118496 10.487316 11.129069 10.480138 38 H 10.013937 10.597583 11.981771 12.807461 12.337679 39 H 8.132088 8.174880 9.462234 10.593203 10.567445 40 H 5.898371 6.137804 7.480885 8.486451 8.320471 41 H 2.146029 1.081635 2.146004 3.402902 3.867498 42 H 3.908181 3.404864 2.147677 1.083161 2.162232 43 H 3.410120 3.868863 3.377278 2.162212 1.083386 44 H 2.752556 3.992743 4.928276 4.987522 4.058884 45 H 3.461352 4.469145 5.690060 6.121608 5.430933 46 H 3.332361 3.678421 4.770700 5.476152 5.248306 47 H 4.010219 4.743067 5.666840 5.990064 5.425619 48 H 2.668792 3.205964 3.956790 4.271035 3.875687 31 32 33 34 35 31 C 0.000000 32 H 6.400414 0.000000 33 H 2.984032 4.162693 0.000000 34 H 4.434799 5.024588 4.939200 0.000000 35 H 2.823850 7.125645 4.718268 3.491053 0.000000 36 H 7.845891 8.834688 8.537961 5.235733 5.212346 37 H 9.101479 8.414131 9.218540 5.622411 6.806276 38 H 10.990974 9.136373 10.836876 6.999280 8.928259 39 H 9.422631 7.413183 9.462594 4.995994 8.072190 40 H 7.124799 6.524181 7.562802 2.752468 5.623838 41 H 3.367016 5.155010 4.125639 3.169527 4.522639 42 H 3.386792 7.796932 4.661444 6.930397 6.063031 43 H 2.135596 7.884422 3.962108 6.556527 4.572197 44 H 2.821567 5.160978 2.696484 3.633609 2.562784 45 H 4.113813 4.605188 3.796824 2.539757 3.070222 46 H 4.258928 7.389578 6.179827 2.648053 3.061396 47 H 4.432745 8.586330 6.758278 3.889260 2.512543 48 H 3.076797 7.833483 5.640711 3.743078 2.474013 36 37 38 39 40 36 H 0.000000 37 H 2.336561 0.000000 38 H 4.726898 2.457401 0.000000 39 H 6.291873 4.957326 4.303443 0.000000 40 H 4.747498 4.298087 4.956547 2.472121 0.000000 41 H 8.219343 8.790209 10.065170 7.332987 5.455538 42 H 11.095122 12.212140 13.878826 11.571653 9.507891 43 H 9.719357 11.124001 13.085646 11.529277 9.238693 44 H 5.985800 7.000281 8.945457 8.242325 6.075892 45 H 4.836184 5.447324 7.241164 6.598866 4.561188 46 H 5.816816 6.899218 8.475820 6.380827 4.040751 47 H 5.393084 7.007423 8.908395 7.555983 5.157802 48 H 6.714336 8.125877 9.936829 8.085840 5.700285 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475544 5.984465 4.538691 0.000000 45 H 4.538505 7.176770 6.087470 1.771961 0.000000 46 H 3.518044 6.436040 6.082738 4.762077 4.411222 47 H 4.911937 6.909535 6.006049 4.907021 4.852936 48 H 3.563981 5.172280 4.573869 4.424176 4.756207 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774627 1.771170 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319169 0.0729741 0.0655468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4808986280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4384424201 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000008 0.000003 0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3004 2533. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 2264 856. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001658 0.000001871 0.000001001 2 9 0.000001087 0.000001336 0.000001488 3 9 -0.000001883 -0.000000095 -0.000000498 4 8 0.000000038 -0.000000936 0.000000600 5 7 0.000007496 0.000002726 0.000000950 6 7 0.000002049 -0.000001102 -0.000000458 7 7 0.000001357 -0.000001093 -0.000001329 8 7 -0.000001589 0.000001017 0.000001282 9 7 -0.000001975 -0.000001609 -0.000003374 10 6 -0.000000687 -0.000005332 0.000001045 11 6 -0.000000752 -0.000001747 -0.000000184 12 6 0.000000873 -0.000000022 0.000000352 13 6 0.000001032 0.000002155 -0.000000640 14 6 -0.000001673 0.000000124 0.000001017 15 6 -0.000001191 0.000002331 0.000001003 16 6 -0.000000553 0.000001471 -0.000000361 17 6 -0.000001384 0.000000305 0.000001455 18 6 0.000000195 0.000001303 -0.000001038 19 6 0.000003675 -0.000005577 0.000001513 20 6 -0.000000763 -0.000000832 0.000001414 21 6 0.000000459 -0.000000253 -0.000001471 22 6 0.000000427 -0.000001041 -0.000000727 23 6 -0.000002157 -0.000000931 0.000000601 24 6 -0.000000618 -0.000001601 -0.000003199 25 6 -0.000000181 -0.000000463 -0.000001601 26 6 -0.000000069 0.000000793 -0.000000427 27 6 -0.000000393 0.000000220 -0.000001425 28 6 0.000000172 -0.000002696 0.000003085 29 6 -0.000001107 0.000001312 -0.000001409 30 6 -0.000000305 0.000001519 -0.000000052 31 6 -0.000001611 0.000001490 0.000004157 32 1 0.000002204 -0.000001862 -0.000000959 33 1 0.000001242 0.000000873 -0.000000578 34 1 0.000000385 -0.000000384 -0.000001659 35 1 -0.000001120 0.000001999 0.000000669 36 1 0.000001109 0.000001318 0.000000790 37 1 0.000001386 0.000000205 0.000000225 38 1 0.000001304 -0.000001082 -0.000000701 39 1 -0.000000630 -0.000002254 -0.000001480 40 1 -0.000001347 -0.000001003 -0.000000945 41 1 -0.000001491 -0.000000251 -0.000000892 42 1 -0.000001045 0.000000996 0.000000056 43 1 -0.000000321 0.000002060 0.000001112 44 1 0.000001638 0.000000958 -0.000000118 45 1 0.000001492 0.000000448 0.000000721 46 1 -0.000002106 0.000000435 -0.000000064 47 1 -0.000002492 0.000001525 0.000000518 48 1 -0.000001835 0.000001376 0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007496 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003375 RMS 0.000000755 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 DE= 3.77D-10 DEPred=-1.93D-11 R=-1.95D+01 Trust test=-1.95D+01 RLast= 2.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00195 0.00257 0.00334 0.00392 Eigenvalues --- 0.00493 0.00575 0.00779 0.00905 0.01073 Eigenvalues --- 0.01444 0.01453 0.01574 0.01705 0.01793 Eigenvalues --- 0.01819 0.01928 0.01964 0.02008 0.02091 Eigenvalues --- 0.02116 0.02150 0.02190 0.02195 0.02245 Eigenvalues --- 0.02296 0.02343 0.02594 0.02696 0.02754 Eigenvalues --- 0.03009 0.03464 0.03602 0.03814 0.04031 Eigenvalues --- 0.04122 0.04499 0.04923 0.05170 0.05308 Eigenvalues --- 0.05345 0.05577 0.05955 0.06380 0.06765 Eigenvalues --- 0.07383 0.07707 0.08233 0.08550 0.10333 Eigenvalues --- 0.10558 0.11653 0.12225 0.12905 0.13602 Eigenvalues --- 0.13700 0.14200 0.14473 0.14600 0.14941 Eigenvalues --- 0.15004 0.15532 0.15842 0.15865 0.16003 Eigenvalues --- 0.16657 0.17016 0.17261 0.18139 0.18904 Eigenvalues --- 0.19045 0.19780 0.19986 0.20830 0.21367 Eigenvalues --- 0.21470 0.22205 0.22383 0.22944 0.23060 Eigenvalues --- 0.23629 0.24435 0.24725 0.25595 0.26286 Eigenvalues --- 0.26718 0.27776 0.28257 0.29263 0.29938 Eigenvalues --- 0.30411 0.30465 0.32395 0.33102 0.33432 Eigenvalues --- 0.33871 0.34145 0.34457 0.34521 0.34581 Eigenvalues --- 0.34749 0.35185 0.35329 0.35455 0.35510 Eigenvalues --- 0.35676 0.35730 0.35962 0.35981 0.36267 Eigenvalues --- 0.36402 0.37070 0.37428 0.37875 0.38601 Eigenvalues --- 0.39669 0.40466 0.41009 0.41917 0.42776 Eigenvalues --- 0.43593 0.44621 0.44884 0.46032 0.46455 Eigenvalues --- 0.47380 0.47720 0.48701 0.48969 0.49539 Eigenvalues --- 0.50277 0.50751 0.50963 0.52733 0.58131 Eigenvalues --- 0.59155 0.64126 1.24984 Eigenvalue 1 is 6.58D-11 Eigenvector: D31 D32 D61 D60 D62 1 0.21149 0.20358 0.19377 0.19049 0.17650 D30 D2 D58 D34 D57 1 0.17589 -0.17545 0.17424 0.17248 0.17096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 232 231 230 229 228 RFO step: Lambda=-2.53005770D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01443 0.30581 0.25169 0.25333 0.17475 Iteration 1 RMS(Cart)= 0.00005174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 -0.00001 2.55558 R8 2.54015 0.00000 0.00000 -0.00001 -0.00001 2.54014 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 -0.00001 0.00000 0.00000 2.49454 R11 2.56896 0.00000 0.00000 0.00000 0.00001 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 -0.00001 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00001 0.00000 0.00001 2.95523 R22 2.88414 0.00000 -0.00001 0.00000 0.00000 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00001 0.00000 0.00001 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64398 0.00000 0.00001 0.00000 0.00001 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61786 0.00000 -0.00001 0.00000 -0.00001 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00001 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00001 1.86068 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25558 0.00000 -0.00001 0.00000 -0.00001 2.25557 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12276 0.00000 0.00000 0.00000 0.00001 2.12276 A11 2.15146 0.00000 -0.00001 0.00000 0.00000 2.15145 A12 1.92895 0.00000 -0.00001 0.00000 -0.00001 1.92894 A13 2.14436 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95448 A16 1.90069 0.00000 -0.00001 0.00001 0.00000 1.90069 A17 1.86024 0.00000 0.00000 0.00001 0.00001 1.86025 A18 1.93133 0.00000 -0.00001 0.00000 -0.00001 1.93132 A19 1.91787 0.00000 0.00001 0.00000 0.00001 1.91788 A20 1.89710 0.00000 0.00001 0.00000 0.00000 1.89710 A21 1.91355 0.00000 0.00001 0.00000 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-3.13978 0.00000 -0.00001 0.00001 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-4.005479D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927644 6.677186 2 9 0 -2.007175 10.812292 2.835661 3 9 0 2.411881 9.469674 -0.000231 4 8 0 1.072976 8.393460 4.471045 5 7 0 1.117285 11.169581 5.084489 6 7 0 2.151585 10.906447 5.915056 7 7 0 2.699969 12.550455 4.462528 8 7 0 -0.511366 7.358190 6.486210 9 7 0 3.789786 4.281972 11.978659 10 6 0 3.071513 11.759048 5.503542 11 6 0 1.464401 12.145021 4.227248 12 6 0 -0.104909 10.396133 5.145248 13 6 0 -0.064510 9.169022 4.193354 14 6 0 -1.365197 8.319400 4.372112 15 6 0 -1.373713 7.104180 3.433509 16 6 0 -1.499357 7.859279 5.800317 17 6 0 -2.209261 7.235634 8.040499 18 6 0 -0.890936 7.007114 7.765310 19 6 0 2.997862 4.744338 11.268492 20 6 0 0.109704 6.429026 8.681396 21 6 0 -0.108397 6.398488 10.064214 22 6 0 0.832821 5.843663 10.916368 23 6 0 2.017535 5.316268 10.389658 24 6 0 2.251332 5.349059 9.010581 25 6 0 1.300650 5.902703 8.167363 26 6 0 0.062364 9.652422 2.751282 27 6 0 1.187888 9.325568 1.997032 28 6 0 1.313128 9.799840 0.701476 29 6 0 0.352762 10.600412 0.105768 30 6 0 -0.775782 10.932650 0.846851 31 6 0 -0.899407 10.457763 2.141265 32 1 0 4.042496 11.816342 5.974831 33 1 0 0.795148 12.524351 3.468541 34 1 0 0.904880 7.946733 5.320369 35 1 0 -2.219824 8.956960 4.135795 36 1 0 -2.757769 7.021998 8.945716 37 1 0 -1.011593 6.825593 10.485809 38 1 0 0.658225 5.825484 11.985921 39 1 0 3.170082 4.940612 8.605507 40 1 0 1.475492 5.924411 7.098214 41 1 0 1.961243 8.705591 2.430025 42 1 0 0.485245 10.953984 -0.909453 43 1 0 -1.559146 11.555905 0.432581 44 1 0 -0.946193 11.045199 4.900575 45 1 0 -0.210396 10.061427 6.177543 46 1 0 -0.494495 6.482326 3.614639 47 1 0 -2.270283 6.502768 3.599925 48 1 0 -1.365005 7.426575 2.389932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904098 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649238 4.244121 4.789907 0.000000 5 N 5.471790 3.866153 5.515437 2.843435 0.000000 6 N 5.993318 5.175599 6.092839 3.092518 1.352352 7 N 7.660540 5.274951 5.430509 4.464054 2.190556 8 N 2.553189 5.243546 7.421432 2.764564 4.375388 9 N 9.348872 12.642953 13.126488 8.980516 10.104998 10 C 7.268716 5.814379 5.997321 4.048132 2.083766 11 C 6.607271 3.970457 5.091835 3.779796 1.344186 12 C 4.096435 3.020927 5.802458 2.419227 1.447644 13 C 4.035583 2.884027 4.879452 1.404452 2.488573 14 C 2.848906 2.997888 5.891250 2.441303 3.846261 15 C 3.717702 3.809042 5.631772 2.953813 5.045621 16 C 1.733277 4.215134 7.178964 2.944353 4.279874 17 C 1.718020 6.318517 9.539351 4.985443 5.939683 18 C 2.539616 6.326675 8.790701 4.078123 5.342835 19 C 8.191629 11.531830 12.233409 7.951513 9.113847 20 C 3.986086 7.607025 9.482416 4.744888 6.035381 21 C 4.704322 8.679805 10.820215 6.054676 7.004519 22 C 6.078635 9.902055 11.610923 6.935513 7.902983 23 C 6.760637 10.171895 11.196253 6.737305 7.950882 24 C 6.292521 9.279625 9.909590 5.591448 7.111873 25 C 4.975500 7.966983 8.981521 4.463012 6.105549 26 C 5.265191 2.373902 3.622769 2.358794 2.976321 27 C 6.429390 3.622441 2.346909 2.646275 3.596910 28 C 7.599745 4.074826 1.344865 4.030536 4.596232 29 C 7.843513 3.614763 2.351547 4.944188 5.069134 30 C 6.923763 2.342259 3.608191 4.795850 4.647302 31 C 5.599893 1.354631 4.065336 3.685039 3.638172 32 H 8.069208 6.889196 6.623226 4.774467 3.125359 33 H 6.765682 3.344353 4.896657 4.259866 2.133181 34 H 4.127230 4.781765 5.735782 0.974255 3.238441 35 H 2.848827 2.275484 6.230752 3.357448 4.114852 36 H 2.453917 7.229281 10.618209 6.047991 6.864951 37 H 4.432348 8.683877 11.343208 6.555991 7.250972 38 H 6.777350 10.756388 12.650031 7.952351 8.740702 39 H 7.114996 9.724801 9.754282 5.780467 7.443897 40 H 4.914953 7.361367 7.989596 3.627705 5.629850 41 H 6.571692 4.511216 2.587091 2.247711 3.718829 42 H 8.877688 4.500901 2.596495 5.987609 6.031028 43 H 7.363086 2.555090 4.506522 5.765269 5.380779 44 H 4.130922 2.333195 6.146286 3.360544 2.075388 45 H 3.541895 3.867867 6.737314 2.709483 2.045851 46 H 4.208346 4.652270 5.517114 2.615881 5.169976 47 H 3.467274 4.384670 6.609563 3.938395 5.954720 48 H 4.613206 3.474786 4.914468 3.348082 5.237604 6 7 8 9 10 6 N 0.000000 7 N 2.261266 0.000000 8 N 4.472992 6.431763 0.000000 9 N 9.128782 11.227098 7.624305 0.000000 10 C 1.320052 1.359441 5.759358 9.917143 0.000000 11 C 2.203403 1.321499 5.649807 11.283587 2.088231 12 C 2.438195 3.602020 3.345517 9.962285 3.474992 13 C 3.300603 4.375944 2.955670 9.967439 4.273109 14 C 4.630469 5.868182 2.474341 10.036644 5.726752 15 C 5.748307 6.878639 3.182317 10.375267 6.761128 16 C 4.756867 6.436703 1.302945 8.885048 6.015740 17 C 6.083531 8.071538 2.305142 7.760270 7.401621 18 C 5.280642 7.384551 1.379646 6.862060 6.587676 19 C 8.206525 10.360760 6.482062 1.159855 9.079990 20 C 5.645283 7.872752 2.463314 5.387466 6.876061 21 C 6.530294 8.781373 3.726329 4.831208 7.723158 22 C 7.237683 9.493122 4.871030 3.508701 8.324795 23 C 7.161713 9.377102 5.079537 2.595297 8.154410 24 C 6.362137 8.529136 4.247535 3.509274 7.352549 25 C 5.552876 7.737991 2.868470 4.832033 6.672981 26 C 3.993356 4.275970 4.420674 11.308400 4.589965 27 C 4.333452 4.331854 5.187559 11.482187 4.665349 28 C 5.395276 4.861555 6.538622 12.796701 5.476335 29 C 6.089110 5.319155 7.208936 13.881692 6.153861 30 C 5.852937 5.269844 6.681994 13.747475 6.096669 31 C 4.873537 4.766878 5.351306 12.526102 5.363436 32 H 2.099292 2.151363 6.393300 9.637248 1.080835 33 H 3.231558 2.148728 6.123930 12.219933 3.147817 34 H 3.266165 5.015226 1.926479 8.129328 4.388803 35 H 5.106416 6.101173 3.316526 10.930757 6.141715 36 H 6.955257 8.969376 3.347913 7.718611 8.262489 37 H 6.895712 9.101079 4.065793 5.634878 8.113797 38 H 8.056160 10.295406 5.827860 3.491297 9.113308 39 H 6.623221 8.677269 4.887655 3.492276 7.491527 40 H 5.165041 7.235374 2.525446 5.645556 6.255657 41 H 4.126190 4.411322 4.937805 10.681217 4.472449 42 H 7.025160 6.025935 8.283646 14.884192 6.961566 43 H 6.651982 5.947240 7.440772 14.657186 6.870147 44 H 3.262615 3.968901 4.036997 10.875202 4.124937 45 H 2.522283 4.196041 2.737398 9.113534 3.755944 46 H 5.645042 6.909826 3.002223 9.651604 6.642902 47 H 6.656211 7.875405 3.486571 10.576368 7.732206 48 H 6.074736 6.861035 4.184839 11.331553 6.938845 11 12 13 14 15 11 C 0.000000 12 C 2.522711 0.000000 13 C 3.345936 1.553556 0.000000 14 C 4.760566 2.549290 1.563841 0.000000 15 C 5.839092 3.921335 2.560264 1.535516 0.000000 16 C 5.442977 2.968034 2.521219 1.506479 2.487517 17 C 7.220717 4.774885 4.810247 3.917149 4.683991 18 C 6.668103 4.355228 4.256254 3.668898 4.359701 19 C 10.329604 8.891799 8.888956 8.909400 9.277202 20 C 7.372059 5.318679 5.261222 4.931407 5.495150 21 C 8.340655 6.338565 6.491902 6.137547 6.787140 22 C 9.211425 7.410138 7.553949 7.334020 7.902586 23 C 9.214832 7.603527 7.587675 7.528116 7.942619 24 C 8.347732 6.779795 6.569697 6.589204 6.879326 25 C 7.383621 5.594612 5.322147 5.229827 5.568225 26 C 3.218266 2.512401 1.526219 2.538103 3.003546 27 C 3.605502 3.567730 2.533148 3.629273 3.682368 28 C 4.237196 4.702499 3.806445 4.778984 4.685051 29 C 4.539622 5.064341 4.351017 5.133818 5.126228 30 C 4.232653 4.383393 3.849074 4.427634 4.658917 31 C 3.575717 3.107883 2.563000 3.125097 3.625104 32 H 3.131876 4.461634 5.200910 6.636298 7.615649 33 H 1.080475 2.854954 3.538728 4.813018 5.838103 34 H 4.374197 2.655165 1.924545 2.488237 3.076056 35 H 4.872947 2.750105 2.166486 1.092115 2.154508 36 H 8.144693 5.732888 5.869268 4.953823 5.683906 37 H 8.578837 6.487867 6.781122 6.303474 7.067083 38 H 10.039098 8.262446 8.510329 8.263410 8.882994 39 H 8.601280 7.243043 6.914416 7.064461 7.216416 40 H 6.851172 5.129136 4.619234 4.608375 4.789560 41 H 3.912358 3.807801 2.725394 3.871181 3.833201 42 H 5.363116 6.108918 5.433871 6.185474 6.094099 43 H 4.887576 5.066469 4.698357 5.102204 5.371947 44 H 2.733852 1.090372 2.190335 2.807991 4.226900 45 H 3.309073 1.090316 2.180523 2.761848 4.198612 46 H 6.023179 4.220476 2.781750 2.169500 1.092032 47 H 6.795324 4.715417 3.510912 2.171545 1.092350 48 H 5.800432 4.242391 2.824843 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431319 0.000000 18 C 2.226557 1.365991 0.000000 19 C 7.734906 6.613670 5.702209 0.000000 20 C 3.596571 2.537512 1.474680 4.227611 0.000000 21 C 4.716938 3.034776 2.503549 3.719589 1.400245 22 C 5.972918 4.411629 3.775464 2.453550 2.420878 23 C 6.316446 5.202723 4.266775 1.435442 2.792169 24 C 5.538472 4.939344 3.764797 2.453804 2.421004 25 C 4.155855 3.756631 2.486849 3.720126 1.399857 26 C 3.866646 6.243153 5.748644 10.259108 6.749725 27 C 4.882241 7.240990 6.555133 10.498745 7.364318 28 C 6.137917 8.534847 7.909169 11.834621 8.745841 29 C 6.585746 8.991421 8.551442 12.880084 9.539442 30 C 5.874180 8.214095 7.955386 12.694337 9.080023 31 C 4.527772 6.848269 6.598252 11.451558 7.747409 32 H 6.811824 8.020869 7.118515 8.895355 7.198301 33 H 5.697792 7.609192 7.193400 11.234757 8.049639 34 H 2.453234 4.195550 3.175779 7.072204 3.772565 35 H 2.120050 4.267293 4.329113 9.790087 5.699092 36 H 3.489724 1.079778 2.208766 6.611377 2.940048 37 H 4.822888 2.753558 2.729216 4.584751 2.161128 38 H 6.859532 5.077141 4.648625 2.675347 3.403678 39 H 6.179917 5.875687 4.633382 2.675756 3.403976 40 H 3.778622 4.023011 2.686493 4.593626 2.150926 41 H 4.904168 7.143619 6.283710 9.740873 6.905838 42 H 7.650938 10.059231 9.629287 13.898751 10.611346 43 H 6.517761 8.773130 8.654879 13.586050 9.854589 44 H 3.356429 5.095807 4.951353 9.788094 6.059586 45 H 2.579376 3.930798 3.508984 8.030076 4.423357 46 H 2.771811 4.805844 4.202456 8.590613 5.102933 47 H 2.697438 4.501057 4.416717 9.468492 5.611695 48 H 3.440351 5.716479 5.412521 10.249773 6.538532 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399685 0.000000 24 C 2.789223 2.426692 1.399139 0.000000 25 C 2.414387 2.789154 2.407577 1.386122 0.000000 26 C 8.006012 9.042615 8.998317 7.905020 6.702811 27 C 8.679147 9.581457 9.338039 8.132245 7.057033 28 C 10.062345 10.964764 10.698573 9.472640 8.421834 29 C 10.818479 11.820584 11.681269 10.510803 9.378501 30 C 10.293873 11.396516 11.419787 10.343423 9.121504 31 C 8.937367 10.064441 10.147881 9.122144 7.867825 32 H 7.956515 8.390096 8.114316 7.365446 6.877212 33 H 9.046850 10.005156 10.067400 9.182564 8.135151 34 H 5.091941 5.978570 5.818508 4.709406 3.527048 35 H 6.793384 8.061479 8.385741 7.534701 6.162448 36 H 2.942613 4.261957 5.272382 5.281479 4.281287 37 H 1.084400 2.133408 3.385694 3.873387 3.401967 38 H 2.146858 1.083862 2.157564 3.408463 3.872991 39 H 3.873197 3.408573 2.157006 1.083981 2.147642 40 H 3.395676 3.872706 3.390760 2.142453 1.083569 41 H 8.239356 9.026738 8.651384 7.392847 6.419472 42 H 11.896484 12.887445 12.720128 11.530018 10.419640 43 H 11.021433 12.176248 12.282879 11.252856 9.998199 44 H 6.996928 8.149272 8.469614 7.717663 6.493495 45 H 5.341698 6.429176 6.724740 6.024336 4.851560 46 H 6.461666 7.448820 7.319212 6.159550 4.928063 47 H 6.817013 7.974586 8.117490 7.145016 5.828647 48 H 7.844147 8.946294 8.938154 7.824766 6.542676 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405794 1.385309 0.000000 29 C 2.825201 2.428897 1.384950 0.000000 30 C 2.443016 2.785970 2.380743 1.390395 0.000000 31 C 1.394882 2.378964 2.720508 2.394061 1.384308 32 H 5.560150 5.493235 6.270885 7.038361 7.091748 33 H 3.049493 3.542851 3.917641 3.899422 3.445953 34 H 3.196783 3.609135 4.993480 5.876982 5.634953 35 H 2.758427 4.040134 4.998673 5.055714 4.099482 36 H 7.296800 8.316181 9.605004 10.031208 9.209402 37 H 8.304652 9.118494 10.487308 11.129060 10.480125 38 H 10.013944 10.597597 11.981782 12.807470 12.337682 39 H 8.132099 8.174894 9.462245 10.593215 10.567455 40 H 5.898374 6.137805 7.480880 8.486449 8.320471 41 H 2.146028 1.081634 2.145999 3.402900 3.867497 42 H 3.908180 3.404864 2.147680 1.083161 2.162232 43 H 3.410120 3.868864 3.377281 2.162213 1.083387 44 H 2.752539 3.992743 4.928273 4.987514 4.058865 45 H 3.461351 4.469157 5.690067 6.121610 5.430927 46 H 3.332414 3.678463 4.770735 5.476189 5.248347 47 H 4.010207 4.743039 5.666791 5.990007 5.425569 48 H 2.668773 3.205902 3.956723 4.270991 3.875673 31 32 33 34 35 31 C 0.000000 32 H 6.400341 0.000000 33 H 2.983951 4.162695 0.000000 34 H 4.434797 5.024622 4.939220 0.000000 35 H 2.823837 7.125642 4.718216 3.491067 0.000000 36 H 7.845925 8.834903 8.538065 5.235769 5.212371 37 H 9.101464 8.414292 9.218579 5.622418 6.806263 38 H 10.990972 9.136568 10.836943 6.999294 8.928258 39 H 9.422639 7.413315 9.462655 4.996002 8.072203 40 H 7.124799 6.524289 7.562843 2.752475 5.623846 41 H 3.367017 5.155001 4.125678 3.169520 4.522627 42 H 3.386795 7.796862 4.661429 6.930392 6.063005 43 H 2.135597 7.884337 3.962026 6.556526 4.572177 44 H 2.821535 5.160979 2.696457 3.633619 2.562765 45 H 4.113801 4.605205 3.796815 2.539788 3.070242 46 H 4.258976 7.389622 6.179853 2.648066 3.061401 47 H 4.432716 8.586351 6.758224 3.889296 2.512521 48 H 3.076803 7.833430 5.640654 3.743048 2.474031 36 37 38 39 40 36 H 0.000000 37 H 2.336576 0.000000 38 H 4.726892 2.457407 0.000000 39 H 6.291846 4.957327 4.303443 0.000000 40 H 4.747469 4.298083 4.956551 2.472131 0.000000 41 H 8.219355 8.790210 10.065189 7.333004 5.455539 42 H 11.095135 12.212130 13.878837 11.571666 9.507887 43 H 9.719387 11.123986 13.085646 11.529286 9.238692 44 H 5.985910 7.000299 8.945486 8.242344 6.075907 45 H 4.836323 5.447356 7.241200 6.598894 4.561223 46 H 5.816704 6.899145 8.475764 6.380813 4.040720 47 H 5.393026 7.007418 8.908412 7.556041 5.157844 48 H 6.714297 8.125842 9.936799 8.085816 5.700250 41 42 43 44 45 41 H 0.000000 42 H 4.287884 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475552 5.984459 4.538668 0.000000 45 H 4.538524 7.176774 6.087462 1.771963 0.000000 46 H 3.518077 6.436072 6.082777 4.762086 4.411253 47 H 4.911915 6.909468 6.005995 4.906993 4.852969 48 H 3.563904 5.172231 4.573869 4.424157 4.756214 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774627 1.771167 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319171 0.0729737 0.0655464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4791212094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4366649537 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000008 -0.000004 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2954 903. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2803 2684. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000147 0.000001299 0.000000732 2 9 0.000000473 0.000001510 0.000001035 3 9 -0.000001606 -0.000000108 -0.000001069 4 8 -0.000000138 0.000000488 -0.000000460 5 7 -0.000000753 -0.000000985 0.000003479 6 7 0.000003827 -0.000002685 -0.000000289 7 7 0.000002918 -0.000001181 0.000000136 8 7 -0.000001887 0.000001822 -0.000000949 9 7 -0.000000291 -0.000003053 -0.000001468 10 6 0.000000285 -0.000000649 -0.000000666 11 6 0.000004017 0.000000246 -0.000000983 12 6 0.000001305 -0.000000526 -0.000000416 13 6 -0.000001479 0.000000447 -0.000000263 14 6 -0.000000101 0.000000879 0.000001494 15 6 -0.000001007 0.000001129 -0.000000117 16 6 0.000000384 0.000000768 0.000001085 17 6 0.000000071 0.000002490 0.000000662 18 6 0.000001475 -0.000000823 0.000001206 19 6 0.000001002 -0.000002764 -0.000001866 20 6 -0.000000054 0.000000416 -0.000000733 21 6 0.000000264 -0.000000807 -0.000000682 22 6 0.000000156 -0.000000705 -0.000000983 23 6 0.000000236 -0.000002002 -0.000000665 24 6 -0.000001924 -0.000001757 -0.000002011 25 6 -0.000000123 -0.000001088 0.000000154 26 6 -0.000001140 -0.000000265 -0.000001045 27 6 -0.000001977 0.000000388 0.000001219 28 6 -0.000000656 -0.000000678 -0.000000383 29 6 -0.000001410 0.000000458 -0.000000158 30 6 -0.000000028 0.000001540 0.000000931 31 6 0.000000419 0.000000999 0.000001805 32 1 0.000001639 -0.000002547 -0.000001460 33 1 0.000001004 0.000000806 -0.000000826 34 1 -0.000000690 -0.000000657 0.000000122 35 1 -0.000000368 0.000001945 0.000001018 36 1 -0.000000067 0.000001634 0.000000894 37 1 0.000001057 -0.000000010 0.000000598 38 1 0.000000925 -0.000001101 -0.000000434 39 1 -0.000000990 -0.000002242 -0.000001485 40 1 -0.000000892 -0.000001063 -0.000000733 41 1 -0.000000755 -0.000000762 -0.000000373 42 1 -0.000000837 0.000001061 0.000000278 43 1 -0.000000081 0.000001920 0.000001116 44 1 0.000002117 0.000001158 0.000000830 45 1 0.000001979 0.000000134 0.000000492 46 1 -0.000002565 0.000001446 -0.000000043 47 1 -0.000002092 0.000001886 0.000000914 48 1 -0.000001790 0.000001593 0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004017 RMS 0.000001308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003103 RMS 0.000000521 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 DE= -3.41D-11 DEPred=-4.01D-10 R= 8.51D-02 Trust test= 8.51D-02 RLast= 2.69D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00202 0.00325 0.00384 0.00413 Eigenvalues --- 0.00578 0.00736 0.00832 0.00956 0.01231 Eigenvalues --- 0.01406 0.01568 0.01678 0.01754 0.01822 Eigenvalues --- 0.01867 0.01896 0.01956 0.02008 0.02093 Eigenvalues --- 0.02154 0.02176 0.02195 0.02213 0.02263 Eigenvalues --- 0.02339 0.02475 0.02549 0.02701 0.02821 Eigenvalues --- 0.02969 0.03183 0.03582 0.03950 0.04288 Eigenvalues --- 0.04458 0.04796 0.04956 0.05165 0.05340 Eigenvalues --- 0.05507 0.05706 0.06039 0.06508 0.06709 Eigenvalues --- 0.07752 0.07914 0.08100 0.08568 0.10295 Eigenvalues --- 0.11037 0.11792 0.12650 0.13330 0.13756 Eigenvalues --- 0.14122 0.14266 0.14497 0.14824 0.14835 Eigenvalues --- 0.15322 0.15700 0.15832 0.15958 0.16135 Eigenvalues --- 0.16402 0.17223 0.17914 0.17981 0.18845 Eigenvalues --- 0.19586 0.19774 0.20909 0.21281 0.21428 Eigenvalues --- 0.21991 0.22311 0.22630 0.23000 0.23104 Eigenvalues --- 0.23684 0.24422 0.25468 0.25957 0.26611 Eigenvalues --- 0.26715 0.28181 0.28826 0.28980 0.30000 Eigenvalues --- 0.30423 0.31425 0.32455 0.33003 0.33724 Eigenvalues --- 0.34027 0.34295 0.34331 0.34550 0.34631 Eigenvalues --- 0.34866 0.35352 0.35400 0.35482 0.35546 Eigenvalues --- 0.35673 0.35801 0.35991 0.36140 0.36381 Eigenvalues --- 0.37103 0.37293 0.37713 0.38165 0.38533 Eigenvalues --- 0.40238 0.40448 0.41469 0.42555 0.43284 Eigenvalues --- 0.43495 0.44513 0.45269 0.45699 0.46252 Eigenvalues --- 0.47334 0.47965 0.48766 0.48978 0.50026 Eigenvalues --- 0.50402 0.50562 0.51990 0.52485 0.58004 Eigenvalues --- 0.59943 0.64997 1.25108 Eigenvalue 1 is 1.36D-09 Eigenvector: D67 D65 D63 D29 D31 1 -0.26200 -0.23667 -0.22383 -0.20940 0.20194 D70 D15 D32 D94 D16 1 0.19432 0.18759 0.16964 0.16482 0.16285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 233 232 231 230 229 RFO step: Lambda=-1.37235902D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.22470 0.10352 0.48285 0.19033 -0.00140 Iteration 1 RMS(Cart)= 0.00009732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 -0.00001 -0.00001 3.27541 R2 3.24659 0.00000 0.00000 -0.00001 -0.00001 3.24658 R3 2.55988 0.00000 0.00000 -0.00001 -0.00001 2.55987 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00001 0.00001 1.84109 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54014 0.00000 0.00001 0.00000 0.00001 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 -0.00001 -0.00001 2.49453 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56898 R12 2.49727 0.00000 0.00000 -0.00001 -0.00001 2.49726 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00001 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88414 0.00000 0.00000 0.00001 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 -0.00001 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00001 0.00001 2.71260 R33 2.64608 0.00000 0.00000 0.00001 0.00001 2.64609 R34 2.64535 0.00000 0.00000 0.00001 0.00001 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00001 0.00001 2.64400 R40 2.61939 0.00000 0.00000 0.00000 -0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 -0.00001 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00001 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00001 0.00001 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00001 0.00001 1.56332 A2 1.86068 0.00000 0.00000 -0.00003 -0.00003 1.86065 A3 1.91280 0.00000 0.00000 0.00000 -0.00001 1.91279 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78837 0.00000 0.00000 0.00001 0.00000 1.78837 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95767 0.00000 0.00000 -0.00001 -0.00001 1.95767 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12276 0.00000 0.00000 0.00001 0.00001 2.12277 A11 2.15145 0.00000 0.00000 0.00000 -0.00001 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00001 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95448 0.00000 0.00001 -0.00001 0.00000 1.95449 A16 1.90069 0.00000 0.00000 0.00001 0.00000 1.90069 A17 1.86025 0.00000 -0.00001 -0.00001 -0.00002 1.86023 A18 1.93132 0.00000 0.00001 0.00002 0.00002 1.93134 A19 1.91788 0.00000 0.00000 -0.00001 -0.00001 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 -0.00001 0.00000 -0.00001 1.91356 A22 1.92945 0.00000 0.00000 -0.00001 -0.00001 1.92944 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91502 0.00000 0.00000 -0.00001 -0.00001 1.91501 A25 1.90808 0.00000 0.00001 0.00001 0.00001 1.90809 A26 1.92754 0.00000 0.00000 0.00001 0.00000 1.92754 A27 1.94411 0.00000 0.00000 -0.00001 -0.00001 1.94410 A28 1.92663 0.00000 0.00000 0.00001 0.00000 1.92664 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91483 0.00000 0.00001 0.00001 0.00002 1.91485 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92284 0.00000 0.00000 -0.00001 -0.00001 1.92282 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89868 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00001 0.00001 2.14637 A41 2.15196 0.00000 0.00000 -0.00001 -0.00001 2.15195 A42 1.92595 0.00000 0.00000 -0.00001 0.00000 1.92595 A43 2.10975 0.00000 -0.00001 0.00000 -0.00001 2.10974 A44 2.24727 0.00000 0.00000 0.00001 0.00001 2.24728 A45 1.99295 0.00000 0.00000 0.00001 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 -0.00001 -0.00001 2.11336 A49 2.09043 0.00000 0.00000 0.00001 0.00001 2.09044 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07646 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09922 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 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0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 -0.00001 -0.00001 2.11828 A80 2.08327 0.00000 0.00000 0.00001 0.00001 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00001 0.00001 2.05169 A83 2.14768 0.00000 0.00000 -0.00001 -0.00001 2.14767 A84 3.14150 0.00000 -0.00001 -0.00002 -0.00003 3.14147 A85 3.14191 0.00000 0.00000 -0.00003 -0.00003 3.14188 D1 0.00024 0.00000 0.00001 0.00000 0.00001 0.00025 D2 3.12761 0.00000 0.00002 -0.00003 -0.00001 3.12760 D3 0.00808 0.00000 -0.00001 0.00001 0.00000 0.00809 D4 -3.11308 0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.26406 0.00000 0.00001 0.00000 0.00001 1.26406 D6 -0.84941 0.00000 0.00001 0.00002 0.00002 -0.84939 D7 -2.95043 0.00000 0.00001 0.00001 0.00002 -2.95041 D8 0.00508 0.00000 0.00001 -0.00001 0.00000 0.00508 D9 3.08663 0.00000 0.00001 0.00000 0.00001 3.08664 D10 -0.00609 0.00000 -0.00001 0.00000 -0.00001 -0.00610 D11 -3.14019 0.00000 0.00000 0.00002 0.00001 -3.14018 D12 -3.08128 0.00000 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-0.00002 -0.02886 D49 -3.13852 0.00000 0.00000 -0.00001 -0.00001 -3.13853 D50 2.04341 0.00000 -0.00001 -0.00001 -0.00001 2.04340 D51 -1.06627 0.00000 -0.00001 -0.00001 -0.00001 -1.06628 D52 -2.13107 0.00000 0.00000 -0.00001 -0.00001 -2.13109 D53 1.04243 0.00000 0.00000 -0.00001 -0.00001 1.04242 D54 1.00702 0.00000 -0.00002 0.00000 -0.00002 1.00700 D55 3.10350 0.00000 -0.00002 0.00000 -0.00002 3.10348 D56 -1.08916 0.00000 -0.00001 0.00000 -0.00001 -1.08917 D57 -1.13157 0.00000 -0.00002 -0.00001 -0.00003 -1.13159 D58 0.96491 0.00000 -0.00002 -0.00001 -0.00003 0.96488 D59 3.05544 0.00000 -0.00001 -0.00001 -0.00002 3.05542 D60 3.08499 0.00000 -0.00002 -0.00002 -0.00003 3.08495 D61 -1.10172 0.00000 -0.00002 -0.00002 -0.00004 -1.10176 D62 0.98881 0.00000 -0.00002 -0.00002 -0.00003 0.98878 D63 2.36967 0.00000 -0.00002 0.00006 0.00004 2.36971 D64 -0.78751 0.00000 0.00000 0.00003 0.00003 -0.78748 D65 -1.76459 0.00000 -0.00002 0.00006 0.00005 -1.76454 D66 1.36142 0.00000 0.00000 0.00003 0.00003 1.36144 D67 0.30964 0.00000 -0.00002 0.00007 0.00005 0.30970 D68 -2.84754 0.00000 0.00000 0.00004 0.00004 -2.84750 D69 -0.01467 0.00000 0.00001 -0.00003 -0.00002 -0.01469 D70 3.13763 0.00000 0.00001 -0.00004 -0.00003 3.13760 D71 3.10444 0.00000 0.00000 -0.00001 -0.00001 3.10442 D72 -0.02645 0.00000 0.00000 -0.00003 -0.00003 -0.02648 D73 2.83200 0.00000 0.00001 -0.00002 -0.00001 2.83199 D74 -0.30738 0.00000 0.00000 -0.00001 -0.00001 -0.30739 D75 -0.32079 0.00000 0.00000 0.00000 0.00000 -0.32079 D76 2.82302 0.00000 0.00000 0.00001 0.00001 2.82302 D77 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D78 -0.02757 0.00000 0.00000 0.00001 0.00000 -0.02756 D79 -0.01123 0.00000 0.00001 -0.00001 0.00000 -0.01123 D80 3.11182 0.00000 0.00001 0.00000 0.00000 3.11182 D81 -3.13622 0.00000 0.00001 -0.00001 -0.00001 -3.13623 D82 -0.00112 0.00000 0.00000 -0.00001 -0.00001 -0.00113 D83 0.00755 0.00000 0.00000 0.00000 -0.00001 0.00754 D84 -3.14054 0.00000 0.00000 0.00000 -0.00001 -3.14055 D85 0.00729 0.00000 -0.00001 0.00002 0.00001 0.00729 D86 3.13921 0.00000 -0.00001 0.00001 0.00000 3.13921 D87 -3.11601 0.00000 0.00000 0.00001 0.00001 -3.11600 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13800 0.00000 0.00000 0.00001 0.00001 3.13800 D90 0.00041 0.00000 0.00000 -0.00001 -0.00001 0.00040 D91 0.00605 0.00000 -0.00001 0.00002 0.00001 0.00607 D92 -3.13153 0.00000 0.00000 0.00000 -0.00001 -3.13154 D93 3.14157 0.00000 0.00001 -0.00002 -0.00001 3.14156 D94 0.00314 0.00000 0.00001 -0.00004 -0.00004 0.00311 D95 -0.00403 0.00000 0.00001 0.00000 0.00001 -0.00403 D96 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14071 D97 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 D98 -3.13508 0.00000 -0.00001 0.00001 0.00000 -3.13508 D99 3.13841 0.00000 0.00000 0.00003 0.00002 3.13844 D100 0.00334 0.00000 0.00000 0.00002 0.00002 0.00336 D101 -3.10963 0.00000 0.00000 -0.00002 -0.00002 -3.10965 D102 0.02719 0.00000 0.00000 0.00001 0.00001 0.02720 D103 0.00176 0.00000 -0.00001 -0.00001 -0.00002 0.00174 D104 3.13858 0.00000 -0.00001 0.00001 0.00001 3.13858 D105 -0.02217 0.00000 0.00000 -0.00002 -0.00002 -0.02218 D106 3.10869 0.00000 0.00000 0.00001 0.00001 3.10870 D107 -3.13280 0.00000 0.00000 -0.00002 -0.00002 -3.13281 D108 -0.00194 0.00000 0.00001 0.00001 0.00001 -0.00193 D109 3.13918 0.00000 0.00000 0.00001 0.00000 3.13919 D110 -0.00043 0.00000 0.00000 0.00001 0.00001 -0.00042 D111 0.00240 0.00000 0.00000 -0.00002 -0.00003 0.00237 D112 -3.13721 0.00000 0.00000 -0.00002 -0.00002 -3.13723 D113 -3.14044 0.00000 0.00001 0.00001 0.00001 -3.14042 D114 0.00061 0.00000 0.00000 0.00001 0.00001 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00001 -0.00083 D116 3.14022 0.00000 -0.00001 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 -0.00001 -0.00002 0.00068 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D119 -3.14036 0.00000 0.00000 -0.00001 -0.00001 -3.14036 D120 0.00012 0.00000 0.00001 0.00001 0.00002 0.00013 D121 3.13176 0.00000 0.00000 0.00003 0.00003 3.13179 D122 0.00072 0.00000 0.00000 0.00001 0.00001 0.00072 D123 -0.00874 0.00000 0.00000 0.00001 0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00002 -3.13979 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000449 0.000006 NO RMS Displacement 0.000097 0.000004 NO Predicted change in Energy=-1.694291D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992930 7.927576 6.677156 2 9 0 -2.007202 10.812282 2.835654 3 9 0 2.411841 9.469683 -0.000269 4 8 0 1.072940 8.393425 4.471008 5 7 0 1.117320 11.169486 5.084564 6 7 0 2.151575 10.906293 5.915172 7 7 0 2.700091 12.550315 4.462711 8 7 0 -0.511384 7.358181 6.486163 9 7 0 3.789854 4.282208 11.978705 10 6 0 3.071556 11.758860 5.503722 11 6 0 1.464525 12.144933 4.227360 12 6 0 -0.104912 10.396096 5.145253 13 6 0 -0.064537 9.169011 4.193330 14 6 0 -1.365231 8.319405 4.372091 15 6 0 -1.373771 7.104216 3.433449 16 6 0 -1.499389 7.859266 5.800287 17 6 0 -2.209279 7.235565 8.040456 18 6 0 -0.890945 7.007089 7.765265 19 6 0 2.997925 4.744506 11.268501 20 6 0 0.109715 6.429047 8.681354 21 6 0 -0.108397 6.398518 10.064174 22 6 0 0.832837 5.843742 10.916343 23 6 0 2.017582 5.316395 10.389651 24 6 0 2.251385 5.349174 9.010571 25 6 0 1.300689 5.902762 8.167336 26 6 0 0.062336 9.652427 2.751261 27 6 0 1.187860 9.325575 1.997015 28 6 0 1.313095 9.799841 0.701454 29 6 0 0.352722 10.600418 0.105752 30 6 0 -0.775810 10.932669 0.846847 31 6 0 -0.899433 10.457778 2.141260 32 1 0 4.042523 11.816105 5.975054 33 1 0 0.795319 12.524318 3.468636 34 1 0 0.904807 7.946686 5.320326 35 1 0 -2.219845 8.956988 4.135794 36 1 0 -2.757793 7.021902 8.945666 37 1 0 -1.011612 6.825590 10.485758 38 1 0 0.658229 5.825572 11.985894 39 1 0 3.170165 4.940778 8.605511 40 1 0 1.475544 5.924456 7.098188 41 1 0 1.961203 8.705582 2.430009 42 1 0 0.485200 10.953988 -0.909471 43 1 0 -1.559175 11.555921 0.432572 44 1 0 -0.946160 11.045213 4.900595 45 1 0 -0.210426 10.061358 6.177534 46 1 0 -0.494545 6.482367 3.614543 47 1 0 -2.270335 6.502794 3.599871 48 1 0 -1.365089 7.426646 2.389882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904113 0.000000 3 F 8.727981 5.419684 0.000000 4 O 4.649237 4.244116 4.789917 0.000000 5 N 5.471791 3.866242 5.515492 2.843402 0.000000 6 N 5.993271 5.175683 6.092950 3.092501 1.352354 7 N 7.660547 5.275100 5.430615 4.464014 2.190560 8 N 2.553186 5.243520 7.421421 2.764537 4.375295 9 N 9.348866 12.642907 13.126486 8.980492 10.104762 10 C 7.268678 5.814497 5.997456 4.048100 2.083768 11 C 6.607307 3.970603 5.091878 3.779750 1.344190 12 C 4.096458 3.020953 5.802472 2.419221 1.447642 13 C 4.035597 2.884020 4.879460 1.404454 2.488571 14 C 2.848905 2.997865 5.891260 2.441299 3.846250 15 C 3.717691 3.808982 5.631760 2.953809 5.045606 16 C 1.733271 4.215118 7.178971 2.944348 4.279835 17 C 1.718015 6.318520 9.539356 4.985435 5.939638 18 C 2.539610 6.326657 8.790694 4.078100 5.342737 19 C 8.191626 11.531786 12.233396 7.951483 9.113622 20 C 3.986077 7.606990 9.482397 4.744850 6.035225 21 C 4.704300 8.679762 10.820197 6.054644 7.004358 22 C 6.078615 9.902006 11.610905 6.935479 7.902792 23 C 6.760630 10.171849 11.196235 6.737270 7.950666 24 C 6.292521 9.279585 9.909571 5.591407 7.111657 25 C 4.975508 7.966954 8.981501 4.462971 6.105365 26 C 5.265208 2.373894 3.622774 2.358800 2.976367 27 C 6.429396 3.622435 2.346921 2.646271 3.596935 28 C 7.599753 4.074827 1.344866 4.030536 4.596293 29 C 7.843521 3.614761 2.351547 4.944187 5.069223 30 C 6.923779 2.342258 3.608193 4.795851 4.647394 31 C 5.599911 1.354624 4.065344 3.685042 3.638250 32 H 8.069151 6.889315 6.623391 4.774443 3.125363 33 H 6.765757 3.344526 4.896657 4.259824 2.133185 34 H 4.127191 4.781739 5.735801 0.974262 3.238393 35 H 2.848836 2.275455 6.230762 3.357440 4.114849 36 H 2.453910 7.229288 10.618216 6.047988 6.864916 37 H 4.432318 8.683835 11.343193 6.555965 7.250840 38 H 6.777321 10.756332 12.650013 7.952318 8.740511 39 H 7.115002 9.724759 9.754255 5.780419 7.443658 40 H 4.914979 7.361355 7.989580 3.627668 5.629684 41 H 6.571681 4.511205 2.587117 2.247695 3.718821 42 H 8.877695 4.500902 2.596489 5.987610 6.031126 43 H 7.363109 2.555099 4.506519 5.765273 5.380891 44 H 4.130992 2.333249 6.146295 3.360548 2.075389 45 H 3.541889 3.867874 6.737330 2.709475 2.045835 46 H 4.208343 4.652200 5.517065 2.615853 5.169929 47 H 3.467251 4.384627 6.609555 3.938382 5.954707 48 H 4.613189 3.474701 4.914471 3.348094 5.237606 6 7 8 9 10 6 N 0.000000 7 N 2.261266 0.000000 8 N 4.472860 6.431656 0.000000 9 N 9.128466 11.226725 7.624321 0.000000 10 C 1.320048 1.359446 5.759221 9.916737 0.000000 11 C 2.203402 1.321495 5.649726 11.283304 2.088230 12 C 2.438198 3.602023 3.345473 9.962174 3.474993 13 C 3.300611 4.375951 2.955650 9.967409 4.273116 14 C 4.630444 5.868190 2.474330 10.036655 5.726737 15 C 5.748287 6.878643 3.182338 10.375362 6.761115 16 C 4.756796 6.436667 1.302945 8.885059 6.015673 17 C 6.083430 8.071478 2.305148 7.760265 7.401516 18 C 5.280489 7.384427 1.379650 6.862064 6.587512 19 C 8.206220 10.360412 6.482075 1.159854 9.079606 20 C 5.645058 7.872543 2.463314 5.387472 6.875809 21 C 6.530063 8.781150 3.726327 4.831206 7.722894 22 C 7.237416 9.492846 4.871031 3.508697 8.324478 23 C 7.161415 9.376782 5.079545 2.595300 8.154049 24 C 6.361841 8.528822 4.247545 3.509290 7.352193 25 C 5.552618 7.737734 2.868483 4.832046 6.672682 26 C 3.993423 4.276045 4.420658 11.308376 4.590044 27 C 4.333517 4.331910 5.187536 11.482163 4.665424 28 C 5.395382 4.861679 6.538600 12.796680 5.476470 29 C 6.089236 5.319335 7.208913 13.881666 6.154033 30 C 5.853051 5.270023 6.681974 13.747443 6.096828 31 C 4.873626 4.767014 5.351287 12.526069 5.363555 32 H 2.099292 2.151365 6.393151 9.636767 1.080836 33 H 3.231560 2.148725 6.123881 12.219693 3.147818 34 H 3.266120 5.015172 1.926424 8.129324 4.388748 35 H 5.106396 6.101200 3.316513 10.930750 6.141712 36 H 6.955162 8.969322 3.347923 7.718609 8.262388 37 H 6.895516 9.100896 4.065789 5.634870 8.113574 38 H 8.055896 10.295128 5.827858 3.491289 9.112991 39 H 6.622901 8.676913 4.887666 3.492300 7.491132 40 H 5.164808 7.235141 2.525475 5.645569 6.255385 41 H 4.126225 4.411327 4.937770 10.681189 4.472483 42 H 7.025300 6.026138 8.283624 14.884168 6.961760 43 H 6.652111 5.947452 7.440756 14.657155 6.870329 44 H 3.262610 3.968907 4.036986 10.875095 4.124935 45 H 2.522260 4.196026 2.737334 9.113419 3.755921 46 H 5.644995 6.909782 3.002255 9.651734 6.642850 47 H 6.656178 7.875414 3.486585 10.576471 7.732184 48 H 6.074746 6.861071 4.184856 11.331657 6.938869 11 12 13 14 15 11 C 0.000000 12 C 2.522715 0.000000 13 C 3.345937 1.553552 0.000000 14 C 4.760580 2.549280 1.563839 0.000000 15 C 5.839096 3.921320 2.560253 1.535515 0.000000 16 C 5.442961 2.968020 2.521219 1.506476 2.487529 17 C 7.220695 4.774884 4.810251 3.917146 4.683998 18 C 6.668017 4.355190 4.256240 3.668890 4.359723 19 C 10.329342 8.891695 8.888923 8.909405 9.277283 20 C 7.371901 5.318605 5.261191 4.931397 5.495188 21 C 8.340490 6.338488 6.491869 6.137528 6.787171 22 C 9.211217 7.410046 7.553913 7.334006 7.902633 23 C 9.214588 7.603424 7.587639 7.528116 7.942690 24 C 8.347491 6.779694 6.569662 6.589210 6.879405 25 C 7.383424 5.594529 5.322119 5.229836 5.568295 26 C 3.218320 2.512411 1.526221 2.538107 3.003526 27 C 3.605518 3.567727 2.533142 3.629276 3.682355 28 C 4.237263 4.702511 3.806444 4.778985 4.685024 29 C 4.539744 5.064360 4.351014 5.133813 5.126186 30 C 4.232795 4.383413 3.849071 4.427631 4.658876 31 C 3.575836 3.107900 2.562999 3.125094 3.625070 32 H 3.131874 4.461638 5.200921 6.636279 7.615635 33 H 1.080478 2.854959 3.538731 4.813055 5.838125 34 H 4.374144 2.655145 1.924533 2.488201 3.076033 35 H 4.872982 2.750086 2.166476 1.092114 2.154506 36 H 8.144681 5.732897 5.869277 4.953820 5.683909 37 H 8.578707 6.487805 6.781093 6.303448 7.067096 38 H 10.038889 8.262351 8.510290 8.263389 8.883032 39 H 8.601004 7.242929 6.914376 7.064474 7.216512 40 H 6.850993 5.129070 4.619219 4.608404 4.789649 41 H 3.912326 3.807784 2.725379 3.871173 3.833187 42 H 5.363251 6.108941 5.433869 6.185469 6.094053 43 H 4.887751 5.066501 4.698360 5.102201 5.371901 44 H 2.733867 1.090370 2.190346 2.808018 4.226917 45 H 3.309067 1.090315 2.180512 2.761811 4.198579 46 H 6.023135 4.220446 2.781719 2.169489 1.092030 47 H 6.795340 4.715407 3.510905 2.171546 1.092351 48 H 5.800454 4.242375 2.824836 2.173975 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226555 1.365993 0.000000 19 C 7.734916 6.613669 5.702214 0.000000 20 C 3.596567 2.537510 1.474677 4.227619 0.000000 21 C 4.716924 3.034763 2.503542 3.719596 1.400248 22 C 5.972909 4.411617 3.775459 2.453557 2.420880 23 C 6.316450 5.202719 4.266776 1.435446 2.792173 24 C 5.538483 4.939344 3.764798 2.453811 2.421004 25 C 4.155871 3.756640 2.486857 3.720133 1.399860 26 C 3.866649 6.243160 5.748635 10.259081 6.749699 27 C 4.882239 7.240986 6.555114 10.498713 7.364283 28 C 6.137915 8.534846 7.909152 11.834591 8.745810 29 C 6.585739 8.991419 8.551425 12.880053 9.539410 30 C 5.874176 8.214100 7.955373 12.694302 9.079994 31 C 4.527769 6.848275 6.598240 11.451524 7.747380 32 H 6.811747 8.020739 7.118328 8.894901 7.198016 33 H 5.697806 7.609209 7.193353 11.234538 8.049523 34 H 2.453194 4.195513 3.175735 7.072191 3.772520 35 H 2.120044 4.267293 4.329104 9.790078 5.699075 36 H 3.489723 1.079780 2.208775 6.611383 2.940058 37 H 4.822867 2.753541 2.729210 4.584756 2.161133 38 H 6.859516 5.077122 4.648616 2.675357 3.403679 39 H 6.179935 5.875692 4.633386 2.675762 3.403975 40 H 3.778659 4.023033 2.686513 4.593629 2.150933 41 H 4.904154 7.143598 6.283677 9.740834 6.905791 42 H 7.650932 10.059229 9.629270 13.898721 10.611316 43 H 6.517760 8.773142 8.654871 13.586018 9.854565 44 H 3.356451 5.095842 4.951346 9.787999 6.059538 45 H 2.579331 3.930776 3.508926 8.029968 4.423268 46 H 2.771830 4.805864 4.202494 8.590726 5.102994 47 H 2.697444 4.501053 4.416733 9.468580 5.611733 48 H 3.440357 5.716481 5.412539 10.249860 6.538568 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399686 0.000000 24 C 2.789224 2.426694 1.399142 0.000000 25 C 2.414392 2.789159 2.407581 1.386120 0.000000 26 C 8.005983 9.042583 8.998287 7.904992 6.702789 27 C 8.679113 9.581420 9.338003 8.132209 7.057000 28 C 10.062314 10.964731 10.698540 9.472606 8.421804 29 C 10.818445 11.820548 11.681234 10.510770 9.378473 30 C 10.293837 11.396477 11.419750 10.343391 9.121479 31 C 8.937332 10.064401 10.147845 9.122113 7.867802 32 H 7.956210 8.389728 8.113894 7.365035 6.876872 33 H 9.046726 10.004991 10.067201 9.182368 8.134998 34 H 5.091905 5.978541 5.818484 4.709379 3.527012 35 H 6.793354 8.061452 8.385728 7.534698 6.162450 36 H 2.942612 4.261954 5.272386 5.281486 4.281302 37 H 1.084399 2.133406 3.385694 3.873387 3.401974 38 H 2.146856 1.083863 2.157567 3.408467 3.872996 39 H 3.873198 3.408576 2.157009 1.083982 2.147638 40 H 3.395684 3.872711 3.390763 2.142449 1.083569 41 H 8.239312 9.026694 8.651339 7.392800 6.419424 42 H 11.896451 12.887410 12.720095 11.529987 10.419613 43 H 11.021403 12.176213 12.282846 11.252828 9.998180 44 H 6.996868 8.149192 8.469524 7.717580 6.493437 45 H 5.341609 6.429074 6.724629 6.024226 4.851464 46 H 6.461724 7.448897 7.319314 6.159657 4.928157 47 H 6.817041 7.974633 8.117566 7.145101 5.828721 48 H 7.844174 8.946340 8.938228 7.824851 6.542749 26 27 28 29 30 26 C 0.000000 27 C 1.393745 0.000000 28 C 2.405792 1.385312 0.000000 29 C 2.825195 2.428900 1.384954 0.000000 30 C 2.443011 2.785972 2.380748 1.390395 0.000000 31 C 1.394881 2.378967 2.720515 2.394062 1.384308 32 H 5.560236 5.493326 6.271041 7.038553 7.091918 33 H 3.049532 3.542840 3.917673 3.899522 3.446095 34 H 3.196781 3.609135 4.993483 5.876978 5.634944 35 H 2.758427 4.040135 4.998676 5.055710 4.099479 36 H 7.296811 8.316180 9.605005 10.031209 9.209410 37 H 8.304626 9.118463 10.487280 11.129028 10.480091 38 H 10.013908 10.597558 11.981747 12.807430 12.337637 39 H 8.132065 8.174852 9.462206 10.593178 10.567420 40 H 5.898364 6.137780 7.480857 8.486431 8.320461 41 H 2.146023 1.081635 2.146008 3.402908 3.867501 42 H 3.908175 3.404867 2.147683 1.083162 2.162234 43 H 3.410118 3.868866 3.377284 2.162209 1.083387 44 H 2.752554 3.992740 4.928283 4.987530 4.058887 45 H 3.461353 4.469152 5.690075 6.121622 5.430936 46 H 3.332365 3.678413 4.770670 5.476114 5.248281 47 H 4.010198 4.743033 5.666773 5.989977 5.425546 48 H 2.668753 3.205905 3.956705 4.270943 3.875617 31 32 33 34 35 31 C 0.000000 32 H 6.400465 0.000000 33 H 2.984074 4.162695 0.000000 34 H 4.434787 5.024573 4.939176 0.000000 35 H 2.823832 7.125634 4.718279 3.491027 0.000000 36 H 7.845935 8.834773 8.538094 5.235738 5.212371 37 H 9.101430 8.414034 9.218487 5.622384 6.806227 38 H 10.990927 9.136199 10.836775 6.999266 8.928222 39 H 9.422604 7.412856 9.462424 4.995976 8.072206 40 H 7.124793 6.523982 7.562707 2.752444 5.623871 41 H 3.367018 5.155055 4.125625 3.169516 4.522618 42 H 3.386797 7.797081 4.661538 6.930390 6.063001 43 H 2.135601 7.884530 3.962211 6.556518 4.572176 44 H 2.821559 5.160977 2.696481 3.633609 2.562786 45 H 4.113804 4.605183 3.796817 2.539761 3.070195 46 H 4.258920 7.389571 6.179824 2.648040 3.061391 47 H 4.432699 8.586323 6.758270 3.889256 2.512535 48 H 3.076753 7.833458 5.640686 3.743043 2.474017 36 37 38 39 40 36 H 0.000000 37 H 2.336573 0.000000 38 H 4.726880 2.457399 0.000000 39 H 6.291857 4.957328 4.303449 0.000000 40 H 4.747494 4.298094 4.956556 2.472122 0.000000 41 H 8.219337 8.790171 10.065145 7.332951 5.455495 42 H 11.095136 12.212099 13.878798 11.571630 9.507870 43 H 9.719403 11.123956 13.085604 11.529255 9.238688 44 H 5.985954 7.000253 8.945399 8.242248 6.075871 45 H 4.836314 5.447283 7.241098 6.598774 4.561147 46 H 5.816722 6.899185 8.475835 6.380937 4.040829 47 H 5.393015 7.007426 8.908451 7.556147 5.157936 48 H 6.714294 8.125849 9.936835 8.085921 5.700344 41 42 43 44 45 41 H 0.000000 42 H 4.287895 0.000000 43 H 4.950480 2.518507 0.000000 44 H 4.475537 5.984479 4.538705 0.000000 45 H 4.538507 7.176791 6.087481 1.771961 0.000000 46 H 3.518026 6.435993 6.082708 4.762085 4.411216 47 H 4.911901 6.909434 6.005966 4.907025 4.852932 48 H 3.563918 5.172180 4.573800 4.424161 4.756181 46 47 48 46 H 0.000000 47 H 1.775968 0.000000 48 H 1.774628 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319153 0.0729751 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4824101485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4399539862 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000083 -0.000029 0.000031 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3646 3467. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2369 82. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003080 0.000002698 -0.000000922 2 9 -0.000002537 0.000004225 0.000003256 3 9 -0.000002287 -0.000001056 0.000000615 4 8 -0.000003544 -0.000000889 0.000004167 5 7 0.000003614 0.000003201 0.000000204 6 7 0.000000685 -0.000005411 0.000000279 7 7 0.000006524 -0.000003944 0.000001965 8 7 -0.000004218 0.000002442 0.000005113 9 7 0.000001578 -0.000005480 -0.000000850 10 6 0.000001485 0.000003734 -0.000003114 11 6 -0.000002171 0.000000197 -0.000000778 12 6 0.000004411 -0.000000356 0.000002465 13 6 -0.000000595 -0.000000331 -0.000001388 14 6 -0.000001965 0.000004129 -0.000002224 15 6 -0.000002619 0.000000416 0.000002164 16 6 0.000002770 -0.000002533 -0.000001836 17 6 0.000002026 0.000002226 0.000001215 18 6 0.000001780 -0.000001575 -0.000000650 19 6 -0.000003076 0.000002752 -0.000003334 20 6 0.000001049 -0.000001700 0.000001882 21 6 0.000001871 -0.000001260 -0.000003009 22 6 0.000001836 -0.000001036 -0.000000564 23 6 0.000000376 -0.000004886 -0.000003019 24 6 0.000000800 -0.000001437 0.000001766 25 6 -0.000004144 0.000000909 0.000000513 26 6 -0.000001617 0.000000481 0.000004150 27 6 0.000000608 -0.000001321 -0.000003822 28 6 -0.000003431 0.000002348 -0.000000158 29 6 0.000001972 -0.000000574 0.000001510 30 6 -0.000000692 0.000000523 -0.000000748 31 6 0.000003243 -0.000000847 -0.000001402 32 1 0.000000888 -0.000002873 -0.000001319 33 1 0.000002065 -0.000000376 0.000000106 34 1 0.000003187 0.000000644 -0.000003620 35 1 -0.000001631 0.000001816 0.000000897 36 1 0.000001684 0.000001952 0.000000201 37 1 0.000000882 0.000000176 0.000000146 38 1 0.000001301 -0.000001426 -0.000000552 39 1 -0.000001731 -0.000003202 -0.000001176 40 1 -0.000001375 -0.000000519 -0.000000559 41 1 -0.000000838 0.000000455 -0.000001188 42 1 -0.000001079 0.000000856 0.000001070 43 1 -0.000000339 0.000002280 0.000001688 44 1 0.000001073 0.000001125 -0.000000594 45 1 0.000000543 -0.000000012 0.000001160 46 1 -0.000001849 0.000000032 -0.000000588 47 1 -0.000001561 0.000002109 0.000000418 48 1 -0.000001869 0.000001316 0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006524 RMS 0.000002228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005484 RMS 0.000001123 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 DE= 5.57D-10 DEPred=-1.69D-10 R=-3.29D+00 Trust test=-3.29D+00 RLast= 2.54D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00212 0.00240 0.00381 0.00478 Eigenvalues --- 0.00577 0.00692 0.00826 0.01031 0.01364 Eigenvalues --- 0.01510 0.01553 0.01712 0.01771 0.01836 Eigenvalues --- 0.01913 0.01928 0.01994 0.02033 0.02103 Eigenvalues --- 0.02164 0.02180 0.02201 0.02231 0.02270 Eigenvalues --- 0.02322 0.02478 0.02621 0.02719 0.02915 Eigenvalues --- 0.03071 0.03440 0.03594 0.04021 0.04415 Eigenvalues --- 0.04608 0.04685 0.05015 0.05126 0.05294 Eigenvalues --- 0.05434 0.05541 0.05913 0.06544 0.07047 Eigenvalues --- 0.07544 0.07888 0.08109 0.08409 0.09606 Eigenvalues --- 0.11297 0.12544 0.12680 0.13539 0.14137 Eigenvalues --- 0.14220 0.14432 0.14525 0.14659 0.15158 Eigenvalues --- 0.15289 0.15740 0.15860 0.15920 0.16022 Eigenvalues --- 0.16447 0.17273 0.17977 0.18232 0.18741 Eigenvalues --- 0.19762 0.20037 0.20923 0.21359 0.21664 Eigenvalues --- 0.22248 0.22413 0.22687 0.23002 0.23242 Eigenvalues --- 0.23607 0.24352 0.25571 0.25821 0.26260 Eigenvalues --- 0.26592 0.27616 0.28241 0.29117 0.30070 Eigenvalues --- 0.30466 0.31698 0.32202 0.33319 0.33765 Eigenvalues --- 0.34140 0.34250 0.34465 0.34553 0.34646 Eigenvalues --- 0.35155 0.35437 0.35476 0.35523 0.35549 Eigenvalues --- 0.35760 0.35842 0.36054 0.36413 0.36712 Eigenvalues --- 0.36922 0.37177 0.37274 0.38012 0.39128 Eigenvalues --- 0.40274 0.40520 0.41526 0.42528 0.43295 Eigenvalues --- 0.43513 0.44647 0.45205 0.45958 0.46274 Eigenvalues --- 0.47148 0.47521 0.48648 0.49309 0.50018 Eigenvalues --- 0.50109 0.50799 0.51428 0.52407 0.58126 Eigenvalues --- 0.59787 0.64489 1.25420 Eigenvalue 1 is 1.32D-08 Eigenvector: D35 D38 D32 D34 D37 1 0.21257 0.21025 0.20679 0.18689 0.18458 D7 D31 D6 D33 D5 1 -0.18348 0.18111 -0.18053 0.17600 -0.17434 En-DIIS/RFO-DIIS IScMMF= 0 using points: 234 233 232 231 230 RFO step: Lambda=-6.38525066D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03093 0.14844 0.01038 0.64923 0.16102 Iteration 1 RMS(Cart)= 0.00008334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27541 0.00000 0.00001 0.00000 0.00001 3.27542 R2 3.24658 0.00000 0.00001 0.00000 0.00001 3.24659 R3 2.55987 0.00000 0.00001 0.00000 0.00001 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84109 0.00000 -0.00001 0.00000 -0.00001 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49453 0.00000 0.00001 0.00000 0.00001 2.49454 R11 2.56898 0.00000 -0.00001 0.00000 -0.00001 2.56897 R12 2.49726 0.00000 0.00001 0.00000 0.00001 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 -0.00001 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 -0.00001 0.00000 -0.00001 2.71259 R33 2.64609 0.00000 -0.00001 0.00000 -0.00001 2.64608 R34 2.64535 0.00000 -0.00001 0.00000 -0.00001 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 -0.00001 0.00000 -0.00001 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 -0.00001 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 -0.00001 0.00000 -0.00001 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 -0.00001 1.56332 A2 1.86065 0.00001 0.00003 0.00000 0.00003 1.86067 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78837 0.00000 -0.00001 0.00000 -0.00001 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95767 0.00000 0.00001 0.00000 0.00001 1.95768 A9 2.00894 0.00000 0.00000 0.00000 0.00001 2.00895 A10 2.12277 0.00000 -0.00001 0.00000 -0.00001 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 -0.00001 0.00000 -0.00001 1.92894 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00001 0.00000 0.00001 1.95449 A16 1.90069 0.00000 -0.00001 0.00000 -0.00001 1.90068 A17 1.86023 0.00000 0.00001 0.00000 0.00001 1.86024 A18 1.93134 0.00000 -0.00002 0.00000 -0.00002 1.93132 A19 1.91787 0.00000 0.00001 0.00000 0.00001 1.91788 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92944 0.00000 0.00001 0.00000 0.00001 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91501 0.00000 0.00001 0.00000 0.00001 1.91502 A25 1.90809 0.00000 -0.00001 0.00000 0.00000 1.90809 A26 1.92754 0.00000 -0.00001 0.00000 -0.00001 1.92753 A27 1.94410 0.00000 0.00001 0.00000 0.00001 1.94411 A28 1.92664 0.00000 0.00000 0.00000 -0.00001 1.92663 A29 1.88489 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91485 0.00000 -0.00001 0.00000 -0.00001 1.91484 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92282 0.00000 0.00001 0.00000 0.00001 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89868 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14637 0.00000 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0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10632 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 -0.00001 0.00000 -0.00001 2.08525 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00001 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 -0.00001 0.00000 -0.00001 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 -0.00001 0.00000 -0.00001 2.10131 A72 2.06893 0.00000 -0.00001 0.00000 -0.00001 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10252 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00001 0.00000 0.00001 2.11829 A80 2.08327 0.00000 -0.00001 0.00000 -0.00001 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08378 A82 2.05169 0.00000 -0.00001 0.00000 -0.00001 2.05169 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14147 0.00000 0.00001 0.00000 0.00001 3.14149 A85 3.14188 0.00000 0.00003 0.00000 0.00003 3.14191 D1 0.00025 0.00000 0.00000 0.00000 -0.00001 0.00025 D2 3.12760 0.00000 0.00003 0.00000 0.00002 3.12762 D3 0.00809 0.00000 -0.00001 0.00000 -0.00001 0.00807 D4 -3.11308 0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.26406 0.00000 0.00000 -0.00001 -0.00001 1.26405 D6 -0.84939 0.00000 -0.00001 -0.00001 -0.00003 -0.84941 D7 -2.95041 0.00000 -0.00001 -0.00001 -0.00002 -2.95043 D8 0.00508 0.00000 0.00001 0.00000 0.00001 0.00509 D9 3.08664 0.00000 0.00000 0.00000 0.00000 3.08664 D10 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D11 -3.14018 0.00000 -0.00002 0.00000 -0.00002 -3.14019 D12 -3.08130 0.00000 0.00001 0.00000 0.00001 -3.08129 D13 0.06782 0.00000 -0.00001 0.00001 -0.00001 0.06781 D14 -1.58287 0.00000 0.00001 0.00001 0.00002 -1.58285 D15 2.55866 0.00000 0.00003 0.00001 0.00004 2.55870 D16 0.51494 0.00000 0.00003 0.00001 0.00004 0.51498 D17 1.48569 0.00000 0.00000 0.00001 0.00001 1.48570 D18 -0.65597 0.00000 0.00003 0.00001 0.00003 -0.65594 D19 -2.69968 0.00000 0.00002 0.00001 0.00003 -2.69965 D20 -0.00260 0.00000 -0.00001 0.00000 -0.00002 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00088 0.00000 0.00002 0.00000 0.00002 -0.00086 D23 -3.13535 0.00000 0.00000 0.00000 0.00000 -3.13535 D24 0.00414 0.00000 -0.00001 0.00000 -0.00001 0.00414 D25 3.13787 0.00000 0.00001 0.00000 0.00001 3.13788 D26 -0.00854 0.00000 0.00002 0.00000 0.00002 -0.00852 D27 -3.13583 0.00000 -0.00001 0.00000 -0.00001 -3.13584 D28 0.01518 0.00000 -0.00003 0.00000 -0.00004 0.01515 D29 -3.13626 0.00000 -0.00005 0.00000 -0.00005 -3.13631 D30 0.95241 0.00000 0.00004 0.00000 0.00004 0.95245 D31 3.07456 0.00000 0.00005 0.00000 0.00005 3.07461 D32 -1.09232 0.00000 0.00004 0.00000 0.00004 -1.09227 D33 3.07657 0.00000 0.00002 0.00000 0.00002 3.07659 D34 -1.08447 0.00000 0.00003 0.00000 0.00003 -1.08444 D35 1.03184 0.00000 0.00002 0.00000 0.00002 1.03187 D36 -1.11145 0.00000 0.00001 0.00000 0.00002 -1.11144 D37 1.01069 0.00000 0.00003 0.00000 0.00003 1.01072 D38 3.12700 0.00000 0.00002 0.00000 0.00002 3.12702 D39 -1.04224 0.00000 0.00002 0.00001 0.00002 -1.04222 D40 1.08956 0.00000 0.00000 0.00001 0.00001 1.08957 D41 -3.13051 0.00000 0.00001 0.00000 0.00001 -3.13049 D42 3.12836 0.00000 0.00001 0.00001 0.00001 3.12837 D43 -1.02303 0.00000 0.00000 0.00001 0.00000 -1.02303 D44 1.04009 0.00000 0.00000 0.00000 0.00000 1.04009 D45 1.02379 0.00000 0.00002 0.00000 0.00002 1.02381 D46 -3.12760 0.00000 0.00000 0.00000 0.00001 -3.12759 D47 -1.06448 0.00000 0.00001 0.00000 0.00001 -1.06447 D48 -0.02886 0.00000 0.00001 0.00000 0.00002 -0.02884 D49 -3.13853 0.00000 0.00001 0.00001 0.00002 -3.13851 D50 2.04340 0.00000 0.00001 0.00000 0.00001 2.04341 D51 -1.06628 0.00000 0.00001 0.00001 0.00001 -1.06626 D52 -2.13109 0.00000 0.00001 0.00000 0.00001 -2.13107 D53 1.04242 0.00000 0.00001 0.00001 0.00002 1.04244 D54 1.00700 0.00000 0.00000 0.00000 0.00000 1.00700 D55 3.10348 0.00000 0.00001 0.00000 0.00000 3.10348 D56 -1.08917 0.00000 0.00000 0.00000 0.00000 -1.08917 D57 -1.13159 0.00000 0.00001 0.00000 0.00001 -1.13158 D58 0.96488 0.00000 0.00001 0.00000 0.00001 0.96490 D59 3.05542 0.00000 0.00001 0.00000 0.00001 3.05543 D60 3.08495 0.00000 0.00002 0.00000 0.00002 3.08497 D61 -1.10176 0.00000 0.00002 0.00000 0.00002 -1.10174 D62 0.98878 0.00000 0.00002 0.00000 0.00002 0.98879 D63 2.36971 0.00000 -0.00006 0.00001 -0.00005 2.36967 D64 -0.78748 0.00000 -0.00002 0.00001 -0.00002 -0.78750 D65 -1.76454 0.00000 -0.00006 0.00001 -0.00005 -1.76459 D66 1.36144 0.00000 -0.00002 0.00001 -0.00002 1.36143 D67 0.30970 0.00000 -0.00007 0.00001 -0.00006 0.30964 D68 -2.84750 0.00000 -0.00003 0.00001 -0.00002 -2.84753 D69 -0.01469 0.00000 0.00003 0.00000 0.00003 -0.01466 D70 3.13760 0.00000 0.00004 0.00000 0.00004 3.13764 D71 3.10442 0.00000 0.00001 0.00001 0.00002 3.10444 D72 -0.02648 0.00000 0.00003 0.00000 0.00003 -0.02645 D73 2.83199 0.00000 0.00001 0.00001 0.00002 2.83201 D74 -0.30739 0.00000 0.00000 0.00001 0.00001 -0.30738 D75 -0.32079 0.00000 -0.00001 0.00002 0.00001 -0.32078 D76 2.82302 0.00000 -0.00002 0.00001 0.00000 2.82302 D77 3.13257 0.00000 0.00000 0.00000 -0.00001 3.13257 D78 -0.02756 0.00000 -0.00001 0.00000 -0.00001 -0.02757 D79 -0.01123 0.00000 0.00001 0.00000 0.00000 -0.01122 D80 3.11182 0.00000 0.00000 0.00000 0.00000 3.11183 D81 -3.13623 0.00000 0.00001 0.00000 0.00002 -3.13621 D82 -0.00113 0.00000 0.00001 0.00000 0.00001 -0.00112 D83 0.00754 0.00000 0.00000 0.00000 0.00001 0.00755 D84 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14054 D85 0.00729 0.00000 -0.00002 0.00000 -0.00001 0.00728 D86 3.13921 0.00000 -0.00001 0.00000 -0.00001 3.13921 D87 -3.11600 0.00000 -0.00001 0.00000 -0.00001 -3.11602 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13800 0.00000 -0.00001 0.00000 -0.00001 3.13799 D90 0.00040 0.00000 0.00001 0.00000 0.00001 0.00041 D91 0.00607 0.00000 -0.00002 0.00000 -0.00002 0.00605 D92 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14156 0.00000 0.00002 -0.00001 0.00002 3.14158 D94 0.00311 0.00000 0.00004 -0.00001 0.00003 0.00314 D95 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D96 3.14071 0.00000 0.00002 0.00000 0.00002 3.14072 D97 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D98 -3.13508 0.00000 -0.00001 0.00000 0.00000 -3.13508 D99 3.13844 0.00000 -0.00002 0.00000 -0.00002 3.13841 D100 0.00336 0.00000 -0.00002 0.00000 -0.00002 0.00334 D101 -3.10965 0.00000 0.00001 0.00000 0.00001 -3.10964 D102 0.02720 0.00000 -0.00002 0.00000 -0.00001 0.02718 D103 0.00174 0.00000 0.00001 0.00000 0.00001 0.00175 D104 3.13858 0.00000 -0.00001 0.00000 -0.00002 3.13857 D105 -0.02218 0.00000 0.00002 0.00000 0.00002 -0.02217 D106 3.10870 0.00000 0.00000 0.00000 0.00000 3.10870 D107 -3.13281 0.00000 0.00002 0.00000 0.00002 -3.13280 D108 -0.00193 0.00000 -0.00001 0.00000 0.00000 -0.00193 D109 3.13919 0.00000 -0.00001 0.00000 -0.00001 3.13918 D110 -0.00042 0.00000 -0.00001 0.00000 -0.00001 -0.00043 D111 0.00237 0.00000 0.00002 0.00000 0.00002 0.00239 D112 -3.13723 0.00000 0.00002 0.00000 0.00002 -3.13721 D113 -3.14042 0.00000 -0.00001 0.00000 -0.00001 -3.14043 D114 0.00062 0.00000 -0.00001 0.00000 -0.00001 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14036 0.00000 0.00001 0.00000 0.00001 -3.14035 D120 0.00013 0.00000 -0.00001 0.00000 -0.00001 0.00013 D121 3.13179 0.00000 -0.00003 0.00000 -0.00003 3.13177 D122 0.00072 0.00000 -0.00001 0.00000 -0.00001 0.00072 D123 -0.00873 0.00000 -0.00001 0.00000 -0.00001 -0.00873 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000408 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-9.424361D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992899 7.927641 6.677170 2 9 0 -2.007181 10.812292 2.835665 3 9 0 2.411855 9.469674 -0.000257 4 8 0 1.072978 8.393454 4.471024 5 7 0 1.117293 11.169562 5.084513 6 7 0 2.151590 10.906408 5.915080 7 7 0 2.699983 12.550453 4.462595 8 7 0 -0.511362 7.358193 6.486200 9 7 0 3.789777 4.281992 11.978682 10 6 0 3.071514 11.759024 5.503596 11 6 0 1.464420 12.145021 4.227292 12 6 0 -0.104903 10.396116 5.145248 13 6 0 -0.064511 9.169016 4.193341 14 6 0 -1.365195 8.319391 4.372098 15 6 0 -1.373707 7.104177 3.433486 16 6 0 -1.499355 7.859270 5.800302 17 6 0 -2.209254 7.235657 8.040493 18 6 0 -0.890929 7.007127 7.765304 19 6 0 2.997864 4.744352 11.268499 20 6 0 0.109710 6.429043 8.681393 21 6 0 -0.108393 6.398504 10.064210 22 6 0 0.832824 5.843680 10.916367 23 6 0 2.017538 5.316280 10.389660 24 6 0 2.251333 5.349066 9.010583 25 6 0 1.300656 5.902714 8.167363 26 6 0 0.062355 9.652419 2.751271 27 6 0 1.187875 9.325566 1.997017 28 6 0 1.313106 9.799834 0.701459 29 6 0 0.352735 10.600404 0.105755 30 6 0 -0.775801 10.932648 0.846847 31 6 0 -0.899417 10.457764 2.141264 32 1 0 4.042494 11.816308 5.974893 33 1 0 0.795174 12.524369 3.468585 34 1 0 0.904885 7.946723 5.320348 35 1 0 -2.219823 8.956950 4.135784 36 1 0 -2.757763 7.022034 8.945712 37 1 0 -1.011588 6.825608 10.485805 38 1 0 0.658227 5.825506 11.985919 39 1 0 3.170082 4.940615 8.605511 40 1 0 1.475501 5.924420 7.098215 41 1 0 1.961232 8.705590 2.430008 42 1 0 0.485214 10.953978 -0.909466 43 1 0 -1.559168 11.555904 0.432581 44 1 0 -0.946180 11.045193 4.900584 45 1 0 -0.210390 10.061397 6.177539 46 1 0 -0.494479 6.482337 3.614601 47 1 0 -2.270267 6.502752 3.599908 48 1 0 -1.365015 7.426582 2.389911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904082 0.000000 3 F 8.727960 5.419683 0.000000 4 O 4.649239 4.244120 4.789906 0.000000 5 N 5.471773 3.866174 5.515469 2.843433 0.000000 6 N 5.993296 5.175618 6.092877 3.092513 1.352354 7 N 7.660525 5.274988 5.430586 4.464063 2.190559 8 N 2.553187 5.243536 7.421433 2.764567 4.375360 9 N 9.348876 12.642954 13.126526 8.980536 10.104967 10 C 7.268692 5.814405 5.997389 4.048137 2.083765 11 C 6.607261 3.970492 5.091884 3.779800 1.344190 12 C 4.096423 3.020933 5.802464 2.419222 1.447643 13 C 4.035577 2.884026 4.879452 1.404452 2.488581 14 C 2.848903 2.997887 5.891244 2.441303 3.846265 15 C 3.717709 3.809041 5.631754 2.953809 5.045624 16 C 1.733277 4.215127 7.178959 2.944355 4.279864 17 C 1.718019 6.318495 9.539347 4.985443 5.939641 18 C 2.539618 6.326661 8.790703 4.078126 5.342795 19 C 8.191634 11.531828 12.233435 7.951527 9.113811 20 C 3.986087 7.607012 9.482423 4.744892 6.035337 21 C 4.704325 8.679791 10.820223 6.054683 7.004476 22 C 6.078638 9.902044 11.610936 6.935521 7.902940 23 C 6.760641 10.171890 11.196274 6.737317 7.950845 24 C 6.292522 9.279622 9.909612 5.591458 7.111838 25 C 4.975502 7.966978 8.981536 4.463019 6.105512 26 C 5.265180 2.373901 3.622769 2.358793 2.976346 27 C 6.429379 3.622440 2.346912 2.646271 3.596934 28 C 7.599731 4.074827 1.344865 4.030532 4.596266 29 C 7.843496 3.614763 2.351546 4.944184 5.069174 30 C 6.923746 2.342260 3.608190 4.795847 4.647338 31 C 5.599878 1.354631 4.065336 3.685037 3.638199 32 H 8.069181 6.889221 6.623299 4.774471 3.125357 33 H 6.765680 3.344396 4.896702 4.259873 2.133187 34 H 4.127233 4.781764 5.735781 0.974256 3.238430 35 H 2.848819 2.275482 6.230744 3.357448 4.114861 36 H 2.453914 7.229254 10.618205 6.047992 6.864905 37 H 4.432355 8.683864 11.343216 6.556001 7.250933 38 H 6.777353 10.756374 12.650043 7.952360 8.740657 39 H 7.114996 9.724801 9.754308 5.780477 7.443866 40 H 4.914954 7.361365 7.989611 3.627710 5.629815 41 H 6.571683 4.511214 2.587098 2.247704 3.718842 42 H 8.877671 4.500901 2.596491 5.987606 6.031068 43 H 7.363068 2.555091 4.506521 5.765267 5.380815 44 H 4.130915 2.333207 6.146292 3.360542 2.075384 45 H 3.541879 3.867870 6.737319 2.709476 2.045844 46 H 4.208365 4.652259 5.517079 2.615864 5.169964 47 H 3.467282 4.384680 6.609545 3.938386 5.954724 48 H 4.613205 3.474781 4.914456 3.348087 5.237617 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472954 6.431739 0.000000 9 N 9.128736 11.227050 7.624315 0.000000 10 C 1.320051 1.359440 5.759325 9.917089 0.000000 11 C 2.203405 1.321498 5.649788 11.283553 2.088229 12 C 2.438195 3.602023 3.345494 9.962272 3.474990 13 C 3.300608 4.375962 2.955665 9.967450 4.273121 14 C 4.630466 5.868198 2.474340 10.036655 5.726757 15 C 5.748302 6.878658 3.182330 10.375291 6.761135 16 C 4.756849 6.436699 1.302944 8.885055 6.015726 17 C 6.083481 8.071493 2.305141 7.760273 7.401567 18 C 5.280590 7.384510 1.379647 6.862064 6.587624 19 C 8.206473 10.360708 6.482069 1.159855 9.079931 20 C 5.645224 7.872701 2.463316 5.387470 6.876000 21 C 6.530237 8.781318 3.726331 4.831207 7.723094 22 C 7.237625 9.493063 4.871033 3.508697 8.324729 23 C 7.161659 9.377051 5.079543 2.595298 8.154351 24 C 6.362085 8.529094 4.247539 3.509283 7.352497 25 C 5.552820 7.737949 2.868473 4.832041 6.672927 26 C 3.993379 4.276016 4.420669 11.308416 4.590002 27 C 4.333477 4.331910 5.187555 11.482211 4.665395 28 C 5.395313 4.861633 6.538618 12.796727 5.476398 29 C 6.089152 5.319240 7.208930 13.881714 6.153929 30 C 5.852973 5.269915 6.681987 13.747490 6.096724 31 C 4.873562 4.766928 5.351298 12.526112 5.363473 32 H 2.099289 2.151360 6.393264 9.637182 1.080834 33 H 3.231563 2.148729 6.123921 12.219909 3.147817 34 H 3.266146 5.015222 1.926482 8.129346 4.388793 35 H 5.106420 6.101193 3.316522 10.930763 6.141724 36 H 6.955202 8.969323 3.347913 7.718615 8.262428 37 H 6.895661 9.101026 4.065799 5.634871 8.113737 38 H 8.056102 10.295343 5.827863 3.491288 9.113238 39 H 6.623173 8.677233 4.887658 3.492290 7.491481 40 H 5.164988 7.235341 2.525450 5.645565 6.255611 41 H 4.126204 4.411364 4.937803 10.681244 4.472485 42 H 7.025204 6.026025 8.283640 14.884216 6.961638 43 H 6.652019 5.947311 7.440764 14.657198 6.870201 44 H 3.262612 3.968897 4.036980 10.875185 4.124929 45 H 2.522276 4.196034 2.737364 9.113513 3.755933 46 H 5.645022 6.909827 3.002247 9.651643 6.642893 47 H 6.656202 7.875424 3.486575 10.576377 7.732209 48 H 6.074743 6.861070 4.184851 11.331586 6.938867 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345951 1.553555 0.000000 14 C 4.760581 2.549290 1.563840 0.000000 15 C 5.839109 3.921333 2.560260 1.535516 0.000000 16 C 5.442976 2.968026 2.521217 1.506478 2.487523 17 C 7.220681 4.774854 4.810236 3.917146 4.684008 18 C 6.668069 4.355200 4.256248 3.668898 4.359718 19 C 10.329567 8.891782 8.888962 8.909407 9.277221 20 C 7.372019 5.318651 5.261218 4.931408 5.495167 21 C 8.340612 6.338541 6.491900 6.137548 6.787156 22 C 9.211381 7.410115 7.553949 7.334022 7.902603 23 C 9.214794 7.603509 7.587679 7.528122 7.942637 24 C 8.347701 6.779776 6.569700 6.589207 6.879341 25 C 7.383588 5.594589 5.322148 5.229830 5.568242 26 C 3.218305 2.512406 1.526217 2.538098 3.003536 27 C 3.605541 3.567732 2.533144 3.629266 3.682352 28 C 4.237250 4.702506 3.806442 4.778975 4.685030 29 C 4.539686 5.064351 4.351014 5.133809 5.126207 30 C 4.232711 4.383403 3.849072 4.427628 4.658903 31 C 3.575762 3.107889 2.562998 3.125093 3.625097 32 H 3.131873 4.461631 5.200920 6.636300 7.615652 33 H 1.080478 2.854961 3.538746 4.813041 5.838129 34 H 4.374192 2.655156 1.924545 2.488237 3.076055 35 H 4.872968 2.750109 2.166485 1.092115 2.154508 36 H 8.144650 5.732855 5.869257 4.953819 5.683924 37 H 8.578797 6.487847 6.781122 6.303478 7.067102 38 H 10.039050 8.262423 8.510328 8.263412 8.883010 39 H 8.601253 7.243026 6.914420 7.064464 7.216430 40 H 6.851146 5.129115 4.619235 4.608379 4.789577 41 H 3.912382 3.807797 2.725388 3.871174 3.833186 42 H 5.363180 6.108928 5.433868 6.185465 6.094078 43 H 4.887634 5.066480 4.698356 5.102199 5.371936 44 H 2.733850 1.090371 2.190336 2.808000 4.226909 45 H 3.309070 1.090316 2.180519 2.761842 4.198604 46 H 6.023177 4.220463 2.781736 2.169497 1.092031 47 H 6.795344 4.715417 3.510910 2.171546 1.092350 48 H 5.800460 4.242392 2.824844 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734912 6.613675 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716940 3.034777 2.503548 3.719592 1.400245 22 C 5.972920 4.411631 3.775464 2.453552 2.420878 23 C 6.316450 5.202727 4.266778 1.435443 2.792172 24 C 5.538473 4.939345 3.764797 2.453808 2.421005 25 C 4.155857 3.756634 2.486850 3.720129 1.399857 26 C 3.866641 6.243141 5.748638 10.259118 6.749722 27 C 4.882234 7.240981 6.555129 10.498760 7.364317 28 C 6.137909 8.534837 7.909165 11.834637 8.745841 29 C 6.585736 8.991405 8.551434 12.880097 9.539438 30 C 5.874172 8.214077 7.955376 12.694344 9.080016 31 C 4.527765 6.848251 6.598241 11.451562 7.747400 32 H 6.811807 8.020811 7.118458 8.895284 7.198233 33 H 5.697799 7.609165 7.193378 11.234730 8.049610 34 H 2.453237 4.195552 3.175782 7.072216 3.772569 35 H 2.120047 4.267284 4.329109 9.790090 5.699088 36 H 3.489722 1.079778 2.208769 6.611385 2.940052 37 H 4.822895 2.753561 2.729219 4.584751 2.161129 38 H 6.859535 5.077141 4.648624 2.675348 3.403678 39 H 6.179918 5.875689 4.633382 2.675758 3.403976 40 H 3.778623 4.023015 2.686495 4.593628 2.150926 41 H 4.904162 7.143612 6.283708 9.740889 6.905839 42 H 7.650929 10.059216 9.629280 13.898765 10.611343 43 H 6.517754 8.773110 8.654868 13.586055 9.854580 44 H 3.356427 5.095777 4.951328 9.788075 6.059560 45 H 2.579360 3.930758 3.508944 8.030051 4.423318 46 H 2.771824 4.805878 4.202488 8.590646 5.102966 47 H 2.697440 4.501074 4.416728 9.468498 5.611703 48 H 3.440354 5.716491 5.412536 10.249799 6.538550 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407578 1.386121 0.000000 26 C 8.006010 9.042616 8.998324 7.905027 6.702815 27 C 8.679148 9.581461 9.338050 8.132257 7.057040 28 C 10.062346 10.964769 10.698585 9.472652 8.421842 29 C 10.818476 11.820585 11.681278 10.510813 9.378506 30 C 10.293866 11.396512 11.419791 10.343428 9.121505 31 C 8.937359 10.064435 10.147883 9.122146 7.867825 32 H 7.956443 8.390019 8.114245 7.365385 6.877150 33 H 9.046819 10.005122 10.067373 9.182544 8.135130 34 H 5.091948 5.978579 5.818518 4.709413 3.527053 35 H 6.793380 8.061477 8.385743 7.534701 6.162447 36 H 2.942616 4.261961 5.272389 5.281484 4.281293 37 H 1.084400 2.133407 3.385694 3.873385 3.401967 38 H 2.146858 1.083862 2.157563 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395674 3.872704 3.390760 2.142451 1.083569 41 H 8.239359 9.026744 8.651396 7.392860 6.419480 42 H 11.896482 12.887447 12.720138 11.530029 10.419647 43 H 11.021424 12.176243 12.282881 11.252860 9.998200 44 H 6.996902 8.149247 8.469594 7.717645 6.493474 45 H 5.341666 6.429146 6.724713 6.024307 4.851525 46 H 6.461698 7.448852 7.319245 6.159578 4.928094 47 H 6.817020 7.974592 8.117495 7.145016 5.828652 48 H 7.844164 8.946313 8.938178 7.824790 6.542700 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390394 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384309 32 H 5.560185 5.493281 6.270951 7.038432 7.091803 33 H 3.049534 3.542890 3.917694 3.899489 3.446019 34 H 3.196782 3.609131 4.993476 5.876979 5.634950 35 H 2.758422 4.040126 4.998663 5.055703 4.099474 36 H 7.296787 8.316171 9.604992 10.031191 9.209381 37 H 8.304651 9.118496 10.487309 11.129057 10.480119 38 H 10.013943 10.597600 11.981786 12.807470 12.337677 39 H 8.132109 8.174909 9.462262 10.593229 10.567465 40 H 5.898380 6.137813 7.480888 8.486456 8.320475 41 H 2.146027 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147681 1.083161 2.162232 43 H 3.410119 3.868864 3.377282 2.162213 1.083387 44 H 2.752545 3.992744 4.928279 4.987524 4.058876 45 H 3.461353 4.469156 5.690071 6.121617 5.430934 46 H 3.332390 3.678430 4.770697 5.476153 5.248321 47 H 4.010201 4.743026 5.666774 5.989992 5.425565 48 H 2.668767 3.205894 3.956707 4.270970 3.875657 31 32 33 34 35 31 C 0.000000 32 H 6.400377 0.000000 33 H 2.984003 4.162694 0.000000 34 H 4.434795 5.024610 4.939221 0.000000 35 H 2.823832 7.125648 4.718245 3.491068 0.000000 36 H 7.845904 8.834836 8.538032 5.235772 5.212359 37 H 9.101456 8.414224 9.218549 5.622430 6.806263 38 H 10.990965 9.136488 10.836905 6.999303 8.928255 39 H 9.422645 7.413259 9.462638 4.996008 8.072205 40 H 7.124802 6.524235 7.562829 2.752476 5.623847 41 H 3.367016 5.155039 4.125701 3.169514 4.522619 42 H 3.386795 7.796938 4.661494 6.930389 6.062994 43 H 2.135598 7.884392 3.962091 6.556524 4.572170 44 H 2.821543 5.160971 2.696459 3.633615 2.562780 45 H 4.113803 4.605192 3.796817 2.539775 3.070242 46 H 4.258957 7.389610 6.179860 2.648059 3.061398 47 H 4.432719 8.586349 6.758258 3.889287 2.512528 48 H 3.076795 7.833450 5.640690 3.743054 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336578 0.000000 38 H 4.726894 2.457403 0.000000 39 H 6.291852 4.957325 4.303441 0.000000 40 H 4.747477 4.298084 4.956549 2.472128 0.000000 41 H 8.219348 8.790214 10.065195 7.333020 5.455547 42 H 11.095117 12.212127 13.878837 11.571682 9.507895 43 H 9.719363 11.123977 13.085638 11.529294 9.238696 44 H 5.985876 7.000277 8.945459 8.242328 6.075890 45 H 4.836282 5.447330 7.241171 6.598867 4.561189 46 H 5.816741 6.899180 8.475796 6.380838 4.040749 47 H 5.393044 7.007431 8.908419 7.556039 5.157848 48 H 6.714308 8.125859 9.936817 8.085841 5.700276 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475548 5.984470 4.538681 0.000000 45 H 4.538518 7.176782 6.087470 1.771964 0.000000 46 H 3.518044 6.436035 6.082754 4.762083 4.411238 47 H 4.911899 6.909453 6.005995 4.907009 4.852961 48 H 3.563901 5.172210 4.573853 4.424166 4.756210 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319170 0.0729737 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4787255402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4362693767 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000081 0.000026 -0.000028 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3656 3517. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2369 82. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000182 0.000001789 0.000001198 2 9 0.000000527 0.000001750 0.000001302 3 9 -0.000001494 -0.000000597 -0.000000696 4 8 -0.000000446 -0.000000528 0.000000310 5 7 0.000001247 -0.000000501 -0.000000236 6 7 0.000001657 -0.000001160 -0.000000284 7 7 0.000002117 -0.000001659 0.000000048 8 7 -0.000000324 0.000000286 -0.000000119 9 7 -0.000000123 -0.000003049 -0.000002007 10 6 0.000002683 -0.000001303 -0.000000853 11 6 0.000001542 -0.000000516 0.000000042 12 6 0.000001248 0.000000319 0.000000522 13 6 -0.000000504 0.000000450 0.000000243 14 6 -0.000000314 0.000001418 0.000000770 15 6 -0.000001731 0.000001428 0.000000468 16 6 -0.000000458 0.000001202 0.000000599 17 6 0.000000470 0.000001203 0.000000702 18 6 -0.000000085 0.000000538 0.000000791 19 6 -0.000000018 -0.000002411 -0.000001485 20 6 0.000000030 -0.000000192 -0.000000479 21 6 0.000000476 -0.000000568 -0.000000002 22 6 0.000000268 -0.000000919 -0.000000637 23 6 0.000000116 -0.000001983 -0.000001439 24 6 -0.000000606 -0.000001722 -0.000001056 25 6 -0.000000662 -0.000000907 -0.000000679 26 6 -0.000000476 0.000000707 0.000000368 27 6 -0.000000698 -0.000000154 -0.000000165 28 6 -0.000001321 0.000000214 -0.000000598 29 6 -0.000000648 0.000000702 0.000000367 30 6 -0.000000430 0.000001274 0.000001266 31 6 -0.000000261 0.000001175 0.000000289 32 1 0.000002279 -0.000002459 -0.000000995 33 1 0.000001802 -0.000000032 0.000000384 34 1 -0.000000455 -0.000000153 -0.000000557 35 1 -0.000000300 0.000001920 0.000000942 36 1 0.000000299 0.000001440 0.000000870 37 1 0.000000984 0.000000113 0.000000370 38 1 0.000000850 -0.000001129 -0.000000387 39 1 -0.000001034 -0.000002296 -0.000001664 40 1 -0.000000970 -0.000001051 -0.000000775 41 1 -0.000001069 -0.000000539 -0.000000685 42 1 -0.000000966 0.000000825 0.000000292 43 1 -0.000000005 0.000001902 0.000001220 44 1 0.000001308 0.000000961 0.000000751 45 1 0.000001147 0.000000038 0.000000453 46 1 -0.000001976 0.000000718 0.000000018 47 1 -0.000001979 0.000001966 0.000000763 48 1 -0.000001880 0.000001491 0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003049 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000616 RMS 0.000000125 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 DE= -9.04D-10 DEPred=-9.42D-10 R= 9.59D-01 Trust test= 9.59D-01 RLast= 2.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00073 0.00230 0.00311 0.00399 Eigenvalues --- 0.00448 0.00697 0.00836 0.00874 0.01388 Eigenvalues --- 0.01433 0.01631 0.01676 0.01757 0.01824 Eigenvalues --- 0.01890 0.01940 0.01987 0.02028 0.02087 Eigenvalues --- 0.02104 0.02177 0.02191 0.02238 0.02276 Eigenvalues --- 0.02350 0.02443 0.02597 0.02853 0.02973 Eigenvalues --- 0.03212 0.03487 0.03862 0.03923 0.04103 Eigenvalues --- 0.04459 0.04499 0.04942 0.05282 0.05354 Eigenvalues --- 0.05364 0.05590 0.06114 0.06431 0.06849 Eigenvalues --- 0.07077 0.07705 0.08441 0.08810 0.10926 Eigenvalues --- 0.11202 0.12212 0.12610 0.13217 0.13456 Eigenvalues --- 0.13929 0.14156 0.14413 0.14698 0.15017 Eigenvalues --- 0.15279 0.15492 0.15800 0.15876 0.15987 Eigenvalues --- 0.16416 0.17111 0.17501 0.17900 0.18850 Eigenvalues --- 0.19188 0.19815 0.20485 0.21059 0.21597 Eigenvalues --- 0.22269 0.22433 0.22642 0.22870 0.23477 Eigenvalues --- 0.23982 0.24565 0.25017 0.25996 0.26477 Eigenvalues --- 0.27016 0.27285 0.28545 0.28979 0.30025 Eigenvalues --- 0.30916 0.31708 0.31843 0.32697 0.33091 Eigenvalues --- 0.33867 0.34068 0.34286 0.34448 0.34662 Eigenvalues --- 0.34984 0.35054 0.35381 0.35486 0.35571 Eigenvalues --- 0.35596 0.35626 0.35957 0.36193 0.36451 Eigenvalues --- 0.36825 0.36895 0.37464 0.37960 0.39099 Eigenvalues --- 0.40897 0.40950 0.41183 0.42227 0.42874 Eigenvalues --- 0.43545 0.44867 0.45527 0.46144 0.46378 Eigenvalues --- 0.47275 0.47942 0.48697 0.49079 0.49539 Eigenvalues --- 0.50539 0.50804 0.51744 0.53206 0.58539 Eigenvalues --- 0.58970 0.66463 1.25011 Eigenvalue 1 is 1.56D-08 Eigenvector: D73 D63 D74 D75 D67 1 0.27039 0.24608 0.24537 0.22966 0.21613 D65 D76 D57 D59 D60 1 0.20932 0.20465 0.18909 0.18603 0.18582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 235 234 233 232 231 RFO step: Lambda=-8.07115890D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.30164 0.02021 -0.08257 -0.00946 -0.22983 Iteration 1 RMS(Cart)= 0.00036667 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 -0.00005 -0.00005 3.27537 R2 3.24659 0.00000 0.00000 -0.00001 -0.00001 3.24658 R3 2.55988 0.00000 0.00000 0.00001 0.00001 2.55989 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 -0.00001 -0.00001 2.65402 R6 1.84108 0.00000 0.00000 -0.00002 -0.00002 1.84106 R7 2.55558 0.00000 0.00000 0.00002 0.00002 2.55560 R8 2.54015 0.00000 0.00000 0.00003 0.00003 2.54018 R9 2.73565 0.00000 0.00000 0.00005 0.00005 2.73570 R10 2.49454 0.00000 0.00000 0.00001 0.00001 2.49454 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49727 0.00000 0.00000 -0.00002 -0.00002 2.49725 R13 2.46221 0.00000 0.00000 0.00003 0.00003 2.46224 R14 2.60715 0.00000 0.00000 -0.00001 -0.00001 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04247 R17 2.04181 0.00000 0.00000 -0.00001 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00005 0.00005 2.93584 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00001 0.00001 2.06041 R21 2.95523 0.00000 0.00000 -0.00002 -0.00002 2.95521 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90170 0.00000 0.00000 -0.00002 -0.00002 2.90169 R24 2.84683 0.00000 0.00000 -0.00001 -0.00001 2.84682 R25 2.06380 0.00000 0.00000 0.00001 0.00001 2.06381 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00001 0.00001 2.06425 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00001 0.00001 2.58136 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00001 0.00001 2.78675 R32 2.71259 0.00000 0.00000 -0.00001 -0.00001 2.71258 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64534 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 -0.00001 -0.00001 2.04920 R37 2.64502 0.00000 0.00000 0.00001 0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64399 0.00000 0.00000 -0.00002 -0.00002 2.64397 R40 2.61939 0.00000 0.00000 -0.00002 -0.00002 2.61937 R41 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04842 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00004 0.00004 2.63384 R44 2.63594 0.00000 0.00000 -0.00007 -0.00007 2.63587 R45 2.61786 0.00000 0.00000 0.00001 0.00001 2.61786 R46 2.04399 0.00000 0.00000 0.00003 0.00003 2.04402 R47 2.61718 0.00000 0.00000 0.00001 0.00001 2.61719 R48 2.62746 0.00000 0.00000 -0.00006 -0.00006 2.62741 R49 2.04688 0.00000 0.00000 -0.00001 -0.00001 2.04687 R50 2.61596 0.00000 0.00000 -0.00003 -0.00003 2.61594 R51 2.04730 0.00000 0.00000 -0.00001 -0.00001 2.04729 A1 1.56332 0.00000 0.00000 0.00003 0.00003 1.56334 A2 1.86067 0.00000 0.00000 0.00001 0.00001 1.86069 A3 1.91280 0.00000 0.00000 0.00005 0.00005 1.91284 A4 2.11294 0.00000 0.00000 0.00003 0.00003 2.11297 A5 2.25557 0.00000 0.00000 -0.00007 -0.00007 2.25550 A6 1.78836 0.00000 0.00000 -0.00005 -0.00005 1.78831 A7 1.78571 0.00000 0.00000 0.00003 0.00003 1.78574 A8 1.95768 0.00000 0.00000 0.00001 0.00001 1.95769 A9 2.00895 0.00000 0.00000 0.00002 0.00002 2.00897 A10 2.12276 0.00000 0.00000 -0.00002 -0.00002 2.12274 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 -0.00005 -0.00005 1.92889 A13 2.14437 0.00000 0.00000 0.00004 0.00004 2.14441 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 0.00003 0.00003 1.95452 A16 1.90068 0.00000 0.00000 -0.00004 -0.00004 1.90064 A17 1.86024 0.00000 0.00000 0.00002 0.00002 1.86026 A18 1.93132 0.00000 0.00000 -0.00005 -0.00005 1.93127 A19 1.91788 0.00000 0.00000 -0.00001 -0.00001 1.91786 A20 1.89710 0.00000 0.00000 0.00006 0.00006 1.89716 A21 1.91356 0.00000 0.00000 -0.00006 -0.00006 1.91350 A22 1.92945 0.00000 0.00000 0.00003 0.00003 1.92948 A23 1.86962 0.00000 0.00000 0.00008 0.00008 1.86970 A24 1.91502 0.00000 0.00000 -0.00002 -0.00002 1.91500 A25 1.90809 0.00000 0.00000 -0.00001 -0.00001 1.90808 A26 1.92753 0.00000 0.00000 -0.00003 -0.00003 1.92751 A27 1.94411 0.00000 0.00000 -0.00002 -0.00002 1.94409 A28 1.92663 0.00000 0.00000 -0.00002 -0.00002 1.92661 A29 1.88490 0.00000 0.00000 0.00004 0.00004 1.88494 A30 1.91484 0.00000 0.00000 -0.00004 -0.00004 1.91480 A31 1.90223 0.00000 0.00000 0.00002 0.00002 1.90226 A32 1.88994 0.00000 0.00000 0.00002 0.00001 1.88996 A33 1.92283 0.00000 0.00000 0.00001 0.00001 1.92284 A34 1.92533 0.00000 0.00000 -0.00001 -0.00001 1.92532 A35 1.92877 0.00000 0.00000 0.00003 0.00003 1.92880 A36 1.89867 0.00000 0.00000 -0.00001 -0.00001 1.89866 A37 1.89666 0.00000 0.00000 -0.00001 -0.00001 1.89665 A38 1.89084 0.00000 0.00000 -0.00001 -0.00001 1.89083 A39 1.98477 0.00000 0.00000 -0.00002 -0.00002 1.98475 A40 2.14636 0.00000 0.00000 -0.00001 -0.00001 2.14634 A41 2.15196 0.00000 0.00000 0.00003 0.00003 2.15199 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92594 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00000 0.00001 0.00001 2.24728 A45 1.99295 0.00000 0.00000 -0.00001 -0.00001 1.99294 A46 2.08175 0.00000 0.00000 -0.00003 -0.00003 2.08172 A47 2.20844 0.00000 0.00000 0.00003 0.00003 2.20847 A48 2.11337 0.00000 0.00000 0.00002 0.00002 2.11338 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 -0.00001 -0.00001 2.10630 A52 2.10028 0.00000 0.00000 0.00003 0.00003 2.10030 A53 2.07645 0.00000 0.00000 -0.00002 -0.00002 2.07644 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09923 0.00000 0.00000 0.00001 0.00001 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 -0.00002 -0.00002 2.09183 A58 2.09287 0.00000 0.00000 0.00001 0.00001 2.09288 A59 2.09846 0.00000 0.00000 0.00001 0.00001 2.09847 A60 2.08790 0.00000 0.00000 -0.00001 -0.00001 2.08789 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00001 0.00001 2.09960 A63 2.10633 0.00000 0.00000 0.00002 0.00001 2.10634 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 -0.00002 -0.00002 2.09157 A66 2.09923 0.00000 0.00000 0.00001 0.00001 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 -0.00001 0.00000 2.04377 A69 2.09304 0.00000 0.00000 -0.00001 -0.00001 2.09303 A70 2.08883 0.00000 0.00000 0.00001 0.00001 2.08884 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00002 0.00002 2.06894 A73 2.07603 0.00000 0.00000 -0.00001 -0.00001 2.07603 A74 2.13823 0.00000 0.00000 -0.00002 -0.00002 2.13822 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 -0.00001 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0.00000 0.00000 -0.00010 -0.00010 -0.02894 D49 -3.13851 0.00000 0.00000 0.00001 0.00001 -3.13851 D50 2.04341 0.00000 0.00000 -0.00013 -0.00013 2.04328 D51 -1.06626 0.00000 0.00000 -0.00002 -0.00002 -1.06628 D52 -2.13107 0.00000 0.00000 -0.00018 -0.00018 -2.13125 D53 1.04244 0.00000 0.00000 -0.00007 -0.00007 1.04237 D54 1.00700 0.00000 0.00000 0.00023 0.00022 1.00723 D55 3.10348 0.00000 0.00000 0.00021 0.00021 3.10369 D56 -1.08917 0.00000 0.00000 0.00022 0.00021 -1.08896 D57 -1.13158 0.00000 0.00000 0.00029 0.00029 -1.13129 D58 0.96490 0.00000 0.00000 0.00028 0.00028 0.96518 D59 3.05543 0.00000 0.00000 0.00028 0.00028 3.05571 D60 3.08497 0.00000 0.00000 0.00028 0.00028 3.08525 D61 -1.10174 0.00000 0.00000 0.00027 0.00027 -1.10147 D62 0.98879 0.00000 0.00000 0.00027 0.00027 0.98906 D63 2.36967 0.00000 0.00000 0.00039 0.00039 2.37006 D64 -0.78750 0.00000 0.00000 0.00024 0.00024 -0.78726 D65 -1.76459 0.00000 0.00000 0.00032 0.00033 -1.76427 D66 1.36143 0.00000 0.00000 0.00017 0.00017 1.36160 D67 0.30964 0.00000 0.00000 0.00034 0.00034 0.30998 D68 -2.84753 0.00000 0.00000 0.00019 0.00019 -2.84734 D69 -0.01466 0.00000 0.00000 0.00002 0.00002 -0.01463 D70 3.13764 0.00000 0.00000 0.00008 0.00008 3.13773 D71 3.10444 0.00000 0.00000 -0.00006 -0.00006 3.10438 D72 -0.02645 0.00000 0.00000 0.00000 0.00000 -0.02645 D73 2.83201 0.00000 0.00000 0.00041 0.00041 2.83242 D74 -0.30738 0.00000 0.00000 0.00036 0.00037 -0.30701 D75 -0.32078 0.00000 0.00000 0.00034 0.00035 -0.32044 D76 2.82302 0.00000 0.00000 0.00030 0.00030 2.82332 D77 3.13257 0.00000 0.00000 0.00005 0.00005 3.13262 D78 -0.02757 0.00000 0.00000 0.00004 0.00004 -0.02753 D79 -0.01122 0.00000 0.00000 0.00010 0.00010 -0.01113 D80 3.11183 0.00000 0.00000 0.00009 0.00009 3.11191 D81 -3.13621 0.00000 0.00000 -0.00008 -0.00007 -3.13628 D82 -0.00112 0.00000 0.00000 -0.00013 -0.00013 -0.00124 D83 0.00755 0.00000 0.00000 -0.00012 -0.00012 0.00743 D84 -3.14054 0.00000 0.00000 -0.00017 -0.00017 -3.14071 D85 0.00728 0.00000 0.00000 0.00001 0.00001 0.00729 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11602 0.00000 0.00000 0.00002 0.00002 -3.11600 D88 0.01591 0.00000 0.00000 0.00001 0.00001 0.01592 D89 3.13799 0.00000 0.00000 -0.00010 -0.00010 3.13790 D90 0.00041 0.00000 0.00000 -0.00009 -0.00009 0.00032 D91 0.00605 0.00000 0.00000 -0.00009 -0.00009 0.00596 D92 -3.13153 0.00000 0.00000 -0.00008 -0.00008 -3.13161 D93 3.14158 0.00000 0.00000 0.00008 0.00008 -3.14153 D94 0.00314 0.00000 0.00000 0.00006 0.00006 0.00320 D95 -0.00403 0.00000 0.00000 0.00007 0.00007 -0.00396 D96 3.14072 0.00000 0.00000 0.00005 0.00005 3.14077 D97 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D98 -3.13508 0.00000 0.00000 0.00009 0.00009 -3.13500 D99 3.13841 0.00000 0.00000 0.00006 0.00006 3.13847 D100 0.00334 0.00000 0.00000 0.00011 0.00011 0.00345 D101 -3.10964 0.00000 0.00000 0.00008 0.00008 -3.10955 D102 0.02718 0.00000 0.00000 -0.00001 -0.00001 0.02717 D103 0.00175 0.00000 0.00000 -0.00002 -0.00002 0.00173 D104 3.13857 0.00000 0.00000 -0.00011 -0.00011 3.13846 D105 -0.02217 0.00000 0.00000 -0.00004 -0.00004 -0.02221 D106 3.10870 0.00000 0.00000 -0.00009 -0.00009 3.10861 D107 -3.13280 0.00000 0.00000 0.00007 0.00007 -3.13273 D108 -0.00193 0.00000 0.00000 0.00002 0.00002 -0.00191 D109 3.13918 0.00000 0.00000 -0.00010 -0.00010 3.13908 D110 -0.00043 0.00000 0.00000 -0.00002 -0.00002 -0.00045 D111 0.00239 0.00000 0.00000 0.00000 -0.00001 0.00239 D112 -3.13721 0.00000 0.00000 0.00007 0.00007 -3.13714 D113 -3.14043 0.00000 0.00000 0.00014 0.00014 -3.14029 D114 0.00061 0.00000 0.00000 0.00005 0.00005 0.00067 D115 -0.00083 0.00000 0.00000 0.00006 0.00006 -0.00077 D116 3.14021 0.00000 0.00000 -0.00003 -0.00003 3.14019 D117 0.00069 0.00000 0.00000 -0.00006 -0.00006 0.00063 D118 3.14116 0.00000 0.00000 -0.00006 -0.00006 3.14110 D119 -3.14035 0.00000 0.00000 0.00003 0.00003 -3.14032 D120 0.00013 0.00000 0.00000 0.00003 0.00003 0.00015 D121 3.13177 0.00000 0.00000 -0.00003 -0.00003 3.13174 D122 0.00072 0.00000 0.00000 0.00002 0.00002 0.00074 D123 -0.00873 0.00000 0.00000 -0.00003 -0.00003 -0.00876 D124 -3.13978 0.00000 0.00000 0.00002 0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002208 0.000006 NO RMS Displacement 0.000367 0.000004 NO Predicted change in Energy=-2.737421D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993055 7.927452 6.677133 2 9 0 -2.007093 10.812251 2.835695 3 9 0 2.411976 9.469669 -0.000171 4 8 0 1.072854 8.393306 4.471180 5 7 0 1.117479 11.169484 5.084474 6 7 0 2.151811 10.906267 5.914993 7 7 0 2.700138 12.550318 4.462465 8 7 0 -0.511446 7.358379 6.486299 9 7 0 3.790035 4.282531 11.978622 10 6 0 3.071744 11.758818 5.503380 11 6 0 1.464537 12.144990 4.227252 12 6 0 -0.104799 10.396122 5.145242 13 6 0 -0.064543 9.168954 4.193375 14 6 0 -1.365340 8.319532 4.372169 15 6 0 -1.374014 7.104310 3.433583 16 6 0 -1.499465 7.859395 5.800366 17 6 0 -2.209418 7.235505 8.040473 18 6 0 -0.891039 7.007166 7.765350 19 6 0 2.998081 4.744691 11.268352 20 6 0 0.109635 6.429080 8.681403 21 6 0 -0.108686 6.397937 10.064174 22 6 0 0.832618 5.843166 10.916271 23 6 0 2.017631 5.316444 10.389549 24 6 0 2.251595 5.349750 9.010520 25 6 0 1.300825 5.903313 8.167368 26 6 0 0.062340 9.652285 2.751288 27 6 0 1.187899 9.325421 1.997056 28 6 0 1.313170 9.799719 0.701509 29 6 0 0.352797 10.600302 0.105808 30 6 0 -0.775699 10.932568 0.846894 31 6 0 -0.899352 10.457657 2.141283 32 1 0 4.042790 11.815995 5.974534 33 1 0 0.795266 12.524379 3.468590 34 1 0 0.904740 7.946764 5.320587 35 1 0 -2.219915 8.957192 4.135902 36 1 0 -2.757979 7.021703 8.945617 37 1 0 -1.012103 6.824522 10.485802 38 1 0 0.657865 5.824516 11.985793 39 1 0 3.170555 4.941784 8.605447 40 1 0 1.475773 5.925344 7.098241 41 1 0 1.961287 8.705486 2.430085 42 1 0 0.485299 10.953927 -0.909387 43 1 0 -1.559020 11.555873 0.432637 44 1 0 -0.945992 11.045273 4.900481 45 1 0 -0.210333 10.061448 6.177550 46 1 0 -0.494987 6.482231 3.614859 47 1 0 -2.270763 6.503124 3.599872 48 1 0 -1.365061 7.426661 2.389995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904164 0.000000 3 F 8.728068 5.419671 0.000000 4 O 4.649178 4.244076 4.790072 0.000000 5 N 5.472095 3.866209 5.515315 2.843463 0.000000 6 N 5.993650 5.175654 6.092673 3.092526 1.352364 7 N 7.660815 5.274968 5.430336 4.464177 2.190527 8 N 2.553163 5.243386 7.421472 2.764378 4.375275 9 N 9.348879 12.642667 13.126192 8.980157 10.104551 10 C 7.269034 5.814389 5.997046 4.048168 2.083735 11 C 6.607547 3.970496 5.091766 3.779954 1.344207 12 C 4.096711 3.020909 5.802391 2.419193 1.447669 13 C 4.035661 2.883960 4.879488 1.404448 2.488645 14 C 2.848866 2.997707 5.891374 2.441319 3.846296 15 C 3.717455 3.808816 5.631990 2.953859 5.045653 16 C 1.733252 4.215011 7.179038 2.944252 4.279905 17 C 1.718015 6.318525 9.539430 4.985345 5.939897 18 C 2.539608 6.326590 8.790742 4.077967 5.342858 19 C 8.191640 11.531554 12.233092 7.951128 9.113450 20 C 3.986089 7.606907 9.482388 4.744676 6.035319 21 C 4.704364 8.679920 10.820366 6.054677 7.004895 22 C 6.078677 9.902094 11.610969 6.935425 7.903207 23 C 6.760648 10.171676 11.196029 6.736970 7.950608 24 C 6.292503 9.279214 9.909188 5.590910 7.111214 25 C 4.975474 7.966601 8.981216 4.462492 6.104949 26 C 5.265239 2.373858 3.622798 2.358854 2.976402 27 C 6.429449 3.622424 2.346931 2.646387 3.596899 28 C 7.599805 4.074816 1.344865 4.030654 4.596187 29 C 7.843543 3.614732 2.351549 4.944269 5.069105 30 C 6.923805 2.342251 3.608166 4.795879 4.647294 31 C 5.599952 1.354635 4.065321 3.685046 3.638225 32 H 8.069544 6.889187 6.622832 4.774452 3.125321 33 H 6.765934 3.344421 4.896663 4.260047 2.133223 34 H 4.127154 4.781681 5.735980 0.974245 3.238353 35 H 2.848853 2.275318 6.230903 3.357485 4.114878 36 H 2.453908 7.229331 10.618291 6.047905 6.865252 37 H 4.432447 8.684246 11.343577 6.556203 7.251770 38 H 6.777420 10.756569 12.650193 7.952377 8.741175 39 H 7.114963 9.724220 9.753658 5.779751 7.442891 40 H 4.914895 7.360809 7.989129 3.626932 5.628911 41 H 6.571777 4.511210 2.587130 2.247852 3.718747 42 H 8.877712 4.500859 2.596494 5.987696 6.030960 43 H 7.363126 2.555080 4.506482 5.765278 5.380756 44 H 4.131315 2.333146 6.146126 3.360501 2.075378 45 H 3.542184 3.867822 6.737280 2.709421 2.045884 46 H 4.207912 4.652165 5.517578 2.616032 5.170122 47 H 3.466980 4.384298 6.609746 3.938495 5.954758 48 H 4.613101 3.474633 4.914548 3.348009 5.237552 6 7 8 9 10 6 N 0.000000 7 N 2.261283 0.000000 8 N 4.472901 6.431672 0.000000 9 N 9.128267 11.226610 7.624250 0.000000 10 C 1.320055 1.359435 5.759275 9.916631 0.000000 11 C 2.203463 1.321486 5.649731 11.283171 2.088240 12 C 2.438248 3.602002 3.345397 9.961968 3.475001 13 C 3.300674 4.376013 2.955572 9.967194 4.273149 14 C 4.630536 5.868204 2.474368 10.036602 5.726783 15 C 5.748367 6.878685 3.182397 10.375333 6.761159 16 C 4.756931 6.436723 1.302959 8.885022 6.015784 17 C 6.083789 8.071748 2.305138 7.760316 7.401884 18 C 5.280696 7.384587 1.379642 6.862052 6.587743 19 C 8.206073 10.360341 6.481988 1.159856 9.079554 20 C 5.645238 7.872718 2.463295 5.387454 6.876048 21 C 6.530742 8.781823 3.726372 4.831157 7.723667 22 C 7.237959 9.493425 4.871040 3.508630 8.325144 23 C 7.161409 9.376836 5.079477 2.595293 8.154139 24 C 6.361378 8.528433 4.247432 3.509327 7.351791 25 C 5.552199 7.737380 2.868368 4.832055 6.672325 26 C 3.993419 4.276062 4.420582 11.308123 4.589990 27 C 4.333409 4.331867 5.187517 11.481878 4.665255 28 C 5.395200 4.861509 6.538591 12.796386 5.476186 29 C 6.089064 5.319120 7.208860 13.881374 6.153748 30 C 5.852917 5.269812 6.681883 13.747156 6.096587 31 C 4.873575 4.766912 5.351183 12.525804 5.363425 32 H 2.099274 2.151347 6.393225 9.636703 1.080827 33 H 3.231623 2.148720 6.123856 12.219547 3.147825 34 H 3.266062 5.015230 1.926309 8.129020 4.388744 35 H 5.106471 6.101157 3.316540 10.930700 6.141723 36 H 6.955614 8.969686 3.347910 7.718721 8.262865 37 H 6.896615 9.101981 4.065917 5.634780 8.114778 38 H 8.056717 10.296006 5.827903 3.491168 9.113970 39 H 6.622042 8.676138 4.887520 3.492375 7.490297 40 H 5.163981 7.234408 2.525293 5.645596 6.254609 41 H 4.126054 4.411259 4.937811 10.680890 4.472259 42 H 7.025076 6.025842 8.283576 14.883870 6.961402 43 H 6.651954 5.947174 7.440645 14.656864 6.870051 44 H 3.262659 3.968789 4.036934 10.874958 4.124905 45 H 2.522376 4.196049 2.737258 9.113246 3.756009 46 H 5.645198 6.910061 3.002178 9.651560 6.643076 47 H 6.656322 7.875435 3.486849 10.576755 7.732273 48 H 6.074674 6.860965 4.184857 11.331475 6.938731 11 12 13 14 15 11 C 0.000000 12 C 2.522709 0.000000 13 C 3.346046 1.553581 0.000000 14 C 4.760603 2.549281 1.563828 0.000000 15 C 5.839156 3.921315 2.560225 1.535508 0.000000 16 C 5.443007 2.968041 2.521183 1.506473 2.487479 17 C 7.220918 4.775069 4.810289 3.917146 4.683861 18 C 6.668142 4.355245 4.256222 3.668915 4.359691 19 C 10.329243 8.891513 8.888704 8.909336 9.277210 20 C 7.372032 5.318632 5.261144 4.931416 5.495159 21 C 8.341062 6.338879 6.492053 6.137640 6.787102 22 C 9.211693 7.410326 7.554012 7.334076 7.902553 23 C 9.214600 7.603327 7.587479 7.528073 7.942618 24 C 8.347120 6.779295 6.569300 6.589092 6.879372 25 C 7.383078 5.594136 5.321772 5.229731 5.568293 26 C 3.218417 2.512418 1.526212 2.538062 3.003467 27 C 3.605590 3.567709 2.533162 3.629326 3.682436 28 C 4.237225 4.702457 3.806454 4.779029 4.685127 29 C 4.539640 5.064285 4.350993 5.133785 5.126200 30 C 4.232664 4.383341 3.849028 4.427551 4.658809 31 C 3.575798 3.107873 2.562957 3.124992 3.624952 32 H 3.131872 4.461643 5.200917 6.636317 7.615654 33 H 1.080475 2.854952 3.538850 4.813046 5.838163 34 H 4.374226 2.655046 1.924542 2.488316 3.076237 35 H 4.872945 2.750091 2.166513 1.092122 2.154524 36 H 8.144979 5.733142 5.869335 4.953809 5.683723 37 H 8.579661 6.488537 6.781509 6.303676 7.067040 38 H 10.039625 8.262831 8.510517 8.263518 8.882944 39 H 8.600307 7.242290 6.913841 7.064288 7.216496 40 H 6.850307 5.128379 4.618639 4.608202 4.789673 41 H 3.912386 3.807760 2.725432 3.871318 3.833406 42 H 5.363077 6.108837 5.433842 6.185446 6.094094 43 H 4.887542 5.066402 4.698298 5.102091 5.371808 44 H 2.733728 1.090372 2.190325 2.807958 4.226840 45 H 3.309078 1.090323 2.180539 2.761832 4.198592 46 H 6.023421 4.220529 2.781806 2.169495 1.092032 47 H 6.795346 4.715401 3.510884 2.171537 1.092353 48 H 5.800411 4.242328 2.824732 2.173990 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431327 0.000000 18 C 2.226575 1.365999 0.000000 19 C 7.734867 6.613728 5.702199 0.000000 20 C 3.596579 2.537542 1.474682 4.227598 0.000000 21 C 4.717010 3.034791 2.503563 3.719579 1.400246 22 C 5.972962 4.411667 3.775473 2.453536 2.420875 23 C 6.316420 5.202777 4.266770 1.435437 2.792161 24 C 5.538399 4.939403 3.764788 2.453801 2.421005 25 C 4.155789 3.756680 2.486841 3.720105 1.399856 26 C 3.866596 6.243172 5.748600 10.258822 6.749634 27 C 4.882246 7.241022 6.555113 10.498418 7.364234 28 C 6.137925 8.534883 7.909155 11.834289 8.745766 29 C 6.585700 8.991425 8.551394 12.879755 9.539343 30 C 5.874106 8.214099 7.955320 12.694015 9.079910 31 C 4.527691 6.848283 6.598188 11.451260 7.747300 32 H 6.811873 8.021166 7.118605 8.894901 7.198313 33 H 5.697810 7.609364 7.193428 11.234421 8.049607 34 H 2.453166 4.195433 3.175616 7.071863 3.772353 35 H 2.120058 4.267317 4.329134 9.790020 5.699100 36 H 3.489727 1.079776 2.208779 6.611513 2.940106 37 H 4.823048 2.753562 2.729263 4.584719 2.161140 38 H 6.859614 5.077179 4.648646 2.675323 3.403681 39 H 6.179807 5.875752 4.633370 2.675753 3.403975 40 H 3.778502 4.023053 2.686480 4.593602 2.150926 41 H 4.904229 7.143674 6.283717 9.740524 6.905767 42 H 7.650895 10.059232 9.629241 13.898417 10.611250 43 H 6.517670 8.773128 8.654803 13.585731 9.854470 44 H 3.356478 5.096090 4.951444 9.787892 6.059617 45 H 2.579374 3.931003 3.509004 8.029825 4.423320 46 H 2.771642 4.805492 4.202260 8.590490 5.102770 47 H 2.697507 4.501009 4.416888 9.468811 5.611928 48 H 3.440342 5.716413 5.412495 10.249643 6.538479 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407638 1.399688 0.000000 24 C 2.789231 2.426694 1.399131 0.000000 25 C 2.414384 2.789141 2.407553 1.386110 0.000000 26 C 8.006143 9.042658 8.998094 7.904596 6.702429 27 C 8.679268 9.581479 9.337788 8.131795 7.056651 28 C 10.062470 10.964790 10.698324 9.472198 8.421471 29 C 10.818590 11.820605 11.681017 10.510359 9.378124 30 C 10.293981 11.396537 11.419536 10.342977 9.121113 31 C 8.937487 10.064475 10.147647 9.121711 7.867434 32 H 7.957089 8.390510 8.114049 7.364640 6.876533 33 H 9.047217 10.005396 10.067182 9.182003 8.134655 34 H 5.091907 5.978462 5.818203 4.708939 3.526576 35 H 6.793488 8.061546 8.385698 7.534583 6.162346 36 H 2.942618 4.262019 5.272503 5.281616 4.281397 37 H 1.084392 2.133391 3.385683 3.873388 3.401970 38 H 2.146865 1.083865 2.157567 3.408464 3.872980 39 H 3.873202 3.408570 2.156994 1.083978 2.147636 40 H 3.395675 3.872693 3.390733 2.142433 1.083570 41 H 8.239471 9.026745 8.651118 7.392386 6.419096 42 H 11.896592 12.887463 12.719874 11.529578 10.419273 43 H 11.021537 12.176270 12.282630 11.252415 9.997811 44 H 6.997324 8.149546 8.469498 7.717251 6.493111 45 H 5.342049 6.429396 6.724568 6.023862 4.851089 46 H 6.461424 7.448594 7.319066 6.159496 4.928024 47 H 6.817099 7.974724 8.117773 7.145426 5.829068 48 H 7.844091 8.946208 8.938035 7.824648 6.542597 26 27 28 29 30 26 C 0.000000 27 C 1.393768 0.000000 28 C 2.405807 1.385313 0.000000 29 C 2.825185 2.428896 1.384959 0.000000 30 C 2.442981 2.785949 2.380727 1.390364 0.000000 31 C 1.394842 2.378944 2.720494 2.394031 1.384296 32 H 5.560121 5.493060 6.270645 7.038175 7.091614 33 H 3.049693 3.543008 3.917746 3.899507 3.446025 34 H 3.196832 3.609257 4.993610 5.877060 5.634965 35 H 2.758441 4.040229 4.998760 5.055722 4.099445 36 H 7.296840 8.316224 9.605048 10.031228 9.209431 37 H 8.305021 9.118844 10.487664 11.129409 10.480481 38 H 10.014117 10.597742 11.981933 12.807625 12.337843 39 H 8.131482 8.174230 9.461588 10.592566 10.566815 40 H 5.897786 6.137222 7.480335 8.485897 8.319902 41 H 2.146066 1.081648 2.146014 3.402915 3.867491 42 H 3.908159 3.404862 2.147685 1.083156 2.162196 43 H 3.410074 3.868836 3.377255 2.162170 1.083379 44 H 2.752486 3.992651 4.928142 4.987358 4.058728 45 H 3.461364 4.469152 5.690043 6.121563 5.430874 46 H 3.332508 3.678739 4.771034 5.476376 5.248422 47 H 4.010072 4.743070 5.666800 5.989860 5.425319 48 H 2.668597 3.205822 3.956680 4.270896 3.875551 31 32 33 34 35 31 C 0.000000 32 H 6.400287 0.000000 33 H 2.984094 4.162688 0.000000 34 H 4.434784 5.024535 4.939274 0.000000 35 H 2.823789 7.125644 4.718203 3.491119 0.000000 36 H 7.845970 8.835329 8.538314 5.235656 5.212388 37 H 9.101834 8.415361 9.219339 5.622558 6.806491 38 H 10.991146 9.137329 10.837425 6.999275 8.928385 39 H 9.422018 7.411969 9.461767 4.995411 8.072020 40 H 7.124221 6.523195 7.562058 2.751776 5.623670 41 H 3.367011 5.154711 4.125778 3.169693 4.522789 42 H 3.386758 7.796619 4.661446 6.930478 6.063008 43 H 2.135583 7.884198 3.962030 6.556512 4.572100 44 H 2.821461 5.160965 2.696302 3.633518 2.562721 45 H 4.113779 4.605291 3.796804 2.539619 3.070200 46 H 4.258985 7.389759 6.180105 2.648320 3.061421 47 H 4.432446 8.586418 6.758201 3.889573 2.512443 48 H 3.076635 7.833265 5.640666 3.743110 2.474165 36 37 38 39 40 36 H 0.000000 37 H 2.336478 0.000000 38 H 4.726934 2.457392 0.000000 39 H 6.292002 4.957324 4.303437 0.000000 40 H 4.747574 4.298094 4.956541 2.472113 0.000000 41 H 8.219413 8.790543 10.065309 7.332317 5.454961 42 H 11.095149 12.212474 13.878987 11.571021 9.507355 43 H 9.719416 11.124340 13.085811 11.528655 9.238134 44 H 5.986279 7.001066 8.945966 8.241681 6.075259 45 H 4.836605 5.448079 7.241619 6.598185 4.560481 46 H 5.816283 6.898872 8.475505 6.380842 4.040788 47 H 5.392894 7.007393 8.908481 7.556554 5.158386 48 H 6.714193 8.125838 9.936721 8.085683 5.700164 41 42 43 44 45 41 H 0.000000 42 H 4.287902 0.000000 43 H 4.950462 2.518453 0.000000 44 H 4.475459 5.984271 4.538518 0.000000 45 H 4.538509 7.176705 6.087388 1.772008 0.000000 46 H 3.518499 6.436290 6.082808 4.762098 4.411260 47 H 4.912132 6.909337 6.005684 4.906905 4.852986 48 H 3.563929 5.172172 4.573759 4.424083 4.756162 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774618 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319091 0.0729776 0.0655468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4912797673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4488233733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000093 -0.000128 0.000166 Rot= 1.000000 0.000005 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3647 3490. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728020 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010588 0.000007609 0.000007009 2 9 -0.000002397 0.000004541 -0.000002429 3 9 -0.000004341 -0.000004854 0.000000283 4 8 0.000005699 0.000004169 -0.000032491 5 7 -0.000033138 -0.000003879 -0.000001923 6 7 -0.000003996 0.000003707 -0.000034414 7 7 0.000019336 0.000005967 -0.000006223 8 7 -0.000010307 0.000010111 -0.000007249 9 7 0.000000291 -0.000003818 -0.000007365 10 6 0.000003422 0.000002849 0.000010479 11 6 0.000008513 -0.000028517 0.000019652 12 6 0.000008606 0.000004570 -0.000005766 13 6 0.000000540 0.000019229 0.000018827 14 6 0.000007784 -0.000003055 0.000006206 15 6 -0.000006305 -0.000008158 -0.000001807 16 6 0.000006488 -0.000013298 0.000011512 17 6 0.000007104 -0.000004054 -0.000002876 18 6 -0.000004335 -0.000003831 0.000000403 19 6 -0.000000217 -0.000003878 0.000009980 20 6 -0.000005447 -0.000001242 0.000000235 21 6 0.000008911 -0.000001137 0.000000231 22 6 0.000001657 0.000000381 -0.000002707 23 6 -0.000001310 -0.000003134 0.000003104 24 6 0.000001938 -0.000001421 0.000002740 25 6 -0.000005078 -0.000001479 -0.000011340 26 6 0.000042231 -0.000015683 0.000006996 27 6 0.000000405 0.000000512 0.000004879 28 6 -0.000002742 0.000002670 0.000005885 29 6 0.000020890 -0.000003452 -0.000006015 30 6 -0.000016153 0.000006498 -0.000003610 31 6 -0.000021127 0.000012446 0.000007217 32 1 0.000006950 0.000001457 0.000002957 33 1 -0.000001965 -0.000000288 0.000001982 34 1 -0.000005940 -0.000006562 0.000007596 35 1 0.000006388 -0.000001539 0.000001733 36 1 -0.000000289 0.000003131 0.000002587 37 1 -0.000003545 0.000002872 0.000000365 38 1 0.000001509 0.000000018 -0.000002211 39 1 0.000000342 -0.000003797 -0.000003282 40 1 0.000000213 0.000003129 0.000001366 41 1 -0.000009655 0.000002423 -0.000003249 42 1 0.000000414 0.000000992 -0.000003587 43 1 -0.000005237 0.000004679 0.000000089 44 1 0.000000332 0.000000938 0.000008078 45 1 -0.000000425 0.000003650 -0.000004415 46 1 -0.000001452 0.000002521 0.000000060 47 1 -0.000000704 0.000002088 0.000000858 48 1 -0.000003269 0.000003916 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042231 RMS 0.000009174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000031661 RMS 0.000005856 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 DE= 2.24D-08 DEPred=-2.74D-10 R=-8.17D+01 Trust test=-8.17D+01 RLast= 1.55D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00161 0.00265 0.00340 0.00374 Eigenvalues --- 0.00442 0.00720 0.00781 0.01147 0.01312 Eigenvalues --- 0.01527 0.01576 0.01642 0.01729 0.01770 Eigenvalues --- 0.01895 0.01929 0.01949 0.02006 0.02053 Eigenvalues --- 0.02082 0.02173 0.02195 0.02211 0.02285 Eigenvalues --- 0.02337 0.02372 0.02438 0.02668 0.02910 Eigenvalues --- 0.03111 0.03459 0.03555 0.04055 0.04167 Eigenvalues --- 0.04392 0.04860 0.04990 0.05313 0.05347 Eigenvalues --- 0.05549 0.05584 0.05874 0.06107 0.07123 Eigenvalues --- 0.07524 0.07624 0.08324 0.08759 0.10820 Eigenvalues --- 0.11149 0.11783 0.12334 0.12714 0.13425 Eigenvalues --- 0.13959 0.14230 0.14345 0.14592 0.14880 Eigenvalues --- 0.15366 0.15646 0.15858 0.15913 0.16219 Eigenvalues --- 0.16654 0.17031 0.17288 0.17454 0.19163 Eigenvalues --- 0.19581 0.19739 0.20130 0.20963 0.21425 Eigenvalues --- 0.22256 0.22357 0.22494 0.22760 0.23150 Eigenvalues --- 0.23967 0.24251 0.25453 0.25675 0.26361 Eigenvalues --- 0.26614 0.27281 0.28856 0.29031 0.30048 Eigenvalues --- 0.30732 0.31880 0.32434 0.32875 0.33644 Eigenvalues --- 0.33916 0.34047 0.34276 0.34510 0.34720 Eigenvalues --- 0.35014 0.35102 0.35348 0.35511 0.35566 Eigenvalues --- 0.35589 0.35630 0.35904 0.36062 0.36478 Eigenvalues --- 0.36641 0.37178 0.37781 0.38492 0.39275 Eigenvalues --- 0.40796 0.40979 0.41391 0.42410 0.42800 Eigenvalues --- 0.43608 0.45104 0.45345 0.45952 0.46374 Eigenvalues --- 0.47252 0.47873 0.48416 0.48691 0.49534 Eigenvalues --- 0.50032 0.50858 0.51851 0.52145 0.58414 Eigenvalues --- 0.58875 0.66269 1.24896 Eigenvalue 1 is 6.55D-07 Eigenvector: D18 D19 D17 D33 D15 1 0.25676 0.25458 0.21505 -0.20050 0.19183 D16 D34 D36 D30 D7 1 0.18965 -0.18361 -0.18191 -0.17377 -0.16705 En-DIIS/RFO-DIIS IScMMF= 0 using points: 236 235 234 233 232 RFO step: Lambda=-1.56236392D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00637 0.88077 0.02190 -0.01188 0.10283 Iteration 1 RMS(Cart)= 0.00034739 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27537 0.00001 0.00005 0.00000 0.00005 3.27542 R2 3.24658 0.00000 0.00001 0.00000 0.00001 3.24658 R3 2.55989 0.00000 -0.00001 0.00000 -0.00001 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65402 0.00000 0.00001 0.00000 0.00001 2.65403 R6 1.84106 0.00001 0.00002 0.00000 0.00002 1.84108 R7 2.55560 -0.00001 -0.00002 0.00000 -0.00002 2.55558 R8 2.54018 -0.00002 -0.00003 0.00000 -0.00003 2.54015 R9 2.73570 -0.00002 -0.00005 0.00000 -0.00005 2.73565 R10 2.49454 0.00000 -0.00001 0.00000 -0.00001 2.49454 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49725 0.00002 0.00002 0.00000 0.00002 2.49727 R13 2.46224 -0.00001 -0.00003 0.00000 -0.00003 2.46220 R14 2.60715 0.00000 0.00001 0.00000 0.00001 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04247 0.00001 0.00001 0.00000 0.00001 2.04248 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93584 -0.00001 -0.00005 0.00000 -0.00005 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06041 -0.00001 -0.00001 0.00000 -0.00001 2.06040 R21 2.95521 0.00001 0.00002 0.00000 0.00002 2.95522 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90169 0.00001 0.00002 0.00000 0.00001 2.90170 R24 2.84682 0.00001 0.00001 0.00000 0.00001 2.84683 R25 2.06381 -0.00001 -0.00001 0.00000 -0.00001 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06425 0.00000 -0.00001 0.00000 -0.00001 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 -0.00001 -0.00001 0.00000 -0.00001 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78675 0.00000 -0.00001 0.00000 -0.00001 2.78674 R32 2.71258 0.00000 0.00001 0.00000 0.00002 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00001 0.00000 0.00001 2.04922 R37 2.64503 0.00000 -0.00001 0.00000 0.00000 2.64503 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64397 0.00001 0.00001 0.00000 0.00002 2.64399 R40 2.61937 0.00001 0.00002 0.00000 0.00002 2.61939 R41 2.04842 0.00000 0.00001 0.00000 0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63384 -0.00001 -0.00004 0.00000 -0.00004 2.63380 R44 2.63587 0.00003 0.00007 0.00000 0.00008 2.63594 R45 2.61786 -0.00001 -0.00001 0.00000 0.00000 2.61786 R46 2.04402 -0.00001 -0.00003 0.00000 -0.00003 2.04399 R47 2.61719 0.00000 -0.00002 0.00000 -0.00002 2.61718 R48 2.62741 0.00002 0.00006 0.00000 0.00006 2.62747 R49 2.04687 0.00000 0.00001 0.00000 0.00001 2.04688 R50 2.61594 0.00001 0.00002 0.00000 0.00002 2.61596 R51 2.04729 0.00001 0.00001 0.00000 0.00001 2.04730 A1 1.56334 0.00000 -0.00003 0.00000 -0.00003 1.56332 A2 1.86069 0.00000 -0.00001 0.00000 -0.00001 1.86067 A3 1.91284 -0.00002 -0.00005 0.00000 -0.00005 1.91279 A4 2.11297 0.00000 -0.00003 0.00000 -0.00003 2.11294 A5 2.25550 0.00001 0.00007 0.00000 0.00007 2.25557 A6 1.78831 0.00002 0.00005 0.00000 0.00005 1.78836 A7 1.78574 -0.00001 -0.00003 0.00000 -0.00003 1.78571 A8 1.95769 0.00000 -0.00001 0.00000 -0.00001 1.95768 A9 2.00897 -0.00001 -0.00002 0.00000 -0.00002 2.00895 A10 2.12274 0.00001 0.00002 0.00000 0.00002 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92889 0.00002 0.00005 0.00000 0.00005 1.92894 A13 2.14441 -0.00001 -0.00004 0.00000 -0.00004 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95452 -0.00001 -0.00003 -0.00001 -0.00003 1.95449 A16 1.90064 0.00000 0.00004 0.00000 0.00004 1.90068 A17 1.86026 0.00000 -0.00002 0.00000 -0.00002 1.86025 A18 1.93127 0.00001 0.00005 0.00000 0.00005 1.93132 A19 1.91786 0.00000 0.00001 0.00001 0.00002 1.91788 A20 1.89716 0.00000 -0.00006 0.00000 -0.00006 1.89710 A21 1.91350 0.00001 0.00006 0.00000 0.00005 1.91356 A22 1.92948 0.00000 -0.00003 0.00000 -0.00003 1.92945 A23 1.86970 -0.00001 -0.00008 -0.00001 -0.00008 1.86961 A24 1.91500 -0.00001 0.00002 0.00001 0.00003 1.91503 A25 1.90808 0.00000 0.00001 0.00000 0.00000 1.90808 A26 1.92751 0.00001 0.00003 0.00000 0.00003 1.92754 A27 1.94409 0.00000 0.00002 0.00000 0.00002 1.94411 A28 1.92661 0.00001 0.00002 0.00000 0.00002 1.92663 A29 1.88494 0.00000 -0.00004 0.00000 -0.00004 1.88490 A30 1.91480 0.00000 0.00004 0.00000 0.00003 1.91484 A31 1.90226 0.00000 -0.00002 0.00000 -0.00003 1.90223 A32 1.88996 0.00000 -0.00001 0.00000 -0.00001 1.88994 A33 1.92284 0.00000 -0.00001 0.00000 -0.00001 1.92283 A34 1.92532 0.00000 0.00000 0.00000 0.00001 1.92533 A35 1.92880 0.00000 -0.00003 0.00000 -0.00003 1.92876 A36 1.89866 0.00000 0.00001 0.00000 0.00001 1.89868 A37 1.89665 0.00000 0.00001 0.00000 0.00001 1.89666 A38 1.89083 0.00000 0.00001 0.00000 0.00001 1.89084 A39 1.98475 0.00000 0.00002 0.00000 0.00002 1.98477 A40 2.14634 -0.00001 0.00001 -0.00001 0.00001 2.14635 A41 2.15199 0.00000 -0.00003 0.00001 -0.00002 2.15197 A42 1.92594 0.00000 0.00001 0.00000 0.00001 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10974 A44 2.24728 0.00000 -0.00001 0.00000 -0.00001 2.24727 A45 1.99294 0.00000 0.00001 0.00000 0.00001 1.99295 A46 2.08172 0.00001 0.00003 0.00000 0.00003 2.08175 A47 2.20847 -0.00001 -0.00003 0.00000 -0.00003 2.20844 A48 2.11338 -0.00001 -0.00002 0.00000 -0.00002 2.11337 A49 2.09042 0.00001 0.00001 0.00000 0.00002 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00001 0.00000 0.00001 2.10631 A52 2.10030 0.00000 -0.00003 0.00000 -0.00002 2.10028 A53 2.07644 0.00000 0.00002 0.00000 0.00001 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 -0.00001 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09183 0.00000 0.00002 0.00000 0.00002 2.09185 A58 2.09288 0.00000 -0.00001 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0.00001 0.00000 0.00001 2.11864 A78 2.08164 -0.00001 -0.00001 0.00000 -0.00001 2.08163 A79 2.11827 0.00000 0.00002 0.00000 0.00002 2.11829 A80 2.08327 0.00000 0.00000 0.00000 -0.00001 2.08326 A81 2.08376 0.00001 0.00002 0.00000 0.00002 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14769 -0.00001 -0.00002 0.00000 -0.00002 2.14768 A84 3.14137 0.00001 0.00012 0.00000 0.00012 3.14148 A85 3.14187 0.00000 0.00004 0.00000 0.00004 3.14191 D1 0.00029 0.00000 -0.00004 0.00000 -0.00004 0.00025 D2 3.12753 0.00000 0.00010 0.00001 0.00011 3.12764 D3 0.00804 0.00000 0.00003 0.00000 0.00004 0.00807 D4 -3.11304 0.00000 -0.00004 0.00000 -0.00004 -3.11308 D5 1.26390 0.00000 0.00015 -0.00002 0.00014 1.26404 D6 -0.84952 0.00000 0.00011 -0.00002 0.00008 -0.84944 D7 -2.95057 0.00000 0.00014 -0.00002 0.00012 -2.95045 D8 0.00498 0.00001 0.00011 0.00000 0.00011 0.00509 D9 3.08661 0.00001 0.00004 0.00001 0.00005 3.08665 D10 -0.00603 0.00000 -0.00008 0.00000 -0.00008 -0.00611 D11 -3.14020 0.00000 0.00001 -0.00001 0.00000 -3.14020 D12 -3.08129 0.00000 0.00000 -0.00001 0.00000 -3.08130 D13 0.06772 0.00000 0.00009 -0.00002 0.00007 0.06779 D14 -1.58280 0.00000 -0.00006 0.00002 -0.00004 -1.58283 D15 2.55883 0.00000 -0.00013 0.00003 -0.00010 2.55873 D16 0.51505 0.00000 -0.00007 0.00002 -0.00005 0.51500 D17 1.48584 0.00000 -0.00014 0.00002 -0.00012 1.48572 D18 -0.65572 0.00000 -0.00022 0.00003 -0.00018 -0.65591 D19 -2.69950 0.00000 -0.00016 0.00003 -0.00013 -2.69963 D20 -0.00251 -0.00001 -0.00011 0.00000 -0.00011 -0.00262 D21 3.13210 0.00000 -0.00010 0.00000 -0.00009 3.13200 D22 -0.00093 0.00000 0.00006 0.00000 0.00006 -0.00087 D23 -3.13541 0.00000 0.00005 -0.00001 0.00005 -3.13536 D24 0.00412 0.00000 0.00001 0.00000 0.00001 0.00414 D25 3.13795 0.00000 -0.00008 0.00001 -0.00007 3.13789 D26 -0.00855 0.00000 0.00004 -0.00001 0.00003 -0.00852 D27 -3.13574 0.00000 -0.00011 -0.00001 -0.00012 -3.13586 D28 0.01515 0.00000 -0.00001 0.00001 0.00000 0.01516 D29 -3.13635 0.00000 0.00005 0.00001 0.00005 -3.13630 D30 0.95251 0.00000 -0.00006 -0.00003 -0.00009 0.95242 D31 3.07465 0.00000 -0.00005 -0.00003 -0.00008 3.07458 D32 -1.09228 0.00001 0.00000 -0.00002 -0.00002 -1.09229 D33 3.07658 0.00000 0.00001 -0.00004 -0.00003 3.07656 D34 -1.08446 0.00000 0.00002 -0.00003 -0.00001 -1.08447 D35 1.03180 0.00001 0.00007 -0.00003 0.00004 1.03184 D36 -1.11141 0.00000 -0.00003 -0.00003 -0.00006 -1.11147 D37 1.01073 0.00000 -0.00002 -0.00003 -0.00005 1.01069 D38 3.12699 0.00001 0.00003 -0.00002 0.00001 3.12700 D39 -1.04232 0.00001 0.00010 0.00001 0.00010 -1.04221 D40 1.08940 0.00001 0.00017 0.00000 0.00018 1.08957 D41 -3.13064 0.00001 0.00014 0.00000 0.00015 -3.13049 D42 3.12833 0.00000 0.00004 0.00000 0.00004 3.12837 D43 -1.02314 0.00000 0.00011 0.00000 0.00011 -1.02303 D44 1.04001 0.00000 0.00008 0.00000 0.00008 1.04009 D45 1.02381 0.00000 0.00000 0.00000 0.00000 1.02381 D46 -3.12766 0.00000 0.00007 0.00000 0.00007 -3.12759 D47 -1.06451 0.00000 0.00004 0.00000 0.00004 -1.06447 D48 -0.02894 0.00000 0.00010 -0.00001 0.00009 -0.02885 D49 -3.13851 0.00000 -0.00001 -0.00002 -0.00003 -3.13853 D50 2.04328 0.00000 0.00012 -0.00001 0.00011 2.04339 D51 -1.06628 0.00000 0.00002 -0.00002 -0.00001 -1.06629 D52 -2.13125 0.00000 0.00017 -0.00001 0.00017 -2.13108 D53 1.04237 0.00000 0.00006 -0.00001 0.00005 1.04242 D54 1.00723 0.00000 -0.00023 0.00001 -0.00022 1.00701 D55 3.10369 0.00000 -0.00021 0.00001 -0.00020 3.10349 D56 -1.08896 0.00000 -0.00022 0.00001 -0.00021 -1.08916 D57 -1.13129 -0.00001 -0.00029 0.00001 -0.00028 -1.13158 D58 0.96518 -0.00001 -0.00028 0.00001 -0.00027 0.96491 D59 3.05571 -0.00001 -0.00028 0.00001 -0.00027 3.05544 D60 3.08525 0.00000 -0.00028 0.00001 -0.00027 3.08498 D61 -1.10147 0.00000 -0.00027 0.00002 -0.00025 -1.10172 D62 0.98906 0.00000 -0.00027 0.00002 -0.00026 0.98881 D63 2.37006 0.00000 -0.00040 0.00003 -0.00037 2.36969 D64 -0.78726 0.00000 -0.00024 0.00003 -0.00021 -0.78747 D65 -1.76427 0.00000 -0.00033 0.00002 -0.00030 -1.76457 D66 1.36160 0.00000 -0.00017 0.00003 -0.00014 1.36146 D67 0.30998 0.00000 -0.00035 0.00002 -0.00032 0.30966 D68 -2.84734 0.00000 -0.00019 0.00003 -0.00016 -2.84750 D69 -0.01463 0.00000 -0.00002 -0.00001 -0.00003 -0.01466 D70 3.13773 0.00000 -0.00008 0.00000 -0.00009 3.13764 D71 3.10438 0.00000 0.00006 0.00000 0.00005 3.10443 D72 -0.02645 0.00000 0.00000 0.00000 -0.00001 -0.02645 D73 2.83242 0.00000 -0.00040 0.00000 -0.00040 2.83202 D74 -0.30701 0.00000 -0.00036 0.00001 -0.00035 -0.30736 D75 -0.32044 0.00000 -0.00034 0.00000 -0.00034 -0.32077 D76 2.82332 0.00000 -0.00030 0.00000 -0.00029 2.82303 D77 3.13262 0.00000 -0.00005 0.00001 -0.00004 3.13258 D78 -0.02753 0.00000 -0.00004 0.00000 -0.00004 -0.02757 D79 -0.01113 0.00000 -0.00009 0.00001 -0.00009 -0.01121 D80 3.11191 0.00000 -0.00008 0.00000 -0.00009 3.11182 D81 -3.13628 0.00000 0.00007 0.00000 0.00007 -3.13621 D82 -0.00124 0.00000 0.00013 -0.00001 0.00012 -0.00112 D83 0.00743 0.00000 0.00011 0.00000 0.00012 0.00755 D84 -3.14071 0.00000 0.00017 0.00000 0.00017 -3.14055 D85 0.00729 0.00000 -0.00001 -0.00001 -0.00002 0.00727 D86 3.13921 0.00000 0.00000 -0.00001 -0.00001 3.13920 D87 -3.11600 0.00000 -0.00002 0.00000 -0.00002 -3.11602 D88 0.01592 0.00000 -0.00001 0.00000 -0.00001 0.01591 D89 3.13790 0.00000 0.00010 0.00000 0.00010 3.13799 D90 0.00032 0.00000 0.00009 0.00000 0.00009 0.00041 D91 0.00596 0.00000 0.00009 0.00000 0.00009 0.00605 D92 -3.13161 0.00000 0.00008 0.00000 0.00008 -3.13153 D93 -3.14153 0.00000 -0.00008 0.00001 -0.00007 3.14159 D94 0.00320 0.00000 -0.00006 0.00001 -0.00005 0.00315 D95 -0.00396 0.00000 -0.00007 0.00001 -0.00006 -0.00402 D96 3.14077 0.00000 -0.00005 0.00001 -0.00004 3.14073 D97 0.00002 0.00000 -0.00003 -0.00001 -0.00004 -0.00002 D98 -3.13500 0.00000 -0.00009 0.00000 -0.00009 -3.13509 D99 3.13847 0.00000 -0.00005 -0.00001 -0.00006 3.13841 D100 0.00345 0.00000 -0.00011 0.00000 -0.00011 0.00334 D101 -3.10955 0.00000 -0.00008 -0.00001 -0.00009 -3.10964 D102 0.02717 0.00000 0.00001 -0.00001 0.00000 0.02717 D103 0.00173 0.00000 0.00002 0.00000 0.00002 0.00175 D104 3.13846 0.00000 0.00011 0.00000 0.00011 3.13857 D105 -0.02221 0.00000 0.00004 0.00001 0.00005 -0.02216 D106 3.10861 0.00000 0.00008 0.00001 0.00009 3.10870 D107 -3.13273 0.00000 -0.00007 0.00001 -0.00006 -3.13279 D108 -0.00191 0.00000 -0.00002 0.00000 -0.00002 -0.00193 D109 3.13908 0.00000 0.00010 -0.00001 0.00009 3.13917 D110 -0.00045 0.00000 0.00002 0.00000 0.00002 -0.00042 D111 0.00239 0.00000 0.00001 0.00000 0.00000 0.00239 D112 -3.13714 0.00000 -0.00007 0.00000 -0.00007 -3.13721 D113 -3.14029 0.00000 -0.00014 0.00000 -0.00013 -3.14042 D114 0.00067 0.00000 -0.00005 0.00001 -0.00004 0.00062 D115 -0.00077 0.00000 -0.00006 0.00000 -0.00006 -0.00083 D116 3.14019 0.00000 0.00003 0.00000 0.00003 3.14021 D117 0.00063 0.00000 0.00006 0.00000 0.00006 0.00069 D118 3.14110 0.00000 0.00006 0.00000 0.00006 3.14117 D119 -3.14032 0.00000 -0.00003 -0.00001 -0.00003 -3.14036 D120 0.00015 0.00000 -0.00003 0.00000 -0.00003 0.00012 D121 3.13174 0.00000 0.00003 -0.00001 0.00002 3.13176 D122 0.00074 0.00000 -0.00002 0.00000 -0.00002 0.00072 D123 -0.00876 0.00000 0.00003 -0.00001 0.00002 -0.00874 D124 -3.13976 0.00000 -0.00002 0.00000 -0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002024 0.000006 NO RMS Displacement 0.000347 0.000004 NO Predicted change in Energy=-2.229419D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992922 7.927585 6.677141 2 9 0 -2.007201 10.812290 2.835670 3 9 0 2.411850 9.469720 -0.000255 4 8 0 1.072956 8.393431 4.470997 5 7 0 1.117319 11.169501 5.084538 6 7 0 2.151607 10.906292 5.915101 7 7 0 2.700051 12.550364 4.462666 8 7 0 -0.511374 7.358185 6.486182 9 7 0 3.789824 4.282133 11.978704 10 6 0 3.071559 11.758895 5.503644 11 6 0 1.464477 12.144974 4.227347 12 6 0 -0.104903 10.396093 5.145252 13 6 0 -0.064530 9.169005 4.193332 14 6 0 -1.365216 8.319386 4.372083 15 6 0 -1.373739 7.104184 3.433458 16 6 0 -1.499370 7.859245 5.800280 17 6 0 -2.209271 7.235616 8.040466 18 6 0 -0.890940 7.007115 7.765286 19 6 0 2.997902 4.744463 11.268512 20 6 0 0.109706 6.429055 8.681381 21 6 0 -0.108406 6.398506 10.064196 22 6 0 0.832825 5.843718 10.916361 23 6 0 2.017561 5.316352 10.389663 24 6 0 2.251360 5.349141 9.010586 25 6 0 1.300672 5.902764 8.167360 26 6 0 0.062339 9.652425 2.751269 27 6 0 1.187863 9.325585 1.997015 28 6 0 1.313093 9.799864 0.701460 29 6 0 0.352720 10.600435 0.105761 30 6 0 -0.775821 10.932664 0.846855 31 6 0 -0.899437 10.457769 2.141266 32 1 0 4.042540 11.816133 5.974942 33 1 0 0.795249 12.524358 3.468642 34 1 0 0.904871 7.946705 5.320325 35 1 0 -2.219844 8.956951 4.135782 36 1 0 -2.757784 7.021980 8.945680 37 1 0 -1.011615 6.825582 10.485788 38 1 0 0.658224 5.825543 11.985913 39 1 0 3.170122 4.940713 8.605520 40 1 0 1.475524 5.924474 7.098213 41 1 0 1.961224 8.705612 2.430004 42 1 0 0.485196 10.954015 -0.909458 43 1 0 -1.559193 11.555916 0.432594 44 1 0 -0.946157 11.045198 4.900578 45 1 0 -0.210416 10.061371 6.177538 46 1 0 -0.494517 6.482334 3.614567 47 1 0 -2.270306 6.502766 3.599870 48 1 0 -1.365040 7.426601 2.389886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904087 0.000000 3 F 8.727964 5.419684 0.000000 4 O 4.649242 4.244118 4.789899 0.000000 5 N 5.471790 3.866217 5.515450 2.843408 0.000000 6 N 5.993295 5.175656 6.092857 3.092474 1.352355 7 N 7.660544 5.275058 5.430570 4.464035 2.190559 8 N 2.553187 5.243527 7.421434 2.764562 4.375314 9 N 9.348879 12.642924 13.126513 8.980524 10.104833 10 C 7.268697 5.814459 5.997369 4.048101 2.083767 11 C 6.607289 3.970561 5.091867 3.779779 1.344189 12 C 4.096446 3.020948 5.802452 2.419220 1.447644 13 C 4.035581 2.884025 4.879453 1.404453 2.488574 14 C 2.848900 2.997878 5.891251 2.441301 3.846261 15 C 3.717691 3.809025 5.631770 2.953805 5.045616 16 C 1.733278 4.215125 7.178961 2.944352 4.279853 17 C 1.718018 6.318491 9.539349 4.985445 5.939627 18 C 2.539617 6.326650 8.790704 4.078124 5.342749 19 C 8.191638 11.531799 12.233422 7.951515 9.113684 20 C 3.986085 7.606994 9.482421 4.744886 6.035261 21 C 4.704323 8.679775 10.820223 6.054685 7.004412 22 C 6.078637 9.902020 11.610930 6.935517 7.902851 23 C 6.760643 10.171865 11.196263 6.737306 7.950731 24 C 6.292522 9.279596 9.909600 5.591439 7.111714 25 C 4.975500 7.966955 8.981527 4.463000 6.105401 26 C 5.265184 2.373901 3.622771 2.358788 2.976348 27 C 6.429382 3.622440 2.346914 2.646263 3.596916 28 C 7.599735 4.074827 1.344866 4.030526 4.596261 29 C 7.843499 3.614763 2.351547 4.944178 5.069188 30 C 6.923747 2.342258 3.608192 4.795841 4.647369 31 C 5.599882 1.354630 4.065338 3.685034 3.638230 32 H 8.069177 6.889273 6.623275 4.774429 3.125359 33 H 6.765725 3.344481 4.896678 4.259859 2.133188 34 H 4.127240 4.781761 5.735776 0.974255 3.238385 35 H 2.848816 2.275476 6.230756 3.357448 4.114872 36 H 2.453911 7.229249 10.618206 6.047994 6.864894 37 H 4.432356 8.683854 11.343221 6.556011 7.250896 38 H 6.777352 10.756350 12.650037 7.952358 8.740573 39 H 7.114996 9.724775 9.754293 5.780453 7.443730 40 H 4.914954 7.361344 7.989601 3.627681 5.629699 41 H 6.571687 4.511214 2.587099 2.247695 3.718800 42 H 8.877672 4.500901 2.596493 5.987600 6.031087 43 H 7.363065 2.555087 4.506523 5.765260 5.380857 44 H 4.130973 2.333218 6.146259 3.360539 2.075386 45 H 3.541890 3.867867 6.737318 2.709492 2.045845 46 H 4.208342 4.652248 5.517099 2.615862 5.169948 47 H 3.467259 4.384657 6.609561 3.938385 5.954717 48 H 4.613192 3.474764 4.914469 3.348075 5.237610 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472881 6.431687 0.000000 9 N 9.128556 11.226847 7.624317 0.000000 10 C 1.320053 1.359439 5.759256 9.916869 0.000000 11 C 2.203405 1.321499 5.649750 11.283397 2.088229 12 C 2.438197 3.602024 3.345474 9.962202 3.474993 13 C 3.300594 4.375962 2.955655 9.967426 4.273113 14 C 4.630446 5.868201 2.474342 10.036660 5.726746 15 C 5.748273 6.878656 3.182344 10.375336 6.761114 16 C 4.756818 6.436688 1.302942 8.885056 6.015700 17 C 6.083445 8.071471 2.305142 7.760279 7.401532 18 C 5.280517 7.384452 1.379648 6.862068 6.587551 19 C 8.206301 10.360519 6.482071 1.159855 9.079724 20 C 5.645114 7.872602 2.463315 5.387475 6.875883 21 C 6.530144 8.781226 3.726332 4.831209 7.722990 22 C 7.237502 9.492935 4.871033 3.508699 8.324587 23 C 7.161501 9.376887 5.079543 2.595300 8.154167 24 C 6.361910 8.528922 4.247537 3.509289 7.352299 25 C 5.552662 7.737804 2.868470 4.832046 6.672757 26 C 3.993377 4.276033 4.420663 11.308393 4.590009 27 C 4.333456 4.331899 5.187552 11.482192 4.665378 28 C 5.395308 4.861643 6.538615 12.796711 5.476401 29 C 6.089169 5.319287 7.208926 13.881694 6.153962 30 C 5.853004 5.269984 6.681979 13.747464 6.096775 31 C 4.873590 4.766988 5.351290 12.526087 5.363517 32 H 2.099290 2.151360 6.393184 9.636918 1.080835 33 H 3.231564 2.148728 6.123901 12.219776 3.147817 34 H 3.266078 5.015169 1.926481 8.129334 4.388727 35 H 5.106417 6.101216 3.316520 10.930758 6.141732 36 H 6.955172 8.969304 3.347913 7.718625 8.262397 37 H 6.895603 9.100966 4.065803 5.634870 8.113670 38 H 8.055989 10.295218 5.827863 3.491287 9.113104 39 H 6.622980 8.677039 4.887656 3.492296 7.491259 40 H 5.164819 7.235192 2.525446 5.645570 6.255433 41 H 4.126154 4.411315 4.937801 10.681228 4.472431 42 H 7.025227 6.026080 8.283636 14.884196 6.961679 43 H 6.652062 5.947401 7.440752 14.657168 6.870270 44 H 3.262620 3.968895 4.036984 10.875129 4.124935 45 H 2.522284 4.196033 2.737344 9.113453 3.755939 46 H 5.644983 6.909814 3.002261 9.651697 6.642861 47 H 6.656174 7.875424 3.486600 10.576448 7.732189 48 H 6.074718 6.861074 4.184861 11.331626 6.938851 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345955 1.553553 0.000000 14 C 4.760591 2.549292 1.563837 0.000000 15 C 5.839117 3.921333 2.560258 1.535515 0.000000 16 C 5.442975 2.968029 2.521214 1.506478 2.487519 17 C 7.220672 4.774856 4.810234 3.917145 4.684007 18 C 6.668028 4.355181 4.256240 3.668899 4.359731 19 C 10.329422 8.891717 8.888939 8.909412 9.277263 20 C 7.371943 5.318613 5.261203 4.931409 5.495189 21 C 8.340543 6.338511 6.491890 6.137549 6.787175 22 C 9.211282 7.410070 7.553932 7.334023 7.902628 23 C 9.214668 7.603450 7.587657 7.528125 7.942673 24 C 8.347568 6.779712 6.569676 6.589210 6.879381 25 C 7.383476 5.594531 5.322124 5.229833 5.568278 26 C 3.218322 2.512403 1.526216 2.538098 3.003537 27 C 3.605531 3.567721 2.533144 3.629270 3.682363 28 C 4.237256 4.702499 3.806442 4.778978 4.685037 29 C 4.539722 5.064350 4.351014 5.133808 5.126207 30 C 4.232772 4.383408 3.849070 4.427622 4.658892 31 C 3.575819 3.107897 2.562998 3.125088 3.625086 32 H 3.131874 4.461634 5.200908 6.636281 7.615621 33 H 1.080478 2.854962 3.538756 4.813066 5.838153 34 H 4.374153 2.655145 1.924543 2.488242 3.076065 35 H 4.872996 2.750116 2.166485 1.092115 2.154506 36 H 8.144644 5.732859 5.869254 4.953817 5.683919 37 H 8.578755 6.487834 6.781121 6.303481 7.067115 38 H 10.038954 8.262380 8.510313 8.263412 8.883034 39 H 8.601105 7.242956 6.914393 7.064469 7.216475 40 H 6.851031 5.129053 4.619208 4.608384 4.789620 41 H 3.912341 3.807779 2.725388 3.871181 3.833206 42 H 5.363221 6.108929 5.433868 6.185464 6.094075 43 H 4.887711 5.066488 4.698352 5.102188 5.371916 44 H 2.733844 1.090372 2.190334 2.808018 4.226920 45 H 3.309066 1.090315 2.180522 2.761837 4.198601 46 H 6.023176 4.220463 2.781736 2.169495 1.092031 47 H 6.795354 4.715418 3.510907 2.171545 1.092350 48 H 5.800471 4.242390 2.824838 2.173975 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734913 6.613681 5.702217 0.000000 20 C 3.596569 2.537512 1.474678 4.227621 0.000000 21 C 4.716939 3.034777 2.503548 3.719595 1.400245 22 C 5.972919 4.411632 3.775464 2.453555 2.420879 23 C 6.316449 5.202731 4.266780 1.435445 2.792175 24 C 5.538471 4.939347 3.764797 2.453812 2.421006 25 C 4.155853 3.756634 2.486849 3.720134 1.399856 26 C 3.866640 6.243139 5.748632 10.259096 6.749710 27 C 4.882234 7.240981 6.555126 10.498742 7.364309 28 C 6.137909 8.534837 7.909163 11.834621 8.745835 29 C 6.585735 8.991404 8.551430 12.880078 9.539429 30 C 5.874168 8.214073 7.955368 12.694320 9.080002 31 C 4.527762 6.848248 6.598234 11.451539 7.747387 32 H 6.811772 8.020765 7.118371 8.895037 7.198097 33 H 5.697815 7.609173 7.193355 11.234609 8.049555 34 H 2.453239 4.195557 3.175784 7.072204 3.772565 35 H 2.120046 4.267278 4.329104 9.790085 5.699081 36 H 3.489722 1.079777 2.208768 6.611396 2.940054 37 H 4.822898 2.753562 2.729221 4.584751 2.161130 38 H 6.859534 5.077143 4.648625 2.675349 3.403679 39 H 6.179915 5.875691 4.633383 2.675762 3.403978 40 H 3.778620 4.023016 2.686495 4.593632 2.150925 41 H 4.904163 7.143613 6.283706 9.740874 6.905834 42 H 7.650927 10.059214 9.629276 13.898747 10.611335 43 H 6.517746 8.773102 8.654855 13.586027 9.854562 44 H 3.356457 5.095809 4.951335 9.788026 6.059545 45 H 2.579357 3.930752 3.508922 8.029995 4.423281 46 H 2.771815 4.805872 4.202501 8.590696 5.102992 47 H 2.697440 4.501077 4.416754 9.468565 5.611742 48 H 3.440351 5.716490 5.412547 10.249835 6.538568 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407638 1.399687 0.000000 24 C 2.789222 2.426691 1.399139 0.000000 25 C 2.414383 2.789152 2.407579 1.386123 0.000000 26 C 8.006001 9.042600 8.998304 7.905005 6.702796 27 C 8.679143 9.581450 9.338034 8.132239 7.057024 28 C 10.062342 10.964760 10.698571 9.472637 8.421830 29 C 10.818469 11.820572 11.681261 10.510796 9.378492 30 C 10.293853 11.396493 11.419769 10.343406 9.121487 31 C 8.937347 10.064417 10.147861 9.122124 7.867805 32 H 7.956320 8.389853 8.114028 7.365150 6.876952 33 H 9.046767 10.005043 10.067270 9.182437 8.135042 34 H 5.091951 5.978575 5.818507 4.709395 3.527033 35 H 6.793372 8.061467 8.385737 7.534698 6.162444 36 H 2.942618 4.261966 5.272397 5.281489 4.281295 37 H 1.084399 2.133403 3.385694 3.873385 3.401966 38 H 2.146859 1.083862 2.157565 3.408462 3.872989 39 H 3.873196 3.408572 2.157005 1.083981 2.147643 40 H 3.395673 3.872704 3.390760 2.142451 1.083568 41 H 8.239356 9.026736 8.651383 7.392843 6.419466 42 H 11.896474 12.887434 12.720122 11.530013 10.419633 43 H 11.021407 12.176219 12.282855 11.252835 9.998178 44 H 6.996894 8.149221 8.469554 7.717599 6.493437 45 H 5.341637 6.429104 6.724661 6.024251 4.851472 46 H 6.461720 7.448883 7.319287 6.159625 4.928137 47 H 6.817052 7.974635 8.117553 7.145079 5.828710 48 H 7.844179 8.946334 8.938208 7.824823 6.542729 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405794 1.385311 0.000000 29 C 2.825200 2.428899 1.384950 0.000000 30 C 2.443014 2.785970 2.380743 1.390396 0.000000 31 C 1.394882 2.378964 2.720509 2.394061 1.384307 32 H 5.560188 5.493260 6.270951 7.038464 7.091854 33 H 3.049554 3.542877 3.917694 3.899523 3.446088 34 H 3.196778 3.609125 4.993472 5.876974 5.634945 35 H 2.758427 4.040134 4.998672 5.055709 4.099474 36 H 7.296785 8.316170 9.604991 10.031189 9.209376 37 H 8.304649 9.118497 10.487311 11.129056 10.480112 38 H 10.013928 10.597589 11.981776 12.807456 12.337657 39 H 8.132085 8.174888 9.462245 10.593211 10.567442 40 H 5.898359 6.137796 7.480875 8.486442 8.320457 41 H 2.146027 1.081634 2.146003 3.402903 3.867498 42 H 3.908179 3.404865 2.147681 1.083161 2.162234 43 H 3.410117 3.868864 3.377282 2.162215 1.083386 44 H 2.752528 3.992717 4.928251 4.987501 4.058861 45 H 3.461351 4.469155 5.690071 6.121617 5.430932 46 H 3.332394 3.678444 4.770708 5.476156 5.248314 47 H 4.010200 4.743035 5.666779 5.989987 5.425548 48 H 2.668764 3.205901 3.956711 4.270966 3.875642 31 32 33 34 35 31 C 0.000000 32 H 6.400419 0.000000 33 H 2.984071 4.162694 0.000000 34 H 4.434792 5.024536 4.939195 0.000000 35 H 2.823831 7.125650 4.718290 3.491072 0.000000 36 H 7.845900 8.834795 8.538042 5.235777 5.212352 37 H 9.101451 8.414144 9.218522 5.622441 6.806256 38 H 10.990946 9.136331 10.836827 6.999302 8.928244 39 H 9.422621 7.412992 9.462516 4.995984 8.072203 40 H 7.124783 6.524029 7.562740 2.752445 5.623848 41 H 3.367017 5.154978 4.125662 3.169507 4.522630 42 H 3.386796 7.796980 4.661531 6.930384 6.062998 43 H 2.135595 7.884462 3.962179 6.556518 4.572164 44 H 2.821535 5.160978 2.696452 3.633613 2.562805 45 H 4.113803 4.605200 3.796813 2.539781 3.070230 46 H 4.258950 7.389564 6.179874 2.648071 3.061397 47 H 4.432702 8.586318 6.758285 3.889302 2.512523 48 H 3.076780 7.833424 5.640717 3.743057 2.474028 36 37 38 39 40 36 H 0.000000 37 H 2.336580 0.000000 38 H 4.726900 2.457401 0.000000 39 H 6.291856 4.957325 4.303442 0.000000 40 H 4.747479 4.298083 4.956549 2.472129 0.000000 41 H 8.219349 8.790218 10.065188 7.333000 5.455530 42 H 11.095114 12.212126 13.878824 11.571665 9.507883 43 H 9.719353 11.123965 13.085614 11.529269 9.238676 44 H 5.985911 7.000286 8.945435 8.242274 6.075850 45 H 4.836279 5.447317 7.241131 6.598808 4.561135 46 H 5.816732 6.899195 8.475826 6.380892 4.040800 47 H 5.393043 7.007452 8.908459 7.556110 5.157914 48 H 6.714305 8.125869 9.936836 8.085879 5.700310 41 42 43 44 45 41 H 0.000000 42 H 4.287887 0.000000 43 H 4.950476 2.518514 0.000000 44 H 4.475518 5.984447 4.538670 0.000000 45 H 4.538515 7.176782 6.087467 1.771965 0.000000 46 H 3.518070 6.436036 6.082739 4.762093 4.411240 47 H 4.911920 6.909445 6.005967 4.907025 4.852957 48 H 3.563918 5.172204 4.573831 4.424170 4.756204 46 47 48 46 H 0.000000 47 H 1.775968 0.000000 48 H 1.774625 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319167 0.0729746 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4815655208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4391093582 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000026 0.000113 -0.000153 Rot= 1.000000 -0.000005 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3636. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3670 3559. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3636. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 3042 2472. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000099 0.000001996 0.000000618 2 9 0.000000160 0.000001572 0.000001333 3 9 -0.000002461 -0.000000566 -0.000000379 4 8 -0.000000799 -0.000000662 0.000000038 5 7 0.000002175 -0.000000159 0.000001131 6 7 0.000001203 -0.000000280 -0.000000819 7 7 0.000001865 -0.000001535 -0.000000741 8 7 0.000000449 0.000000644 0.000000980 9 7 0.000000086 -0.000003117 -0.000001927 10 6 0.000001207 -0.000002701 -0.000000400 11 6 0.000002469 -0.000000156 -0.000000650 12 6 0.000001034 0.000001220 -0.000000271 13 6 0.000001754 -0.000000020 -0.000000359 14 6 -0.000000680 0.000000575 0.000001327 15 6 -0.000001075 0.000001129 -0.000000446 16 6 -0.000002326 0.000002208 0.000000927 17 6 0.000000403 0.000001505 0.000000590 18 6 0.000000079 -0.000000431 -0.000000234 19 6 -0.000001412 -0.000001939 -0.000002670 20 6 0.000000640 -0.000000456 -0.000000014 21 6 0.000000939 -0.000000028 0.000000622 22 6 0.000002122 -0.000002003 -0.000001254 23 6 -0.000000635 -0.000001485 -0.000000651 24 6 -0.000001048 -0.000001480 -0.000000433 25 6 -0.000000029 -0.000001971 -0.000000590 26 6 -0.000001592 0.000000781 -0.000000645 27 6 -0.000000732 0.000000203 -0.000001119 28 6 -0.000000016 0.000000245 0.000000387 29 6 -0.000001774 0.000000186 0.000000524 30 6 0.000000009 0.000001418 -0.000000100 31 6 0.000000966 0.000001153 0.000001731 32 1 0.000002158 -0.000002222 -0.000000852 33 1 0.000001429 0.000000094 0.000000805 34 1 -0.000000476 -0.000000590 0.000000289 35 1 -0.000000261 0.000002096 0.000001059 36 1 0.000000253 0.000001354 0.000001520 37 1 0.000000356 0.000000315 0.000000302 38 1 0.000000692 -0.000001183 -0.000000547 39 1 -0.000000996 -0.000002009 -0.000001812 40 1 -0.000000930 -0.000000978 -0.000000860 41 1 -0.000001140 -0.000000548 -0.000000888 42 1 -0.000000874 0.000001071 0.000000365 43 1 0.000000044 0.000002224 0.000000863 44 1 0.000001836 0.000000770 0.000001188 45 1 0.000001168 -0.000000224 0.000000852 46 1 -0.000002175 0.000000716 0.000000039 47 1 -0.000002136 0.000001820 0.000000858 48 1 -0.000002030 0.000001449 0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003117 RMS 0.000001217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001638 RMS 0.000000373 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 DE= -2.22D-08 DEPred=-2.23D-08 R= 9.95D-01 Trust test= 9.95D-01 RLast= 1.48D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00007 0.00224 0.00313 0.00396 0.00424 Eigenvalues --- 0.00571 0.00763 0.00824 0.01289 0.01318 Eigenvalues --- 0.01365 0.01531 0.01620 0.01735 0.01779 Eigenvalues --- 0.01879 0.01942 0.02007 0.02019 0.02085 Eigenvalues --- 0.02159 0.02180 0.02184 0.02208 0.02260 Eigenvalues --- 0.02365 0.02432 0.02610 0.02670 0.02748 Eigenvalues --- 0.03045 0.03346 0.03639 0.03916 0.04239 Eigenvalues --- 0.04499 0.04643 0.04889 0.04970 0.05345 Eigenvalues --- 0.05419 0.05575 0.06311 0.06382 0.06625 Eigenvalues --- 0.07519 0.08060 0.08596 0.08674 0.10417 Eigenvalues --- 0.11080 0.11209 0.12734 0.13077 0.13633 Eigenvalues --- 0.14005 0.14422 0.14469 0.14626 0.14957 Eigenvalues --- 0.15375 0.15571 0.15832 0.15904 0.15970 Eigenvalues --- 0.16696 0.17099 0.17664 0.17832 0.18854 Eigenvalues --- 0.19638 0.20069 0.20571 0.21131 0.21546 Eigenvalues --- 0.22050 0.22260 0.22528 0.22665 0.23374 Eigenvalues --- 0.23924 0.24312 0.24477 0.25625 0.26065 Eigenvalues --- 0.26542 0.28320 0.28907 0.29117 0.30581 Eigenvalues --- 0.30824 0.31823 0.32521 0.32562 0.32905 Eigenvalues --- 0.33854 0.33956 0.34411 0.34434 0.34729 Eigenvalues --- 0.35014 0.35112 0.35374 0.35487 0.35537 Eigenvalues --- 0.35601 0.35665 0.35832 0.36263 0.36504 Eigenvalues --- 0.36654 0.37259 0.38021 0.38264 0.39729 Eigenvalues --- 0.40459 0.41241 0.41898 0.42454 0.43107 Eigenvalues --- 0.43245 0.45097 0.45401 0.45792 0.46369 Eigenvalues --- 0.47414 0.47953 0.48360 0.48959 0.49617 Eigenvalues --- 0.50589 0.50805 0.51722 0.52612 0.58295 Eigenvalues --- 0.59483 0.64071 1.25069 Eigenvalue 1 is 7.33D-05 Eigenvector: D75 D76 D73 D74 D63 1 0.32556 0.31757 0.27373 0.26574 -0.20295 D67 D65 D6 D54 D55 1 -0.20082 -0.18829 0.15895 0.15689 0.14771 En-DIIS/RFO-DIIS IScMMF= 0 using points: 237 236 235 234 233 RFO step: Lambda=-7.06609778D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.11405 0.00571 1.12670 -0.03877 -0.20769 Iteration 1 RMS(Cart)= 0.00006420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00001 0.00000 3.27542 R2 3.24658 0.00000 0.00000 0.00001 0.00001 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 -0.00001 2.54142 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00001 0.00001 2.54016 R9 2.73565 0.00000 0.00000 0.00001 0.00001 2.73566 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46220 0.00000 0.00000 -0.00001 -0.00001 2.46220 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 -0.00001 -0.00001 2.04180 R18 2.93579 0.00000 0.00000 0.00002 0.00002 2.93582 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 -0.00001 -0.00001 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00001 0.00001 2.58136 R30 2.04048 0.00000 0.00000 0.00001 0.00001 2.04049 R31 2.78674 0.00000 0.00000 0.00001 0.00001 2.78675 R32 2.71260 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00001 0.00001 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64534 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00001 0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 -0.00001 2.64398 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04842 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63379 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00001 0.00001 1.86068 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11293 A5 2.25557 0.00000 0.00000 0.00001 0.00001 2.25558 A6 1.78836 0.00000 0.00000 0.00001 0.00000 1.78837 A7 1.78571 0.00000 0.00000 0.00001 0.00001 1.78572 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00895 0.00000 0.00000 -0.00001 0.00000 2.00894 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00001 0.00001 2.15146 A12 1.92894 0.00000 0.00000 -0.00001 -0.00001 1.92893 A13 2.14437 0.00000 0.00000 0.00000 -0.00001 2.14436 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00001 0.00000 0.00001 1.95450 A16 1.90068 0.00000 0.00000 0.00000 -0.00001 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00001 1.93132 A19 1.91788 0.00000 -0.00001 0.00000 -0.00001 1.91787 A20 1.89710 0.00000 0.00000 -0.00001 -0.00001 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92945 0.00000 0.00000 0.00001 0.00001 1.92945 A23 1.86961 0.00000 0.00001 0.00000 0.00001 1.86962 A24 1.91503 0.00000 -0.00001 0.00000 0.00000 1.91502 A25 1.90808 0.00000 0.00000 0.00000 0.00001 1.90809 A26 1.92754 0.00000 0.00000 -0.00001 -0.00001 1.92752 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 -0.00001 -0.00001 1.92662 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00001 0.00001 1.90224 A32 1.88994 0.00000 0.00000 -0.00001 -0.00001 1.88993 A33 1.92283 0.00000 0.00000 -0.00001 -0.00001 1.92282 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92876 0.00000 0.00000 -0.00001 -0.00001 1.92876 A36 1.89868 0.00000 0.00000 0.00001 0.00001 1.89868 A37 1.89666 0.00000 0.00000 0.00000 0.00001 1.89667 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14635 0.00000 0.00000 -0.00001 -0.00001 2.14634 A41 2.15197 0.00000 0.00000 0.00001 0.00001 2.15198 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92594 A43 2.10974 0.00000 0.00000 0.00001 0.00001 2.10976 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 0.00000 0.00001 0.00001 1.99296 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 -0.00001 -0.00001 2.20843 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07939 0.00000 0.00000 0.00001 0.00001 2.07940 A51 2.10631 0.00000 0.00000 -0.00001 -0.00001 2.10630 A52 2.10028 0.00000 0.00000 0.00000 -0.00001 2.10027 A53 2.07645 0.00000 0.00000 0.00001 0.00001 2.07646 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 -0.00001 -0.00001 2.09184 A58 2.09288 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09845 0.00000 0.00000 0.00001 0.00001 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08789 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10632 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09158 0.00000 0.00000 0.00001 0.00001 2.09159 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00001 0.00001 2.13977 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 -0.00001 -0.00001 2.10130 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10252 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 -0.00001 2.11829 A80 2.08326 0.00000 0.00000 0.00001 0.00001 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14148 0.00000 0.00000 0.00002 0.00002 3.14150 A85 3.14191 0.00000 0.00000 0.00000 0.00000 3.14191 D1 0.00025 0.00000 0.00000 0.00001 0.00001 0.00026 D2 3.12764 0.00000 -0.00001 -0.00001 -0.00001 3.12762 D3 0.00807 0.00000 0.00000 -0.00001 -0.00001 0.00806 D4 -3.11308 0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.26404 0.00000 0.00001 -0.00004 -0.00003 1.26401 D6 -0.84944 0.00000 0.00002 -0.00005 -0.00003 -0.84947 D7 -2.95045 0.00000 0.00002 -0.00004 -0.00002 -2.95047 D8 0.00509 0.00000 0.00000 0.00001 0.00002 0.00511 D9 3.08665 0.00000 0.00000 0.00001 0.00001 3.08666 D10 -0.00611 0.00000 0.00000 -0.00003 -0.00003 -0.00614 D11 -3.14020 0.00000 0.00001 0.00002 0.00003 -3.14017 D12 -3.08130 0.00000 0.00001 -0.00003 -0.00003 -3.08132 D13 0.06779 0.00000 0.00002 0.00002 0.00004 0.06783 D14 -1.58283 0.00000 -0.00001 0.00000 -0.00001 -1.58284 D15 2.55873 0.00000 -0.00002 0.00000 -0.00002 2.55870 D16 0.51500 0.00000 -0.00002 0.00001 -0.00001 0.51499 D17 1.48572 0.00000 -0.00002 0.00000 -0.00002 1.48570 D18 -0.65591 0.00000 -0.00003 0.00000 -0.00003 -0.65593 D19 -2.69963 0.00000 -0.00002 0.00001 -0.00002 -2.69964 D20 -0.00262 0.00000 0.00000 0.00001 0.00001 -0.00261 D21 3.13200 0.00000 -0.00001 0.00001 0.00001 3.13201 D22 -0.00087 0.00000 0.00000 -0.00003 -0.00003 -0.00089 D23 -3.13536 0.00000 0.00000 -0.00003 -0.00002 -3.13538 D24 0.00414 0.00000 0.00000 0.00003 0.00003 0.00417 D25 3.13789 0.00000 -0.00001 -0.00002 -0.00003 3.13785 D26 -0.00852 0.00000 0.00001 -0.00002 -0.00001 -0.00854 D27 -3.13586 0.00000 0.00001 0.00000 0.00002 -3.13584 D28 0.01516 0.00000 -0.00001 0.00001 0.00000 0.01516 D29 -3.13630 0.00000 -0.00001 0.00000 -0.00001 -3.13631 D30 0.95242 0.00000 0.00003 0.00001 0.00004 0.95246 D31 3.07458 0.00000 0.00002 0.00002 0.00004 3.07462 D32 -1.09229 0.00000 0.00002 0.00001 0.00003 -1.09227 D33 3.07656 0.00000 0.00003 0.00001 0.00004 3.07660 D34 -1.08447 0.00000 0.00003 0.00002 0.00005 -1.08442 D35 1.03184 0.00000 0.00002 0.00001 0.00003 1.03187 D36 -1.11147 0.00000 0.00003 0.00001 0.00004 -1.11143 D37 1.01069 0.00000 0.00003 0.00001 0.00004 1.01073 D38 3.12700 0.00000 0.00002 0.00001 0.00003 3.12703 D39 -1.04221 0.00000 0.00000 0.00001 0.00000 -1.04221 D40 1.08957 0.00000 0.00000 0.00000 0.00000 1.08957 D41 -3.13049 0.00000 0.00000 -0.00001 -0.00001 -3.13050 D42 3.12837 0.00000 0.00000 0.00000 0.00000 3.12837 D43 -1.02303 0.00000 0.00000 0.00000 0.00000 -1.02303 D44 1.04009 0.00000 0.00000 -0.00001 -0.00001 1.04008 D45 1.02381 0.00000 0.00000 0.00000 0.00001 1.02381 D46 -3.12759 0.00000 0.00001 0.00000 0.00000 -3.12759 D47 -1.06447 0.00000 0.00000 -0.00001 -0.00001 -1.06448 D48 -0.02885 0.00000 0.00001 0.00004 0.00005 -0.02880 D49 -3.13853 0.00000 0.00002 0.00000 0.00002 -3.13852 D50 2.04339 0.00000 0.00002 0.00004 0.00005 2.04344 D51 -1.06629 0.00000 0.00002 0.00000 0.00002 -1.06627 D52 -2.13108 0.00000 0.00001 0.00004 0.00004 -2.13104 D53 1.04242 0.00000 0.00002 0.00000 0.00001 1.04244 D54 1.00701 0.00000 -0.00001 -0.00005 -0.00005 1.00696 D55 3.10349 0.00000 -0.00001 -0.00004 -0.00005 3.10344 D56 -1.08916 0.00000 -0.00001 -0.00004 -0.00005 -1.08921 D57 -1.13158 0.00000 -0.00001 -0.00003 -0.00004 -1.13162 D58 0.96491 0.00000 -0.00001 -0.00003 -0.00004 0.96486 D59 3.05544 0.00000 -0.00001 -0.00003 -0.00004 3.05540 D60 3.08498 0.00000 -0.00001 -0.00003 -0.00004 3.08494 D61 -1.10172 0.00000 -0.00001 -0.00003 -0.00004 -1.10176 D62 0.98881 0.00000 -0.00001 -0.00002 -0.00004 0.98877 D63 2.36969 0.00000 -0.00002 0.00008 0.00006 2.36975 D64 -0.78747 0.00000 -0.00003 0.00006 0.00003 -0.78744 D65 -1.76457 0.00000 -0.00002 0.00008 0.00006 -1.76451 D66 1.36146 0.00000 -0.00003 0.00005 0.00003 1.36148 D67 0.30966 0.00000 -0.00002 0.00008 0.00006 0.30972 D68 -2.84750 0.00000 -0.00002 0.00005 0.00003 -2.84747 D69 -0.01466 0.00000 0.00001 0.00000 0.00001 -0.01466 D70 3.13764 0.00000 0.00001 0.00001 0.00002 3.13766 D71 3.10443 0.00000 0.00001 -0.00001 -0.00001 3.10442 D72 -0.02645 0.00000 0.00000 0.00000 0.00001 -0.02645 D73 2.83202 0.00000 0.00000 -0.00011 -0.00011 2.83190 D74 -0.30736 0.00000 -0.00001 -0.00010 -0.00011 -0.30748 D75 -0.32077 0.00000 0.00000 -0.00013 -0.00013 -0.32090 D76 2.82303 0.00000 -0.00001 -0.00012 -0.00013 2.82290 D77 3.13258 0.00000 -0.00001 0.00001 0.00000 3.13258 D78 -0.02757 0.00000 0.00000 0.00000 0.00000 -0.02757 D79 -0.01121 0.00000 0.00000 0.00001 0.00000 -0.01121 D80 3.11182 0.00000 0.00000 0.00000 0.00000 3.11183 D81 -3.13621 0.00000 0.00000 -0.00002 -0.00002 -3.13623 D82 -0.00112 0.00000 0.00001 -0.00001 0.00000 -0.00112 D83 0.00755 0.00000 0.00000 -0.00002 -0.00002 0.00753 D84 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14054 D85 0.00727 0.00000 0.00001 0.00001 0.00002 0.00729 D86 3.13920 0.00000 0.00001 0.00000 0.00001 3.13921 D87 -3.11602 0.00000 0.00000 0.00002 0.00002 -3.11600 D88 0.01591 0.00000 0.00000 0.00001 0.00001 0.01592 D89 3.13799 0.00000 0.00000 -0.00001 -0.00001 3.13798 D90 0.00041 0.00000 0.00000 -0.00002 -0.00002 0.00039 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D92 -3.13153 0.00000 0.00000 -0.00001 -0.00001 -3.13154 D93 3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14158 D94 0.00315 0.00000 -0.00001 0.00000 0.00000 0.00315 D95 -0.00402 0.00000 0.00000 0.00001 0.00000 -0.00402 D96 3.14073 0.00000 -0.00001 0.00001 0.00001 3.14073 D97 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 D98 -3.13509 0.00000 0.00000 -0.00001 -0.00001 -3.13509 D99 3.13841 0.00000 0.00001 0.00001 0.00001 3.13842 D100 0.00334 0.00000 0.00000 -0.00001 -0.00001 0.00333 D101 -3.10964 0.00000 0.00000 -0.00003 -0.00002 -3.10967 D102 0.02717 0.00000 0.00001 -0.00003 -0.00002 0.02715 D103 0.00175 0.00000 0.00000 0.00001 0.00001 0.00176 D104 3.13857 0.00000 0.00000 0.00001 0.00000 3.13857 D105 -0.02216 0.00000 -0.00001 0.00001 0.00000 -0.02216 D106 3.10870 0.00000 0.00000 0.00002 0.00002 3.10872 D107 -3.13279 0.00000 0.00000 -0.00003 -0.00003 -3.13282 D108 -0.00193 0.00000 0.00000 -0.00002 -0.00001 -0.00195 D109 3.13917 0.00000 0.00000 0.00002 0.00002 3.13920 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00239 0.00000 0.00000 0.00002 0.00003 0.00242 D112 -3.13721 0.00000 0.00000 0.00001 0.00000 -3.13720 D113 -3.14042 0.00000 0.00000 -0.00003 -0.00003 -3.14045 D114 0.00062 0.00000 -0.00001 -0.00002 -0.00004 0.00059 D115 -0.00083 0.00000 0.00001 -0.00001 0.00000 -0.00084 D116 3.14021 0.00000 0.00000 -0.00001 -0.00001 3.14020 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14117 0.00000 -0.00001 -0.00001 -0.00001 3.14115 D119 -3.14036 0.00000 0.00001 0.00000 0.00001 -3.14035 D120 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00012 D121 3.13176 0.00000 0.00001 0.00002 0.00003 3.13179 D122 0.00072 0.00000 0.00000 0.00001 0.00001 0.00073 D123 -0.00874 0.00000 0.00001 0.00003 0.00004 -0.00870 D124 -3.13978 0.00000 0.00000 0.00002 0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-1.671874D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992938 7.927507 6.677091 2 9 0 -2.007159 10.812331 2.835698 3 9 0 2.411791 9.469588 -0.000299 4 8 0 1.072979 8.393424 4.471006 5 7 0 1.117322 11.169536 5.084559 6 7 0 2.151627 10.906348 5.915108 7 7 0 2.700005 12.550463 4.462707 8 7 0 -0.511362 7.358198 6.486182 9 7 0 3.789840 4.282159 11.978676 10 6 0 3.071549 11.758985 5.503661 11 6 0 1.464451 12.145026 4.227364 12 6 0 -0.104879 10.396089 5.145285 13 6 0 -0.064504 9.169001 4.193342 14 6 0 -1.365201 8.319388 4.372075 15 6 0 -1.373726 7.104195 3.433440 16 6 0 -1.499357 7.859238 5.800271 17 6 0 -2.209297 7.235552 8.040436 18 6 0 -0.890948 7.007099 7.765271 19 6 0 2.997902 4.744485 11.268499 20 6 0 0.109694 6.429040 8.681379 21 6 0 -0.108383 6.398581 10.064207 22 6 0 0.832851 5.843794 10.916366 23 6 0 2.017555 5.316361 10.389652 24 6 0 2.251312 5.349058 9.010568 25 6 0 1.300614 5.902663 8.167343 26 6 0 0.062358 9.652430 2.751281 27 6 0 1.187852 9.325544 1.997005 28 6 0 1.313075 9.799803 0.701441 29 6 0 0.352717 10.600403 0.105757 30 6 0 -0.775798 10.932678 0.846869 31 6 0 -0.899404 10.457794 2.141285 32 1 0 4.042532 11.816238 5.974952 33 1 0 0.795193 12.524413 3.468691 34 1 0 0.904912 7.946706 5.320344 35 1 0 -2.219827 8.956959 4.135788 36 1 0 -2.757819 7.021875 8.945640 37 1 0 -1.011561 6.825727 10.485794 38 1 0 0.658285 5.825676 11.985924 39 1 0 3.170045 4.940574 8.605497 40 1 0 1.475426 5.924312 7.098185 41 1 0 1.961204 8.705549 2.429982 42 1 0 0.485192 10.953975 -0.909466 43 1 0 -1.559146 11.555965 0.432617 44 1 0 -0.946155 11.045179 4.900647 45 1 0 -0.210361 10.061348 6.177565 46 1 0 -0.494479 6.482370 3.614522 47 1 0 -2.270273 6.502756 3.599877 48 1 0 -1.365068 7.426626 2.389875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904108 0.000000 3 F 8.727923 5.419682 0.000000 4 O 4.649254 4.244124 4.789897 0.000000 5 N 5.471850 3.866181 5.515546 2.843450 0.000000 6 N 5.993384 5.175626 6.092947 3.092523 1.352356 7 N 7.660601 5.275002 5.430771 4.464107 2.190558 8 N 2.553189 5.243518 7.421403 2.764555 4.375324 9 N 9.348873 12.642879 13.126473 8.980475 10.104809 10 C 7.268780 5.814418 5.997515 4.048167 2.083771 11 C 6.607340 3.970502 5.092009 3.779832 1.344195 12 C 4.096488 3.020947 5.802505 2.419228 1.447648 13 C 4.035596 2.884032 4.879449 1.404452 2.488598 14 C 2.848894 2.997887 5.891204 2.441309 3.846284 15 C 3.717655 3.809042 5.631677 2.953815 5.045643 16 C 1.733280 4.215129 7.178921 2.944352 4.279874 17 C 1.718023 6.318506 9.539329 4.985462 5.939683 18 C 2.539615 6.326643 8.790678 4.078123 5.342775 19 C 8.191630 11.531762 12.233395 7.951478 9.113670 20 C 3.986087 7.606989 9.482410 4.744887 6.035290 21 C 4.704341 8.679740 10.820196 6.054660 7.004375 22 C 6.078649 9.901981 11.610901 6.935484 7.902812 23 C 6.760637 10.171834 11.196240 6.737277 7.950728 24 C 6.292509 9.279599 9.909604 5.591445 7.111782 25 C 4.975482 7.966972 8.981539 4.463027 6.105497 26 C 5.265186 2.373899 3.622769 2.358793 2.976365 27 C 6.429363 3.622435 2.346913 2.646266 3.596980 28 C 7.599713 4.074827 1.344863 4.030530 4.596326 29 C 7.843482 3.614762 2.351547 4.944182 5.069221 30 C 6.923746 2.342258 3.608191 4.795848 4.647367 31 C 5.599891 1.354631 4.065334 3.685040 3.638217 32 H 8.069266 6.889231 6.623421 4.774490 3.125360 33 H 6.765746 3.344411 4.896860 4.259915 2.133188 34 H 4.127271 4.781781 5.735773 0.974258 3.238417 35 H 2.848806 2.275492 6.230721 3.357457 4.114879 36 H 2.453928 7.229277 10.618192 6.048017 6.864966 37 H 4.432379 8.683790 11.343170 6.555963 7.250804 38 H 6.777376 10.756299 12.649997 7.952314 8.740503 39 H 7.114975 9.724791 9.754315 5.780474 7.443833 40 H 4.914914 7.361381 7.989634 3.627747 5.629859 41 H 6.571667 4.511212 2.587093 2.247698 3.718891 42 H 8.877654 4.500903 2.596492 5.987603 6.031118 43 H 7.363079 2.555094 4.506520 5.765270 5.380834 44 H 4.130975 2.333231 6.146345 3.360550 2.075385 45 H 3.541968 3.867885 6.737348 2.709479 2.045846 46 H 4.208331 4.652239 5.516957 2.615840 5.169955 47 H 3.467190 4.384705 6.609470 3.938378 5.954739 48 H 4.613141 3.474771 4.914396 3.348116 5.237648 6 7 8 9 10 6 N 0.000000 7 N 2.261261 0.000000 8 N 4.472919 6.431714 0.000000 9 N 9.128553 11.226860 7.624293 0.000000 10 C 1.320052 1.359436 5.759300 9.916889 0.000000 11 C 2.203410 1.321499 5.649763 11.283392 2.088235 12 C 2.438198 3.602029 3.345447 9.962139 3.474999 13 C 3.300620 4.375997 2.955639 9.967377 4.273147 14 C 4.630485 5.868228 2.474344 10.036635 5.726785 15 C 5.748318 6.878699 3.182361 10.375325 6.761165 16 C 4.756863 6.436715 1.302938 8.885031 6.015745 17 C 6.083537 8.071535 2.305153 7.760277 7.401622 18 C 5.280578 7.384494 1.379647 6.862059 6.587616 19 C 8.206310 10.360542 6.482051 1.159854 9.079757 20 C 5.645177 7.872656 2.463318 5.387462 6.875957 21 C 6.530132 8.781202 3.726329 4.831208 7.722984 22 C 7.237486 9.492913 4.871023 3.508702 8.324581 23 C 7.161527 9.376920 5.079527 2.595297 8.154214 24 C 6.362019 8.529045 4.247533 3.509274 7.352439 25 C 5.552805 7.737949 2.868474 4.832033 6.672924 26 C 3.993389 4.276067 4.420650 11.308349 4.590032 27 C 4.333513 4.332019 5.187532 11.482152 4.665467 28 C 5.395362 4.861771 6.538596 12.796671 5.476489 29 C 6.089190 5.319352 7.208908 13.881650 6.154000 30 C 5.852996 5.269982 6.681967 13.747421 6.096767 31 C 4.873575 4.766970 5.351280 12.526042 5.363500 32 H 2.099286 2.151360 6.393233 9.636955 1.080833 33 H 3.231564 2.148733 6.123898 12.219759 3.147821 34 H 3.266118 5.015225 1.926487 8.129274 4.388781 35 H 5.106438 6.101220 3.316511 10.930725 6.141750 36 H 6.955279 8.969382 3.347927 7.718626 8.262504 37 H 6.895535 9.100874 4.065787 5.634881 8.113599 38 H 8.055936 10.295153 5.827853 3.491294 9.113054 39 H 6.623129 8.677215 4.887654 3.492276 7.491450 40 H 5.165037 7.235414 2.525452 5.645562 6.255680 41 H 4.126243 4.411480 4.937783 10.681191 4.472565 42 H 7.025246 6.026143 8.283619 14.884153 6.961715 43 H 6.652034 5.947354 7.440749 14.657128 6.870229 44 H 3.262615 3.968897 4.036929 10.875044 4.124935 45 H 2.522280 4.196029 2.737310 9.113371 3.755936 46 H 5.645012 6.909841 3.002298 9.651704 6.642896 47 H 6.656209 7.875462 3.486589 10.576402 7.732231 48 H 6.074774 6.861133 4.184881 11.331631 6.938917 11 12 13 14 15 11 C 0.000000 12 C 2.522728 0.000000 13 C 3.345980 1.553566 0.000000 14 C 4.760606 2.549304 1.563841 0.000000 15 C 5.839138 3.921345 2.560261 1.535513 0.000000 16 C 5.442992 2.968027 2.521210 1.506479 2.487521 17 C 7.220725 4.774879 4.810249 3.917151 4.683999 18 C 6.668057 4.355167 4.256231 3.668897 4.359732 19 C 10.329427 8.891661 8.888898 8.909392 9.277258 20 C 7.371981 5.318597 5.261197 4.931413 5.495201 21 C 8.340514 6.338445 6.491857 6.137546 6.787198 22 C 9.211254 7.410001 7.553893 7.334014 7.902644 23 C 9.214682 7.603403 7.587625 7.528110 7.942671 24 C 8.347657 6.779718 6.569675 6.589207 6.879373 25 C 7.383587 5.594561 5.322141 5.229837 5.568268 26 C 3.218341 2.512420 1.526218 2.538090 3.003528 27 C 3.605619 3.567756 2.533140 3.629240 3.682312 28 C 4.237348 4.702541 3.806443 4.778948 4.684978 29 C 4.539764 5.064383 4.351016 5.133784 5.126163 30 C 4.232759 4.383428 3.849075 4.427613 4.658879 31 C 3.575792 3.107908 2.563003 3.125087 3.625089 32 H 3.131879 4.461635 5.200937 6.636321 7.615673 33 H 1.080475 2.854972 3.538784 4.813070 5.838169 34 H 4.374195 2.655146 1.924553 2.488276 3.076105 35 H 4.872993 2.750124 2.166493 1.092115 2.154510 36 H 8.144714 5.732897 5.869278 4.953830 5.683911 37 H 8.578667 6.487727 6.781062 6.303464 7.067136 38 H 10.038891 8.262290 8.510263 8.263402 8.883055 39 H 8.601234 7.242986 6.914407 7.064468 7.216460 40 H 6.851206 5.129130 4.619254 4.608387 4.789588 41 H 3.912461 3.807820 2.725385 3.871152 3.833148 42 H 5.363261 6.108963 5.433870 6.185440 6.094031 43 H 4.887662 5.066502 4.698362 5.102193 5.371925 44 H 2.733860 1.090372 2.190350 2.808011 4.226922 45 H 3.309077 1.090312 2.180527 2.761861 4.198618 46 H 6.023177 4.220452 2.781708 2.169488 1.092032 47 H 6.795374 4.715428 3.510909 2.171543 1.092349 48 H 5.800504 4.242413 2.824860 2.173969 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431325 0.000000 18 C 2.226551 1.365998 0.000000 19 C 7.734891 6.613677 5.702209 0.000000 20 C 3.596567 2.537516 1.474683 4.227607 0.000000 21 C 4.716936 3.034800 2.503560 3.719590 1.400250 22 C 5.972909 4.411647 3.775469 2.453553 2.420876 23 C 6.316431 5.202728 4.266773 1.435443 2.792165 24 C 5.538459 4.939337 3.764793 2.453805 2.421003 25 C 4.155845 3.756617 2.486843 3.720126 1.399856 26 C 3.866631 6.243147 5.748624 10.259062 6.749707 27 C 4.882210 7.240977 6.555111 10.498713 7.364306 28 C 6.137885 8.534831 7.909147 11.834593 8.745831 29 C 6.585716 8.991400 8.551415 12.880046 9.539424 30 C 5.874161 8.214078 7.955358 12.694287 9.080000 31 C 4.527760 6.848259 6.598226 11.451503 7.747384 32 H 6.811820 8.020865 7.118446 8.895087 7.198184 33 H 5.697814 7.609197 7.193360 11.234599 8.049571 34 H 2.453261 4.195586 3.175790 7.072155 3.772563 35 H 2.120041 4.267275 4.329091 9.790057 5.699074 36 H 3.489736 1.079782 2.208777 6.611391 2.940054 37 H 4.822885 2.753598 2.729228 4.584756 2.161131 38 H 6.859526 5.077170 4.648634 2.675347 3.403678 39 H 6.179903 5.875673 4.633376 2.675755 3.403974 40 H 3.778604 4.022980 2.686477 4.593631 2.150924 41 H 4.904138 7.143611 6.283695 9.740850 6.905834 42 H 7.650908 10.059209 9.629260 13.898716 10.611330 43 H 6.517751 8.773117 8.654854 13.585996 9.854565 44 H 3.356424 5.095789 4.951284 9.787945 6.059495 45 H 2.579370 3.930796 3.508910 8.029919 4.423254 46 H 2.771830 4.805892 4.202529 8.590712 5.103029 47 H 2.697422 4.501030 4.416719 9.468524 5.611714 48 H 3.440347 5.716474 5.412549 10.249847 6.538587 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407638 1.399691 0.000000 24 C 2.789231 2.426698 1.399136 0.000000 25 C 2.414395 2.789157 2.407574 1.386122 0.000000 26 C 8.005972 9.042566 8.998277 7.905012 6.702817 27 C 8.679118 9.581420 9.338011 8.132247 7.057045 28 C 10.062318 10.964731 10.698550 9.472646 8.421849 29 C 10.818441 11.820539 11.681236 10.510802 9.378509 30 C 10.293824 11.396459 11.419743 10.343413 9.121506 31 C 8.937317 10.064381 10.147834 9.122130 7.867825 32 H 7.956325 8.389858 8.114093 7.365314 6.877140 33 H 9.046718 10.004997 10.067268 9.182506 8.135131 34 H 5.091925 5.978537 5.818468 4.709387 3.527052 35 H 6.793354 8.061445 8.385712 7.534688 6.162440 36 H 2.942652 4.261988 5.272394 5.281470 4.281268 37 H 1.084399 2.133411 3.385701 3.873395 3.401973 38 H 2.146857 1.083862 2.157569 3.408467 3.872994 39 H 3.873203 3.408577 2.157002 1.083980 2.147642 40 H 3.395683 3.872711 3.390761 2.142458 1.083571 41 H 8.239338 9.026713 8.651365 7.392856 6.419491 42 H 11.896447 12.887402 12.720097 11.530019 10.419650 43 H 11.021382 12.176188 12.282833 11.252846 9.998202 44 H 6.996792 8.149120 8.469480 7.717580 6.493438 45 H 5.341559 6.429020 6.724595 6.024236 4.851487 46 H 6.461775 7.448927 7.319308 6.159633 4.928143 47 H 6.817051 7.974623 8.117514 7.145021 5.828644 48 H 7.844203 8.946355 8.938220 7.824837 6.542741 26 27 28 29 30 26 C 0.000000 27 C 1.393744 0.000000 28 C 2.405796 1.385312 0.000000 29 C 2.825200 2.428896 1.384950 0.000000 30 C 2.443016 2.785968 2.380745 1.390396 0.000000 31 C 1.394881 2.378959 2.720508 2.394059 1.384307 32 H 5.560207 5.493343 6.271033 7.038497 7.091842 33 H 3.049592 3.542994 3.917828 3.899606 3.446097 34 H 3.196792 3.609131 4.993479 5.876984 5.634962 35 H 2.758426 4.040114 4.998652 5.055694 4.099473 36 H 7.296802 8.316173 9.604993 10.031193 9.209392 37 H 8.304593 9.118445 10.487260 11.128999 10.480053 38 H 10.013882 10.597548 11.981736 12.807411 12.337610 39 H 8.132107 8.174914 9.462270 10.593233 10.567465 40 H 5.898407 6.137843 7.480918 8.486481 8.320499 41 H 2.146027 1.081635 2.146000 3.402899 3.867497 42 H 3.908180 3.404863 2.147679 1.083162 2.162235 43 H 3.410121 3.868862 3.377281 2.162212 1.083386 44 H 2.752567 3.992777 4.928328 4.987571 4.058916 45 H 3.461360 4.469170 5.690096 6.121641 5.430953 46 H 3.332347 3.678347 4.770603 5.476072 5.248265 47 H 4.010204 4.742991 5.666731 5.989964 5.425562 48 H 2.668776 3.205875 3.956669 4.270930 3.875630 31 32 33 34 35 31 C 0.000000 32 H 6.400398 0.000000 33 H 2.984055 4.162699 0.000000 34 H 4.434809 5.024585 4.939237 0.000000 35 H 2.823839 7.125668 4.718273 3.491100 0.000000 36 H 7.845922 8.834912 8.538079 5.235808 5.212357 37 H 9.101392 8.414081 9.218413 5.622397 6.806221 38 H 10.990898 9.136288 10.836747 6.999254 8.928220 39 H 9.422642 7.413215 9.462628 4.995988 8.072198 40 H 7.124826 6.524299 7.562889 2.752505 5.623846 41 H 3.367014 5.155106 4.125800 3.169509 4.522611 42 H 3.386795 7.797010 4.661613 6.930394 6.062985 43 H 2.135600 7.884416 3.962140 6.556539 4.572177 44 H 2.821575 5.160974 2.696465 3.633611 2.562795 45 H 4.113819 4.605192 3.796818 2.539759 3.070258 46 H 4.258919 7.389604 6.179872 2.648094 3.061395 47 H 4.432731 8.586360 6.758303 3.889318 2.512541 48 H 3.076787 7.833493 5.640746 3.743119 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336656 0.000000 38 H 4.726942 2.457413 0.000000 39 H 6.291826 4.957333 4.303444 0.000000 40 H 4.747430 4.298087 4.956555 2.472137 0.000000 41 H 8.219352 8.790175 10.065153 7.333030 5.455583 42 H 11.095118 12.212070 13.878779 11.571687 9.507920 43 H 9.719381 11.123910 13.085570 11.529294 9.238720 44 H 5.985906 7.000138 8.945311 8.242283 6.075896 45 H 4.836340 5.447202 7.241030 6.598813 4.561194 46 H 5.816751 6.899250 8.475877 6.380886 4.040775 47 H 5.392992 7.007461 8.908461 7.556037 5.157811 48 H 6.714287 8.125882 9.936859 8.085893 5.700311 41 42 43 44 45 41 H 0.000000 42 H 4.287883 0.000000 43 H 4.950475 2.518511 0.000000 44 H 4.475577 5.984520 4.538718 0.000000 45 H 4.538531 7.176808 6.087489 1.771958 0.000000 46 H 3.517960 6.435952 6.082714 4.762075 4.411236 47 H 4.911859 6.909422 6.006011 4.907026 4.852967 48 H 3.563894 5.172166 4.573835 4.424183 4.756228 46 47 48 46 H 0.000000 47 H 1.775971 0.000000 48 H 1.774628 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319133 0.0729745 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4769524223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4344964350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000063 -0.000011 -0.000004 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3644 3432. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3653 3549. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000887 0.000002454 0.000003167 2 9 0.000001028 0.000002492 0.000001657 3 9 -0.000000309 0.000000090 -0.000001095 4 8 -0.000000162 -0.000001180 0.000000666 5 7 0.000004117 -0.000001715 -0.000002938 6 7 -0.000000528 -0.000001847 -0.000000413 7 7 0.000003964 -0.000000860 -0.000007550 8 7 0.000002087 -0.000000668 0.000004415 9 7 0.000000411 -0.000003192 -0.000000812 10 6 -0.000001661 -0.000003281 0.000000647 11 6 0.000000249 -0.000002057 0.000011167 12 6 0.000002029 -0.000000079 -0.000005441 13 6 -0.000001084 0.000005627 0.000002263 14 6 0.000001969 0.000001723 0.000005627 15 6 -0.000000091 0.000001705 0.000001028 16 6 -0.000007426 0.000001792 -0.000002862 17 6 0.000004844 0.000000840 -0.000002448 18 6 -0.000003251 -0.000002229 0.000006343 19 6 -0.000000094 -0.000002811 -0.000003145 20 6 -0.000001800 0.000001089 -0.000000309 21 6 0.000001376 -0.000000380 -0.000005946 22 6 0.000004488 -0.000002104 -0.000002513 23 6 -0.000003826 -0.000001516 0.000003001 24 6 -0.000002049 -0.000001092 -0.000001610 25 6 -0.000000237 0.000000282 -0.000000539 26 6 -0.000000111 -0.000000538 0.000000257 27 6 0.000002842 0.000000255 -0.000002328 28 6 -0.000003559 -0.000001136 0.000002143 29 6 -0.000000429 0.000001335 -0.000000746 30 6 0.000001673 0.000001802 0.000000310 31 6 -0.000002449 0.000001182 0.000002117 32 1 0.000002918 -0.000001336 -0.000000639 33 1 0.000001542 0.000000593 -0.000001801 34 1 -0.000002132 0.000001301 -0.000002364 35 1 0.000000058 0.000002654 -0.000000083 36 1 0.000001796 0.000002235 -0.000001431 37 1 0.000000532 -0.000000008 0.000000760 38 1 0.000001071 -0.000001057 -0.000000031 39 1 0.000000113 -0.000002629 -0.000002145 40 1 -0.000000800 -0.000001464 0.000000700 41 1 -0.000001883 -0.000000596 -0.000000800 42 1 -0.000001446 0.000000668 0.000000696 43 1 -0.000000755 0.000001451 0.000001284 44 1 0.000001690 0.000000321 -0.000000074 45 1 0.000001492 -0.000001045 0.000002782 46 1 -0.000002961 0.000000457 -0.000000569 47 1 -0.000002311 0.000001392 0.000000526 48 1 -0.000001823 0.000001080 -0.000000923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011167 RMS 0.000002459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006535 RMS 0.000001294 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 DE= 1.00D-09 DEPred=-1.67D-10 R=-6.00D+00 Trust test=-6.00D+00 RLast= 3.78D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00058 0.00214 0.00297 0.00390 0.00468 Eigenvalues --- 0.00622 0.00733 0.00842 0.00968 0.01370 Eigenvalues --- 0.01511 0.01605 0.01631 0.01671 0.01771 Eigenvalues --- 0.01891 0.01971 0.01982 0.02016 0.02119 Eigenvalues --- 0.02125 0.02180 0.02187 0.02233 0.02242 Eigenvalues --- 0.02307 0.02434 0.02516 0.02661 0.02987 Eigenvalues --- 0.03246 0.03462 0.03532 0.03838 0.04126 Eigenvalues --- 0.04576 0.04830 0.04894 0.05139 0.05328 Eigenvalues --- 0.05493 0.05606 0.06334 0.06401 0.06920 Eigenvalues --- 0.07484 0.07674 0.08337 0.08662 0.10367 Eigenvalues --- 0.11170 0.12164 0.13108 0.13390 0.13735 Eigenvalues --- 0.13799 0.14343 0.14597 0.14806 0.14868 Eigenvalues --- 0.15295 0.15657 0.15738 0.15897 0.16100 Eigenvalues --- 0.16722 0.17376 0.17692 0.17884 0.18449 Eigenvalues --- 0.19753 0.19886 0.20208 0.20972 0.21214 Eigenvalues --- 0.21562 0.22355 0.22381 0.22662 0.23013 Eigenvalues --- 0.23926 0.24037 0.24814 0.25641 0.26277 Eigenvalues --- 0.26771 0.27372 0.28793 0.29202 0.30037 Eigenvalues --- 0.30711 0.31267 0.32151 0.33082 0.33385 Eigenvalues --- 0.33815 0.33891 0.34431 0.34565 0.34888 Eigenvalues --- 0.35082 0.35083 0.35387 0.35489 0.35537 Eigenvalues --- 0.35617 0.35649 0.35861 0.36346 0.36468 Eigenvalues --- 0.36662 0.37254 0.37704 0.38491 0.39363 Eigenvalues --- 0.40027 0.40985 0.41920 0.42509 0.43180 Eigenvalues --- 0.43386 0.44192 0.44950 0.45963 0.46233 Eigenvalues --- 0.47469 0.47867 0.48879 0.48996 0.49516 Eigenvalues --- 0.50526 0.50942 0.52131 0.52520 0.58427 Eigenvalues --- 0.58773 0.64725 1.25550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 238 237 236 235 234 RFO step: Lambda=-7.91467376D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03544 0.15142 0.00528 0.79180 0.01607 Iteration 1 RMS(Cart)= 0.00005324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 -0.00001 0.00000 -0.00001 3.27542 R2 3.24659 0.00000 -0.00001 0.00000 -0.00001 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54142 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54016 0.00000 -0.00001 0.00000 -0.00001 2.54015 R9 2.73566 0.00000 -0.00001 0.00000 -0.00001 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46220 0.00001 0.00001 0.00000 0.00001 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00001 0.00000 0.00001 2.04181 R18 2.93582 -0.00001 -0.00002 0.00000 -0.00002 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00001 0.00000 0.00001 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00001 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 -0.00001 -0.00001 0.00000 -0.00001 2.58135 R30 2.04049 0.00000 -0.00001 0.00000 -0.00001 2.04048 R31 2.78675 0.00000 -0.00001 0.00000 -0.00001 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64609 0.00000 -0.00001 0.00000 -0.00001 2.64608 R34 2.64534 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 -0.00001 0.00000 -0.00001 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64398 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04842 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63379 0.00000 0.00000 0.00000 0.00001 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86068 0.00000 -0.00001 0.00000 -0.00001 1.86067 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11293 0.00000 0.00000 0.00000 0.00001 2.11294 A5 2.25558 0.00000 -0.00001 0.00000 -0.00001 2.25557 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78572 0.00000 -0.00001 0.00000 -0.00001 1.78571 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00894 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15146 0.00000 -0.00001 0.00000 -0.00001 2.15145 A12 1.92893 0.00000 0.00001 0.00000 0.00001 1.92894 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95450 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 -0.00001 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00001 0.00000 0.00001 1.89710 A21 1.91355 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92945 0.00000 -0.00001 0.00000 -0.00001 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92752 0.00000 0.00001 0.00000 0.00001 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92662 0.00000 0.00001 0.00000 0.00001 1.92663 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90224 0.00000 -0.00001 0.00000 -0.00001 1.90223 A32 1.88993 0.00000 0.00001 0.00000 0.00001 1.88994 A33 1.92282 0.00000 0.00001 0.00000 0.00001 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92876 0.00000 0.00001 0.00000 0.00001 1.92877 A36 1.89868 0.00000 -0.00001 0.00000 -0.00001 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 -0.00001 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14634 0.00000 0.00001 0.00000 0.00001 2.14636 A41 2.15198 0.00000 -0.00001 0.00000 -0.00001 2.15197 A42 1.92594 0.00000 0.00001 0.00000 0.00001 1.92595 A43 2.10976 0.00000 -0.00001 0.00000 -0.00001 2.10974 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99296 0.00000 -0.00001 0.00000 -0.00001 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20843 0.00000 0.00001 0.00000 0.00001 2.20844 A48 2.11337 0.00000 0.00000 0.00000 -0.00001 2.11337 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07940 0.00000 -0.00001 0.00000 -0.00001 2.07939 A51 2.10630 0.00000 0.00001 0.00000 0.00001 2.10631 A52 2.10027 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07646 0.00000 -0.00001 0.00000 -0.00001 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09184 0.00000 0.00001 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 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0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 -0.00001 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 -0.00002 0.00000 -0.00001 3.14149 A85 3.14191 0.00000 -0.00001 0.00000 -0.00001 3.14190 D1 0.00026 0.00000 -0.00001 0.00000 -0.00001 0.00025 D2 3.12762 0.00000 0.00000 0.00000 0.00001 3.12763 D3 0.00806 0.00000 0.00001 0.00000 0.00001 0.00807 D4 -3.11308 0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.26401 0.00000 0.00004 0.00000 0.00004 1.26405 D6 -0.84947 0.00000 0.00005 0.00000 0.00005 -0.84942 D7 -2.95047 0.00000 0.00004 0.00000 0.00004 -2.95043 D8 0.00511 0.00000 -0.00002 0.00000 -0.00001 0.00509 D9 3.08666 0.00000 -0.00001 0.00000 -0.00002 3.08664 D10 -0.00614 0.00000 0.00003 0.00000 0.00003 -0.00611 D11 -3.14017 0.00000 -0.00002 0.00000 -0.00002 -3.14019 D12 -3.08132 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0.00000 0.00000 0.00000 0.00000 3.13920 D87 -3.11600 0.00000 -0.00002 0.00000 -0.00002 -3.11601 D88 0.01592 0.00000 -0.00001 0.00000 -0.00001 0.01591 D89 3.13798 0.00000 0.00001 -0.00001 0.00000 3.13799 D90 0.00039 0.00000 0.00002 0.00000 0.00002 0.00041 D91 0.00605 0.00000 0.00000 -0.00001 0.00000 0.00604 D92 -3.13154 0.00000 0.00001 0.00000 0.00001 -3.13153 D93 3.14158 0.00000 0.00000 0.00001 0.00000 3.14159 D94 0.00315 0.00000 0.00000 0.00001 0.00000 0.00315 D95 -0.00402 0.00000 -0.00001 0.00000 -0.00001 -0.00403 D96 3.14073 0.00000 -0.00001 0.00000 -0.00001 3.14073 D97 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D98 -3.13509 0.00000 0.00001 0.00000 0.00001 -3.13508 D99 3.13842 0.00000 -0.00001 0.00000 -0.00001 3.13841 D100 0.00333 0.00000 0.00001 0.00000 0.00001 0.00334 D101 -3.10967 0.00000 0.00003 0.00000 0.00002 -3.10964 D102 0.02715 0.00000 0.00003 0.00000 0.00003 0.02718 D103 0.00176 0.00000 -0.00001 0.00000 -0.00001 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02216 0.00000 -0.00001 0.00000 -0.00001 -0.02216 D106 3.10872 0.00000 -0.00002 0.00000 -0.00002 3.10870 D107 -3.13282 0.00000 0.00003 0.00000 0.00002 -3.13280 D108 -0.00195 0.00000 0.00001 0.00000 0.00001 -0.00193 D109 3.13920 0.00000 -0.00002 0.00000 -0.00002 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00242 0.00000 -0.00002 0.00000 -0.00002 0.00239 D112 -3.13720 0.00000 -0.00001 0.00000 -0.00001 -3.13721 D113 -3.14045 0.00000 0.00002 0.00000 0.00002 -3.14043 D114 0.00059 0.00000 0.00002 0.00000 0.00002 0.00061 D115 -0.00084 0.00000 0.00001 0.00000 0.00001 -0.00083 D116 3.14020 0.00000 0.00001 0.00000 0.00001 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14115 0.00000 0.00001 0.00000 0.00001 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00001 0.00000 0.00001 0.00012 D121 3.13179 0.00000 -0.00002 0.00000 -0.00002 3.13177 D122 0.00073 0.00000 -0.00001 0.00000 -0.00001 0.00072 D123 -0.00870 0.00000 -0.00003 0.00000 -0.00003 -0.00873 D124 -3.13976 0.00000 -0.00002 0.00000 -0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.063619D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992912 7.927599 6.677150 2 9 0 -2.007179 10.812302 2.835678 3 9 0 2.411838 9.469670 -0.000269 4 8 0 1.072974 8.393446 4.471018 5 7 0 1.117306 11.169544 5.084528 6 7 0 2.151597 10.906378 5.915099 7 7 0 2.700010 12.550422 4.462622 8 7 0 -0.511364 7.358192 6.486193 9 7 0 3.789802 4.282070 11.978697 10 6 0 3.071532 11.758987 5.503622 11 6 0 1.464445 12.145001 4.227311 12 6 0 -0.104897 10.396109 5.145254 13 6 0 -0.064512 9.169014 4.193340 14 6 0 -1.365200 8.319394 4.372093 15 6 0 -1.373720 7.104189 3.433468 16 6 0 -1.499360 7.859259 5.800292 17 6 0 -2.209263 7.235622 8.040474 18 6 0 -0.890933 7.007115 7.765294 19 6 0 2.997880 4.744407 11.268509 20 6 0 0.109708 6.429042 8.681386 21 6 0 -0.108396 6.398511 10.064204 22 6 0 0.832826 5.843704 10.916366 23 6 0 2.017545 5.316309 10.389664 24 6 0 2.251339 5.349082 9.010586 25 6 0 1.300657 5.902716 8.167362 26 6 0 0.062352 9.652423 2.751272 27 6 0 1.187868 9.325565 1.997011 28 6 0 1.313093 9.799835 0.701453 29 6 0 0.352723 10.600412 0.105757 30 6 0 -0.775808 10.932658 0.846855 31 6 0 -0.899419 10.457771 2.141271 32 1 0 4.042510 11.816261 5.974923 33 1 0 0.795205 12.524358 3.468603 34 1 0 0.904880 7.946717 5.320342 35 1 0 -2.219825 8.956960 4.135786 36 1 0 -2.757777 7.021984 8.945688 37 1 0 -1.011594 6.825613 10.485796 38 1 0 0.658230 5.825539 11.985919 39 1 0 3.170090 4.940633 8.605517 40 1 0 1.475503 5.924412 7.098213 41 1 0 1.961225 8.705585 2.429997 42 1 0 0.485198 10.953987 -0.909464 43 1 0 -1.559173 11.555919 0.432594 44 1 0 -0.946166 11.045196 4.900587 45 1 0 -0.210395 10.061383 6.177542 46 1 0 -0.494496 6.482341 3.614575 47 1 0 -2.270284 6.502768 3.599886 48 1 0 -1.365029 7.426603 2.389895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904089 0.000000 3 F 8.727957 5.419683 0.000000 4 O 4.649244 4.244119 4.789908 0.000000 5 N 5.471796 3.866182 5.515483 2.843428 0.000000 6 N 5.993315 5.175626 6.092900 3.092511 1.352354 7 N 7.660548 5.275002 5.430606 4.464053 2.190558 8 N 2.553187 5.243529 7.421432 2.764564 4.375344 9 N 9.348877 12.642931 13.126524 8.980524 10.104905 10 C 7.268713 5.814417 5.997415 4.048132 2.083766 11 C 6.607286 3.970504 5.091894 3.779790 1.344189 12 C 4.096447 3.020933 5.802469 2.419222 1.447643 13 C 4.035586 2.884024 4.879453 1.404452 2.488581 14 C 2.848902 2.997882 5.891239 2.441303 3.846265 15 C 3.717696 3.809031 5.631740 2.953812 5.045625 16 C 1.733277 4.215125 7.178956 2.944356 4.279866 17 C 1.718019 6.318495 9.539345 4.985445 5.939648 18 C 2.539619 6.326655 8.790702 4.078125 5.342785 19 C 8.191635 11.531808 12.233435 7.951518 9.113757 20 C 3.986087 7.607002 9.482424 4.744889 6.035313 21 C 4.704325 8.679776 10.820223 6.054679 7.004446 22 C 6.078638 9.902025 11.610936 6.935515 7.902900 23 C 6.760642 10.171875 11.196276 6.737311 7.950802 24 C 6.292522 9.279613 9.909617 5.591455 7.111802 25 C 4.975501 7.966973 8.981541 4.463018 6.105486 26 C 5.265185 2.373900 3.622769 2.358793 2.976352 27 C 6.429380 3.622440 2.346912 2.646272 3.596943 28 C 7.599731 4.074827 1.344865 4.030534 4.596280 29 C 7.843495 3.614762 2.351546 4.944185 5.069188 30 C 6.923747 2.342259 3.608190 4.795847 4.647351 31 C 5.599883 1.354631 4.065336 3.685037 3.638210 32 H 8.069200 6.889233 6.623331 4.774468 3.125358 33 H 6.765708 3.344412 4.896702 4.259863 2.133187 34 H 4.127236 4.781759 5.735784 0.974256 3.238417 35 H 2.848821 2.275476 6.230741 3.357448 4.114862 36 H 2.453913 7.229254 10.618203 6.047995 6.864916 37 H 4.432356 8.683846 11.343213 6.555996 7.250907 38 H 6.777353 10.756352 12.650041 7.952352 8.740614 39 H 7.114996 9.724796 9.754316 5.780475 7.443831 40 H 4.914955 7.361369 7.989620 3.627715 5.629799 41 H 6.571685 4.511215 2.587097 2.247707 3.718848 42 H 8.877668 4.500901 2.596492 5.987607 6.031084 43 H 7.363069 2.555091 4.506521 5.765267 5.380829 44 H 4.130951 2.333203 6.146288 3.360541 2.075383 45 H 3.541898 3.867863 6.737327 2.709479 2.045847 46 H 4.208351 4.652252 5.517065 2.615870 5.169965 47 H 3.467259 4.384669 6.609530 3.938389 5.954723 48 H 4.613194 3.474771 4.914441 3.348091 5.237619 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472933 6.431720 0.000000 9 N 9.128658 11.226962 7.624314 0.000000 10 C 1.320052 1.359441 5.759304 9.916995 0.000000 11 C 2.203405 1.321499 5.649771 11.283482 2.088230 12 C 2.438197 3.602021 3.345485 9.962234 3.474992 13 C 3.300610 4.375959 2.955660 9.967434 4.273122 14 C 4.630466 5.868196 2.474341 10.036656 5.726757 15 C 5.748304 6.878655 3.182344 10.375320 6.761135 16 C 4.756848 6.436698 1.302944 8.885055 6.015725 17 C 6.083483 8.071498 2.305140 7.760274 7.401571 18 C 5.280575 7.384496 1.379647 6.862064 6.587608 19 C 8.206405 10.360632 6.482069 1.159855 9.079850 20 C 5.645192 7.872670 2.463316 5.387470 6.875966 21 C 6.530199 8.781279 3.726330 4.831206 7.723053 22 C 7.237575 9.493011 4.871032 3.508697 8.324673 23 C 7.161604 9.376992 5.079543 2.595298 8.154287 24 C 6.362038 8.529043 4.247542 3.509283 7.352441 25 C 5.552785 7.737912 2.868477 4.832041 6.672887 26 C 3.993388 4.276022 4.420665 11.308402 4.590012 27 C 4.333492 4.331918 5.187553 11.482202 4.665410 28 C 5.395334 4.861652 6.538615 12.796720 5.476423 29 C 6.089172 5.319265 7.208926 13.881703 6.153956 30 C 5.852989 5.269938 6.681981 13.747473 6.096747 31 C 4.873574 4.766944 5.351292 12.526095 5.363490 32 H 2.099290 2.151361 6.393243 9.637074 1.080835 33 H 3.231563 2.148729 6.123908 12.219846 3.147818 34 H 3.266133 5.015204 1.926479 8.129336 4.388778 35 H 5.106419 6.101194 3.316521 10.930758 6.141726 36 H 6.955210 8.969334 3.347913 7.718619 8.262437 37 H 6.895629 9.100993 4.065795 5.634871 8.113702 38 H 8.056049 10.295286 5.827861 3.491288 9.113178 39 H 6.623125 8.677179 4.887662 3.492291 7.491423 40 H 5.164963 7.235314 2.525458 5.645564 6.255581 41 H 4.126216 4.411365 4.937803 10.681239 4.472495 42 H 7.025226 6.026052 8.283636 14.884206 6.961668 43 H 6.652035 5.947336 7.440758 14.657179 6.870225 44 H 3.262612 3.968894 4.036978 10.875151 4.124930 45 H 2.522281 4.196037 2.737350 9.113476 3.755939 46 H 5.645025 6.909823 3.002264 9.651680 6.642894 47 H 6.656202 7.875421 3.486591 10.576418 7.732208 48 H 6.074747 6.861069 4.184864 11.331615 6.938870 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345948 1.553555 0.000000 14 C 4.760580 2.549291 1.563840 0.000000 15 C 5.839106 3.921334 2.560260 1.535517 0.000000 16 C 5.442977 2.968031 2.521219 1.506479 2.487524 17 C 7.220689 4.774865 4.810239 3.917145 4.684007 18 C 6.668059 4.355197 4.256247 3.668899 4.359728 19 C 10.329506 8.891750 8.888949 8.909408 9.277249 20 C 7.371994 5.318638 5.261213 4.931409 5.495183 21 C 8.340581 6.338522 6.491891 6.137547 6.787171 22 C 9.211338 7.410091 7.553938 7.334021 7.902622 23 C 9.214747 7.603484 7.587669 7.528124 7.942661 24 C 8.347661 6.779758 6.569695 6.589212 6.879368 25 C 7.383560 5.594577 5.322146 5.229837 5.568266 26 C 3.218308 2.512408 1.526217 2.538096 3.003530 27 C 3.605544 3.567735 2.533145 3.629262 3.682343 28 C 4.237262 4.702511 3.806443 4.778970 4.685017 29 C 4.539702 5.064355 4.351014 5.133802 5.126192 30 C 4.232728 4.383405 3.849071 4.427622 4.658888 31 C 3.575775 3.107891 2.562997 3.125088 3.625086 32 H 3.131875 4.461633 5.200922 6.636300 7.615653 33 H 1.080477 2.854959 3.538742 4.813041 5.838125 34 H 4.374176 2.655150 1.924542 2.488238 3.076064 35 H 4.872970 2.750108 2.166485 1.092116 2.154508 36 H 8.144664 5.732869 5.869261 4.953818 5.683920 37 H 8.578770 6.487829 6.781113 6.303474 7.067112 38 H 10.039004 8.262395 8.510315 8.263409 8.883028 39 H 8.601211 7.243009 6.914417 7.064472 7.216459 40 H 6.851127 5.129112 4.619240 4.608391 4.789604 41 H 3.912379 3.807801 2.725390 3.871173 3.833182 42 H 5.363198 6.108932 5.433868 6.185458 6.094061 43 H 4.887654 5.066482 4.698355 5.102192 5.371921 44 H 2.733847 1.090371 2.190336 2.808004 4.226911 45 H 3.309072 1.090316 2.180518 2.761837 4.198602 46 H 6.023173 4.220467 2.781737 2.169498 1.092031 47 H 6.795341 4.715418 3.510909 2.171546 1.092350 48 H 5.800457 4.242393 2.824846 2.173979 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734912 6.613675 5.702213 0.000000 20 C 3.596571 2.537512 1.474679 4.227616 0.000000 21 C 4.716938 3.034778 2.503548 3.719592 1.400245 22 C 5.972919 4.411632 3.775463 2.453552 2.420878 23 C 6.316451 5.202726 4.266777 1.435443 2.792173 24 C 5.538476 4.939344 3.764797 2.453808 2.421005 25 C 4.155860 3.756631 2.486850 3.720129 1.399857 26 C 3.866640 6.243142 5.748637 10.259107 6.749718 27 C 4.882233 7.240981 6.555129 10.498754 7.364316 28 C 6.137906 8.534836 7.909164 11.834633 8.745840 29 C 6.585732 8.991403 8.551431 12.880089 9.539435 30 C 5.874168 8.214075 7.955372 12.694331 9.080010 31 C 4.527763 6.848251 6.598238 11.451548 7.747394 32 H 6.811805 8.020812 7.118440 8.895191 7.198195 33 H 5.697803 7.609177 7.193372 11.234676 8.049590 34 H 2.453237 4.195553 3.175782 7.072208 3.772566 35 H 2.120047 4.267283 4.329108 9.790087 5.699086 36 H 3.489721 1.079778 2.208768 6.611388 2.940053 37 H 4.822892 2.753564 2.729219 4.584751 2.161130 38 H 6.859533 5.077143 4.648624 2.675347 3.403679 39 H 6.179921 5.875686 4.633383 2.675760 3.403976 40 H 3.778630 4.023013 2.686496 4.593627 2.150926 41 H 4.904162 7.143614 6.283709 9.740887 6.905841 42 H 7.650924 10.059213 9.629277 13.898759 10.611340 43 H 6.517749 8.773108 8.654863 13.586040 9.854573 44 H 3.356440 5.095798 4.951333 9.788047 6.059554 45 H 2.579360 3.930765 3.508938 8.030019 4.423303 46 H 2.771825 4.805876 4.202501 8.590682 5.102987 47 H 2.697439 4.501069 4.416740 9.468536 5.611724 48 H 3.440355 5.716489 5.412546 10.249826 6.538566 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399686 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.006002 9.042606 8.998316 7.905025 6.702815 27 C 8.679144 9.581456 9.338047 8.132258 7.057042 28 C 10.062343 10.964765 10.698583 9.472655 8.421846 29 C 10.818469 11.820577 11.681272 10.510813 9.378507 30 C 10.293855 11.396500 11.419781 10.343425 9.121504 31 C 8.937348 10.064422 10.147872 9.122142 7.867823 32 H 7.956397 8.389956 8.114173 7.365321 6.877104 33 H 9.046792 10.005085 10.067332 9.182510 8.135107 34 H 5.091944 5.978573 5.818513 4.709411 3.527053 35 H 6.793374 8.061471 8.385740 7.534704 6.162451 36 H 2.942622 4.261966 5.272391 5.281483 4.281290 37 H 1.084400 2.133406 3.385694 3.873386 3.401967 38 H 2.146858 1.083863 2.157564 3.408462 3.872990 39 H 3.873196 3.408572 2.157005 1.083982 2.147642 40 H 3.395675 3.872704 3.390759 2.142450 1.083568 41 H 8.239359 9.026744 8.651397 7.392863 6.419484 42 H 11.896474 12.887439 12.720133 11.530030 10.419649 43 H 11.021412 12.176228 12.282869 11.252856 9.998198 44 H 6.996890 8.149229 8.469574 7.717631 6.493468 45 H 5.341645 6.429120 6.724687 6.024288 4.851512 46 H 6.461719 7.448878 7.319276 6.159611 4.928124 47 H 6.817040 7.974618 8.117527 7.145049 5.828680 48 H 7.844177 8.946331 8.938202 7.824816 6.542724 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443014 2.785970 2.380744 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394060 1.384308 32 H 5.560197 5.493299 6.270980 7.038461 7.091828 33 H 3.049533 3.542886 3.917698 3.899499 3.446034 34 H 3.196781 3.609132 4.993478 5.876978 5.634948 35 H 2.758420 4.040124 4.998660 5.055697 4.099468 36 H 7.296789 8.316171 9.604991 10.031188 9.209379 37 H 8.304642 9.118490 10.487304 11.129047 10.480105 38 H 10.013931 10.597593 11.981780 12.807459 12.337661 39 H 8.132108 8.174912 9.462268 10.593233 10.567465 40 H 5.898386 6.137821 7.480897 8.486463 8.320481 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147681 1.083161 2.162232 43 H 3.410118 3.868864 3.377282 2.162213 1.083387 44 H 2.752540 3.992741 4.928276 4.987518 4.058870 45 H 3.461353 4.469161 5.690077 6.121620 5.430933 46 H 3.332385 3.678421 4.770684 5.476138 5.248308 47 H 4.010195 4.743017 5.666759 5.989974 5.425548 48 H 2.668761 3.205885 3.956691 4.270951 3.875639 31 32 33 34 35 31 C 0.000000 32 H 6.400395 0.000000 33 H 2.984015 4.162695 0.000000 34 H 4.434793 5.024596 4.939207 0.000000 35 H 2.823827 7.125649 4.718249 3.491067 0.000000 36 H 7.845904 8.834843 8.538048 5.235773 5.212358 37 H 9.101443 8.414185 9.218526 5.622425 6.806254 38 H 10.990949 9.136420 10.836864 6.999296 8.928247 39 H 9.422643 7.413191 9.462603 4.996008 8.072210 40 H 7.124808 6.524201 7.562815 2.752482 5.623858 41 H 3.367017 5.155052 4.125692 3.169517 4.522619 42 H 3.386795 7.796972 4.661506 6.930389 6.062988 43 H 2.135598 7.884418 3.962110 6.556522 4.572163 44 H 2.821538 5.160972 2.696456 3.633611 2.562783 45 H 4.113801 4.605199 3.796818 2.539771 3.070232 46 H 4.258947 7.389612 6.179855 2.648073 3.061399 47 H 4.432706 8.586349 6.758255 3.889297 2.512527 48 H 3.076782 7.833455 5.640686 3.743064 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336590 0.000000 38 H 4.726901 2.457403 0.000000 39 H 6.291849 4.957326 4.303443 0.000000 40 H 4.747472 4.298085 4.956549 2.472127 0.000000 41 H 8.219350 8.790213 10.065193 7.333026 5.455556 42 H 11.095114 12.212118 13.878827 11.571687 9.507903 43 H 9.719361 11.123961 13.085620 11.529293 9.238702 44 H 5.985901 7.000266 8.945436 8.242315 6.075892 45 H 4.836293 5.447310 7.241142 6.598850 4.561186 46 H 5.816736 6.899196 8.475822 6.380874 4.040781 47 H 5.393035 7.007445 8.908444 7.556075 5.157878 48 H 6.714304 8.125867 9.936833 8.085871 5.700303 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475546 5.984464 4.538675 0.000000 45 H 4.538525 7.176785 6.087467 1.771965 0.000000 46 H 3.518039 6.436020 6.082740 4.762087 4.411241 47 H 4.911895 6.909434 6.005976 4.907011 4.852957 48 H 3.563898 5.172190 4.573835 4.424165 4.756208 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774627 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319164 0.0729740 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4790203814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4365642404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000090 0.000016 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3662 3592. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2407 74. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000323 0.000001933 0.000001354 2 9 0.000000429 0.000001837 0.000001277 3 9 -0.000001446 -0.000000586 -0.000000825 4 8 -0.000000551 -0.000000360 -0.000000142 5 7 0.000001327 -0.000001073 0.000000180 6 7 0.000001599 -0.000001399 -0.000000104 7 7 0.000002698 -0.000001274 -0.000000335 8 7 -0.000000497 0.000000634 -0.000000319 9 7 -0.000000110 -0.000003142 -0.000001898 10 6 0.000001390 -0.000001304 -0.000001291 11 6 0.000002217 -0.000000176 0.000000551 12 6 0.000000996 -0.000000017 0.000000177 13 6 -0.000000237 0.000000663 0.000000057 14 6 -0.000000448 0.000000950 0.000000493 15 6 -0.000001752 0.000001549 0.000000711 16 6 0.000000003 0.000001056 0.000000618 17 6 -0.000000489 0.000001256 0.000000938 18 6 0.000000156 0.000000411 0.000000072 19 6 -0.000000109 -0.000002558 -0.000001826 20 6 0.000000140 -0.000000371 0.000000058 21 6 0.000000503 -0.000000500 -0.000000193 22 6 0.000000666 -0.000001058 -0.000000725 23 6 -0.000000082 -0.000001585 -0.000000952 24 6 -0.000000714 -0.000001824 -0.000000936 25 6 -0.000000630 -0.000000921 -0.000000698 26 6 -0.000000241 0.000000450 0.000000304 27 6 -0.000000766 0.000000034 -0.000000477 28 6 -0.000001485 0.000000269 0.000000169 29 6 -0.000000586 0.000000567 0.000000194 30 6 -0.000000157 0.000001410 0.000000515 31 6 -0.000000279 0.000001293 0.000000924 32 1 0.000002142 -0.000002464 -0.000001104 33 1 0.000001784 -0.000000005 0.000000320 34 1 -0.000000313 -0.000000556 -0.000000022 35 1 -0.000000145 0.000001728 0.000001092 36 1 0.000000456 0.000001376 0.000001072 37 1 0.000000960 0.000000161 0.000000259 38 1 0.000000912 -0.000001149 -0.000000628 39 1 -0.000001068 -0.000002183 -0.000001591 40 1 -0.000001063 -0.000000954 -0.000000938 41 1 -0.000001169 -0.000000530 -0.000000649 42 1 -0.000000987 0.000000837 0.000000304 43 1 -0.000000128 0.000001960 0.000001205 44 1 0.000001223 0.000000952 0.000000957 45 1 0.000001427 0.000000443 0.000000418 46 1 -0.000002009 0.000000818 0.000000026 47 1 -0.000002040 0.000001853 0.000000754 48 1 -0.000001853 0.000001549 0.000000650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003142 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000608 RMS 0.000000133 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 DE= -1.20D-09 DEPred=-1.06D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00008 0.00162 0.00265 0.00315 0.00348 Eigenvalues --- 0.00460 0.00519 0.00698 0.00926 0.01349 Eigenvalues --- 0.01534 0.01589 0.01598 0.01739 0.01812 Eigenvalues --- 0.01882 0.01916 0.01949 0.02060 0.02111 Eigenvalues --- 0.02135 0.02175 0.02191 0.02225 0.02295 Eigenvalues --- 0.02346 0.02381 0.02543 0.02694 0.02799 Eigenvalues --- 0.03006 0.03220 0.03662 0.03901 0.04222 Eigenvalues --- 0.04562 0.04645 0.04980 0.05099 0.05377 Eigenvalues --- 0.05460 0.05573 0.05594 0.05778 0.06454 Eigenvalues --- 0.06970 0.08404 0.08448 0.08508 0.10297 Eigenvalues --- 0.10523 0.11848 0.12633 0.12803 0.13464 Eigenvalues --- 0.13728 0.14232 0.14390 0.14777 0.15086 Eigenvalues --- 0.15314 0.15564 0.15844 0.15907 0.16171 Eigenvalues --- 0.16379 0.17027 0.17459 0.18039 0.18312 Eigenvalues --- 0.19799 0.19963 0.20351 0.20835 0.21421 Eigenvalues --- 0.22212 0.22376 0.22451 0.22547 0.22983 Eigenvalues --- 0.23668 0.24319 0.24399 0.25065 0.26019 Eigenvalues --- 0.26258 0.28202 0.28885 0.29543 0.29761 Eigenvalues --- 0.30232 0.31762 0.32100 0.32452 0.33315 Eigenvalues --- 0.33679 0.34095 0.34439 0.34573 0.34840 Eigenvalues --- 0.35021 0.35201 0.35402 0.35465 0.35522 Eigenvalues --- 0.35565 0.35835 0.35899 0.36022 0.36307 Eigenvalues --- 0.36665 0.37314 0.37957 0.38924 0.39092 Eigenvalues --- 0.40474 0.40867 0.41745 0.42483 0.42839 Eigenvalues --- 0.43083 0.44370 0.44874 0.46455 0.46708 Eigenvalues --- 0.47424 0.47914 0.48609 0.49284 0.50218 Eigenvalues --- 0.50864 0.51671 0.53111 0.54349 0.59086 Eigenvalues --- 0.60483 0.69282 1.25223 Eigenvalue 1 is 7.98D-05 Eigenvector: D18 D19 D17 D67 D63 1 -0.29796 -0.29303 -0.25957 0.25243 0.25082 D65 D68 D64 D66 D12 1 0.23862 0.16310 0.16149 0.14929 0.14113 En-DIIS/RFO-DIIS IScMMF= 0 using points: 239 238 237 236 235 RFO step: Lambda=-7.61957789D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.50601 0.01665 0.01134 0.00095 0.46506 Iteration 1 RMS(Cart)= 0.00002024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.229678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927625 6.677160 2 9 0 -2.007181 10.812291 2.835671 3 9 0 2.411848 9.469673 -0.000264 4 8 0 1.072981 8.393454 4.471025 5 7 0 1.117297 11.169562 5.084519 6 7 0 2.151595 10.906404 5.915083 7 7 0 2.699985 12.550457 4.462607 8 7 0 -0.511359 7.358192 6.486197 9 7 0 3.789779 4.282014 11.978695 10 6 0 3.071520 11.759022 5.503602 11 6 0 1.464422 12.145025 4.227302 12 6 0 -0.104899 10.396116 5.145251 13 6 0 -0.064507 9.169017 4.193342 14 6 0 -1.365192 8.319394 4.372097 15 6 0 -1.373707 7.104184 3.433479 16 6 0 -1.499352 7.859265 5.800298 17 6 0 -2.209255 7.235641 8.040484 18 6 0 -0.890928 7.007121 7.765300 19 6 0 2.997866 4.744365 11.268507 20 6 0 0.109710 6.429038 8.681391 21 6 0 -0.108388 6.398516 10.064209 22 6 0 0.832830 5.843698 10.916369 23 6 0 2.017539 5.316283 10.389664 24 6 0 2.251326 5.349049 9.010585 25 6 0 1.300649 5.902694 8.167363 26 6 0 0.062356 9.652422 2.751272 27 6 0 1.187875 9.325568 1.997014 28 6 0 1.313100 9.799834 0.701455 29 6 0 0.352727 10.600402 0.105753 30 6 0 -0.775807 10.932646 0.846849 31 6 0 -0.899418 10.457764 2.141266 32 1 0 4.042499 11.816305 5.974898 33 1 0 0.795175 12.524378 3.468598 34 1 0 0.904885 7.946723 5.320348 35 1 0 -2.219819 8.956956 4.135785 36 1 0 -2.757769 7.022010 8.945699 37 1 0 -1.011578 6.825633 10.485804 38 1 0 0.658238 5.825539 11.985923 39 1 0 3.170071 4.940586 8.605513 40 1 0 1.475491 5.924385 7.098213 41 1 0 1.961235 8.705594 2.430003 42 1 0 0.485201 10.953974 -0.909469 43 1 0 -1.559175 11.555902 0.432585 44 1 0 -0.946174 11.045195 4.900584 45 1 0 -0.210391 10.061394 6.177540 46 1 0 -0.494482 6.482338 3.614594 47 1 0 -2.270271 6.502763 3.599897 48 1 0 -1.365011 7.426592 2.389904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904079 0.000000 3 F 8.727956 5.419683 0.000000 4 O 4.649239 4.244120 4.789909 0.000000 5 N 5.471781 3.866177 5.515478 2.843434 0.000000 6 N 5.993306 5.175621 6.092885 3.092511 1.352354 7 N 7.660533 5.274993 5.430605 4.464066 2.190558 8 N 2.553187 5.243532 7.421433 2.764566 4.375359 9 N 9.348876 12.642949 13.126537 8.980537 10.104957 10 C 7.268703 5.814410 5.997401 4.048138 2.083766 11 C 6.607269 3.970497 5.091899 3.779803 1.344189 12 C 4.096431 3.020933 5.802468 2.419223 1.447644 13 C 4.035579 2.884025 4.879453 1.404452 2.488582 14 C 2.848901 2.997881 5.891240 2.441303 3.846265 15 C 3.717702 3.809032 5.631745 2.953812 5.045625 16 C 1.733276 4.215123 7.178956 2.944355 4.279867 17 C 1.718019 6.318492 9.539346 4.985443 5.939648 18 C 2.539618 6.326657 8.790704 4.078126 5.342797 19 C 8.191635 11.531823 12.233444 7.951528 9.113803 20 C 3.986087 7.607009 9.482427 4.744892 6.035337 21 C 4.704326 8.679781 10.820223 6.054678 7.004463 22 C 6.078639 9.902033 11.610937 6.935516 7.902925 23 C 6.760642 10.171887 11.196282 6.737318 7.950841 24 C 6.292522 9.279626 9.909627 5.591467 7.111849 25 C 4.975501 7.966983 8.981549 4.463030 6.105526 26 C 5.265180 2.373901 3.622769 2.358795 2.976350 27 C 6.429378 3.622440 2.346912 2.646274 3.596940 28 C 7.599728 4.074827 1.344865 4.030536 4.596275 29 C 7.843491 3.614763 2.351546 4.944187 5.069183 30 C 6.923741 2.342259 3.608190 4.795849 4.647346 31 C 5.599875 1.354631 4.065336 3.685039 3.638205 32 H 8.069192 6.889225 6.623313 4.774472 3.125358 33 H 6.765687 3.344404 4.896719 4.259879 2.133187 34 H 4.127231 4.781760 5.735784 0.974256 3.238429 35 H 2.848818 2.275474 6.230740 3.357448 4.114859 36 H 2.453913 7.229250 10.618203 6.047993 6.864914 37 H 4.432357 8.683847 11.343210 6.555991 7.250911 38 H 6.777354 10.756359 12.650041 7.952351 8.740635 39 H 7.114995 9.724811 9.754329 5.780491 7.443886 40 H 4.914954 7.361379 7.989631 3.627732 5.629845 41 H 6.571684 4.511215 2.587096 2.247709 3.718847 42 H 8.877664 4.500901 2.596492 5.987609 6.031079 43 H 7.363063 2.555091 4.506521 5.765269 5.380823 44 H 4.130927 2.333205 6.146291 3.360542 2.075383 45 H 3.541885 3.867867 6.737324 2.709476 2.045847 46 H 4.208356 4.652255 5.517075 2.615871 5.169969 47 H 3.467272 4.384666 6.609535 3.938390 5.954724 48 H 4.613201 3.474773 4.914443 3.348088 5.237616 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472953 6.431739 0.000000 9 N 9.128723 11.227038 7.624316 0.000000 10 C 1.320052 1.359440 5.759325 9.917076 0.000000 11 C 2.203405 1.321498 5.649787 11.283543 2.088229 12 C 2.438197 3.602022 3.345494 9.962265 3.474992 13 C 3.300608 4.375964 2.955664 9.967450 4.273123 14 C 4.630466 5.868198 2.474340 10.036658 5.726758 15 C 5.748303 6.878660 3.182334 10.375305 6.761137 16 C 4.756853 6.436702 1.302944 8.885057 6.015730 17 C 6.083490 8.071500 2.305141 7.760273 7.401577 18 C 5.280593 7.384512 1.379648 6.862064 6.587628 19 C 8.206464 10.360698 6.482071 1.159855 9.079922 20 C 5.645224 7.872701 2.463317 5.387470 6.876001 21 C 6.530224 8.781303 3.726330 4.831205 7.723081 22 C 7.237610 9.493046 4.871033 3.508695 8.324713 23 C 7.161654 9.377046 5.079544 2.595298 8.154346 24 C 6.362096 8.529107 4.247543 3.509285 7.352510 25 C 5.552836 7.737965 2.868478 4.832042 6.672944 26 C 3.993381 4.276022 4.420668 11.308417 4.590006 27 C 4.333481 4.331920 5.187555 11.482217 4.665402 28 C 5.395320 4.861650 6.538617 12.796735 5.476410 29 C 6.089161 5.319259 7.208928 13.881719 6.153942 30 C 5.852979 5.269929 6.681984 13.747491 6.096734 31 C 4.873567 4.766937 5.351295 12.526112 5.363481 32 H 2.099290 2.151360 6.393265 9.637167 1.080834 33 H 3.231563 2.148729 6.123921 12.219900 3.147817 34 H 3.266145 5.015223 1.926479 8.129348 4.388794 35 H 5.106418 6.101191 3.316522 10.930763 6.141723 36 H 6.955214 8.969332 3.347913 7.718616 8.262441 37 H 6.895639 9.101000 4.065795 5.634869 8.113714 38 H 8.056079 10.295316 5.827861 3.491285 9.113213 39 H 6.623194 8.677257 4.887663 3.492293 7.491505 40 H 5.165020 7.235374 2.525458 5.645566 6.255645 41 H 4.126207 4.411372 4.937806 10.681253 4.472490 42 H 7.025214 6.026046 8.283638 14.884222 6.961653 43 H 6.652026 5.947324 7.440760 14.657197 6.870212 44 H 3.262614 3.968893 4.036983 10.875180 4.124930 45 H 2.522282 4.196036 2.737362 9.113506 3.755939 46 H 5.645027 6.909834 3.002251 9.651659 6.642900 47 H 6.656203 7.875425 3.486582 10.576398 7.732211 48 H 6.074742 6.861070 4.184855 11.331599 6.938866 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345954 1.553555 0.000000 14 C 4.760581 2.549290 1.563839 0.000000 15 C 5.839111 3.921333 2.560260 1.535517 0.000000 16 C 5.442979 2.968029 2.521217 1.506478 2.487522 17 C 7.220687 4.774860 4.810238 3.917145 4.684006 18 C 6.668071 4.355203 4.256249 3.668899 4.359722 19 C 10.329559 8.891778 8.888962 8.909410 9.277233 20 C 7.372019 5.318651 5.261219 4.931409 5.495173 21 C 8.340599 6.338531 6.491894 6.137547 6.787164 22 C 9.211365 7.410105 7.553943 7.334021 7.902612 23 C 9.214790 7.603507 7.587680 7.528124 7.942647 24 C 8.347713 6.779786 6.569709 6.589213 6.879352 25 C 7.383603 5.594602 5.322158 5.229837 5.568251 26 C 3.218311 2.512407 1.526218 2.538096 3.003531 27 C 3.605551 3.567735 2.533145 3.629264 3.682347 28 C 4.237265 4.702509 3.806443 4.778971 4.685020 29 C 4.539702 5.064355 4.351015 5.133802 5.126195 30 C 4.232724 4.383405 3.849071 4.427622 4.658891 31 C 3.575771 3.107890 2.562998 3.125088 3.625088 32 H 3.131874 4.461633 5.200922 6.636301 7.615654 33 H 1.080477 2.854960 3.538750 4.813043 5.838132 34 H 4.374194 2.655155 1.924543 2.488235 3.076058 35 H 4.872965 2.750106 2.166483 1.092115 2.154508 36 H 8.144658 5.732863 5.869259 4.953818 5.683920 37 H 8.578774 6.487829 6.781111 6.303474 7.067108 38 H 10.039026 8.262406 8.510319 8.263409 8.883019 39 H 8.601275 7.243042 6.914433 7.064472 7.216441 40 H 6.851177 5.129140 4.619254 4.608390 4.789586 41 H 3.912390 3.807801 2.725391 3.871174 3.833186 42 H 5.363198 6.108932 5.433868 6.185459 6.094064 43 H 4.887646 5.066482 4.698355 5.102192 5.371923 44 H 2.733845 1.090371 2.190336 2.808000 4.226908 45 H 3.309071 1.090316 2.180519 2.761839 4.198603 46 H 6.023184 4.220467 2.781739 2.169498 1.092031 47 H 6.795344 4.715416 3.510909 2.171545 1.092350 48 H 5.800460 4.242392 2.824843 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734913 6.613675 5.702213 0.000000 20 C 3.596572 2.537513 1.474679 4.227616 0.000000 21 C 4.716939 3.034780 2.503548 3.719591 1.400245 22 C 5.972920 4.411633 3.775464 2.453551 2.420878 23 C 6.316452 5.202727 4.266778 1.435443 2.792173 24 C 5.538476 4.939344 3.764797 2.453808 2.421005 25 C 4.155860 3.756631 2.486850 3.720130 1.399857 26 C 3.866640 6.243141 5.748639 10.259119 6.749723 27 C 4.882233 7.240982 6.555131 10.498765 7.364321 28 C 6.137906 8.534836 7.909165 11.834644 8.745844 29 C 6.585732 8.991402 8.551433 12.880101 9.539439 30 C 5.874168 8.214073 7.955374 12.694345 9.080015 31 C 4.527762 6.848249 6.598240 11.451562 7.747400 32 H 6.811811 8.020821 7.118462 8.895273 7.198234 33 H 5.697802 7.609170 7.193380 11.234724 8.049611 34 H 2.453234 4.195551 3.175782 7.072218 3.772570 35 H 2.120047 4.267283 4.329109 9.790091 5.699088 36 H 3.489722 1.079778 2.208769 6.611387 2.940053 37 H 4.822892 2.753567 2.729219 4.584751 2.161130 38 H 6.859533 5.077144 4.648624 2.675347 3.403678 39 H 6.179922 5.875686 4.633383 2.675760 3.403976 40 H 3.778629 4.023011 2.686496 4.593628 2.150926 41 H 4.904164 7.143615 6.283712 9.740898 6.905845 42 H 7.650924 10.059212 9.629278 13.898770 10.611344 43 H 6.517748 8.773106 8.654864 13.586054 9.854578 44 H 3.356433 5.095787 4.951333 9.788072 6.059563 45 H 2.579361 3.930763 3.508945 8.030047 4.423318 46 H 2.771821 4.805873 4.202491 8.590660 5.102972 47 H 2.697439 4.501072 4.416735 9.468517 5.611713 48 H 3.440354 5.716490 5.412540 10.249810 6.538556 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426689 1.399139 0.000000 25 C 2.414385 2.789152 2.407578 1.386122 0.000000 26 C 8.006005 9.042611 8.998326 7.905037 6.702825 27 C 8.679146 9.581459 9.338055 8.132270 7.057052 28 C 10.062344 10.964768 10.698591 9.472666 8.421854 29 C 10.818472 11.820581 11.681281 10.510824 9.378516 30 C 10.293859 11.396506 11.419791 10.343437 9.121514 31 C 8.937351 10.064428 10.147883 9.122154 7.867833 32 H 7.956429 8.390003 8.114241 7.365398 6.877168 33 H 9.046806 10.005108 10.067370 9.182556 8.135145 34 H 5.091944 5.978575 5.818520 4.709423 3.527064 35 H 6.793377 8.061473 8.385743 7.534707 6.162453 36 H 2.942623 4.261967 5.272391 5.281482 4.281289 37 H 1.084400 2.133406 3.385694 3.873385 3.401967 38 H 2.146858 1.083863 2.157564 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147642 40 H 3.395675 3.872704 3.390760 2.142451 1.083569 41 H 8.239360 9.026746 8.651404 7.392875 6.419495 42 H 11.896477 12.887444 12.720142 11.530041 10.419657 43 H 11.021416 12.176235 12.282880 11.252868 9.998207 44 H 6.996895 8.149239 8.469594 7.717655 6.493487 45 H 5.341655 6.429134 6.724710 6.024316 4.851538 46 H 6.461706 7.448861 7.319256 6.159589 4.928102 47 H 6.817033 7.974607 8.117511 7.145029 5.828662 48 H 7.844170 8.946321 8.938187 7.824800 6.542708 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384308 32 H 5.560189 5.493288 6.270963 7.038445 7.091814 33 H 3.049543 3.542902 3.917712 3.899509 3.446036 34 H 3.196782 3.609133 4.993479 5.876980 5.634950 35 H 2.758419 4.040123 4.998659 5.055696 4.099466 36 H 7.296787 8.316172 9.604991 10.031187 9.209377 37 H 8.304640 9.118488 10.487301 11.129046 10.480105 38 H 10.013935 10.597595 11.981781 12.807462 12.337666 39 H 8.132123 8.174927 9.462282 10.593247 10.567479 40 H 5.898399 6.137834 7.480909 8.486474 8.320492 41 H 2.146028 1.081634 2.146000 3.402901 3.867498 42 H 3.908178 3.404864 2.147681 1.083161 2.162233 43 H 3.410119 3.868864 3.377282 2.162213 1.083387 44 H 2.752543 3.992743 4.928278 4.987523 4.058874 45 H 3.461353 4.469159 5.690075 6.121620 5.430934 46 H 3.332390 3.678430 4.770693 5.476146 5.248314 47 H 4.010195 4.743020 5.666762 5.989975 5.425547 48 H 2.668760 3.205885 3.956693 4.270953 3.875642 31 32 33 34 35 31 C 0.000000 32 H 6.400384 0.000000 33 H 2.984016 4.162694 0.000000 34 H 4.434794 5.024612 4.939224 0.000000 35 H 2.823825 7.125647 4.718244 3.491065 0.000000 36 H 7.845902 8.834850 8.538038 5.235771 5.212358 37 H 9.101443 8.414200 9.218526 5.622420 6.806256 38 H 10.990954 9.136461 10.836882 6.999296 8.928250 39 H 9.422658 7.413284 9.462660 4.996022 8.072212 40 H 7.124819 6.524270 7.562859 2.752499 5.623858 41 H 3.367017 5.155043 4.125710 3.169519 4.522619 42 H 3.386795 7.796954 4.661515 6.930390 6.062987 43 H 2.135598 7.884403 3.962107 6.556523 4.572162 44 H 2.821541 5.160972 2.696453 3.633614 2.562778 45 H 4.113803 4.605199 3.796817 2.539774 3.070235 46 H 4.258953 7.389617 6.179868 2.648065 3.061399 47 H 4.432705 8.586351 6.758257 3.889292 2.512526 48 H 3.076784 7.833449 5.640692 3.743055 2.474028 36 37 38 39 40 36 H 0.000000 37 H 2.336594 0.000000 38 H 4.726902 2.457403 0.000000 39 H 6.291847 4.957326 4.303442 0.000000 40 H 4.747470 4.298084 4.956549 2.472128 0.000000 41 H 8.219352 8.790210 10.065194 7.333042 5.455571 42 H 11.095113 12.212116 13.878830 11.571701 9.507913 43 H 9.719358 11.123962 13.085626 11.529308 9.238711 44 H 5.985888 7.000262 8.945445 8.242344 6.075914 45 H 4.836289 5.447310 7.241153 6.598883 4.561215 46 H 5.816734 6.899186 8.475807 6.380848 4.040756 47 H 5.393039 7.007444 8.908436 7.556051 5.157855 48 H 6.714306 8.125863 9.936824 8.085851 5.700285 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475548 5.984469 4.538679 0.000000 45 H 4.538523 7.176785 6.087470 1.771965 0.000000 46 H 3.518049 6.436027 6.082746 4.762086 4.411240 47 H 4.911899 6.909435 6.005975 4.907006 4.852958 48 H 3.563897 5.172192 4.573839 4.424164 4.756208 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319167 0.0729737 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4781442282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4356881066 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000016 0.000008 -0.000008 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3673 3560. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000116 0.000001692 0.000001349 2 9 0.000000473 0.000001890 0.000001257 3 9 -0.000001503 -0.000000582 -0.000000819 4 8 -0.000000747 -0.000000271 -0.000000144 5 7 0.000001624 -0.000001022 0.000000228 6 7 0.000001434 -0.000001174 -0.000000481 7 7 0.000002678 -0.000000983 -0.000001031 8 7 -0.000000223 0.000000369 0.000000340 9 7 0.000000185 -0.000003197 -0.000001848 10 6 0.000001628 -0.000001886 -0.000000232 11 6 0.000001545 -0.000000500 0.000000509 12 6 0.000001189 0.000000303 0.000000298 13 6 0.000000136 0.000000922 0.000000133 14 6 -0.000000667 0.000000955 0.000000457 15 6 -0.000001564 0.000001425 0.000000488 16 6 -0.000000197 0.000001237 0.000000812 17 6 0.000000251 0.000001375 0.000000779 18 6 -0.000000044 0.000000396 -0.000000001 19 6 -0.000000362 -0.000002310 -0.000001765 20 6 -0.000000185 -0.000000238 -0.000000267 21 6 0.000000433 -0.000000346 -0.000000208 22 6 0.000000496 -0.000001113 -0.000000514 23 6 -0.000000103 -0.000001822 -0.000001095 24 6 -0.000000659 -0.000001661 -0.000001352 25 6 -0.000000364 -0.000000994 -0.000000682 26 6 -0.000000482 0.000000682 0.000000213 27 6 -0.000001153 0.000000037 0.000000107 28 6 -0.000001065 0.000000066 -0.000000454 29 6 -0.000001036 0.000000946 0.000000403 30 6 -0.000000137 0.000001337 0.000000815 31 6 0.000000227 0.000000973 0.000000682 32 1 0.000002333 -0.000002436 -0.000001082 33 1 0.000001774 0.000000004 0.000000277 34 1 -0.000000258 -0.000000404 -0.000000267 35 1 -0.000000229 0.000001691 0.000001062 36 1 0.000000415 0.000001393 0.000001065 37 1 0.000000901 0.000000056 0.000000277 38 1 0.000000877 -0.000001166 -0.000000549 39 1 -0.000001038 -0.000002175 -0.000001608 40 1 -0.000001010 -0.000000959 -0.000000771 41 1 -0.000001060 -0.000000658 -0.000000570 42 1 -0.000000961 0.000000838 0.000000316 43 1 -0.000000045 0.000001884 0.000001185 44 1 0.000001345 0.000000816 0.000000939 45 1 0.000001351 0.000000351 0.000000345 46 1 -0.000002123 0.000000880 0.000000014 47 1 -0.000002052 0.000001848 0.000000764 48 1 -0.000001912 0.000001530 0.000000627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003197 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000595 RMS 0.000000144 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 DE= 1.41D-10 DEPred=-1.23D-11 R=-1.15D+01 Trust test=-1.15D+01 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00002 0.00010 0.00087 0.00141 Eigenvalues --- 0.00289 0.00459 0.00522 0.00643 0.00943 Eigenvalues --- 0.01142 0.01313 0.01406 0.01537 0.01728 Eigenvalues --- 0.01768 0.01838 0.01901 0.02017 0.02031 Eigenvalues --- 0.02050 0.02159 0.02184 0.02198 0.02226 Eigenvalues --- 0.02262 0.02331 0.02464 0.02593 0.02785 Eigenvalues --- 0.02951 0.02975 0.03237 0.03505 0.03913 Eigenvalues --- 0.04223 0.04538 0.04675 0.04964 0.05193 Eigenvalues --- 0.05236 0.05560 0.05783 0.06233 0.06440 Eigenvalues --- 0.07368 0.07496 0.07992 0.08417 0.08824 Eigenvalues --- 0.10123 0.10579 0.11484 0.12014 0.12806 Eigenvalues --- 0.13337 0.13895 0.14179 0.14355 0.14837 Eigenvalues --- 0.14866 0.15586 0.15728 0.15753 0.15865 Eigenvalues --- 0.16112 0.16635 0.17357 0.17601 0.18302 Eigenvalues --- 0.18796 0.19880 0.20189 0.20530 0.20863 Eigenvalues --- 0.21145 0.22026 0.22208 0.22747 0.22914 Eigenvalues --- 0.23476 0.24334 0.24683 0.25088 0.25672 Eigenvalues --- 0.26338 0.26985 0.28086 0.28909 0.29762 Eigenvalues --- 0.30230 0.30400 0.31777 0.32211 0.33146 Eigenvalues --- 0.33558 0.33771 0.34266 0.34476 0.34564 Eigenvalues --- 0.34772 0.34958 0.35209 0.35267 0.35391 Eigenvalues --- 0.35512 0.35571 0.35702 0.35770 0.35916 Eigenvalues --- 0.36266 0.36536 0.37487 0.38240 0.39016 Eigenvalues --- 0.40224 0.40611 0.41678 0.42349 0.42934 Eigenvalues --- 0.43330 0.43869 0.44353 0.44790 0.46153 Eigenvalues --- 0.46819 0.47364 0.48391 0.48836 0.49652 Eigenvalues --- 0.49825 0.51676 0.52725 0.54085 0.58081 Eigenvalues --- 0.60134 0.64434 1.26069 Eigenvalue 1 is 2.07D-07 Eigenvector: D73 D74 D14 D75 D16 1 0.39956 0.33422 -0.24307 0.23917 -0.20229 D15 D76 D5 D12 D72 1 -0.19322 0.17383 0.16472 -0.15120 0.14694 Eigenvalue 2 is 1.52D-05 Eigenvector: D61 D58 D62 D55 D60 1 -0.24143 -0.22932 -0.22390 -0.21997 -0.21522 D59 D57 D56 D52 D54 1 -0.21180 -0.20311 -0.20244 -0.19546 -0.19375 Eigenvalue 3 is 9.94D-05 Eigenvector: D65 D67 D66 D63 D68 1 -0.33268 -0.29915 -0.27861 -0.27323 -0.24508 D64 D106 D53 D89 D115 1 -0.21916 -0.18266 0.14234 -0.13854 -0.12460 En-DIIS/RFO-DIIS IScMMF= 0 using points: 240 239 238 237 236 RFO step: Lambda=-1.39152542D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.32459 0.40107 0.01510 0.24658 0.01265 Iteration 1 RMS(Cart)= 0.00046635 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00004 0.00004 3.27546 R2 3.24659 0.00000 0.00000 -0.00001 -0.00001 3.24658 R3 2.55988 0.00000 0.00000 0.00001 0.00001 2.55989 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54142 R5 2.65403 0.00000 0.00000 -0.00001 -0.00001 2.65402 R6 1.84108 0.00000 0.00000 -0.00001 -0.00001 1.84106 R7 2.55558 0.00000 0.00000 -0.00005 -0.00005 2.55553 R8 2.54015 0.00000 0.00000 0.00001 0.00001 2.54016 R9 2.73565 0.00000 0.00000 -0.00001 -0.00001 2.73564 R10 2.49454 0.00000 0.00000 -0.00005 -0.00005 2.49449 R11 2.56897 0.00000 0.00000 0.00006 0.00006 2.56903 R12 2.49727 0.00000 0.00000 0.00003 0.00003 2.49730 R13 2.46221 0.00000 0.00000 0.00002 0.00002 2.46223 R14 2.60716 0.00000 0.00000 -0.00006 -0.00006 2.60709 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19180 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00003 0.00003 2.04183 R18 2.93579 0.00000 0.00000 -0.00002 -0.00002 2.93578 R19 2.06050 0.00000 0.00000 0.00001 0.00001 2.06051 R20 2.06040 0.00000 0.00000 -0.00001 -0.00001 2.06039 R21 2.95523 0.00000 0.00000 0.00009 0.00009 2.95532 R22 2.88413 0.00000 0.00000 -0.00003 -0.00003 2.88410 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90169 R24 2.84683 0.00000 0.00000 0.00003 0.00003 2.84686 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 -0.00001 -0.00001 2.06363 R27 2.06424 0.00000 0.00000 0.00002 0.00002 2.06426 R28 2.06411 0.00000 0.00000 -0.00001 -0.00001 2.06409 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00001 0.00001 2.04050 R31 2.78674 0.00000 0.00000 -0.00002 -0.00002 2.78672 R32 2.71259 0.00000 0.00000 0.00001 0.00001 2.71261 R33 2.64608 0.00000 0.00000 -0.00001 -0.00001 2.64607 R34 2.64535 0.00000 0.00000 0.00001 0.00001 2.64535 R35 2.61841 0.00000 0.00000 0.00002 0.00002 2.61843 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 -0.00004 -0.00003 2.64499 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00001 0.00001 2.64400 R40 2.61939 0.00000 0.00000 -0.00002 -0.00002 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04842 R42 2.04765 0.00000 0.00000 -0.00001 -0.00001 2.04764 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 -0.00007 -0.00007 2.63587 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00002 0.00002 2.04401 R47 2.61718 0.00000 0.00000 0.00001 0.00001 2.61718 R48 2.62747 0.00000 0.00000 -0.00006 -0.00006 2.62741 R49 2.04688 0.00000 0.00000 -0.00001 -0.00001 2.04687 R50 2.61596 0.00000 0.00000 0.00001 0.00000 2.61597 R51 2.04730 0.00000 0.00000 -0.00001 -0.00001 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00008 0.00008 1.86075 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91281 A4 2.11294 0.00000 0.00000 -0.00002 -0.00002 2.11292 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00001 0.00001 1.78838 A7 1.78571 0.00000 0.00000 -0.00005 -0.00004 1.78567 A8 1.95768 0.00000 0.00000 0.00001 0.00001 1.95768 A9 2.00895 0.00000 0.00000 0.00002 0.00002 2.00896 A10 2.12276 0.00000 0.00000 0.00003 0.00003 2.12280 A11 2.15145 0.00000 0.00000 -0.00005 -0.00005 2.15140 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00001 0.00001 2.14438 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20984 A15 1.95449 0.00000 0.00000 -0.00003 -0.00003 1.95447 A16 1.90068 0.00000 0.00000 0.00006 0.00006 1.90074 A17 1.86025 0.00000 0.00000 -0.00005 -0.00005 1.86019 A18 1.93132 0.00000 0.00000 0.00005 0.00004 1.93136 A19 1.91787 0.00000 0.00000 -0.00003 -0.00003 1.91785 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92945 0.00000 0.00000 -0.00006 -0.00006 1.92939 A23 1.86962 0.00000 0.00000 0.00001 0.00000 1.86963 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90809 0.00000 0.00000 0.00003 0.00003 1.90811 A26 1.92753 0.00000 0.00000 0.00003 0.00003 1.92757 A27 1.94411 0.00000 0.00000 -0.00005 -0.00005 1.94406 A28 1.92663 0.00000 0.00000 -0.00005 -0.00006 1.92658 A29 1.88490 0.00000 0.00000 0.00003 0.00004 1.88493 A30 1.91484 0.00000 0.00000 0.00005 0.00005 1.91489 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00003 0.00003 1.88997 A33 1.92283 0.00000 0.00000 0.00004 0.00004 1.92287 A34 1.92533 0.00000 0.00000 0.00001 0.00001 1.92534 A35 1.92877 0.00000 0.00000 -0.00003 -0.00003 1.92874 A36 1.89867 0.00000 0.00000 -0.00002 -0.00002 1.89866 A37 1.89666 0.00000 0.00000 0.00001 0.00001 1.89667 A38 1.89084 0.00000 0.00000 -0.00002 -0.00002 1.89082 A39 1.98477 0.00000 0.00000 -0.00003 -0.00003 1.98474 A40 2.14636 0.00000 0.00000 0.00004 0.00004 2.14640 A41 2.15197 0.00000 0.00000 -0.00002 -0.00002 2.15195 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92594 A43 2.10975 0.00000 0.00000 0.00003 0.00003 2.10978 A44 2.24727 0.00000 0.00000 -0.00002 -0.00002 2.24725 A45 1.99295 0.00000 0.00000 0.00003 0.00003 1.99298 A46 2.08175 0.00000 0.00000 -0.00003 -0.00003 2.08172 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00001 0.00001 2.11337 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00001 0.00000 2.07646 A54 2.08795 0.00000 0.00000 0.00000 -0.00001 2.08794 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09598 A57 2.09185 0.00000 0.00000 0.00001 0.00001 2.09186 A58 2.09287 0.00000 0.00000 -0.00002 -0.00002 2.09285 A59 2.09846 0.00000 0.00000 0.00001 0.00001 2.09847 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08789 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00001 2.09959 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 -0.00001 -0.00001 2.08524 A65 2.09159 0.00000 0.00000 0.00001 0.00001 2.09160 A66 2.09923 0.00000 0.00000 -0.00001 -0.00001 2.09923 A67 2.13976 0.00000 0.00000 0.00002 0.00002 2.13978 A68 2.04378 0.00000 0.00000 -0.00001 -0.00001 2.04376 A69 2.09304 0.00000 0.00000 0.00001 0.00001 2.09305 A70 2.08883 0.00000 0.00000 -0.00001 -0.00001 2.08882 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00002 0.00002 2.06894 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 -0.00002 -0.00002 2.13821 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10252 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 -0.00001 -0.00001 2.11828 A80 2.08327 0.00000 0.00000 0.00001 0.00001 2.08327 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 -0.00002 -0.00002 2.05167 A83 2.14768 0.00000 0.00000 0.00002 0.00002 2.14770 A84 3.14148 0.00000 0.00000 0.00013 0.00013 3.14162 A85 3.14191 0.00000 0.00000 0.00007 0.00007 3.14197 D1 0.00025 0.00000 0.00000 0.00010 0.00010 0.00035 D2 3.12763 0.00000 0.00000 -0.00002 -0.00001 3.12761 D3 0.00807 0.00000 0.00000 -0.00013 -0.00013 0.00795 D4 -3.11308 0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.26405 0.00000 -0.00001 -0.00023 -0.00024 1.26381 D6 -0.84941 0.00000 -0.00001 -0.00019 -0.00020 -0.84961 D7 -2.95043 0.00000 -0.00001 -0.00020 -0.00021 -2.95063 D8 0.00509 0.00000 0.00000 -0.00004 -0.00004 0.00505 D9 3.08664 0.00000 0.00000 -0.00023 -0.00023 3.08641 D10 -0.00611 0.00000 0.00000 0.00008 0.00008 -0.00602 D11 -3.14019 0.00000 0.00000 -0.00003 -0.00003 -3.14023 D12 -3.08129 0.00000 0.00000 0.00030 0.00030 -3.08100 D13 0.06781 0.00000 0.00000 0.00018 0.00018 0.06799 D14 -1.58285 0.00000 0.00000 0.00038 0.00039 -1.58246 D15 2.55871 0.00000 0.00000 0.00030 0.00030 2.55901 D16 0.51499 0.00000 0.00000 0.00030 0.00030 0.51529 D17 1.48570 0.00000 0.00000 0.00015 0.00015 1.48585 D18 -0.65593 0.00000 0.00001 0.00006 0.00007 -0.65586 D19 -2.69965 0.00000 0.00000 0.00007 0.00007 -2.69958 D20 -0.00262 0.00000 0.00000 -0.00001 -0.00001 -0.00263 D21 3.13199 0.00000 0.00000 0.00005 0.00005 3.13204 D22 -0.00087 0.00000 0.00000 0.00006 0.00006 -0.00081 D23 -3.13535 0.00000 0.00000 0.00000 0.00000 -3.13535 D24 0.00414 0.00000 0.00000 -0.00008 -0.00008 0.00405 D25 3.13788 0.00000 0.00000 0.00003 0.00004 3.13791 D26 -0.00852 0.00000 0.00000 -0.00005 -0.00005 -0.00857 D27 -3.13584 0.00000 0.00000 0.00007 0.00007 -3.13577 D28 0.01515 0.00000 0.00000 -0.00006 -0.00005 0.01510 D29 -3.13631 0.00000 0.00000 0.00014 0.00014 -3.13617 D30 0.95245 0.00000 -0.00001 -0.00006 -0.00007 0.95238 D31 3.07461 0.00000 -0.00001 -0.00014 -0.00015 3.07446 D32 -1.09228 0.00000 -0.00001 -0.00008 -0.00009 -1.09236 D33 3.07659 0.00000 -0.00001 0.00004 0.00002 3.07661 D34 -1.08444 0.00000 -0.00001 -0.00004 -0.00005 -1.08450 D35 1.03186 0.00000 -0.00001 0.00001 0.00000 1.03187 D36 -1.11144 0.00000 -0.00001 0.00004 0.00003 -1.11141 D37 1.01071 0.00000 -0.00001 -0.00004 -0.00004 1.01067 D38 3.12702 0.00000 -0.00001 0.00002 0.00001 3.12703 D39 -1.04222 0.00000 0.00000 0.00010 0.00010 -1.04212 D40 1.08957 0.00000 0.00000 0.00009 0.00008 1.08965 D41 -3.13050 0.00000 0.00000 0.00011 0.00011 -3.13038 D42 3.12837 0.00000 0.00000 0.00014 0.00014 3.12851 D43 -1.02303 0.00000 0.00000 0.00013 0.00013 -1.02290 D44 1.04009 0.00000 0.00000 0.00015 0.00015 1.04024 D45 1.02380 0.00000 0.00000 0.00009 0.00009 1.02389 D46 -3.12759 0.00000 0.00000 0.00007 0.00007 -3.12752 D47 -1.06447 0.00000 0.00000 0.00010 0.00010 -1.06437 D48 -0.02884 0.00000 0.00000 -0.00016 -0.00016 -0.02900 D49 -3.13852 0.00000 0.00000 -0.00008 -0.00008 -3.13860 D50 2.04341 0.00000 -0.00001 -0.00014 -0.00014 2.04327 D51 -1.06627 0.00000 -0.00001 -0.00006 -0.00007 -1.06633 D52 -2.13107 0.00000 0.00000 -0.00010 -0.00011 -2.13118 D53 1.04244 0.00000 0.00000 -0.00003 -0.00003 1.04241 D54 1.00701 0.00000 0.00000 -0.00021 -0.00021 1.00680 D55 3.10349 0.00000 0.00000 -0.00020 -0.00020 3.10329 D56 -1.08917 0.00000 0.00000 -0.00023 -0.00023 -1.08940 D57 -1.13158 0.00000 0.00000 -0.00014 -0.00014 -1.13172 D58 0.96490 0.00000 0.00000 -0.00013 -0.00012 0.96478 D59 3.05543 0.00000 0.00000 -0.00016 -0.00016 3.05527 D60 3.08497 0.00000 0.00000 -0.00020 -0.00020 3.08477 D61 -1.10173 0.00000 0.00000 -0.00019 -0.00019 -1.10192 D62 0.98880 0.00000 0.00000 -0.00023 -0.00022 0.98857 D63 2.36967 0.00000 0.00002 0.00003 0.00005 2.36972 D64 -0.78749 0.00000 0.00002 -0.00010 -0.00008 -0.78757 D65 -1.76458 0.00000 0.00001 -0.00004 -0.00002 -1.76461 D66 1.36144 0.00000 0.00001 -0.00017 -0.00015 1.36128 D67 0.30965 0.00000 0.00001 0.00000 0.00002 0.30966 D68 -2.84752 0.00000 0.00001 -0.00012 -0.00011 -2.84763 D69 -0.01466 0.00000 0.00000 0.00013 0.00013 -0.01453 D70 3.13764 0.00000 0.00000 -0.00008 -0.00008 3.13756 D71 3.10443 0.00000 0.00000 -0.00001 -0.00001 3.10442 D72 -0.02645 0.00000 0.00000 -0.00022 -0.00022 -0.02667 D73 2.83199 0.00000 0.00001 -0.00061 -0.00060 2.83139 D74 -0.30740 0.00000 0.00001 -0.00050 -0.00049 -0.30788 D75 -0.32080 0.00000 0.00001 -0.00039 -0.00038 -0.32119 D76 2.82300 0.00000 0.00001 -0.00028 -0.00027 2.82273 D77 3.13257 0.00000 0.00000 0.00011 0.00012 3.13269 D78 -0.02757 0.00000 0.00000 0.00013 0.00013 -0.02744 D79 -0.01122 0.00000 0.00000 0.00000 0.00001 -0.01121 D80 3.11183 0.00000 0.00000 0.00002 0.00002 3.11184 D81 -3.13621 0.00000 0.00000 -0.00012 -0.00012 -3.13633 D82 -0.00112 0.00000 0.00000 -0.00019 -0.00020 -0.00131 D83 0.00755 0.00000 0.00000 -0.00001 -0.00001 0.00753 D84 -3.14054 0.00000 0.00000 -0.00008 -0.00009 -3.14063 D85 0.00728 0.00000 0.00000 0.00001 0.00001 0.00729 D86 3.13920 0.00000 0.00000 -0.00003 -0.00004 3.13917 D87 -3.11601 0.00000 0.00000 0.00000 0.00000 -3.11602 D88 0.01591 0.00000 0.00000 -0.00005 -0.00005 0.01586 D89 3.13799 0.00000 0.00000 -0.00010 -0.00010 3.13789 D90 0.00041 0.00000 0.00000 -0.00002 -0.00002 0.00039 D91 0.00605 0.00000 0.00000 -0.00005 -0.00005 0.00599 D92 -3.13153 0.00000 0.00000 0.00003 0.00003 -3.13150 D93 3.14158 0.00000 0.00000 0.00009 0.00009 -3.14151 D94 0.00315 0.00000 0.00000 0.00010 0.00011 0.00325 D95 -0.00403 0.00000 0.00000 0.00001 0.00001 -0.00401 D96 3.14073 0.00000 0.00000 0.00002 0.00002 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13508 0.00000 0.00000 0.00008 0.00008 -3.13501 D99 3.13841 0.00000 0.00000 -0.00001 -0.00001 3.13840 D100 0.00334 0.00000 0.00000 0.00007 0.00007 0.00341 D101 -3.10964 0.00000 0.00000 0.00003 0.00003 -3.10961 D102 0.02718 0.00000 0.00000 0.00008 0.00008 0.02726 D103 0.00175 0.00000 0.00000 -0.00004 -0.00004 0.00171 D104 3.13857 0.00000 0.00000 0.00001 0.00001 3.13857 D105 -0.02216 0.00000 0.00000 -0.00005 -0.00005 -0.02221 D106 3.10870 0.00000 0.00000 -0.00003 -0.00003 3.10867 D107 -3.13280 0.00000 0.00000 0.00002 0.00003 -3.13277 D108 -0.00193 0.00000 0.00000 0.00005 0.00005 -0.00189 D109 3.13918 0.00000 0.00000 0.00007 0.00007 3.13925 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00239 0.00000 0.00000 0.00002 0.00002 0.00242 D112 -3.13721 0.00000 0.00000 -0.00004 -0.00004 -3.13725 D113 -3.14043 0.00000 0.00000 -0.00004 -0.00004 -3.14047 D114 0.00061 0.00000 0.00000 -0.00005 -0.00005 0.00056 D115 -0.00083 0.00000 0.00000 0.00003 0.00002 -0.00081 D116 3.14021 0.00000 0.00000 0.00001 0.00001 3.14022 D117 0.00068 0.00000 0.00000 -0.00002 -0.00002 0.00067 D118 3.14116 0.00000 0.00000 0.00004 0.00004 3.14120 D119 -3.14035 0.00000 0.00000 -0.00001 -0.00001 -3.14036 D120 0.00012 0.00000 0.00000 0.00005 0.00005 0.00017 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 -0.00002 -0.00002 0.00070 D123 -0.00873 0.00000 0.00000 -0.00005 -0.00005 -0.00878 D124 -3.13978 0.00000 0.00000 -0.00007 -0.00007 -3.13985 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002521 0.000006 NO RMS Displacement 0.000466 0.000004 NO Predicted change in Energy=-2.872034D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993119 7.927385 6.677050 2 9 0 -2.007292 10.812184 2.835595 3 9 0 2.412083 9.470147 -0.000039 4 8 0 1.072795 8.393329 4.470979 5 7 0 1.117204 11.169275 5.084812 6 7 0 2.151518 10.905631 5.915160 7 7 0 2.700190 12.549914 4.463019 8 7 0 -0.511546 7.358064 6.486085 9 7 0 3.790346 4.283077 11.978471 10 6 0 3.071612 11.758086 5.503799 11 6 0 1.464452 12.144904 4.227823 12 6 0 -0.105067 10.395941 5.145336 13 6 0 -0.064647 9.168952 4.193302 14 6 0 -1.365358 8.319261 4.371961 15 6 0 -1.373682 7.104071 3.433329 16 6 0 -1.499542 7.859159 5.800185 17 6 0 -2.209422 7.235489 8.040381 18 6 0 -0.891113 7.006947 7.765139 19 6 0 2.998207 4.745220 11.268402 20 6 0 0.109587 6.429012 8.681236 21 6 0 -0.108206 6.399088 10.064108 22 6 0 0.833152 5.844516 10.916294 23 6 0 2.017673 5.316776 10.389543 24 6 0 2.251159 5.348932 9.010392 25 6 0 1.300356 5.902320 8.167157 26 6 0 0.062300 9.652469 2.751294 27 6 0 1.187935 9.325796 1.997129 28 6 0 1.313269 9.800191 0.701629 29 6 0 0.352877 10.600729 0.105907 30 6 0 -0.775726 10.932809 0.846913 31 6 0 -0.899425 10.457794 2.141276 32 1 0 4.042689 11.814971 5.974944 33 1 0 0.795205 12.524619 3.469280 34 1 0 0.904788 7.946652 5.320340 35 1 0 -2.220010 8.956760 4.135566 36 1 0 -2.757897 7.021799 8.945616 37 1 0 -1.011264 6.826467 10.485725 38 1 0 0.658814 5.826848 11.985895 39 1 0 3.169762 4.940189 8.605289 40 1 0 1.474913 5.923480 7.097953 41 1 0 1.961289 8.705816 2.430142 42 1 0 0.485418 10.954401 -0.909267 43 1 0 -1.559119 11.556002 0.432610 44 1 0 -0.946312 11.045092 4.900733 45 1 0 -0.210606 10.061084 6.177571 46 1 0 -0.494344 6.482372 3.614353 47 1 0 -2.270130 6.502462 3.599769 48 1 0 -1.365129 7.426528 2.389774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904151 0.000000 3 F 8.728106 5.419664 0.000000 4 O 4.649248 4.244087 4.789909 0.000000 5 N 5.471730 3.866390 5.515383 2.843350 0.000000 6 N 5.993138 5.175727 6.092461 3.092081 1.352328 7 N 7.660514 5.275283 5.430180 4.463819 2.190579 8 N 2.553194 5.243499 7.421476 2.764519 4.375125 9 N 9.348874 12.642548 13.125929 8.980072 10.103858 10 C 7.268545 5.814578 5.996822 4.047664 2.083737 11 C 6.607277 3.970825 5.091870 3.779793 1.344196 12 C 4.096432 3.021030 5.802415 2.419209 1.447638 13 C 4.035646 2.883999 4.879449 1.404447 2.488545 14 C 2.848966 2.997860 5.891348 2.441286 3.846277 15 C 3.717815 3.809048 5.631905 2.953668 5.045572 16 C 1.733297 4.215087 7.179045 2.944324 4.279718 17 C 1.718014 6.318497 9.539411 4.985397 5.939403 18 C 2.539601 6.326617 8.790703 4.078049 5.342515 19 C 8.191622 11.531492 12.232998 7.951155 9.112817 20 C 3.986059 7.606898 9.482327 4.744742 6.034870 21 C 4.704315 8.679479 10.819904 6.054326 7.003550 22 C 6.078642 9.901694 11.610536 6.935125 7.901894 23 C 6.760616 10.171627 11.195957 6.737015 7.950016 24 C 6.292484 9.279528 9.909499 5.591347 7.111429 25 C 4.975463 7.966985 8.981560 4.463031 6.105343 26 C 5.265269 2.373869 3.622783 2.358782 2.976378 27 C 6.429497 3.622410 2.346924 2.646259 3.596832 28 C 7.599871 4.074809 1.344864 4.030519 4.596208 29 C 7.843620 3.614735 2.351546 4.944163 5.069214 30 C 6.923865 2.342256 3.608162 4.795816 4.647461 31 C 5.599980 1.354637 4.065312 3.684995 3.638324 32 H 8.069007 6.889366 6.622499 4.773868 3.125335 33 H 6.765777 3.344844 4.896965 4.260049 2.133210 34 H 4.127313 4.781782 5.735800 0.974249 3.238192 35 H 2.848938 2.275472 6.230817 3.357458 4.115007 36 H 2.453937 7.229300 10.618278 6.047948 6.864675 37 H 4.432355 8.683461 11.342821 6.555572 7.249842 38 H 6.777367 10.755914 12.649514 7.951866 8.739370 39 H 7.114953 9.724792 9.754295 5.780482 7.443673 40 H 4.914886 7.361581 7.989908 3.628064 5.630192 41 H 6.571783 4.511187 2.587121 2.247684 3.718653 42 H 8.877796 4.500869 2.596487 5.987583 6.031112 43 H 7.363168 2.555085 4.506486 5.765231 5.381007 44 H 4.130959 2.333393 6.146286 3.360555 2.075428 45 H 3.541825 3.867950 6.737252 2.709425 2.045798 46 H 4.208568 4.652177 5.517060 2.615624 5.169758 47 H 3.467387 4.384832 6.609758 3.938214 5.954706 48 H 4.613235 3.474737 4.914766 3.348073 5.237687 6 7 8 9 10 6 N 0.000000 7 N 2.261287 0.000000 8 N 4.472482 6.431435 0.000000 9 N 9.127306 11.225464 7.624180 0.000000 10 C 1.320027 1.359474 5.758828 9.915327 0.000000 11 C 2.203397 1.321514 5.649615 11.282315 2.088230 12 C 2.438153 3.602031 3.345374 9.961580 3.474943 13 C 3.300338 4.375840 2.955653 9.967026 4.272838 14 C 4.630246 5.868168 2.474351 10.036486 5.726541 15 C 5.747902 6.878511 3.182313 10.375194 6.760721 16 C 4.756516 6.436532 1.302955 8.884959 6.015391 17 C 6.083116 8.071241 2.305135 7.760316 7.401180 18 C 5.280129 7.384168 1.379614 6.862047 6.587122 19 C 8.205166 10.359310 6.481965 1.159853 9.078344 20 C 5.644535 7.872104 2.463257 5.387465 6.875226 21 C 6.529093 8.780202 3.726201 4.831252 7.721822 22 C 7.236319 9.491731 4.870913 3.508747 8.323228 23 C 7.160539 9.375916 5.079448 2.595302 8.153021 24 C 6.361390 8.528444 4.247502 3.509222 7.351638 25 C 5.552395 7.737615 2.868480 4.831989 6.672393 26 C 3.993155 4.275939 4.420663 11.307940 4.589757 27 C 4.333051 4.331566 5.187575 11.481670 4.664870 28 C 5.394957 4.861335 6.538644 12.796157 5.475944 29 C 6.088964 5.319176 7.208937 13.881163 6.153718 30 C 5.852916 5.270033 6.681980 13.746983 6.096695 31 C 4.873501 4.767042 5.351275 12.525634 5.363437 32 H 2.099286 2.151362 6.392679 9.635115 1.080834 33 H 3.231568 2.148750 6.123888 12.218847 3.147836 34 H 3.265532 5.014827 1.926500 8.128895 4.388144 35 H 5.106398 6.101340 3.316567 10.930638 6.141723 36 H 6.954866 8.969082 3.347903 7.718698 8.262063 37 H 6.894406 9.099765 4.065640 5.634943 8.112357 38 H 8.054565 10.293711 5.827716 3.491386 9.111462 39 H 6.622697 8.676797 4.887655 3.492173 7.490834 40 H 5.165135 7.235593 2.525556 5.645495 6.255670 41 H 4.125617 4.410856 4.937815 10.680668 4.471749 42 H 7.025032 6.025972 8.283647 14.883646 6.961446 43 H 6.652079 5.947585 7.440742 14.656709 6.870332 44 H 3.262676 3.969012 4.036897 10.874518 4.125017 45 H 2.522251 4.196034 2.737163 9.112816 3.755895 46 H 5.644423 6.909439 3.002328 9.651629 6.642229 47 H 6.655816 7.875339 3.486472 10.576279 7.731826 48 H 6.074480 6.861068 4.184860 11.331519 6.938604 11 12 13 14 15 11 C 0.000000 12 C 2.522715 0.000000 13 C 3.345986 1.553545 0.000000 14 C 4.760687 2.549321 1.563886 0.000000 15 C 5.839197 3.921321 2.560247 1.535509 0.000000 16 C 5.442903 2.967937 2.521220 1.506493 2.487570 17 C 7.220478 4.774731 4.810235 3.917182 4.684086 18 C 6.667825 4.355056 4.256211 3.668887 4.359689 19 C 10.328479 8.891169 8.888617 8.909285 9.277174 20 C 7.371565 5.318382 5.261101 4.931365 5.495119 21 C 8.339657 6.337915 6.491565 6.137429 6.787170 22 C 9.210270 7.409432 7.553578 7.333901 7.902618 23 C 9.213912 7.603003 7.587405 7.528021 7.942584 24 C 8.347281 6.779584 6.569616 6.589164 6.879216 25 C 7.383436 5.594573 5.322184 5.229832 5.568107 26 C 3.218447 2.512409 1.526202 2.538151 3.003590 27 C 3.605527 3.567671 2.533129 3.629359 3.682475 28 C 4.237284 4.702460 3.806429 4.779072 4.685185 29 C 4.539853 5.064335 4.350989 5.133872 5.126339 30 C 4.232981 4.383429 3.849045 4.427670 4.659006 31 C 3.576022 3.107927 2.562963 3.125120 3.625159 32 H 3.131867 4.461589 5.200565 6.636001 7.615081 33 H 1.080492 2.854982 3.538934 4.813304 5.838468 34 H 4.374029 2.655080 1.924587 2.488337 3.076066 35 H 4.873195 2.750247 2.166552 1.092116 2.154499 36 H 8.144446 5.732753 5.869271 4.953876 5.684024 37 H 8.577661 6.487071 6.780701 6.303326 7.067156 38 H 10.037657 8.261560 8.509851 8.263255 8.883059 39 H 8.601058 7.242997 6.914439 7.064454 7.216263 40 H 6.851560 5.129519 4.619560 4.608464 4.789338 41 H 3.912266 3.807706 2.725371 3.871261 3.833276 42 H 5.363348 6.108909 5.433840 6.185524 6.094213 43 H 4.887988 5.066536 4.698325 5.102207 5.372000 44 H 2.733894 1.090376 2.190363 2.808087 4.227005 45 H 3.309024 1.090311 2.180488 2.761815 4.198516 46 H 6.023080 4.220363 2.781642 2.169515 1.092024 47 H 6.795491 4.715448 3.510926 2.171555 1.092362 48 H 5.800692 4.242439 2.824891 2.173945 1.092271 16 17 18 19 20 16 C 0.000000 17 C 2.431332 0.000000 18 C 2.226544 1.365990 0.000000 19 C 7.734840 6.613695 5.702198 0.000000 20 C 3.596536 2.537500 1.474668 4.227612 0.000000 21 C 4.716849 3.034823 2.503537 3.719597 1.400237 22 C 5.972840 4.411682 3.775462 2.453547 2.420881 23 C 6.316385 5.202726 4.266757 1.435449 2.792163 24 C 5.538449 4.939312 3.764776 2.453805 2.421001 25 C 4.155863 3.756588 2.486836 3.720121 1.399862 26 C 3.866659 6.243153 5.748603 10.258741 6.749603 27 C 4.882294 7.241017 6.555109 10.498346 7.364203 28 C 6.137979 8.534890 7.909152 11.834206 8.745732 29 C 6.585777 8.991446 8.551410 12.879675 9.539323 30 C 5.874193 8.214113 7.955348 12.693946 9.079901 31 C 4.527766 6.848269 6.598201 11.451178 7.747276 32 H 6.811410 8.020385 7.117885 8.893426 7.197351 33 H 5.697850 7.609050 7.193245 11.233814 8.049285 34 H 2.453306 4.195556 3.175744 7.071846 3.772427 35 H 2.120084 4.267372 4.329150 9.790005 5.699092 36 H 3.489751 1.079785 2.208761 6.611420 2.940026 37 H 4.822774 2.753650 2.729211 4.584761 2.161124 38 H 6.859431 5.077216 4.648622 2.675346 3.403677 39 H 6.179919 5.875640 4.633363 2.675745 3.403973 40 H 3.778682 4.022918 2.686470 4.593622 2.150922 41 H 4.904219 7.143632 6.283673 9.740450 6.905709 42 H 7.650970 10.059258 9.629255 13.898333 10.611228 43 H 6.517749 8.773135 8.654832 13.585667 9.854463 44 H 3.356374 5.095676 4.951210 9.787483 6.059317 45 H 2.579195 3.930561 3.508734 8.029411 4.422986 46 H 2.771971 4.806080 4.202574 8.590697 5.103027 47 H 2.697454 4.501116 4.416616 9.468431 5.611573 48 H 3.440368 5.716527 5.412512 10.249787 6.538526 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 2.407628 1.399667 0.000000 24 C 2.789220 2.426687 1.399145 0.000000 25 C 2.414384 2.789153 2.407573 1.386113 0.000000 26 C 8.005675 9.042232 8.998032 7.904925 6.702833 27 C 8.678811 9.581059 9.337736 8.132143 7.057058 28 C 10.062014 10.964363 10.698265 9.472533 8.421857 29 C 10.818140 11.820181 11.680962 10.510694 9.378513 30 C 10.293537 11.396125 11.419488 10.343312 9.121508 31 C 8.937025 10.064050 10.147583 9.122028 7.867822 32 H 7.955061 8.388349 8.112701 7.364318 6.876455 33 H 9.045996 10.004161 10.066651 9.182276 8.135113 34 H 5.091606 5.978195 5.818211 4.709283 3.527058 35 H 6.793307 8.061398 8.385682 7.534700 6.162492 36 H 2.942729 4.262065 5.272390 5.281412 4.281196 37 H 1.084402 2.133422 3.385688 3.873387 3.401969 38 H 2.146868 1.083860 2.157548 3.408458 3.872988 39 H 3.873192 3.408562 2.157009 1.083979 2.147635 40 H 3.395666 3.872702 3.390758 2.142448 1.083566 41 H 8.239008 9.026323 8.651060 7.392725 6.419483 42 H 11.896144 12.887038 12.719817 11.529907 10.419651 43 H 11.021101 12.175863 12.282585 11.252745 9.998196 44 H 6.996301 8.148586 8.469111 7.717470 6.493469 45 H 5.340962 6.428403 6.724165 6.024079 4.851471 46 H 6.461840 7.448989 7.319292 6.159521 4.928025 47 H 6.817058 7.974633 8.117397 7.144754 5.828341 48 H 7.844163 8.946325 8.938160 7.824737 6.542642 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405800 1.385308 0.000000 29 C 2.825190 2.428887 1.384954 0.000000 30 C 2.442995 2.785939 2.380721 1.390364 0.000000 31 C 1.394842 2.378922 2.720485 2.394037 1.384311 32 H 5.559841 5.492597 6.270320 7.038088 7.091688 33 H 3.049901 3.543153 3.918009 3.899909 3.446519 34 H 3.196810 3.609147 4.993491 5.876992 5.634964 35 H 2.758471 4.040197 4.998736 5.055742 4.099508 36 H 7.296818 8.316217 9.605060 10.031256 9.209451 37 H 8.304231 9.118080 10.486898 11.128636 10.479705 38 H 10.013444 10.597078 11.981253 12.806937 12.337166 39 H 8.132107 8.174899 9.462243 10.593208 10.567440 40 H 5.898668 6.138120 7.481175 8.486715 8.320713 41 H 2.146031 1.081643 2.146006 3.402903 3.867475 42 H 3.908166 3.404853 2.147679 1.083158 2.162203 43 H 3.410092 3.868830 3.377256 2.162177 1.083383 44 H 2.752596 3.992732 4.928282 4.987555 4.058961 45 H 3.461332 4.469079 5.690009 6.121588 5.430947 46 H 3.332303 3.678388 4.770676 5.476115 5.248266 47 H 4.010323 4.743194 5.667009 5.990244 5.425812 48 H 2.668908 3.206171 3.957011 4.271200 3.875800 31 32 33 34 35 31 C 0.000000 32 H 6.400268 0.000000 33 H 2.984482 4.162704 0.000000 34 H 4.434802 5.023825 4.939252 0.000000 35 H 2.823870 7.125593 4.718588 3.491185 0.000000 36 H 7.845956 8.834441 8.537904 5.235765 5.212482 37 H 9.101037 8.412773 9.217525 5.622035 6.806154 38 H 10.990464 9.134536 10.835657 6.998835 8.928137 39 H 9.422618 7.412378 9.462594 4.995980 8.072231 40 H 7.125036 6.524132 7.563353 2.752849 5.623965 41 H 3.366980 5.154095 4.125871 3.169506 4.522688 42 H 3.386771 7.796609 4.661891 6.930399 6.063024 43 H 2.135601 7.884464 3.962628 6.556534 4.572168 44 H 2.821653 5.161082 2.696467 3.633589 2.562990 45 H 4.113822 4.605182 3.796775 2.539640 3.070345 46 H 4.258877 7.388753 6.180027 2.648033 3.061402 47 H 4.432910 8.585796 6.758675 3.889236 2.512602 48 H 3.076883 7.833031 5.641180 3.743163 2.473908 36 37 38 39 40 36 H 0.000000 37 H 2.336839 0.000000 38 H 4.727062 2.457419 0.000000 39 H 6.291745 4.957324 4.303431 0.000000 40 H 4.747298 4.298076 4.956545 2.472132 0.000000 41 H 8.219369 8.789792 10.064657 7.332994 5.455861 42 H 11.095187 12.211705 13.878295 11.571657 9.508146 43 H 9.719430 11.123567 13.085137 11.529266 9.238909 44 H 5.985800 6.999510 8.944608 8.242308 6.076267 45 H 4.836115 5.446465 7.240253 6.598808 4.561562 46 H 5.816959 6.899373 8.475978 6.380709 4.040520 47 H 5.393116 7.007575 8.908550 7.555683 5.157311 48 H 6.714362 8.125866 9.936843 8.085775 5.700170 41 42 43 44 45 41 H 0.000000 42 H 4.287888 0.000000 43 H 4.950450 2.518470 0.000000 44 H 4.475508 5.984495 4.538798 0.000000 45 H 4.538403 7.176750 6.087515 1.771962 0.000000 46 H 3.517981 6.436002 6.082677 4.762086 4.411096 47 H 4.911996 6.909719 6.006222 4.907188 4.852885 48 H 3.564164 5.172436 4.573913 4.424289 4.756176 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774624 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319125 0.0729814 0.0655496 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5119535585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4694970845 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000687 0.000011 -0.000039 Rot= 1.000000 -0.000001 0.000008 -0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 3521 705. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2372 2302. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728020 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008308 0.000012106 -0.000005167 2 9 0.000002724 0.000001549 0.000000935 3 9 0.000000447 0.000000761 0.000001492 4 8 0.000012645 0.000004437 -0.000012386 5 7 -0.000018371 0.000015490 -0.000018625 6 7 0.000005645 -0.000013202 0.000013859 7 7 -0.000019098 -0.000018166 0.000027101 8 7 -0.000006450 0.000008046 -0.000025968 9 7 0.000000593 -0.000000897 0.000004389 10 6 0.000023209 0.000025188 -0.000026364 11 6 0.000015090 -0.000003817 -0.000016441 12 6 0.000002290 0.000002044 0.000008862 13 6 -0.000019592 -0.000020047 0.000012189 14 6 0.000014264 0.000013313 0.000007730 15 6 -0.000017283 -0.000004909 0.000003063 16 6 -0.000004332 -0.000016988 -0.000003457 17 6 -0.000006153 -0.000012688 0.000001118 18 6 0.000000546 0.000010967 0.000022895 19 6 -0.000002303 -0.000009235 -0.000013977 20 6 0.000008334 -0.000000745 0.000004437 21 6 0.000000284 -0.000006752 0.000006991 22 6 -0.000012492 0.000007056 -0.000003336 23 6 0.000013916 0.000000173 0.000000323 24 6 -0.000000327 -0.000004826 0.000002779 25 6 -0.000008165 -0.000005464 -0.000000925 26 6 0.000020709 -0.000006868 0.000007818 27 6 0.000010315 -0.000009339 -0.000003228 28 6 -0.000005648 -0.000004663 0.000001936 29 6 0.000017805 -0.000002516 -0.000009937 30 6 -0.000016571 0.000004137 0.000007938 31 6 -0.000027873 0.000017373 -0.000003218 32 1 0.000000973 -0.000003357 0.000002438 33 1 0.000006854 -0.000004326 0.000009284 34 1 -0.000009720 -0.000000352 0.000002345 35 1 0.000001458 0.000002414 0.000004634 36 1 0.000002104 0.000003984 -0.000003878 37 1 0.000002398 0.000001367 -0.000000301 38 1 -0.000000269 -0.000001924 0.000000855 39 1 0.000000513 -0.000002211 -0.000002066 40 1 0.000002294 0.000003464 -0.000002965 41 1 -0.000004392 0.000003582 -0.000002875 42 1 -0.000000575 0.000001005 -0.000002621 43 1 -0.000001740 0.000005034 0.000002565 44 1 0.000007083 0.000001340 -0.000002504 45 1 -0.000004356 -0.000001588 0.000003927 46 1 0.000002148 0.000001416 0.000002620 47 1 0.000002580 0.000006870 -0.000000032 48 1 0.000000183 0.000001767 -0.000004250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027873 RMS 0.000009791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000027270 RMS 0.000005167 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 DE= 2.45D-08 DEPred=-2.87D-10 R=-8.52D+01 Trust test=-8.52D+01 RLast= 1.59D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00005 0.00075 0.00156 0.00224 Eigenvalues --- 0.00266 0.00388 0.00505 0.00616 0.01008 Eigenvalues --- 0.01222 0.01309 0.01468 0.01481 0.01650 Eigenvalues --- 0.01751 0.01837 0.01904 0.01930 0.02026 Eigenvalues --- 0.02051 0.02095 0.02165 0.02180 0.02188 Eigenvalues --- 0.02247 0.02370 0.02404 0.02594 0.02853 Eigenvalues --- 0.02920 0.03111 0.03357 0.03842 0.03951 Eigenvalues --- 0.04470 0.04561 0.04815 0.04989 0.05114 Eigenvalues --- 0.05259 0.05464 0.05793 0.05981 0.06390 Eigenvalues --- 0.07225 0.07509 0.07526 0.08113 0.08587 Eigenvalues --- 0.09946 0.10548 0.11222 0.12220 0.12729 Eigenvalues --- 0.13221 0.13743 0.14070 0.14390 0.14757 Eigenvalues --- 0.14928 0.15487 0.15621 0.15803 0.15860 Eigenvalues --- 0.16120 0.16587 0.17155 0.17801 0.18383 Eigenvalues --- 0.18775 0.19089 0.20017 0.20588 0.20668 Eigenvalues --- 0.21118 0.21950 0.22224 0.22651 0.22853 Eigenvalues --- 0.23276 0.23839 0.24647 0.25005 0.25259 Eigenvalues --- 0.26197 0.26573 0.28318 0.29060 0.29534 Eigenvalues --- 0.30362 0.30492 0.32120 0.32593 0.32880 Eigenvalues --- 0.33273 0.33638 0.34207 0.34304 0.34683 Eigenvalues --- 0.34809 0.34998 0.35090 0.35310 0.35420 Eigenvalues --- 0.35519 0.35604 0.35650 0.35692 0.35898 Eigenvalues --- 0.36227 0.36789 0.37358 0.38372 0.39254 Eigenvalues --- 0.40343 0.40533 0.41670 0.41893 0.42734 Eigenvalues --- 0.43107 0.43996 0.44472 0.44770 0.45892 Eigenvalues --- 0.46753 0.47100 0.48314 0.49033 0.49291 Eigenvalues --- 0.49850 0.50711 0.52064 0.53885 0.57934 Eigenvalues --- 0.59240 0.63838 1.24919 Eigenvalue 1 is 2.32D-06 Eigenvector: D55 D61 D58 D105 D54 1 -0.22653 -0.21571 -0.20472 -0.19549 -0.18081 D56 D106 D60 D62 D19 1 -0.18059 -0.17770 -0.16999 -0.16976 -0.16637 Eigenvalue 2 is 5.15D-05 Eigenvector: D65 D53 D52 D67 D13 1 0.20772 -0.20488 -0.19708 0.19186 0.18392 D66 D51 D63 D50 D68 1 0.17093 -0.16737 0.16559 -0.15957 0.15507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 241 240 239 238 237 RFO step: Lambda=-1.40486775D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00546 0.10526 0.70772 0.01605 0.16551 Iteration 1 RMS(Cart)= 0.00045293 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27546 -0.00001 -0.00004 0.00000 -0.00004 3.27541 R2 3.24658 0.00000 0.00001 0.00000 0.00001 3.24659 R3 2.55989 0.00000 -0.00001 0.00000 -0.00001 2.55988 R4 2.54142 0.00000 0.00000 0.00000 0.00001 2.54143 R5 2.65402 0.00000 0.00001 0.00000 0.00001 2.65403 R6 1.84106 0.00000 0.00001 0.00000 0.00001 1.84108 R7 2.55553 0.00002 0.00005 0.00000 0.00004 2.55557 R8 2.54016 -0.00001 -0.00001 0.00000 -0.00002 2.54015 R9 2.73564 0.00000 0.00001 0.00000 0.00001 2.73565 R10 2.49449 0.00002 0.00005 0.00000 0.00005 2.49454 R11 2.56903 -0.00002 -0.00006 0.00000 -0.00006 2.56897 R12 2.49730 -0.00001 -0.00003 0.00000 -0.00003 2.49727 R13 2.46223 -0.00001 -0.00002 0.00000 -0.00002 2.46221 R14 2.60709 0.00002 0.00006 0.00000 0.00006 2.60715 R15 2.19180 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04183 -0.00001 -0.00003 0.00000 -0.00003 2.04180 R18 2.93578 0.00001 0.00002 0.00000 0.00002 2.93579 R19 2.06051 0.00000 -0.00001 0.00000 -0.00001 2.06051 R20 2.06039 0.00000 0.00001 0.00000 0.00001 2.06040 R21 2.95532 -0.00001 -0.00009 0.00000 -0.00009 2.95523 R22 2.88410 0.00000 0.00003 -0.00001 0.00002 2.88413 R23 2.90169 0.00000 0.00001 0.00000 0.00001 2.90170 R24 2.84686 -0.00001 -0.00003 0.00000 -0.00003 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06363 0.00000 0.00001 0.00000 0.00001 2.06364 R27 2.06426 -0.00001 -0.00002 0.00000 -0.00002 2.06424 R28 2.06409 0.00000 0.00001 0.00000 0.00001 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04050 -0.00001 -0.00001 0.00000 -0.00001 2.04049 R31 2.78672 0.00001 0.00002 0.00000 0.00002 2.78674 R32 2.71261 0.00000 -0.00001 0.00001 0.00000 2.71260 R33 2.64607 0.00000 0.00001 0.00000 0.00002 2.64608 R34 2.64535 0.00000 -0.00001 0.00000 -0.00001 2.64535 R35 2.61843 -0.00001 -0.00002 0.00000 -0.00003 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64499 0.00001 0.00004 0.00000 0.00004 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00001 2.04821 R39 2.64400 0.00000 -0.00001 0.00000 -0.00001 2.64399 R40 2.61937 0.00000 0.00002 0.00000 0.00001 2.61939 R41 2.04842 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00001 0.00000 0.00001 2.04765 R43 2.63380 0.00001 0.00000 0.00000 0.00000 2.63380 R44 2.63587 0.00003 0.00007 0.00000 0.00008 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00001 2.61786 R46 2.04401 -0.00001 -0.00002 0.00000 -0.00002 2.04399 R47 2.61718 0.00000 -0.00001 0.00000 -0.00001 2.61718 R48 2.62741 0.00002 0.00006 0.00000 0.00006 2.62747 R49 2.04687 0.00000 0.00001 0.00000 0.00001 2.04688 R50 2.61597 0.00000 -0.00001 0.00000 -0.00001 2.61596 R51 2.04730 0.00000 0.00001 0.00000 0.00001 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86075 -0.00002 -0.00008 0.00000 -0.00008 1.86067 A3 1.91281 -0.00001 -0.00001 0.00000 -0.00001 1.91280 A4 2.11292 0.00001 0.00002 0.00001 0.00003 2.11295 A5 2.25557 0.00000 0.00000 -0.00001 -0.00001 2.25556 A6 1.78838 0.00000 -0.00001 0.00000 -0.00002 1.78836 A7 1.78567 0.00002 0.00004 -0.00001 0.00004 1.78570 A8 1.95768 0.00000 -0.00001 0.00000 -0.00001 1.95768 A9 2.00896 -0.00001 -0.00002 0.00001 -0.00001 2.00895 A10 2.12280 0.00000 -0.00003 0.00000 -0.00003 2.12277 A11 2.15140 0.00001 0.00005 -0.00001 0.00004 2.15144 A12 1.92894 0.00000 0.00000 0.00001 0.00000 1.92894 A13 2.14438 0.00000 -0.00001 0.00000 0.00000 2.14437 A14 2.20984 0.00000 0.00001 -0.00001 0.00000 2.20984 A15 1.95447 0.00001 0.00003 0.00000 0.00003 1.95449 A16 1.90074 -0.00001 -0.00006 0.00000 -0.00007 1.90068 A17 1.86019 0.00000 0.00005 0.00000 0.00005 1.86024 A18 1.93136 0.00000 -0.00004 0.00000 -0.00005 1.93132 A19 1.91785 0.00000 0.00003 0.00000 0.00003 1.91788 A20 1.89710 0.00000 0.00000 0.00000 0.00001 1.89711 A21 1.91356 0.00000 0.00000 0.00001 0.00001 1.91356 A22 1.92939 0.00000 0.00006 -0.00001 0.00006 1.92944 A23 1.86963 0.00000 -0.00001 0.00000 -0.00001 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90811 0.00000 -0.00002 0.00000 -0.00003 1.90808 A26 1.92757 0.00000 -0.00003 0.00000 -0.00003 1.92753 A27 1.94406 0.00000 0.00005 0.00000 0.00005 1.94411 A28 1.92658 0.00001 0.00005 -0.00001 0.00005 1.92663 A29 1.88493 0.00000 -0.00003 0.00000 -0.00003 1.88490 A30 1.91489 -0.00001 -0.00005 0.00000 -0.00005 1.91484 A31 1.90223 0.00000 0.00000 0.00001 0.00001 1.90224 A32 1.88997 0.00000 -0.00003 0.00000 -0.00003 1.88994 A33 1.92287 -0.00001 -0.00004 -0.00001 -0.00005 1.92282 A34 1.92534 0.00000 -0.00001 0.00001 0.00000 1.92534 A35 1.92874 0.00000 0.00003 0.00001 0.00004 1.92877 A36 1.89866 0.00000 0.00002 0.00000 0.00001 1.89867 A37 1.89667 0.00000 -0.00001 0.00000 -0.00001 1.89666 A38 1.89082 0.00000 0.00002 0.00000 0.00002 1.89083 A39 1.98474 0.00000 0.00003 0.00000 0.00003 1.98477 A40 2.14640 -0.00001 -0.00004 0.00000 -0.00004 2.14636 A41 2.15195 0.00000 0.00002 -0.00001 0.00001 2.15196 A42 1.92594 0.00000 0.00001 0.00000 0.00001 1.92595 A43 2.10978 0.00000 -0.00003 0.00000 -0.00003 2.10975 A44 2.24725 0.00000 0.00002 0.00000 0.00002 2.24727 A45 1.99298 -0.00001 -0.00003 0.00000 -0.00003 1.99294 A46 2.08172 0.00001 0.00003 0.00000 0.00002 2.08175 A47 2.20844 0.00000 0.00000 0.00001 0.00001 2.20845 A48 2.11337 0.00000 -0.00001 0.00000 -0.00001 2.11337 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07646 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00001 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09598 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09186 0.00000 -0.00001 0.00001 0.00000 2.09186 A58 2.09285 0.00000 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-3.14055 D85 0.00729 0.00000 -0.00001 0.00001 0.00000 0.00728 D86 3.13917 0.00000 0.00003 0.00000 0.00004 3.13921 D87 -3.11602 0.00000 0.00000 0.00001 0.00001 -3.11600 D88 0.01586 0.00000 0.00005 0.00001 0.00006 0.01592 D89 3.13789 0.00000 0.00010 -0.00002 0.00008 3.13797 D90 0.00039 0.00000 0.00002 -0.00001 0.00001 0.00040 D91 0.00599 0.00000 0.00005 -0.00001 0.00004 0.00603 D92 -3.13150 0.00000 -0.00003 0.00000 -0.00003 -3.13154 D93 -3.14151 0.00000 -0.00009 0.00001 -0.00008 -3.14158 D94 0.00325 0.00000 -0.00010 0.00000 -0.00010 0.00316 D95 -0.00401 0.00000 -0.00001 0.00000 -0.00001 -0.00402 D96 3.14075 0.00000 -0.00002 -0.00001 -0.00003 3.14072 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13501 0.00000 -0.00008 0.00000 -0.00008 -3.13508 D99 3.13840 0.00000 0.00001 0.00001 0.00002 3.13842 D100 0.00341 0.00000 -0.00007 0.00001 -0.00006 0.00335 D101 -3.10961 0.00000 -0.00003 0.00001 -0.00003 -3.10964 D102 0.02726 0.00000 -0.00008 0.00001 -0.00007 0.02719 D103 0.00171 0.00000 0.00004 0.00000 0.00003 0.00175 D104 3.13857 0.00000 -0.00001 0.00000 -0.00001 3.13857 D105 -0.02221 0.00000 0.00005 -0.00001 0.00003 -0.02218 D106 3.10867 0.00000 0.00003 -0.00002 0.00000 3.10868 D107 -3.13277 0.00000 -0.00003 0.00000 -0.00003 -3.13280 D108 -0.00189 0.00000 -0.00005 -0.00001 -0.00006 -0.00195 D109 3.13925 0.00000 -0.00007 0.00002 -0.00005 3.13920 D110 -0.00042 0.00000 0.00000 0.00002 0.00002 -0.00041 D111 0.00242 0.00000 -0.00002 0.00001 -0.00001 0.00241 D112 -3.13725 0.00000 0.00004 0.00001 0.00006 -3.13719 D113 -3.14047 0.00000 0.00004 -0.00001 0.00002 -3.14044 D114 0.00056 0.00000 0.00005 -0.00001 0.00005 0.00061 D115 -0.00081 0.00000 -0.00003 -0.00002 -0.00004 -0.00085 D116 3.14022 0.00000 -0.00001 -0.00001 -0.00002 3.14020 D117 0.00067 0.00000 0.00002 0.00000 0.00002 0.00068 D118 3.14120 0.00000 -0.00004 0.00001 -0.00003 3.14117 D119 -3.14036 0.00000 0.00001 -0.00001 0.00000 -3.14036 D120 0.00017 0.00000 -0.00005 0.00000 -0.00005 0.00012 D121 3.13177 0.00000 0.00000 0.00001 0.00000 3.13177 D122 0.00070 0.00000 0.00002 0.00002 0.00004 0.00073 D123 -0.00878 0.00000 0.00005 0.00000 0.00005 -0.00873 D124 -3.13985 0.00000 0.00007 0.00001 0.00008 -3.13977 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002481 0.000006 NO RMS Displacement 0.000453 0.000004 NO Predicted change in Energy=-2.468707D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992922 7.927616 6.677147 2 9 0 -2.007148 10.812338 2.835696 3 9 0 2.411829 9.469616 -0.000267 4 8 0 1.072963 8.393421 4.471028 5 7 0 1.117294 11.169538 5.084529 6 7 0 2.151592 10.906378 5.915088 7 7 0 2.699976 12.550444 4.462615 8 7 0 -0.511382 7.358177 6.486187 9 7 0 3.789859 4.282107 11.978643 10 6 0 3.071511 11.759002 5.503605 11 6 0 1.464414 12.145004 4.227316 12 6 0 -0.104908 10.396096 5.145257 13 6 0 -0.064519 9.168998 4.193346 14 6 0 -1.365208 8.319375 4.372089 15 6 0 -1.373709 7.104165 3.433474 16 6 0 -1.499374 7.859251 5.800288 17 6 0 -2.209275 7.235645 8.040476 18 6 0 -0.890948 7.007119 7.765294 19 6 0 2.997907 4.744422 11.268476 20 6 0 0.109697 6.429044 8.681383 21 6 0 -0.108395 6.398525 10.064205 22 6 0 0.832831 5.843716 10.916359 23 6 0 2.017545 5.316314 10.389648 24 6 0 2.251325 5.349075 9.010567 25 6 0 1.300638 5.902707 8.167349 26 6 0 0.062356 9.652408 2.751283 27 6 0 1.187865 9.325533 1.997020 28 6 0 1.313099 9.799814 0.701465 29 6 0 0.352759 10.600435 0.105781 30 6 0 -0.775763 10.932702 0.846885 31 6 0 -0.899395 10.457790 2.141288 32 1 0 4.042496 11.816284 5.974890 33 1 0 0.795169 12.524353 3.468609 34 1 0 0.904863 7.946701 5.320355 35 1 0 -2.219836 8.956937 4.135773 36 1 0 -2.757789 7.022019 8.945693 37 1 0 -1.011583 6.825640 10.485805 38 1 0 0.658244 5.825557 11.985914 39 1 0 3.170073 4.940625 8.605492 40 1 0 1.475473 5.924391 7.098198 41 1 0 1.961207 8.705529 2.429996 42 1 0 0.485245 10.954022 -0.909433 43 1 0 -1.559108 11.555993 0.432631 44 1 0 -0.946179 11.045181 4.900584 45 1 0 -0.210402 10.061378 6.177546 46 1 0 -0.494479 6.482333 3.614603 47 1 0 -2.270265 6.502727 3.599885 48 1 0 -1.365007 7.426563 2.389896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904092 0.000000 3 F 8.727942 5.419682 0.000000 4 O 4.649232 4.244120 4.789910 0.000000 5 N 5.471779 3.866133 5.515498 2.843444 0.000000 6 N 5.993312 5.175579 6.092901 3.092524 1.352351 7 N 7.660534 5.274931 5.430640 4.464088 2.190562 8 N 2.553188 5.243533 7.421417 2.764552 4.375352 9 N 9.348888 12.642891 13.126443 8.980463 10.104856 10 C 7.268705 5.814353 5.997423 4.048154 2.083761 11 C 6.607259 3.970434 5.091931 3.779815 1.344188 12 C 4.096426 3.020902 5.802479 2.419230 1.447646 13 C 4.035572 2.884023 4.879454 1.404454 2.488584 14 C 2.848899 2.997908 5.891227 2.441301 3.846272 15 C 3.717706 3.809085 5.631717 2.953795 5.045626 16 C 1.733274 4.215135 7.178944 2.944349 4.279867 17 C 1.718020 6.318491 9.539329 4.985428 5.939630 18 C 2.539620 6.326652 8.790687 4.078109 5.342777 19 C 8.191645 11.531781 12.233377 7.951472 9.113727 20 C 3.986092 7.606994 9.482402 4.744866 6.035304 21 C 4.704336 8.679767 10.820200 6.054655 7.004431 22 C 6.078646 9.902010 11.610905 6.935485 7.902882 23 C 6.760646 10.171855 11.196236 6.737276 7.950784 24 C 6.292523 9.279594 9.909579 5.591422 7.111792 25 C 4.975502 7.966960 8.981511 4.462991 6.105481 26 C 5.265173 2.373902 3.622771 2.358792 2.976343 27 C 6.429366 3.622440 2.346914 2.646271 3.596950 28 C 7.599719 4.074824 1.344867 4.030534 4.596274 29 C 7.843494 3.614761 2.351546 4.944186 5.069154 30 C 6.923749 2.342257 3.608190 4.795847 4.647299 31 C 5.599880 1.354630 4.065336 3.685038 3.638171 32 H 8.069202 6.889169 6.623325 4.774487 3.125353 33 H 6.765674 3.344332 4.896745 4.259884 2.133187 34 H 4.127225 4.781759 5.735786 0.974255 3.238429 35 H 2.848815 2.275511 6.230730 3.357450 4.114873 36 H 2.453914 7.229250 10.618187 6.047978 6.864894 37 H 4.432373 8.683840 11.343195 6.555975 7.250886 38 H 6.777365 10.756338 12.650011 7.952323 8.740594 39 H 7.114994 9.724772 9.754270 5.780438 7.443819 40 H 4.914952 7.361359 7.989593 3.627692 5.629806 41 H 6.571670 4.511217 2.587097 2.247710 3.718881 42 H 8.877668 4.500899 2.596492 5.987608 6.031046 43 H 7.363079 2.555090 4.506519 5.765267 5.380765 44 H 4.130926 2.333160 6.146297 3.360548 2.075384 45 H 3.541886 3.867842 6.737334 2.709486 2.045845 46 H 4.208354 4.652291 5.517044 2.615835 5.169950 47 H 3.467288 4.384742 6.609503 3.938373 5.954733 48 H 4.613207 3.474846 4.914412 3.348077 5.237626 6 7 8 9 10 6 N 0.000000 7 N 2.261273 0.000000 8 N 4.472954 6.431742 0.000000 9 N 9.128613 11.226928 7.624300 0.000000 10 C 1.320053 1.359440 5.759328 9.916961 0.000000 11 C 2.203403 1.321500 5.649777 11.283435 2.088223 12 C 2.438200 3.602026 3.345484 9.962190 3.474992 13 C 3.300611 4.375970 2.955652 9.967385 4.273124 14 C 4.630476 5.868207 2.474335 10.036629 5.726765 15 C 5.748303 6.878662 3.182325 10.375276 6.761135 16 C 4.756860 6.436707 1.302944 8.885044 6.015736 17 C 6.083479 8.071489 2.305140 7.760293 7.401567 18 C 5.280581 7.384502 1.379647 6.862066 6.587619 19 C 8.206382 10.360622 6.482060 1.159853 9.079840 20 C 5.645196 7.872679 2.463313 5.387471 6.875978 21 C 6.530195 8.781279 3.726331 4.831219 7.723056 22 C 7.237568 9.493010 4.871029 3.508715 8.324675 23 C 7.161597 9.376997 5.079535 2.595301 8.154293 24 C 6.362040 8.529060 4.247532 3.509271 7.352459 25 C 5.552795 7.737933 2.868469 4.832031 6.672910 26 C 3.993371 4.276015 4.420655 11.308342 4.589993 27 C 4.333486 4.331938 5.187538 11.482130 4.665408 28 C 5.395315 4.861650 6.538603 12.796647 5.476402 29 C 6.089125 5.319206 7.208922 13.881634 6.153892 30 C 5.852930 5.269853 6.681981 13.747413 6.096666 31 C 4.873533 4.766889 5.351290 12.526042 5.363434 32 H 2.099292 2.151354 6.393274 9.637049 1.080834 33 H 3.231561 2.148724 6.123906 12.219798 3.147809 34 H 3.266149 5.015236 1.926468 8.129283 4.388803 35 H 5.106434 6.101202 3.316519 10.930740 6.141734 36 H 6.955202 8.969318 3.347912 7.718652 8.262429 37 H 6.895618 9.100981 4.065801 5.634889 8.113695 38 H 8.056039 10.295281 5.827860 3.491318 9.113176 39 H 6.623125 8.677198 4.887650 3.492266 7.491441 40 H 5.164986 7.235349 2.525449 5.645548 6.255618 41 H 4.126239 4.411427 4.937787 10.681165 4.472532 42 H 7.025174 6.025985 8.283633 14.884133 6.961596 43 H 6.651964 5.947226 7.440762 14.657123 6.870125 44 H 3.262617 3.968889 4.036977 10.875116 4.124926 45 H 2.522286 4.196039 2.737361 9.113440 3.755940 46 H 5.645007 6.909822 3.002230 9.651616 6.642880 47 H 6.656209 7.875434 3.486575 10.576381 7.732215 48 H 6.074748 6.861079 4.184848 11.331562 6.938870 11 12 13 14 15 11 C 0.000000 12 C 2.522710 0.000000 13 C 3.345953 1.553556 0.000000 14 C 4.760583 2.549296 1.563841 0.000000 15 C 5.839109 3.921335 2.560258 1.535515 0.000000 16 C 5.442973 2.968027 2.521212 1.506476 2.487521 17 C 7.220664 4.774841 4.810223 3.917140 4.684008 18 C 6.668049 4.355182 4.256232 3.668894 4.359718 19 C 10.329479 8.891720 8.888914 8.909390 9.277213 20 C 7.371985 5.318622 5.261195 4.931401 5.495165 21 C 8.340565 6.338504 6.491874 6.137543 6.787161 22 C 9.211320 7.410070 7.553915 7.334012 7.902602 23 C 9.214732 7.603461 7.587642 7.528108 7.942630 24 C 8.347657 6.779740 6.569669 6.589194 6.879330 25 C 7.383560 5.594564 5.322124 5.229820 5.568232 26 C 3.218303 2.512402 1.526214 2.538095 3.003533 27 C 3.605568 3.567740 2.533144 3.629254 3.682328 28 C 4.237268 4.702509 3.806441 4.778965 4.685012 29 C 4.539661 5.064339 4.351014 5.133812 5.126221 30 C 4.232657 4.383378 3.849068 4.427639 4.658936 31 C 3.575723 3.107869 2.562996 3.125103 3.625124 32 H 3.131865 4.461635 5.200923 6.636310 7.615652 33 H 1.080477 2.854955 3.538745 4.813038 5.838125 34 H 4.374195 2.655153 1.924542 2.488236 3.076050 35 H 4.872971 2.750119 2.166489 1.092117 2.154511 36 H 8.144634 5.732843 5.869244 4.953815 5.683924 37 H 8.578745 6.487808 6.781098 6.303477 7.067113 38 H 10.038983 8.262374 8.510294 8.263403 8.883013 39 H 8.601208 7.242989 6.914388 7.064449 7.216415 40 H 6.851139 5.129106 4.619222 4.608372 4.789563 41 H 3.912436 3.807820 2.725394 3.871159 3.833145 42 H 5.363152 6.108915 5.433867 6.185468 6.094092 43 H 4.887561 5.066449 4.698353 5.102217 5.371983 44 H 2.733835 1.090373 2.190336 2.808008 4.226914 45 H 3.309064 1.090314 2.180521 2.761852 4.198610 46 H 6.023166 4.220451 2.781722 2.169488 1.092030 47 H 6.795350 4.715428 3.510913 2.171552 1.092351 48 H 5.800467 4.242404 2.824851 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431313 0.000000 18 C 2.226557 1.365992 0.000000 19 C 7.734906 6.613692 5.702217 0.000000 20 C 3.596569 2.537518 1.474680 4.227618 0.000000 21 C 4.716941 3.034790 2.503551 3.719602 1.400247 22 C 5.972917 4.411641 3.775465 2.453566 2.420877 23 C 6.316444 5.202735 4.266777 1.435447 2.792171 24 C 5.538467 4.939349 3.764797 2.453802 2.421005 25 C 4.155853 3.756636 2.486851 3.720126 1.399858 26 C 3.866633 6.243126 5.748622 10.259063 6.749697 27 C 4.882222 7.240964 6.555112 10.498701 7.364293 28 C 6.137898 8.534821 7.909150 11.834580 8.745820 29 C 6.585735 8.991397 8.551425 12.880041 9.539420 30 C 5.874174 8.214070 7.955367 12.694289 9.079997 31 C 4.527766 6.848243 6.598230 11.451511 7.747381 32 H 6.811823 8.020820 7.118461 8.895193 7.198220 33 H 5.697792 7.609145 7.193355 11.234647 8.049576 34 H 2.453231 4.195536 3.175764 7.072168 3.772543 35 H 2.120045 4.267278 4.329105 9.790075 5.699082 36 H 3.489719 1.079779 2.208769 6.611415 2.940061 37 H 4.822899 2.753580 2.729225 4.584763 2.161133 38 H 6.859534 5.077155 4.648626 2.675367 3.403678 39 H 6.179910 5.875691 4.633382 2.675747 3.403976 40 H 3.778620 4.023015 2.686498 4.593621 2.150929 41 H 4.904149 7.143596 6.283692 9.740834 6.905817 42 H 7.650927 10.059207 9.629270 13.898708 10.611325 43 H 6.517761 8.773109 8.654862 13.586001 9.854564 44 H 3.356433 5.095773 4.951319 9.788024 6.059541 45 H 2.579367 3.930747 3.508929 8.029996 4.423292 46 H 2.771812 4.805867 4.202479 8.590627 5.102953 47 H 2.697444 4.501081 4.416736 9.468504 5.611709 48 H 3.440356 5.716493 5.412538 10.249784 6.538548 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407637 1.399687 0.000000 24 C 2.789225 2.426692 1.399139 0.000000 25 C 2.414389 2.789154 2.407576 1.386120 0.000000 26 C 8.005982 9.042579 8.998283 7.904992 6.702789 27 C 8.679121 9.581425 9.338009 8.132220 7.057012 28 C 10.062321 10.964735 10.698547 9.472619 8.421818 29 C 10.818453 11.820551 11.681239 10.510782 9.378486 30 C 10.293840 11.396476 11.419751 10.343397 9.121485 31 C 8.937334 10.064401 10.147845 9.122116 7.867804 32 H 7.956413 8.389973 8.114193 7.365353 6.877141 33 H 9.046772 10.005064 10.067313 9.182499 8.135100 34 H 5.091921 5.978544 5.818481 4.709382 3.527028 35 H 6.793376 8.061468 8.385731 7.534690 6.162440 36 H 2.942635 4.261980 5.272405 5.281493 4.281298 37 H 1.084400 2.133405 3.385695 3.873389 3.401972 38 H 2.146857 1.083863 2.157567 3.408465 3.872992 39 H 3.873199 3.408574 2.157006 1.083982 2.147640 40 H 3.395680 3.872705 3.390758 2.142449 1.083569 41 H 8.239337 9.026714 8.651359 7.392825 6.419453 42 H 11.896457 12.887412 12.720099 11.529999 10.419627 43 H 11.021400 12.176208 12.282842 11.252831 9.998182 44 H 6.996876 8.149213 8.469557 7.717617 6.493457 45 H 5.341630 6.429102 6.724670 6.024277 4.851505 46 H 6.461691 7.448840 7.319228 6.159556 4.928073 47 H 6.817036 7.974603 8.117497 7.145010 5.828644 48 H 7.844167 8.946310 8.938167 7.824774 6.542687 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385312 0.000000 29 C 2.825202 2.428901 1.384950 0.000000 30 C 2.443016 2.785972 2.380741 1.390395 0.000000 31 C 1.394883 2.378965 2.720506 2.394061 1.384307 32 H 5.560173 5.493288 6.270946 7.038386 7.091740 33 H 3.049531 3.542913 3.917710 3.899461 3.445957 34 H 3.196778 3.609131 4.993479 5.876981 5.634949 35 H 2.758422 4.040118 4.998654 5.055706 4.099486 36 H 7.296773 8.316154 9.604977 10.031182 9.209374 37 H 8.304625 9.118470 10.487286 11.129034 10.480093 38 H 10.013905 10.597563 11.981751 12.807433 12.337637 39 H 8.132071 8.174868 9.462226 10.593196 10.567431 40 H 5.898363 6.137793 7.480873 8.486446 8.320467 41 H 2.146029 1.081634 2.146002 3.402903 3.867499 42 H 3.908180 3.404867 2.147680 1.083160 2.162232 43 H 3.410121 3.868866 3.377278 2.162211 1.083387 44 H 2.752536 3.992745 4.928273 4.987501 4.058838 45 H 3.461349 4.469163 5.690074 6.121606 5.430911 46 H 3.332381 3.678402 4.770680 5.476167 5.248350 47 H 4.010204 4.743002 5.666755 5.990011 5.425608 48 H 2.668774 3.205869 3.956687 4.270991 3.875708 31 32 33 34 35 31 C 0.000000 32 H 6.400336 0.000000 33 H 2.983959 4.162684 0.000000 34 H 4.434793 5.024623 4.939220 0.000000 35 H 2.823844 7.125659 4.718243 3.491068 0.000000 36 H 7.845896 8.834848 8.538012 5.235756 5.212354 37 H 9.101432 8.414191 9.218498 5.622403 6.806262 38 H 10.990928 9.136433 10.836840 6.999268 8.928248 39 H 9.422612 7.413224 9.462593 4.995978 8.072191 40 H 7.124792 6.524250 7.562818 2.752464 5.623843 41 H 3.367019 5.155078 4.125746 3.169520 4.522610 42 H 3.386794 7.796886 4.661464 6.930391 6.062996 43 H 2.135598 7.884310 3.962008 6.556523 4.572189 44 H 2.821512 5.160970 2.696441 3.633613 2.562791 45 H 4.113786 4.605205 3.796809 2.539775 3.070253 46 H 4.258976 7.389596 6.179847 2.648041 3.061396 47 H 4.432754 8.586355 6.758261 3.889282 2.512541 48 H 3.076839 7.833449 5.640696 3.743053 2.474038 36 37 38 39 40 36 H 0.000000 37 H 2.336609 0.000000 38 H 4.726918 2.457401 0.000000 39 H 6.291859 4.957329 4.303446 0.000000 40 H 4.747477 4.298090 4.956551 2.472124 0.000000 41 H 8.219334 8.790194 10.065164 7.332981 5.455527 42 H 11.095109 12.212104 13.878799 11.571648 9.507886 43 H 9.719361 11.123953 13.085599 11.529263 9.238691 44 H 5.985873 7.000250 8.945421 8.242298 6.075886 45 H 4.836272 5.447291 7.241124 6.598837 4.561188 46 H 5.816731 6.899179 8.475788 6.380813 4.040723 47 H 5.393052 7.007456 8.908435 7.556027 5.157831 48 H 6.714311 8.125869 9.936817 8.085819 5.700259 41 42 43 44 45 41 H 0.000000 42 H 4.287887 0.000000 43 H 4.950478 2.518509 0.000000 44 H 4.475563 5.984445 4.538636 0.000000 45 H 4.538540 7.176769 6.087440 1.771967 0.000000 46 H 3.517995 6.436052 6.082796 4.762076 4.411229 47 H 4.911856 6.909473 6.006058 4.907026 4.852975 48 H 3.563855 5.172231 4.573921 4.424180 4.756223 46 47 48 46 H 0.000000 47 H 1.775964 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319155 0.0729744 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4813908573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4389346258 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000692 -0.000019 0.000050 Rot= 1.000000 0.000001 -0.000008 0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 3671 3510. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3671 3670. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001858 0.000002283 2 9 -0.000000217 0.000001507 0.000001674 3 9 -0.000002493 0.000000097 0.000000249 4 8 -0.000001204 0.000002078 -0.000000173 5 7 -0.000001891 -0.000001294 -0.000001644 6 7 0.000003881 -0.000000222 -0.000000382 7 7 -0.000000008 -0.000004738 0.000001285 8 7 -0.000000552 0.000001298 0.000000767 9 7 0.000002024 -0.000004985 0.000000243 10 6 0.000004802 -0.000001298 0.000000372 11 6 0.000002257 0.000001995 -0.000002400 12 6 0.000002013 0.000001096 -0.000000426 13 6 0.000000522 -0.000000935 -0.000000024 14 6 -0.000001702 0.000003085 0.000000036 15 6 -0.000001703 -0.000000079 0.000000350 16 6 -0.000000084 0.000000396 -0.000000027 17 6 -0.000000134 0.000000684 0.000002117 18 6 0.000000306 -0.000000316 0.000000265 19 6 -0.000005089 0.000000783 -0.000004502 20 6 -0.000000559 -0.000000371 0.000000312 21 6 0.000000677 -0.000000170 -0.000002888 22 6 0.000003023 -0.000002210 0.000000986 23 6 0.000001587 -0.000002752 -0.000000056 24 6 -0.000000514 -0.000001331 -0.000000487 25 6 -0.000002371 -0.000000457 -0.000000736 26 6 -0.000000642 0.000002193 -0.000001587 27 6 -0.000001977 0.000000598 -0.000002130 28 6 0.000001299 -0.000000862 0.000000023 29 6 -0.000001706 0.000000062 0.000001067 30 6 -0.000000343 0.000001152 -0.000000509 31 6 0.000001202 0.000000626 0.000001711 32 1 0.000002364 -0.000002736 -0.000000066 33 1 0.000000676 0.000000138 0.000000371 34 1 -0.000000234 -0.000001080 0.000000281 35 1 0.000000509 0.000001654 0.000000706 36 1 0.000000685 0.000001630 0.000000714 37 1 0.000000682 -0.000000098 0.000000030 38 1 0.000001293 -0.000001067 -0.000001096 39 1 -0.000001220 -0.000002455 -0.000001492 40 1 -0.000001286 -0.000000710 -0.000000703 41 1 -0.000001063 -0.000000811 -0.000000446 42 1 -0.000000772 0.000001004 -0.000000052 43 1 -0.000000265 0.000002042 0.000001421 44 1 0.000002343 -0.000000069 0.000001651 45 1 0.000000818 -0.000000339 0.000001446 46 1 -0.000001767 0.000000306 -0.000000492 47 1 -0.000001749 0.000002976 0.000001121 48 1 -0.000001805 0.000002127 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005089 RMS 0.000001617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003551 RMS 0.000000781 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 DE= -2.42D-08 DEPred=-2.47D-08 R= 9.79D-01 Trust test= 9.79D-01 RLast= 1.58D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00001 0.00025 0.00202 0.00280 0.00301 Eigenvalues --- 0.00339 0.00484 0.00661 0.00857 0.01124 Eigenvalues --- 0.01319 0.01337 0.01468 0.01489 0.01609 Eigenvalues --- 0.01683 0.01862 0.01935 0.01947 0.01992 Eigenvalues --- 0.02041 0.02082 0.02139 0.02175 0.02203 Eigenvalues --- 0.02248 0.02316 0.02387 0.02568 0.02687 Eigenvalues --- 0.03082 0.03234 0.03504 0.03972 0.04155 Eigenvalues --- 0.04362 0.04646 0.04870 0.04946 0.05083 Eigenvalues --- 0.05345 0.05510 0.06036 0.06209 0.06323 Eigenvalues --- 0.06946 0.07159 0.07926 0.08346 0.08550 Eigenvalues --- 0.10857 0.11474 0.11943 0.12702 0.13287 Eigenvalues --- 0.13405 0.13701 0.14006 0.14576 0.14660 Eigenvalues --- 0.15111 0.15357 0.15764 0.15855 0.15985 Eigenvalues --- 0.16082 0.16734 0.16955 0.17762 0.18486 Eigenvalues --- 0.18683 0.20007 0.20107 0.20780 0.21372 Eigenvalues --- 0.21726 0.22143 0.22201 0.22565 0.23027 Eigenvalues --- 0.23231 0.23569 0.24093 0.25017 0.25637 Eigenvalues --- 0.26163 0.27365 0.27995 0.28786 0.29865 Eigenvalues --- 0.30232 0.30982 0.31737 0.32389 0.32722 Eigenvalues --- 0.33201 0.33342 0.34111 0.34283 0.34536 Eigenvalues --- 0.34591 0.34678 0.35063 0.35347 0.35419 Eigenvalues --- 0.35491 0.35583 0.35638 0.35714 0.35851 Eigenvalues --- 0.36608 0.36783 0.37385 0.37868 0.38421 Eigenvalues --- 0.39494 0.40556 0.41649 0.41988 0.42761 Eigenvalues --- 0.43234 0.43872 0.44337 0.45792 0.46280 Eigenvalues --- 0.46954 0.48083 0.48677 0.48868 0.49089 Eigenvalues --- 0.49573 0.50252 0.51173 0.52425 0.57525 Eigenvalues --- 0.58934 0.63222 1.25496 Eigenvalue 1 is 7.12D-06 Eigenvector: D50 D52 D48 D75 D76 1 -0.28613 -0.28489 -0.24079 -0.20427 -0.19274 D58 D61 D59 D55 D57 1 -0.18946 -0.17585 -0.17535 -0.16940 -0.16739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 242 241 240 239 238 RFO step: Lambda=-2.75960777D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.07001 0.00662 0.17481 0.69322 0.05534 Iteration 1 RMS(Cart)= 0.00015865 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27541 0.00000 0.00000 -0.00002 -0.00002 3.27539 R2 3.24659 0.00000 0.00000 -0.00004 -0.00005 3.24654 R3 2.55988 0.00000 0.00000 0.00002 0.00002 2.55990 R4 2.54143 0.00000 0.00000 0.00002 0.00001 2.54144 R5 2.65403 0.00000 0.00000 0.00001 0.00001 2.65404 R6 1.84108 0.00000 0.00000 0.00002 0.00002 1.84110 R7 2.55557 0.00000 0.00000 0.00002 0.00003 2.55560 R8 2.54015 0.00000 0.00000 0.00001 0.00001 2.54016 R9 2.73565 0.00000 0.00000 0.00001 0.00000 2.73566 R10 2.49454 0.00000 0.00000 -0.00001 -0.00001 2.49453 R11 2.56897 0.00000 0.00000 -0.00002 -0.00002 2.56895 R12 2.49727 0.00000 0.00000 0.00002 0.00002 2.49729 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19180 R16 2.04248 0.00000 0.00000 -0.00002 -0.00002 2.04246 R17 2.04180 0.00000 0.00000 0.00002 0.00002 2.04182 R18 2.93579 0.00000 0.00000 -0.00002 -0.00002 2.93578 R19 2.06051 0.00000 0.00000 0.00001 0.00001 2.06051 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 -0.00003 -0.00003 2.95520 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 -0.00003 -0.00003 2.84680 R25 2.06380 0.00000 0.00000 -0.00001 -0.00001 2.06379 R26 2.06364 0.00000 0.00000 -0.00001 -0.00001 2.06362 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06411 0.00000 0.00000 0.00001 0.00001 2.06411 R29 2.58135 0.00000 0.00000 0.00001 0.00001 2.58136 R30 2.04049 0.00000 0.00000 -0.00001 -0.00001 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 -0.00001 0.00003 0.00003 2.71263 R33 2.64608 0.00000 0.00000 -0.00003 -0.00004 2.64605 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61840 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 -0.00001 2.64502 R38 2.04821 0.00000 0.00000 -0.00001 -0.00001 2.04820 R39 2.64399 0.00000 0.00000 0.00002 0.00002 2.64401 R40 2.61939 0.00000 0.00000 -0.00001 -0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00001 0.00001 2.04766 R43 2.63380 0.00000 0.00000 0.00002 0.00002 2.63382 R44 2.63595 0.00000 0.00000 -0.00002 -0.00002 2.63593 R45 2.61786 0.00000 0.00000 -0.00003 -0.00003 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61718 0.00000 0.00000 -0.00001 -0.00001 2.61717 R48 2.62747 0.00000 0.00000 -0.00002 -0.00002 2.62744 R49 2.04688 0.00000 0.00000 -0.00001 0.00000 2.04687 R50 2.61596 0.00000 0.00000 0.00004 0.00004 2.61600 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56332 0.00000 0.00000 0.00003 0.00003 1.56335 A2 1.86067 0.00000 0.00000 -0.00005 -0.00005 1.86062 A3 1.91280 0.00000 0.00000 -0.00002 -0.00002 1.91278 A4 2.11295 0.00000 -0.00001 -0.00001 -0.00001 2.11293 A5 2.25556 0.00000 0.00001 0.00003 0.00004 2.25560 A6 1.78836 0.00000 0.00000 0.00001 0.00001 1.78837 A7 1.78570 0.00000 0.00001 0.00000 0.00001 1.78571 A8 1.95768 0.00000 0.00000 -0.00001 -0.00001 1.95767 A9 2.00895 0.00000 -0.00001 0.00001 0.00000 2.00895 A10 2.12277 0.00000 0.00000 -0.00001 -0.00001 2.12275 A11 2.15144 0.00000 0.00001 0.00000 0.00001 2.15146 A12 1.92894 0.00000 -0.00001 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 -0.00001 2.14436 A14 2.20984 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95449 0.00000 0.00000 0.00002 0.00002 1.95451 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86024 0.00000 0.00000 -0.00003 -0.00003 1.86021 A18 1.93132 0.00000 0.00000 -0.00001 -0.00001 1.93131 A19 1.91788 0.00000 0.00000 0.00004 0.00003 1.91791 A20 1.89711 0.00000 0.00000 -0.00001 -0.00001 1.89709 A21 1.91356 0.00000 -0.00001 0.00002 0.00001 1.91358 A22 1.92944 0.00000 0.00001 -0.00003 -0.00002 1.92942 A23 1.86962 0.00000 0.00000 0.00001 0.00001 1.86963 A24 1.91502 0.00000 0.00000 0.00000 -0.00001 1.91502 A25 1.90808 0.00000 0.00000 0.00001 0.00001 1.90810 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 0.00004 0.00004 1.94415 A28 1.92663 0.00000 0.00000 -0.00002 -0.00002 1.92661 A29 1.88490 0.00000 0.00000 -0.00002 -0.00002 1.88488 A30 1.91484 0.00000 0.00000 -0.00001 -0.00001 1.91483 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.88994 0.00000 0.00000 0.00001 0.00001 1.88995 A33 1.92282 0.00000 0.00001 0.00002 0.00002 1.92285 A34 1.92534 0.00000 -0.00001 -0.00001 -0.00001 1.92532 A35 1.92877 0.00000 -0.00001 -0.00001 -0.00002 1.92875 A36 1.89867 0.00000 0.00000 0.00001 0.00001 1.89868 A37 1.89666 0.00000 0.00000 -0.00001 -0.00001 1.89665 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 -0.00002 -0.00002 1.98476 A40 2.14636 0.00000 0.00000 -0.00001 -0.00001 2.14635 A41 2.15196 0.00000 0.00001 0.00003 0.00003 2.15199 A42 1.92595 0.00000 0.00000 -0.00003 -0.00003 1.92593 A43 2.10975 0.00000 0.00000 0.00003 0.00003 2.10978 A44 2.24727 0.00000 0.00000 -0.00001 0.00000 2.24727 A45 1.99294 0.00000 0.00000 0.00002 0.00002 1.99297 A46 2.08175 0.00000 0.00000 0.00001 0.00002 2.08176 A47 2.20845 0.00000 -0.00001 -0.00003 -0.00004 2.20841 A48 2.11337 0.00000 0.00000 -0.00002 -0.00002 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00001 2.09043 A50 2.07939 0.00000 0.00000 0.00002 0.00002 2.07940 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10028 0.00000 0.00000 0.00002 0.00002 2.10030 A53 2.07645 0.00000 0.00000 -0.00002 -0.00002 2.07644 A54 2.08795 0.00000 0.00000 -0.00001 -0.00001 2.08794 A55 2.09923 0.00000 0.00000 0.00001 0.00001 2.09924 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09186 0.00000 -0.00001 -0.00006 -0.00007 2.09179 A58 2.09286 0.00000 0.00001 0.00004 0.00005 2.09291 A59 2.09846 0.00000 0.00000 0.00002 0.00002 2.09848 A60 2.08790 0.00000 0.00000 -0.00003 -0.00003 2.08787 A61 2.09570 0.00000 0.00000 -0.00001 -0.00001 2.09569 A62 2.09958 0.00000 0.00000 0.00003 0.00003 2.09962 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A66 2.09923 0.00000 0.00000 0.00001 0.00001 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 -0.00001 -0.00001 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08883 0.00000 0.00000 0.00000 -0.00001 2.08883 A71 2.10131 0.00000 0.00000 0.00001 0.00001 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 -0.00002 -0.00002 2.07601 A74 2.13824 0.00000 0.00000 0.00002 0.00001 2.13825 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 -0.00001 2.08162 A79 2.11829 0.00000 0.00000 0.00002 0.00002 2.11831 A80 2.08327 0.00000 0.00000 -0.00001 -0.00002 2.08325 A81 2.08378 0.00000 0.00000 0.00001 0.00001 2.08378 A82 2.05169 0.00000 0.00000 -0.00001 -0.00001 2.05168 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 -0.00001 0.00000 0.00000 3.14149 A85 3.14189 0.00000 0.00002 0.00007 0.00009 3.14197 D1 0.00026 0.00000 0.00000 0.00002 0.00002 0.00027 D2 3.12763 0.00000 -0.00001 0.00005 0.00004 3.12767 D3 0.00807 0.00000 0.00000 -0.00005 -0.00005 0.00802 D4 -3.11308 0.00000 0.00000 -0.00001 -0.00002 -3.11309 D5 1.26404 0.00000 0.00001 -0.00009 -0.00008 1.26395 D6 -0.84944 0.00000 0.00001 -0.00008 -0.00007 -0.84950 D7 -2.95044 0.00000 0.00001 -0.00006 -0.00006 -2.95050 D8 0.00509 0.00000 0.00000 -0.00001 -0.00001 0.00508 D9 3.08665 0.00000 0.00000 0.00003 0.00002 3.08667 D10 -0.00611 0.00000 0.00000 0.00002 0.00002 -0.00609 D11 -3.14020 0.00000 0.00001 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-3.13628 D30 0.95246 0.00000 -0.00001 0.00003 0.00002 0.95248 D31 3.07461 0.00000 -0.00001 0.00000 0.00000 3.07461 D32 -1.09227 0.00000 -0.00001 0.00001 0.00000 -1.09227 D33 3.07659 0.00000 0.00000 0.00003 0.00003 3.07662 D34 -1.08445 0.00000 0.00000 0.00000 0.00000 -1.08444 D35 1.03186 0.00000 0.00000 0.00001 0.00000 1.03186 D36 -1.11144 0.00000 -0.00001 0.00004 0.00003 -1.11140 D37 1.01072 0.00000 -0.00001 0.00001 0.00000 1.01072 D38 3.12702 0.00000 -0.00001 0.00001 0.00000 3.12703 D39 -1.04220 0.00000 -0.00001 0.00006 0.00005 -1.04216 D40 1.08958 0.00000 -0.00001 0.00006 0.00005 1.08963 D41 -3.13049 0.00000 -0.00001 0.00005 0.00004 -3.13045 D42 3.12837 0.00000 -0.00001 0.00006 0.00006 3.12843 D43 -1.02303 0.00000 0.00000 0.00006 0.00005 -1.02297 D44 1.04009 0.00000 0.00000 0.00005 0.00005 1.04014 D45 1.02381 0.00000 -0.00001 0.00006 0.00005 1.02386 D46 -3.12759 0.00000 -0.00001 0.00005 0.00004 -3.12754 D47 -1.06447 0.00000 0.00000 0.00004 0.00004 -1.06443 D48 -0.02882 0.00000 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0.30964 0.00000 0.00002 0.00001 0.00003 0.30967 D68 -2.84752 0.00000 0.00002 0.00004 0.00005 -2.84747 D69 -0.01466 0.00000 0.00000 0.00008 0.00008 -0.01458 D70 3.13764 0.00000 0.00000 -0.00002 -0.00002 3.13762 D71 3.10443 0.00000 0.00000 0.00003 0.00004 3.10447 D72 -0.02645 0.00000 0.00000 -0.00007 -0.00007 -0.02652 D73 2.83200 0.00000 -0.00001 0.00005 0.00003 2.83203 D74 -0.30739 0.00000 -0.00001 0.00004 0.00002 -0.30736 D75 -0.32080 0.00000 -0.00001 0.00015 0.00014 -0.32066 D76 2.82301 0.00000 -0.00001 0.00014 0.00013 2.82314 D77 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D78 -0.02758 0.00000 0.00001 0.00005 0.00006 -0.02752 D79 -0.01122 0.00000 0.00000 0.00001 0.00001 -0.01121 D80 3.11182 0.00000 0.00001 0.00006 0.00006 3.11188 D81 -3.13622 0.00000 0.00000 0.00001 0.00001 -3.13621 D82 -0.00112 0.00000 0.00000 -0.00007 -0.00007 -0.00119 D83 0.00754 0.00000 0.00000 0.00000 0.00000 0.00755 D84 -3.14055 0.00000 0.00000 -0.00008 -0.00007 -3.14062 D85 0.00728 0.00000 0.00000 -0.00001 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3.13857 0.00000 0.00000 0.00004 0.00004 3.13861 D105 -0.02218 0.00000 0.00001 0.00012 0.00013 -0.02205 D106 3.10868 0.00000 0.00002 0.00009 0.00011 3.10879 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00195 0.00000 0.00001 -0.00003 -0.00002 -0.00197 D109 3.13920 0.00000 -0.00001 -0.00001 -0.00002 3.13917 D110 -0.00041 0.00000 -0.00002 0.00002 0.00000 -0.00041 D111 0.00241 0.00000 -0.00001 -0.00004 -0.00005 0.00236 D112 -3.13719 0.00000 -0.00001 -0.00001 -0.00002 -3.13722 D113 -3.14044 0.00000 0.00001 0.00000 0.00001 -3.14043 D114 0.00061 0.00000 0.00000 0.00004 0.00004 0.00065 D115 -0.00085 0.00000 0.00001 -0.00003 -0.00001 -0.00086 D116 3.14020 0.00000 0.00001 0.00001 0.00002 3.14022 D117 0.00068 0.00000 0.00000 0.00000 0.00001 0.00069 D118 3.14117 0.00000 -0.00001 0.00002 0.00001 3.14118 D119 -3.14036 0.00000 0.00001 -0.00003 -0.00002 -3.14038 D120 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00073 0.00000 -0.00001 0.00003 0.00001 0.00074 D123 -0.00873 0.00000 0.00000 -0.00001 -0.00001 -0.00874 D124 -3.13977 0.00000 -0.00001 0.00001 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000616 0.000006 NO RMS Displacement 0.000159 0.000004 NO Predicted change in Energy=-3.927000D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992805 7.927545 6.677065 2 9 0 -2.007031 10.812610 2.835878 3 9 0 2.411504 9.469410 -0.000560 4 8 0 1.073005 8.393367 4.470902 5 7 0 1.117340 11.169480 5.084601 6 7 0 2.151640 10.906293 5.915174 7 7 0 2.700031 12.550460 4.462838 8 7 0 -0.511276 7.358156 6.486113 9 7 0 3.789615 4.282168 11.978957 10 6 0 3.071550 11.758960 5.503775 11 6 0 1.464470 12.145026 4.227473 12 6 0 -0.104847 10.396006 5.145289 13 6 0 -0.064472 9.168984 4.193295 14 6 0 -1.365139 8.319352 4.372019 15 6 0 -1.373682 7.104145 3.433399 16 6 0 -1.499272 7.859208 5.800199 17 6 0 -2.209186 7.235638 8.040412 18 6 0 -0.890867 7.007081 7.765207 19 6 0 2.997794 4.744549 11.268688 20 6 0 0.109762 6.429058 8.681346 21 6 0 -0.108433 6.398516 10.064131 22 6 0 0.832761 5.843764 10.916351 23 6 0 2.017538 5.316438 10.389716 24 6 0 2.251428 5.349207 9.010642 25 6 0 1.300767 5.902798 8.167379 26 6 0 0.062357 9.652479 2.751260 27 6 0 1.187751 9.325470 1.996861 28 6 0 1.312877 9.799712 0.701299 29 6 0 0.352561 10.600422 0.105706 30 6 0 -0.775839 10.932815 0.846914 31 6 0 -0.899380 10.457930 2.141358 32 1 0 4.042507 11.816219 5.975097 33 1 0 0.795231 12.524420 3.468770 34 1 0 0.904896 7.946658 5.320247 35 1 0 -2.219756 8.956926 4.135726 36 1 0 -2.757682 7.022031 8.945639 37 1 0 -1.011701 6.825519 10.485676 38 1 0 0.658084 5.825544 11.985888 39 1 0 3.170206 4.940750 8.605646 40 1 0 1.475637 5.924450 7.098230 41 1 0 1.961068 8.705371 2.429754 42 1 0 0.484967 10.953959 -0.909534 43 1 0 -1.559179 11.556170 0.432747 44 1 0 -0.946138 11.045096 4.900681 45 1 0 -0.210305 10.061247 6.177569 46 1 0 -0.494526 6.482229 3.614559 47 1 0 -2.270312 6.502802 3.599748 48 1 0 -1.364884 7.426570 2.389827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904087 0.000000 3 F 8.727804 5.419688 0.000000 4 O 4.649188 4.244132 4.789929 0.000000 5 N 5.471688 3.865980 5.515792 2.843483 0.000000 6 N 5.993224 5.175460 6.093281 3.092600 1.352367 7 N 7.660451 5.274804 5.431210 4.464157 2.190572 8 N 2.553165 5.243544 7.421385 2.764540 4.375250 9 N 9.348800 12.642930 13.126900 8.980692 10.104863 10 C 7.268614 5.814227 5.997950 4.048237 2.083779 11 C 6.607189 3.970288 5.092353 3.779874 1.344195 12 C 4.096331 3.020802 5.802617 2.419235 1.447648 13 C 4.035519 2.884029 4.879460 1.404457 2.488592 14 C 2.848867 2.998015 5.891105 2.441270 3.846258 15 C 3.717649 3.809314 5.631534 2.953773 5.045651 16 C 1.733264 4.215164 7.178839 2.944310 4.279794 17 C 1.717996 6.318447 9.539274 4.985430 5.939503 18 C 2.539577 6.326623 8.790668 4.078115 5.342668 19 C 8.191565 11.531779 12.233724 7.951641 9.113659 20 C 3.986042 7.606960 9.482470 4.744912 6.035179 21 C 4.704227 8.679663 10.820281 6.054704 7.004309 22 C 6.078540 9.901914 11.611059 6.935562 7.902756 23 C 6.760562 10.171801 11.196437 6.737358 7.950641 24 C 6.292487 9.279600 9.909766 5.591497 7.111648 25 C 4.975480 7.966975 8.981631 4.463044 6.105334 26 C 5.265107 2.373906 3.622777 2.358800 2.976366 27 C 6.429272 3.622453 2.346909 2.646291 3.597147 28 C 7.599584 4.074823 1.344874 4.030539 4.596502 29 C 7.843373 3.614767 2.351537 4.944195 5.069330 30 C 6.923672 2.342276 3.608174 4.795863 4.647378 31 C 5.599813 1.354639 4.065333 3.685036 3.638150 32 H 8.069086 6.889037 6.623908 4.774564 3.125357 33 H 6.765621 3.344177 4.897109 4.259933 2.133196 34 H 4.127152 4.781745 5.735820 0.974268 3.238401 35 H 2.848794 2.275615 6.230576 3.357412 4.114847 36 H 2.453909 7.229187 10.618127 6.047974 6.864746 37 H 4.432241 8.683720 11.343264 6.556039 7.250822 38 H 6.777241 10.756223 12.650185 7.952414 8.740499 39 H 7.114990 9.724853 9.754547 5.780565 7.443729 40 H 4.914951 7.361436 7.989706 3.627743 5.629691 41 H 6.571569 4.511231 2.587098 2.247729 3.719129 42 H 8.877531 4.500905 2.596471 5.987613 6.031251 43 H 7.362996 2.555091 4.506512 5.765276 5.380802 44 H 4.130800 2.333015 6.146439 3.360552 2.075388 45 H 3.541819 3.867774 6.737465 2.709506 2.045825 46 H 4.208240 4.652550 5.517005 2.615898 5.170054 47 H 3.467242 4.384890 6.609264 3.938389 5.954733 48 H 4.613189 3.475137 4.914087 3.347965 5.237615 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.472848 6.431652 0.000000 9 N 9.128607 11.226926 7.624350 0.000000 10 C 1.320047 1.359429 5.759228 9.916956 0.000000 11 C 2.203406 1.321508 5.649704 11.283454 2.088229 12 C 2.438207 3.602048 3.345374 9.962172 3.475005 13 C 3.300646 4.376015 2.955629 9.967522 4.273169 14 C 4.630478 5.868231 2.474342 10.036725 5.726778 15 C 5.748341 6.878751 3.182346 10.375440 6.761201 16 C 4.756796 6.436654 1.302945 8.885077 6.015675 17 C 6.083350 8.071355 2.305158 7.760203 7.401428 18 C 5.280466 7.384391 1.379646 6.862052 6.587501 19 C 8.206290 10.360526 6.482094 1.159853 9.079737 20 C 5.645052 7.872538 2.463323 5.387457 6.875827 21 C 6.530072 8.781137 3.726313 4.831177 7.722921 22 C 7.237432 9.492855 4.871020 3.508661 8.324525 23 C 7.161424 9.376819 5.079530 2.595315 8.154106 24 C 6.361847 8.528881 4.247548 3.509342 7.352255 25 C 5.552602 7.737763 2.868489 4.832073 6.672713 26 C 3.993433 4.276110 4.420645 11.308540 4.590081 27 C 4.333735 4.332273 5.187523 11.482457 4.665728 28 C 5.395603 4.862097 6.538563 12.796995 5.476802 29 C 6.089348 5.319574 7.208890 13.881922 6.154207 30 C 5.853041 5.270043 6.681971 13.747613 6.096824 31 C 4.873545 4.766939 5.351273 12.526175 5.363470 32 H 2.099269 2.151343 6.393152 9.637023 1.080823 33 H 3.231574 2.148746 6.123855 12.219834 3.147825 34 H 3.266152 5.015241 1.926427 8.129484 4.388817 35 H 5.106425 6.101213 3.316517 10.930790 6.141732 36 H 6.955045 8.969150 3.347923 7.718482 8.262256 37 H 6.895573 9.100905 4.065788 5.634817 8.113637 38 H 8.055947 10.295160 5.827849 3.491210 9.113069 39 H 6.622977 8.677074 4.887698 3.492366 7.491283 40 H 5.164820 7.235222 2.525475 5.645625 6.255456 41 H 4.126564 4.411826 4.937765 10.681553 4.472938 42 H 7.025433 6.026417 8.283592 14.884445 6.961966 43 H 6.652032 5.947362 7.440744 14.657274 6.870233 44 H 3.262620 3.968926 4.036858 10.875042 4.124941 45 H 2.522249 4.196015 2.737240 9.113354 3.755903 46 H 5.645119 6.910007 3.002224 9.651802 6.643036 47 H 6.656245 7.875493 3.486680 10.576629 7.732270 48 H 6.074742 6.861134 4.184840 11.331706 6.938892 11 12 13 14 15 11 C 0.000000 12 C 2.522740 0.000000 13 C 3.345992 1.553546 0.000000 14 C 4.760606 2.549269 1.563826 0.000000 15 C 5.839190 3.921333 2.560279 1.535515 0.000000 16 C 5.442928 2.967940 2.521171 1.506460 2.487496 17 C 7.220550 4.774715 4.810190 3.917136 4.684007 18 C 6.667957 4.355067 4.256208 3.668884 4.359712 19 C 10.329417 8.891646 8.888998 8.909458 9.277351 20 C 7.371873 5.318499 5.261193 4.931413 5.495206 21 C 8.340443 6.338371 6.491852 6.137512 6.787148 22 C 9.211192 7.409938 7.553913 7.334001 7.902627 23 C 9.214594 7.603324 7.587655 7.528125 7.942708 24 C 8.347525 6.779614 6.569698 6.589244 6.879453 25 C 7.383433 5.594435 5.322142 5.229871 5.568346 26 C 3.218371 2.512402 1.526211 2.538077 3.003586 27 C 3.605843 3.567836 2.533155 3.629173 3.682236 28 C 4.237615 4.702612 3.806435 4.778852 4.684874 29 C 4.539945 5.064426 4.351014 5.133732 5.126149 30 C 4.232802 4.383426 3.849079 4.427622 4.658973 31 C 3.575745 3.107848 2.562986 3.125108 3.625218 32 H 3.131865 4.461629 5.200956 6.636307 7.615704 33 H 1.080486 2.854997 3.538783 4.813072 5.838220 34 H 4.374194 2.655088 1.924519 2.488191 3.076026 35 H 4.872979 2.750093 2.166456 1.092111 2.154507 36 H 8.144491 5.732704 5.869204 4.953808 5.683924 37 H 8.578676 6.487718 6.781086 6.303432 7.067055 38 H 10.038880 8.262262 8.510298 8.263383 8.883015 39 H 8.601136 7.242918 6.914474 7.064553 7.216601 40 H 6.851054 5.129008 4.619262 4.608447 4.789706 41 H 3.912752 3.807937 2.725404 3.871054 3.832986 42 H 5.363479 6.109016 5.433865 6.185375 6.093990 43 H 4.887653 5.066470 4.698354 5.102207 5.372043 44 H 2.733877 1.090376 2.190326 2.807976 4.226914 45 H 3.309061 1.090315 2.180538 2.761856 4.198614 46 H 6.023338 4.220502 2.781822 2.169501 1.092023 47 H 6.795390 4.715397 3.510919 2.171542 1.092352 48 H 5.800519 4.242383 2.824814 2.173970 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431331 0.000000 18 C 2.226551 1.365995 0.000000 19 C 7.734925 6.613617 5.702202 0.000000 20 C 3.596571 2.537497 1.474680 4.227604 0.000000 21 C 4.716902 3.034696 2.503519 3.719571 1.400228 22 C 5.972889 4.411551 3.775435 2.453525 2.420856 23 C 6.316430 5.202668 4.266748 1.435462 2.792142 24 C 5.538483 4.939337 3.764794 2.453863 2.421001 25 C 4.155876 3.756642 2.486854 3.720155 1.399859 26 C 3.866592 6.243089 5.748602 10.259198 6.749712 27 C 4.882151 7.240931 6.555104 10.498946 7.364346 28 C 6.137794 8.534751 7.909113 11.834836 8.745853 29 C 6.585651 8.991323 8.551384 12.880244 9.539436 30 C 5.874134 8.214013 7.955337 12.694421 9.080002 31 C 4.527731 6.848182 6.598190 11.451587 7.747362 32 H 6.811742 8.020655 7.118319 8.895058 7.198039 33 H 5.697764 7.609050 7.193283 11.234607 8.049488 34 H 2.453166 4.195516 3.175751 7.072318 3.772576 35 H 2.120036 4.267261 4.329084 9.790102 5.699073 36 H 3.489735 1.079774 2.208765 6.611277 2.940018 37 H 4.822855 2.753450 2.729197 4.584713 2.161127 38 H 6.859498 5.077044 4.648594 2.675289 3.403657 39 H 6.179964 5.875701 4.633398 2.675820 3.403984 40 H 3.778658 4.023040 2.686502 4.593675 2.150930 41 H 4.904064 7.143571 6.283691 9.741133 6.905891 42 H 7.650831 10.059121 9.629221 13.898927 10.611338 43 H 6.517719 8.773031 8.654815 13.586089 9.854544 44 H 3.356333 5.095603 4.951174 9.787901 6.059386 45 H 2.579305 3.930620 3.508801 8.029861 4.423136 46 H 2.771752 4.805815 4.202432 8.590781 5.102972 47 H 2.697467 4.501142 4.416811 9.468740 5.611847 48 H 3.440331 5.716504 5.412521 10.249897 6.538565 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407624 1.399684 0.000000 24 C 2.789235 2.426712 1.399150 0.000000 25 C 2.414384 2.789151 2.407562 1.386114 0.000000 26 C 8.005969 9.042596 8.998332 7.905065 6.702844 27 C 8.679170 9.581524 9.338141 8.132355 7.057106 28 C 10.062350 10.964822 10.698678 9.472754 8.421903 29 C 10.818446 11.820594 11.681331 10.510892 9.378558 30 C 10.293803 11.396473 11.419794 10.343476 9.121545 31 C 8.937269 10.064360 10.147845 9.122155 7.867834 32 H 7.956256 8.389796 8.113969 7.365103 6.876902 33 H 9.046663 10.004951 10.067200 9.182404 8.135010 34 H 5.091956 5.978607 5.818551 4.709450 3.527073 35 H 6.793315 8.061421 8.385714 7.534715 6.162468 36 H 2.942501 4.261842 5.272298 5.281453 4.281283 37 H 1.084400 2.133392 3.385679 3.873400 3.401973 38 H 2.146856 1.083860 2.157562 3.408479 3.872985 39 H 3.873208 3.408584 2.157009 1.083980 2.147654 40 H 3.395672 3.872706 3.390754 2.142447 1.083573 41 H 8.239425 9.026860 8.651534 7.392986 6.419560 42 H 11.896450 12.887460 12.720199 11.530114 10.419699 43 H 11.021326 12.176162 12.282850 11.252885 9.998223 44 H 6.996690 8.149026 8.469380 7.717471 6.493314 45 H 5.341474 6.428935 6.724483 6.024098 4.851328 46 H 6.461661 7.448859 7.319309 6.159685 4.928183 47 H 6.817099 7.974715 8.117683 7.145257 5.828882 48 H 7.844139 8.946315 8.938214 7.824855 6.542759 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405788 1.385296 0.000000 29 C 2.825203 2.428892 1.384946 0.000000 30 C 2.443024 2.785969 2.380727 1.390382 0.000000 31 C 1.394873 2.378962 2.720496 2.394063 1.384327 32 H 5.560259 5.493616 6.271373 7.038722 7.091905 33 H 3.049586 3.543145 3.918022 3.899734 3.446099 34 H 3.196778 3.609158 4.993490 5.876987 5.634954 35 H 2.758366 4.040009 4.998508 5.055587 4.099429 36 H 7.296726 8.316116 9.604900 10.031097 9.209304 37 H 8.304607 9.118515 10.487303 11.129011 10.480040 38 H 10.013924 10.597673 11.981849 12.807479 12.337628 39 H 8.132217 8.175080 9.462446 10.593394 10.567594 40 H 5.898450 6.137896 7.480967 8.486543 8.320566 41 H 2.146039 1.081636 2.145994 3.402898 3.867499 42 H 3.908179 3.404852 2.147674 1.083158 2.162219 43 H 3.410121 3.868864 3.377274 2.162212 1.083388 44 H 2.752536 3.992840 4.928381 4.987599 4.058896 45 H 3.461362 4.469256 5.690169 6.121687 5.430961 46 H 3.332550 3.678453 4.770690 5.476233 5.248496 47 H 4.010205 4.742879 5.666557 5.989848 5.425547 48 H 2.668768 3.205649 3.956429 4.270850 3.875733 31 32 33 34 35 31 C 0.000000 32 H 6.400370 0.000000 33 H 2.983976 4.162694 0.000000 34 H 4.434775 5.024632 4.939220 0.000000 35 H 2.823812 7.125642 4.718262 3.491014 0.000000 36 H 7.845823 8.834643 8.537890 5.235730 5.212336 37 H 9.101355 8.414120 9.218429 5.622450 6.806185 38 H 10.990881 9.136307 10.836745 6.999343 8.928188 39 H 9.422729 7.413014 9.462561 4.996095 8.072270 40 H 7.124867 6.524047 7.562773 2.752507 5.623902 41 H 3.367016 5.155504 4.125999 3.169558 4.522489 42 H 3.386798 7.797289 4.661776 6.930395 6.062864 43 H 2.135608 7.884425 3.962095 6.556516 4.572143 44 H 2.821492 5.160966 2.696504 3.633548 2.562756 45 H 4.113780 4.605142 3.796830 2.539716 3.070267 46 H 4.259158 7.389739 6.180033 2.648076 3.061398 47 H 4.432764 8.586405 6.758299 3.889317 2.512479 48 H 3.076942 7.833457 5.640771 3.742961 2.474057 36 37 38 39 40 36 H 0.000000 37 H 2.336403 0.000000 38 H 4.726748 2.457390 0.000000 39 H 6.291835 4.957339 4.303447 0.000000 40 H 4.747483 4.298089 4.956549 2.472152 0.000000 41 H 8.219306 8.790283 10.065329 7.333214 5.455624 42 H 11.095011 12.212078 13.878851 11.571856 9.507979 43 H 9.719268 11.123856 13.085541 11.529404 9.238780 44 H 5.985685 7.000092 8.945244 8.242214 6.075790 45 H 4.836132 5.447197 7.240983 6.598705 4.561042 46 H 5.816673 6.899099 8.475782 6.381016 4.040869 47 H 5.393114 7.007443 8.908508 7.556339 5.158100 48 H 6.714329 8.125810 9.936804 8.085961 5.700350 41 42 43 44 45 41 H 0.000000 42 H 4.287875 0.000000 43 H 4.950478 2.518514 0.000000 44 H 4.475672 5.984561 4.538662 0.000000 45 H 4.538654 7.176864 6.087466 1.771962 0.000000 46 H 3.517963 6.436086 6.082952 4.762124 4.411255 47 H 4.911697 6.909268 6.006009 4.906964 4.852970 48 H 3.563549 5.172060 4.574004 4.424191 4.756214 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774620 1.771174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319211 0.0729732 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4813849004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4389291027 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000081 -0.000026 0.000055 Rot= 1.000000 0.000002 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3657 3654. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3043 2473. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728021 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000015740 0.000011170 -0.000004195 2 9 0.000004495 -0.000002651 -0.000002130 3 9 -0.000005551 -0.000000750 0.000002360 4 8 -0.000003568 0.000001455 0.000010771 5 7 0.000015257 0.000004375 0.000001490 6 7 -0.000009444 -0.000007064 -0.000002461 7 7 -0.000010480 0.000001377 -0.000008562 8 7 -0.000002001 -0.000005299 0.000001343 9 7 0.000003208 -0.000002380 0.000001551 10 6 -0.000002041 -0.000004906 0.000000554 11 6 0.000002779 -0.000002413 -0.000001841 12 6 0.000001418 0.000010941 0.000002958 13 6 0.000008539 -0.000001509 -0.000001525 14 6 -0.000001047 0.000000721 -0.000003348 15 6 -0.000004336 0.000007511 -0.000007034 16 6 -0.000006646 -0.000001869 0.000012790 17 6 0.000010258 -0.000006528 -0.000005542 18 6 0.000006236 0.000006697 0.000008086 19 6 -0.000008344 -0.000000841 -0.000018526 20 6 -0.000000403 0.000002522 -0.000014564 21 6 -0.000004270 -0.000000778 0.000011211 22 6 0.000004990 -0.000004801 -0.000003892 23 6 0.000008559 -0.000006324 0.000008158 24 6 -0.000000904 -0.000004736 0.000016547 25 6 -0.000003827 -0.000003706 -0.000008340 26 6 0.000003308 -0.000007608 -0.000007501 27 6 -0.000006630 -0.000002483 0.000012614 28 6 0.000013161 0.000000760 -0.000008798 29 6 -0.000003584 0.000000799 -0.000004462 30 6 -0.000009292 -0.000001641 0.000018177 31 6 -0.000003757 0.000012288 -0.000009378 32 1 0.000009931 -0.000001460 0.000002207 33 1 0.000005937 -0.000001247 0.000004791 34 1 0.000006650 0.000000929 -0.000008702 35 1 -0.000005155 0.000003157 0.000000150 36 1 -0.000002445 0.000001065 0.000001660 37 1 0.000002135 0.000001916 -0.000001303 38 1 0.000001391 0.000000323 0.000001209 39 1 -0.000000219 -0.000000263 -0.000003355 40 1 -0.000000657 0.000001766 0.000002170 41 1 -0.000002079 0.000000678 -0.000001121 42 1 0.000000065 0.000002171 -0.000001300 43 1 0.000000970 0.000001915 0.000000757 44 1 0.000004858 -0.000001118 0.000001965 45 1 0.000000105 -0.000002982 -0.000000653 46 1 0.000001635 -0.000001409 0.000001594 47 1 -0.000000853 0.000002326 0.000000980 48 1 -0.000002609 -0.000000094 0.000002444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018526 RMS 0.000006073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000013022 RMS 0.000003730 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 DE= 8.01D-09 DEPred=-3.93D-10 R=-2.04D+01 Trust test=-2.04D+01 RLast= 7.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00005 0.00036 0.00185 0.00217 0.00311 Eigenvalues --- 0.00425 0.00584 0.00751 0.00842 0.01134 Eigenvalues --- 0.01291 0.01390 0.01462 0.01557 0.01643 Eigenvalues --- 0.01744 0.01876 0.01924 0.01940 0.01994 Eigenvalues --- 0.02073 0.02121 0.02167 0.02189 0.02231 Eigenvalues --- 0.02294 0.02365 0.02486 0.02505 0.02830 Eigenvalues --- 0.03108 0.03222 0.03453 0.04046 0.04062 Eigenvalues --- 0.04338 0.04629 0.04811 0.04929 0.05192 Eigenvalues --- 0.05335 0.05557 0.05871 0.06206 0.06314 Eigenvalues --- 0.07169 0.07810 0.08158 0.08334 0.10508 Eigenvalues --- 0.11232 0.11541 0.11889 0.12703 0.13133 Eigenvalues --- 0.13424 0.13827 0.14376 0.14671 0.14710 Eigenvalues --- 0.15135 0.15697 0.15814 0.15857 0.15938 Eigenvalues --- 0.16261 0.16713 0.16960 0.17953 0.18438 Eigenvalues --- 0.19586 0.20034 0.20165 0.21028 0.21359 Eigenvalues --- 0.21643 0.22009 0.22367 0.22417 0.22872 Eigenvalues --- 0.23275 0.23845 0.24468 0.25078 0.25451 Eigenvalues --- 0.26081 0.26726 0.28468 0.28870 0.29928 Eigenvalues --- 0.30254 0.30909 0.31565 0.32133 0.32810 Eigenvalues --- 0.33213 0.33777 0.34199 0.34491 0.34529 Eigenvalues --- 0.34608 0.34749 0.35082 0.35237 0.35378 Eigenvalues --- 0.35550 0.35629 0.35661 0.35717 0.36035 Eigenvalues --- 0.36574 0.36806 0.37140 0.37813 0.38558 Eigenvalues --- 0.39563 0.41339 0.41562 0.41987 0.42503 Eigenvalues --- 0.43164 0.43854 0.44492 0.45836 0.46305 Eigenvalues --- 0.47133 0.47938 0.48442 0.48723 0.48888 Eigenvalues --- 0.49642 0.50643 0.51108 0.52365 0.57729 Eigenvalues --- 0.58758 0.63220 1.25421 Eigenvalue 1 is 5.07D-05 Eigenvector: D76 D74 D75 D73 D18 1 0.32448 0.32425 0.31621 0.31598 -0.27296 D19 D17 D15 D31 D16 1 -0.26847 -0.23485 -0.18574 -0.18131 -0.18125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 243 242 241 240 239 RFO step: Lambda=-6.45164741D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00486 0.04827 0.00585 0.25994 0.68108 Iteration 1 RMS(Cart)= 0.00015896 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 0.00002 0.00000 0.00002 3.27542 R2 3.24654 0.00001 0.00004 0.00000 0.00004 3.24658 R3 2.55990 -0.00001 -0.00002 0.00000 -0.00002 2.55988 R4 2.54144 0.00000 -0.00002 0.00000 -0.00002 2.54143 R5 2.65404 0.00000 -0.00001 0.00000 -0.00001 2.65403 R6 1.84110 -0.00001 -0.00002 0.00000 -0.00002 1.84108 R7 2.55560 -0.00001 -0.00002 0.00000 -0.00002 2.55558 R8 2.54016 -0.00001 -0.00001 0.00000 -0.00001 2.54015 R9 2.73566 0.00000 -0.00001 0.00000 -0.00001 2.73565 R10 2.49453 0.00000 0.00001 0.00000 0.00001 2.49454 R11 2.56895 0.00001 0.00002 0.00000 0.00002 2.56897 R12 2.49729 -0.00001 -0.00002 0.00000 -0.00002 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19180 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04246 0.00001 0.00002 0.00000 0.00002 2.04248 R17 2.04182 -0.00001 -0.00002 0.00000 -0.00002 2.04181 R18 2.93578 0.00000 0.00002 0.00000 0.00001 2.93579 R19 2.06051 0.00000 -0.00001 0.00000 -0.00001 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95520 0.00001 0.00003 0.00000 0.00003 2.95523 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84680 0.00001 0.00003 0.00000 0.00003 2.84683 R25 2.06379 0.00000 0.00001 0.00000 0.00001 2.06380 R26 2.06362 0.00000 0.00001 0.00000 0.00001 2.06364 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 -0.00001 0.00000 -0.00001 2.06410 R29 2.58136 0.00000 -0.00001 0.00000 -0.00001 2.58135 R30 2.04048 0.00000 0.00001 0.00000 0.00001 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71263 -0.00001 -0.00003 0.00000 -0.00004 2.71259 R33 2.64605 0.00001 0.00003 0.00000 0.00003 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64534 R35 2.61840 0.00001 0.00001 0.00000 0.00001 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00001 0.00000 0.00000 2.04820 R39 2.64401 -0.00001 -0.00002 0.00000 -0.00002 2.64399 R40 2.61938 0.00001 0.00001 0.00000 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04766 0.00000 -0.00001 0.00000 -0.00001 2.04765 R43 2.63382 -0.00001 -0.00002 0.00000 -0.00002 2.63380 R44 2.63593 0.00000 0.00002 0.00000 0.00002 2.63594 R45 2.61783 0.00001 0.00003 0.00000 0.00003 2.61786 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00001 0.00001 0.00000 0.00001 2.61718 R48 2.62744 0.00001 0.00002 0.00000 0.00003 2.62747 R49 2.04687 0.00000 0.00001 0.00000 0.00001 2.04688 R50 2.61600 -0.00001 -0.00004 0.00000 -0.00004 2.61596 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56335 -0.00001 -0.00003 0.00000 -0.00003 1.56332 A2 1.86062 0.00001 0.00005 0.00000 0.00006 1.86068 A3 1.91278 0.00001 0.00002 0.00000 0.00002 1.91280 A4 2.11293 0.00000 0.00001 0.00000 0.00000 2.11294 A5 2.25560 0.00000 -0.00003 0.00000 -0.00002 2.25558 A6 1.78837 -0.00001 -0.00001 0.00000 -0.00001 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95767 0.00000 0.00001 0.00000 0.00001 1.95768 A9 2.00895 0.00000 -0.00001 0.00000 -0.00001 2.00895 A10 2.12275 0.00000 0.00001 0.00000 0.00001 2.12276 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14436 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 -0.00001 -0.00002 0.00000 -0.00002 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86021 0.00000 0.00003 0.00000 0.00003 1.86024 A18 1.93131 0.00000 0.00001 0.00000 0.00001 1.93132 A19 1.91791 0.00000 -0.00004 0.00000 -0.00003 1.91788 A20 1.89709 0.00000 0.00001 0.00000 0.00001 1.89710 A21 1.91358 0.00000 -0.00002 0.00000 -0.00002 1.91356 A22 1.92942 0.00001 0.00003 0.00000 0.00003 1.92945 A23 1.86963 0.00000 -0.00001 0.00000 -0.00001 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90810 0.00000 -0.00001 0.00000 -0.00001 1.90808 A26 1.92753 -0.00001 0.00000 0.00000 0.00000 1.92753 A27 1.94415 -0.00001 -0.00004 0.00000 -0.00004 1.94411 A28 1.92661 0.00001 0.00002 0.00000 0.00002 1.92663 A29 1.88488 0.00000 0.00002 0.00000 0.00002 1.88490 A30 1.91483 0.00000 0.00001 0.00000 0.00001 1.91484 A31 1.90224 0.00000 -0.00001 0.00000 -0.00001 1.90223 A32 1.88995 0.00000 -0.00001 0.00000 -0.00001 1.88994 A33 1.92285 0.00000 -0.00001 0.00000 -0.00001 1.92283 A34 1.92532 0.00000 0.00001 0.00000 0.00000 1.92533 A35 1.92875 0.00000 0.00001 0.00000 0.00001 1.92876 A36 1.89868 0.00000 -0.00001 0.00000 -0.00001 1.89868 A37 1.89665 0.00000 0.00001 0.00000 0.00001 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98476 0.00000 0.00001 0.00000 0.00001 1.98477 A40 2.14635 0.00000 0.00001 0.00000 0.00001 2.14636 A41 2.15199 -0.00001 -0.00003 0.00000 -0.00003 2.15196 A42 1.92593 0.00001 0.00003 0.00000 0.00002 1.92595 A43 2.10978 -0.00001 -0.00003 0.00000 -0.00003 2.10975 A44 2.24727 0.00000 0.00001 0.00000 0.00001 2.24727 A45 1.99297 -0.00001 -0.00002 0.00000 -0.00002 1.99295 A46 2.08176 0.00000 -0.00001 0.00000 -0.00001 2.08175 A47 2.20841 0.00001 0.00003 0.00000 0.00003 2.20844 A48 2.11335 0.00001 0.00002 0.00000 0.00002 2.11337 A49 2.09043 0.00000 0.00000 0.00000 -0.00001 2.09043 A50 2.07940 -0.00001 -0.00002 0.00000 -0.00002 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10030 0.00000 -0.00002 0.00000 -0.00002 2.10028 A53 2.07644 0.00000 0.00002 0.00000 0.00002 2.07645 A54 2.08794 0.00000 0.00001 0.00000 0.00001 2.08795 A55 2.09924 0.00000 -0.00001 0.00000 -0.00001 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09179 0.00001 0.00006 0.00000 0.00006 2.09185 A58 2.09291 -0.00001 -0.00004 0.00000 -0.00004 2.09287 A59 2.09848 0.00000 -0.00002 0.00000 -0.00002 2.09846 A60 2.08787 0.00001 0.00003 0.00000 0.00003 2.08790 A61 2.09569 0.00000 0.00001 0.00000 0.00001 2.09570 A62 2.09962 0.00000 -0.00003 0.00000 -0.00003 2.09959 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A66 2.09924 0.00000 -0.00001 0.00000 -0.00001 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00001 0.00000 0.00001 2.04378 A69 2.09303 0.00000 0.00000 0.00000 0.00001 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 -0.00001 0.00000 -0.00001 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07601 0.00000 0.00002 0.00000 0.00002 2.07603 A74 2.13825 0.00000 -0.00002 0.00000 -0.00002 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08162 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11831 0.00000 -0.00002 0.00000 -0.00002 2.11829 A80 2.08325 0.00000 0.00001 0.00000 0.00001 2.08327 A81 2.08378 0.00000 -0.00001 0.00000 -0.00001 2.08377 A82 2.05168 0.00000 0.00001 0.00000 0.00001 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 -0.00001 0.00000 0.00000 3.14149 A85 3.14197 0.00000 -0.00007 0.00000 -0.00007 3.14190 D1 0.00027 0.00000 -0.00002 0.00000 -0.00002 0.00025 D2 3.12767 0.00000 -0.00004 0.00000 -0.00005 3.12763 D3 0.00802 0.00000 0.00005 0.00000 0.00006 0.00807 D4 -3.11309 0.00000 0.00001 0.00000 0.00002 -3.11308 D5 1.26395 0.00000 0.00009 0.00000 0.00009 1.26405 D6 -0.84950 0.00000 0.00008 0.00000 0.00008 -0.84942 D7 -2.95050 0.00000 0.00007 0.00000 0.00006 -2.95044 D8 0.00508 0.00000 0.00001 -0.00001 0.00001 0.00508 D9 3.08667 0.00000 -0.00003 0.00001 -0.00001 3.08666 D10 -0.00609 0.00000 -0.00002 0.00001 -0.00001 -0.00610 D11 -3.14020 0.00000 0.00001 0.00000 0.00001 -3.14019 D12 -3.08131 0.00000 0.00003 -0.00001 0.00001 -3.08130 D13 0.06776 0.00000 0.00005 -0.00002 0.00003 0.06779 D14 -1.58289 0.00000 0.00004 -0.00001 0.00003 -1.58286 D15 2.55867 0.00000 0.00004 -0.00001 0.00002 2.55869 D16 0.51498 0.00000 0.00001 -0.00001 -0.00001 0.51497 D17 1.48570 0.00000 -0.00001 0.00001 0.00000 1.48571 D18 -0.65592 0.00000 -0.00001 0.00001 0.00000 -0.65593 D19 -2.69961 0.00000 -0.00004 0.00001 -0.00003 -2.69964 D20 -0.00261 0.00000 -0.00001 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 -0.00001 0.00001 0.00000 3.13200 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13535 0.00000 0.00000 0.00000 0.00000 -3.13535 D24 0.00412 0.00000 0.00001 -0.00001 0.00001 0.00413 D25 3.13789 0.00000 -0.00001 0.00000 -0.00001 3.13788 D26 -0.00850 0.00000 -0.00002 0.00000 -0.00002 -0.00852 D27 -3.13585 0.00000 0.00001 0.00000 0.00001 -3.13584 D28 0.01509 0.00000 0.00006 0.00000 0.00006 0.01515 D29 -3.13628 0.00000 -0.00003 0.00000 -0.00003 -3.13631 D30 0.95248 0.00000 -0.00003 0.00001 -0.00003 0.95245 D31 3.07461 0.00000 -0.00001 0.00001 0.00000 3.07461 D32 -1.09227 0.00000 -0.00001 0.00001 0.00000 -1.09227 D33 3.07662 0.00000 -0.00003 0.00001 -0.00003 3.07659 D34 -1.08444 0.00000 -0.00001 0.00001 0.00000 -1.08444 D35 1.03186 0.00000 -0.00001 0.00001 0.00000 1.03186 D36 -1.11140 0.00000 -0.00004 0.00001 -0.00003 -1.11144 D37 1.01072 0.00000 -0.00001 0.00001 0.00000 1.01072 D38 3.12703 0.00000 -0.00001 0.00001 0.00000 3.12702 D39 -1.04216 0.00000 -0.00006 0.00000 -0.00007 -1.04222 D40 1.08963 0.00000 -0.00006 0.00000 -0.00006 1.08957 D41 -3.13045 0.00000 -0.00005 0.00000 -0.00005 -3.13050 D42 3.12843 0.00000 -0.00006 0.00000 -0.00006 3.12837 D43 -1.02297 0.00000 -0.00006 0.00000 -0.00005 -1.02303 D44 1.04014 0.00000 -0.00005 0.00000 -0.00005 1.04009 D45 1.02386 0.00000 -0.00006 0.00000 -0.00006 1.02380 D46 -3.12754 0.00000 -0.00005 0.00000 -0.00005 -3.12759 D47 -1.06443 0.00000 -0.00004 0.00000 -0.00004 -1.06447 D48 -0.02866 0.00000 -0.00018 0.00000 -0.00017 -0.02883 D49 -3.13847 0.00000 -0.00005 0.00000 -0.00005 -3.13852 D50 2.04362 0.00000 -0.00021 0.00000 -0.00020 2.04342 D51 -1.06619 0.00000 -0.00008 0.00000 -0.00008 -1.06627 D52 -2.13086 0.00000 -0.00021 0.00000 -0.00020 -2.13106 D53 1.04252 0.00000 -0.00008 0.00000 -0.00008 1.04244 D54 1.00711 0.00000 -0.00010 0.00000 -0.00010 1.00700 D55 3.10360 0.00000 -0.00012 0.00000 -0.00012 3.10348 D56 -1.08906 0.00000 -0.00011 0.00000 -0.00011 -1.08917 D57 -1.13147 0.00000 -0.00011 0.00000 -0.00012 -1.13159 D58 0.96503 0.00000 -0.00013 0.00000 -0.00013 0.96490 D59 3.05555 0.00000 -0.00012 0.00000 -0.00012 3.05542 D60 3.08507 0.00000 -0.00010 0.00000 -0.00011 3.08497 D61 -1.10162 0.00000 -0.00012 0.00000 -0.00012 -1.10174 D62 0.98890 0.00000 -0.00011 0.00000 -0.00011 0.98879 D63 2.36967 0.00000 0.00001 0.00000 0.00002 2.36969 D64 -0.78747 0.00000 -0.00001 0.00000 -0.00001 -0.78748 D65 -1.76457 0.00000 -0.00001 0.00000 0.00000 -1.76457 D66 1.36148 0.00000 -0.00003 0.00000 -0.00003 1.36145 D67 0.30967 0.00000 -0.00001 0.00000 -0.00001 0.30966 D68 -2.84747 0.00000 -0.00004 0.00000 -0.00004 -2.84751 D69 -0.01458 0.00000 -0.00008 0.00000 -0.00008 -0.01466 D70 3.13762 0.00000 0.00002 0.00000 0.00002 3.13764 D71 3.10447 0.00000 -0.00003 0.00000 -0.00004 3.10443 D72 -0.02652 0.00000 0.00007 0.00000 0.00007 -0.02645 D73 2.83203 0.00000 -0.00004 0.00000 -0.00004 2.83199 D74 -0.30736 0.00000 -0.00003 0.00000 -0.00003 -0.30739 D75 -0.32066 0.00000 -0.00015 0.00000 -0.00015 -0.32080 D76 2.82314 0.00000 -0.00014 0.00000 -0.00014 2.82300 D77 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D78 -0.02752 0.00000 -0.00005 0.00000 -0.00005 -0.02757 D79 -0.01121 0.00000 -0.00001 0.00000 -0.00001 -0.01122 D80 3.11188 0.00000 -0.00006 0.00000 -0.00006 3.11183 D81 -3.13621 0.00000 -0.00001 0.00000 -0.00001 -3.13621 D82 -0.00119 0.00000 0.00007 0.00000 0.00007 -0.00112 D83 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D84 -3.14062 0.00000 0.00007 0.00000 0.00008 -3.14054 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13925 0.00000 -0.00005 0.00000 -0.00005 3.13920 D87 -3.11607 0.00000 0.00005 0.00000 0.00005 -3.11601 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13803 0.00000 -0.00005 0.00000 -0.00004 3.13799 D90 0.00040 0.00000 0.00001 0.00000 0.00001 0.00041 D91 0.00604 0.00000 0.00000 0.00000 0.00001 0.00604 D92 -3.13159 0.00000 0.00006 0.00000 0.00006 -3.13153 D93 3.14155 0.00000 0.00004 0.00000 0.00003 3.14159 D94 0.00316 0.00000 -0.00001 0.00000 -0.00002 0.00315 D95 -0.00401 0.00000 -0.00002 0.00000 -0.00002 -0.00402 D96 3.14079 0.00000 -0.00007 0.00000 -0.00007 3.14072 D97 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 D98 -3.13502 0.00000 -0.00006 0.00000 -0.00006 -3.13509 D99 3.13835 0.00000 0.00006 0.00000 0.00006 3.13841 D100 0.00336 0.00000 -0.00002 0.00000 -0.00002 0.00334 D101 -3.10975 0.00000 0.00011 0.00000 0.00011 -3.10964 D102 0.02710 0.00000 0.00008 0.00000 0.00008 0.02717 D103 0.00176 0.00000 -0.00001 0.00000 -0.00001 0.00175 D104 3.13861 0.00000 -0.00004 0.00000 -0.00004 3.13857 D105 -0.02205 0.00000 -0.00012 0.00001 -0.00011 -0.02216 D106 3.10879 0.00000 -0.00009 0.00000 -0.00009 3.10870 D107 -3.13281 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00197 0.00000 0.00004 -0.00001 0.00003 -0.00194 D109 3.13917 0.00000 0.00001 0.00000 0.00000 3.13918 D110 -0.00041 0.00000 -0.00002 0.00000 -0.00001 -0.00042 D111 0.00236 0.00000 0.00003 0.00000 0.00003 0.00239 D112 -3.13722 0.00000 0.00001 0.00000 0.00001 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00065 0.00000 -0.00003 0.00000 -0.00003 0.00061 D115 -0.00086 0.00000 0.00003 -0.00001 0.00002 -0.00084 D116 3.14022 0.00000 -0.00001 -0.00001 -0.00002 3.14020 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14118 0.00000 -0.00002 0.00000 -0.00002 3.14116 D119 -3.14038 0.00000 0.00003 0.00000 0.00004 -3.14035 D120 0.00011 0.00000 0.00002 0.00000 0.00002 0.00013 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00074 0.00000 -0.00003 0.00000 -0.00002 0.00072 D123 -0.00874 0.00000 0.00001 0.00000 0.00001 -0.00873 D124 -3.13977 0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000639 0.000006 NO RMS Displacement 0.000159 0.000004 NO Predicted change in Energy=-8.382470D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992915 7.927603 6.677154 2 9 0 -2.007171 10.812301 2.835682 3 9 0 2.411842 9.469659 -0.000267 4 8 0 1.072973 8.393441 4.471025 5 7 0 1.117306 11.169543 5.084521 6 7 0 2.151595 10.906384 5.915096 7 7 0 2.700001 12.550436 4.462623 8 7 0 -0.511370 7.358192 6.486195 9 7 0 3.789813 4.282063 11.978674 10 6 0 3.071525 11.759001 5.503622 11 6 0 1.464438 12.145009 4.227310 12 6 0 -0.104896 10.396105 5.145254 13 6 0 -0.064511 9.169010 4.193342 14 6 0 -1.365201 8.319391 4.372093 15 6 0 -1.373720 7.104186 3.433471 16 6 0 -1.499364 7.859259 5.800294 17 6 0 -2.209270 7.235624 8.040478 18 6 0 -0.890939 7.007116 7.765295 19 6 0 2.997885 4.744404 11.268494 20 6 0 0.109702 6.429043 8.681387 21 6 0 -0.108394 6.398517 10.064205 22 6 0 0.832831 5.843710 10.916363 23 6 0 2.017546 5.316310 10.389656 24 6 0 2.251332 5.349079 9.010577 25 6 0 1.300647 5.902714 8.167357 26 6 0 0.062357 9.652420 2.751275 27 6 0 1.187871 9.325558 1.997015 28 6 0 1.313098 9.799826 0.701455 29 6 0 0.352732 10.600409 0.105760 30 6 0 -0.775799 10.932657 0.846859 31 6 0 -0.899413 10.457769 2.141273 32 1 0 4.042502 11.816279 5.974924 33 1 0 0.795198 12.524361 3.468601 34 1 0 0.904880 7.946713 5.320350 35 1 0 -2.219825 8.956955 4.135784 36 1 0 -2.757784 7.021985 8.945690 37 1 0 -1.011589 6.825621 10.485801 38 1 0 0.658241 5.825549 11.985917 39 1 0 3.170081 4.940628 8.605504 40 1 0 1.475488 5.924409 7.098208 41 1 0 1.961225 8.705576 2.430002 42 1 0 0.485210 10.953989 -0.909459 43 1 0 -1.559162 11.555921 0.432598 44 1 0 -0.946167 11.045190 4.900591 45 1 0 -0.210385 10.061385 6.177544 46 1 0 -0.494495 6.482340 3.614580 47 1 0 -2.270283 6.502765 3.599889 48 1 0 -1.365027 7.426601 2.389899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904088 0.000000 3 F 8.727960 5.419683 0.000000 4 O 4.649243 4.244116 4.789913 0.000000 5 N 5.471798 3.866167 5.515478 2.843428 0.000000 6 N 5.993318 5.175614 6.092899 3.092515 1.352354 7 N 7.660550 5.274989 5.430617 4.464067 2.190558 8 N 2.553187 5.243524 7.421432 2.764561 4.375348 9 N 9.348876 12.642917 13.126500 8.980504 10.104901 10 C 7.268716 5.814404 5.997421 4.048143 2.083766 11 C 6.607288 3.970492 5.091903 3.779802 1.344190 12 C 4.096447 3.020925 5.802470 2.419220 1.447643 13 C 4.035587 2.884021 4.879454 1.404452 2.488578 14 C 2.848904 2.997881 5.891239 2.441303 3.846265 15 C 3.717699 3.809033 5.631740 2.953811 5.045622 16 C 1.733277 4.215122 7.178957 2.944355 4.279868 17 C 1.718019 6.318494 9.539348 4.985444 5.939655 18 C 2.539616 6.326650 8.790702 4.078121 5.342789 19 C 8.191633 11.531795 12.233416 7.951500 9.113754 20 C 3.986085 7.606995 9.482421 4.744881 6.035317 21 C 4.704326 8.679769 10.820217 6.054669 7.004448 22 C 6.078638 9.902016 11.610926 6.935502 7.902899 23 C 6.760640 10.171863 11.196262 6.737296 7.950801 24 C 6.292517 9.279600 9.909604 5.591440 7.111802 25 C 4.975496 7.966961 8.981533 4.463007 6.105488 26 C 5.265188 2.373899 3.622770 2.358794 2.976342 27 C 6.429382 3.622438 2.346914 2.646275 3.596936 28 C 7.599733 4.074827 1.344865 4.030537 4.596273 29 C 7.843498 3.614763 2.351546 4.944187 5.069175 30 C 6.923749 2.342259 3.608191 4.795848 4.647337 31 C 5.599884 1.354630 4.065337 3.685037 3.638198 32 H 8.069203 6.889220 6.623337 4.774478 3.125358 33 H 6.765708 3.344399 4.896712 4.259873 2.133186 34 H 4.127238 4.781759 5.735788 0.974256 3.238422 35 H 2.848824 2.275477 6.230740 3.357448 4.114862 36 H 2.453913 7.229255 10.618206 6.047993 6.864925 37 H 4.432359 8.683842 11.343211 6.555989 7.250908 38 H 6.777355 10.756344 12.650030 7.952338 8.740611 39 H 7.114990 9.724779 9.754299 5.780458 7.443829 40 H 4.914947 7.361354 7.989612 3.627703 5.629801 41 H 6.571685 4.511212 2.587100 2.247709 3.718844 42 H 8.877672 4.500902 2.596492 5.987610 6.031069 43 H 7.363071 2.555092 4.506521 5.765267 5.380813 44 H 4.130945 2.333199 6.146294 3.360540 2.075382 45 H 3.541908 3.867862 6.737326 2.709475 2.045844 46 H 4.208355 4.652251 5.517063 2.615867 5.169961 47 H 3.467263 4.384672 6.609530 3.938387 5.954721 48 H 4.613195 3.474771 4.914439 3.348089 5.237611 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472942 6.431729 0.000000 9 N 9.128657 11.226963 7.624307 0.000000 10 C 1.320052 1.359440 5.759315 9.916998 0.000000 11 C 2.203406 1.321498 5.649779 11.283480 2.088229 12 C 2.438195 3.602023 3.345484 9.962224 3.474991 13 C 3.300611 4.375966 2.955659 9.967420 4.273126 14 C 4.630469 5.868202 2.474340 10.036645 5.726763 15 C 5.748306 6.878662 3.182340 10.375304 6.761141 16 C 4.756854 6.436705 1.302944 8.885050 6.015732 17 C 6.083492 8.071506 2.305142 7.760277 7.401579 18 C 5.280582 7.384503 1.379647 6.862063 6.587617 19 C 8.206405 10.360635 6.482063 1.159855 9.079854 20 C 5.645200 7.872679 2.463314 5.387470 6.875976 21 C 6.530202 8.781282 3.726328 4.831210 7.723056 22 C 7.237575 9.493011 4.871029 3.508701 8.324673 23 C 7.161606 9.376996 5.079538 2.595298 8.154292 24 C 6.362043 8.529052 4.247535 3.509280 7.352452 25 C 5.552793 7.737923 2.868471 4.832038 6.672900 26 C 3.993382 4.276022 4.420664 11.308384 4.590009 27 C 4.333490 4.331927 5.187551 11.482181 4.665414 28 C 5.395331 4.861660 6.538614 12.796698 5.476425 29 C 6.089163 5.319260 7.208924 13.881682 6.153948 30 C 5.852978 5.269928 6.681979 13.747456 6.096736 31 C 4.873566 4.766938 5.351289 12.526078 5.363482 32 H 2.099290 2.151361 6.393253 9.637078 1.080835 33 H 3.231563 2.148728 6.123912 12.219842 3.147817 34 H 3.266141 5.015219 1.926477 8.129315 4.388791 35 H 5.106422 6.101198 3.316519 10.930750 6.141729 36 H 6.955219 8.969341 3.347914 7.718625 8.262445 37 H 6.895629 9.100993 4.065796 5.634875 8.113702 38 H 8.056046 10.295283 5.827858 3.491295 9.113175 39 H 6.623131 8.677189 4.887654 3.492285 7.491435 40 H 5.164974 7.235328 2.525450 5.645560 6.255598 41 H 4.126218 4.411381 4.937800 10.681214 4.472506 42 H 7.025215 6.026043 8.283636 14.884185 6.961657 43 H 6.652022 5.947321 7.440755 14.657163 6.870210 44 H 3.262609 3.968894 4.036972 10.875139 4.124927 45 H 2.522272 4.196031 2.737355 9.113466 3.755930 46 H 5.645027 6.909831 3.002262 9.651662 6.642900 47 H 6.656204 7.875427 3.486588 10.576403 7.732214 48 H 6.074745 6.861072 4.184859 11.331597 6.938872 11 12 13 14 15 11 C 0.000000 12 C 2.522716 0.000000 13 C 3.345954 1.553554 0.000000 14 C 4.760586 2.549292 1.563841 0.000000 15 C 5.839111 3.921332 2.560260 1.535515 0.000000 16 C 5.442982 2.968031 2.521219 1.506478 2.487523 17 C 7.220695 4.774867 4.810241 3.917148 4.684008 18 C 6.668065 4.355196 4.256245 3.668898 4.359725 19 C 10.329506 8.891741 8.888936 8.909399 9.277235 20 C 7.372000 5.318635 5.261208 4.931406 5.495177 21 C 8.340583 6.338518 6.491886 6.137544 6.787168 22 C 9.211337 7.410084 7.553929 7.334017 7.902616 23 C 9.214748 7.603476 7.587659 7.528116 7.942650 24 C 8.347665 6.779750 6.569684 6.589202 6.879353 25 C 7.383566 5.594571 5.322137 5.229828 5.568254 26 C 3.218309 2.512404 1.526217 2.538097 3.003532 27 C 3.605553 3.567734 2.533145 3.629262 3.682343 28 C 4.237268 4.702510 3.806444 4.778970 4.685016 29 C 4.539697 5.064352 4.351014 5.133803 5.126195 30 C 4.232719 4.383401 3.849070 4.427622 4.658891 31 C 3.575769 3.107886 2.562996 3.125088 3.625087 32 H 3.131874 4.461632 5.200925 6.636305 7.615659 33 H 1.080477 2.854962 3.538747 4.813045 5.838128 34 H 4.374190 2.655152 1.924546 2.488242 3.076066 35 H 4.872973 2.750110 2.166486 1.092115 2.154505 36 H 8.144670 5.732872 5.869263 4.953821 5.683920 37 H 8.578770 6.487826 6.781110 6.303476 7.067113 38 H 10.039000 8.262387 8.510307 8.263406 8.883024 39 H 8.601215 7.242999 6.914403 7.064459 7.216442 40 H 6.851135 5.129105 4.619229 4.608378 4.789588 41 H 3.912392 3.807800 2.725390 3.871171 3.833179 42 H 5.363190 6.108928 5.433868 6.185460 6.094066 43 H 4.887640 5.066477 4.698353 5.102193 5.371925 44 H 2.733848 1.090370 2.190335 2.808003 4.226909 45 H 3.309069 1.090316 2.180520 2.761846 4.198608 46 H 6.023178 4.220463 2.781735 2.169495 1.092030 47 H 6.795346 4.715417 3.510909 2.171544 1.092350 48 H 5.800459 4.242388 2.824842 2.173974 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431319 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734907 6.613677 5.702212 0.000000 20 C 3.596569 2.537512 1.474678 4.227615 0.000000 21 C 4.716938 3.034781 2.503548 3.719593 1.400244 22 C 5.972917 4.411634 3.775464 2.453554 2.420878 23 C 6.316447 5.202728 4.266777 1.435443 2.792172 24 C 5.538469 4.939343 3.764795 2.453806 2.421005 25 C 4.155854 3.756629 2.486847 3.720128 1.399856 26 C 3.866641 6.243144 5.748635 10.259091 6.749713 27 C 4.882233 7.240983 6.555127 10.498736 7.364311 28 C 6.137907 8.534838 7.909162 11.834615 8.745836 29 C 6.585733 8.991405 8.551430 12.880072 9.539430 30 C 5.874167 8.214076 7.955369 12.694316 9.080005 31 C 4.527761 6.848252 6.598234 11.451534 7.747389 32 H 6.811812 8.020820 7.118449 8.895197 7.198206 33 H 5.697806 7.609180 7.193375 11.234674 8.049593 34 H 2.453240 4.195553 3.175778 7.072190 3.772558 35 H 2.120046 4.267286 4.329107 9.790079 5.699083 36 H 3.489723 1.079778 2.208769 6.611392 2.940053 37 H 4.822894 2.753570 2.729221 4.584752 2.161129 38 H 6.859532 5.077147 4.648624 2.675351 3.403678 39 H 6.179913 5.875685 4.633380 2.675757 3.403976 40 H 3.778621 4.023009 2.686493 4.593625 2.150926 41 H 4.904161 7.143614 6.283706 9.740867 6.905835 42 H 7.650926 10.059216 9.629276 13.898741 10.611336 43 H 6.517748 8.773109 8.654860 13.586026 9.854568 44 H 3.356434 5.095794 4.951325 9.788036 6.059546 45 H 2.579369 3.930774 3.508941 8.030010 4.423301 46 H 2.771825 4.805878 4.202499 8.590666 5.102982 47 H 2.697438 4.501070 4.416737 9.468523 5.611718 48 H 3.440353 5.716489 5.412542 10.249811 6.538559 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399686 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414384 2.789152 2.407577 1.386121 0.000000 26 C 8.005996 9.042597 8.998304 7.905011 6.702805 27 C 8.679138 9.581445 9.338033 8.132244 7.057033 28 C 10.062337 10.964755 10.698570 9.472641 8.421836 29 C 10.818464 11.820567 11.681260 10.510799 9.378498 30 C 10.293849 11.396491 11.419769 10.343412 9.121494 31 C 8.937342 10.064413 10.147860 9.122129 7.867813 32 H 7.956400 8.389957 8.114179 7.365335 6.877120 33 H 9.046792 10.005083 10.067331 9.182511 8.135110 34 H 5.091934 5.978559 5.818497 4.709395 3.527040 35 H 6.793374 8.061468 8.385734 7.534695 6.162443 36 H 2.942626 4.261971 5.272394 5.281483 4.281288 37 H 1.084399 2.133406 3.385694 3.873385 3.401966 38 H 2.146858 1.083862 2.157564 3.408462 3.872989 39 H 3.873196 3.408572 2.157005 1.083982 2.147641 40 H 3.395674 3.872703 3.390759 2.142450 1.083569 41 H 8.239351 9.026731 8.651381 7.392848 6.419474 42 H 11.896469 12.887430 12.720121 11.530017 10.419640 43 H 11.021406 12.176219 12.282858 11.252843 9.998188 44 H 6.996881 8.149217 8.469563 7.717620 6.493458 45 H 5.341642 6.429112 6.724679 6.024280 4.851507 46 H 6.461715 7.448871 7.319265 6.159596 4.928111 47 H 6.817038 7.974613 8.117517 7.145035 5.828668 48 H 7.844173 8.946324 8.938190 7.824801 6.542711 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405794 1.385311 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443014 2.785970 2.380744 1.390395 0.000000 31 C 1.394881 2.378963 2.720510 2.394061 1.384308 32 H 5.560194 5.493303 6.270981 7.038454 7.091818 33 H 3.049534 3.542894 3.917704 3.899495 3.446025 34 H 3.196784 3.609135 4.993482 5.876982 5.634951 35 H 2.758422 4.040123 4.998659 5.055698 4.099468 36 H 7.296791 8.316173 9.604993 10.031191 9.209381 37 H 8.304639 9.118486 10.487301 11.129045 10.480102 38 H 10.013922 10.597582 11.981769 12.807449 12.337652 39 H 8.132092 8.174895 9.462250 10.593216 10.567448 40 H 5.898375 6.137810 7.480887 8.486453 8.320470 41 H 2.146026 1.081634 2.146002 3.402902 3.867498 42 H 3.908179 3.404865 2.147681 1.083161 2.162233 43 H 3.410118 3.868864 3.377282 2.162213 1.083387 44 H 2.752542 3.992744 4.928281 4.987521 4.058871 45 H 3.461352 4.469159 5.690076 6.121618 5.430931 46 H 3.332384 3.678418 4.770681 5.476139 5.248308 47 H 4.010198 4.743016 5.666759 5.989978 5.425552 48 H 2.668761 3.205882 3.956689 4.270953 3.875641 31 32 33 34 35 31 C 0.000000 32 H 6.400387 0.000000 33 H 2.984009 4.162694 0.000000 34 H 4.434795 5.024608 4.939218 0.000000 35 H 2.823827 7.125652 4.718250 3.491070 0.000000 36 H 7.845906 8.834851 8.538053 5.235773 5.212362 37 H 9.101440 8.414185 9.218526 5.622417 6.806257 38 H 10.990940 9.136417 10.836860 6.999282 8.928245 39 H 9.422627 7.413207 9.462603 4.995990 8.072198 40 H 7.124795 6.524221 7.562818 2.752469 5.623845 41 H 3.367016 5.155062 4.125703 3.169519 4.522617 42 H 3.386796 7.796961 4.661498 6.930393 6.062989 43 H 2.135598 7.884403 3.962095 6.556524 4.572164 44 H 2.821539 5.160968 2.696460 3.633612 2.562784 45 H 4.113801 4.605188 3.796818 2.539771 3.070244 46 H 4.258946 7.389619 6.179857 2.648073 3.061395 47 H 4.432708 8.586355 6.758257 3.889297 2.512525 48 H 3.076782 7.833456 5.640685 3.743065 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336599 0.000000 38 H 4.726908 2.457402 0.000000 39 H 6.291848 4.957326 4.303442 0.000000 40 H 4.747468 4.298084 4.956548 2.472127 0.000000 41 H 8.219350 8.790207 10.065180 7.333007 5.455546 42 H 11.095117 12.212115 13.878817 11.571670 9.507894 43 H 9.719363 11.123958 13.085611 11.529277 9.238690 44 H 5.985898 7.000258 8.945425 8.242303 6.075882 45 H 4.836303 5.447308 7.241134 6.598840 4.561180 46 H 5.816738 6.899196 8.475816 6.380855 4.040765 47 H 5.393036 7.007448 8.908442 7.556058 5.157861 48 H 6.714304 8.125867 9.936827 8.085852 5.700287 41 42 43 44 45 41 H 0.000000 42 H 4.287887 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475548 5.984466 4.538675 0.000000 45 H 4.538522 7.176782 6.087466 1.771964 0.000000 46 H 3.518034 6.436022 6.082742 4.762083 4.411243 47 H 4.911891 6.909440 6.005982 4.907009 4.852964 48 H 3.563893 5.172195 4.573838 4.424161 4.756210 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319159 0.0729741 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4795563095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4371001571 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000097 0.000027 -0.000059 Rot= 1.000000 -0.000002 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3634 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3642 3618. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000194 0.000002145 0.000000599 2 9 -0.000000001 0.000001944 0.000001166 3 9 -0.000001555 -0.000000711 -0.000000642 4 8 0.000000034 -0.000000660 -0.000000144 5 7 0.000001712 0.000000207 0.000001377 6 7 0.000001968 -0.000001114 -0.000001097 7 7 0.000002554 -0.000000969 0.000000248 8 7 -0.000000621 0.000000566 0.000000102 9 7 -0.000000750 -0.000002827 -0.000002375 10 6 0.000001764 -0.000001939 -0.000000899 11 6 0.000001801 -0.000001537 -0.000000202 12 6 0.000001360 0.000000490 0.000000570 13 6 -0.000000574 0.000000008 0.000000837 14 6 -0.000000360 0.000001862 0.000001240 15 6 -0.000001787 0.000001360 0.000000242 16 6 -0.000000124 0.000001080 0.000000812 17 6 0.000000765 0.000001376 0.000000290 18 6 -0.000000207 0.000000029 0.000000750 19 6 0.000000330 -0.000002627 -0.000001169 20 6 0.000000169 -0.000000236 -0.000000376 21 6 0.000000329 -0.000000262 0.000000236 22 6 0.000001174 -0.000001621 -0.000000736 23 6 -0.000000123 -0.000001734 -0.000001075 24 6 -0.000000489 -0.000001620 -0.000000824 25 6 -0.000000198 -0.000001168 -0.000001110 26 6 -0.000001161 0.000000013 -0.000000015 27 6 -0.000000058 -0.000000245 -0.000001125 28 6 -0.000001317 0.000000681 0.000000789 29 6 -0.000001206 0.000000561 0.000000290 30 6 0.000000050 0.000001401 0.000000501 31 6 0.000000305 0.000001527 0.000000735 32 1 0.000002187 -0.000002308 -0.000001024 33 1 0.000001587 0.000000191 0.000000169 34 1 -0.000000749 0.000000056 -0.000000765 35 1 -0.000000490 0.000002184 0.000000960 36 1 0.000000354 0.000001476 0.000001236 37 1 0.000000757 0.000000209 0.000000263 38 1 0.000000837 -0.000001126 -0.000000400 39 1 -0.000001134 -0.000002287 -0.000001610 40 1 -0.000001076 -0.000001012 -0.000000787 41 1 -0.000001089 -0.000000561 -0.000000750 42 1 -0.000001071 0.000000664 0.000000423 43 1 0.000000001 0.000001908 0.000001212 44 1 0.000000886 0.000001099 0.000000742 45 1 0.000001119 -0.000000013 0.000000265 46 1 -0.000001733 0.000000446 0.000000062 47 1 -0.000002015 0.000001808 0.000000638 48 1 -0.000001964 0.000001284 0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002827 RMS 0.000001132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000843 RMS 0.000000231 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 DE= -8.33D-09 DEPred=-8.38D-09 R= 9.93D-01 Trust test= 9.93D-01 RLast= 7.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00080 0.00103 0.00161 0.00310 0.00379 Eigenvalues --- 0.00470 0.00656 0.00799 0.00873 0.00920 Eigenvalues --- 0.01353 0.01454 0.01512 0.01665 0.01726 Eigenvalues --- 0.01829 0.01872 0.01959 0.02028 0.02048 Eigenvalues --- 0.02093 0.02128 0.02177 0.02189 0.02282 Eigenvalues --- 0.02303 0.02364 0.02480 0.02660 0.02948 Eigenvalues --- 0.03154 0.03259 0.03526 0.03963 0.04100 Eigenvalues --- 0.04270 0.04507 0.04771 0.04777 0.05213 Eigenvalues --- 0.05399 0.05579 0.06048 0.06318 0.06617 Eigenvalues --- 0.07333 0.08005 0.08366 0.08604 0.10506 Eigenvalues --- 0.10894 0.11717 0.12172 0.12934 0.13439 Eigenvalues --- 0.13649 0.13917 0.14235 0.14451 0.14868 Eigenvalues --- 0.15403 0.15715 0.15804 0.15898 0.16006 Eigenvalues --- 0.16843 0.17091 0.17676 0.17993 0.18924 Eigenvalues --- 0.19369 0.19746 0.20429 0.21242 0.21771 Eigenvalues --- 0.21821 0.21956 0.22373 0.22569 0.23172 Eigenvalues --- 0.23520 0.24605 0.24787 0.25214 0.25710 Eigenvalues --- 0.26673 0.27044 0.27992 0.28643 0.29412 Eigenvalues --- 0.30545 0.30732 0.31085 0.32776 0.32844 Eigenvalues --- 0.33512 0.33892 0.34245 0.34586 0.34762 Eigenvalues --- 0.34932 0.35161 0.35362 0.35437 0.35562 Eigenvalues --- 0.35592 0.35638 0.35730 0.35963 0.36413 Eigenvalues --- 0.36878 0.37460 0.37870 0.38388 0.38872 Eigenvalues --- 0.39889 0.41582 0.42004 0.42227 0.42532 Eigenvalues --- 0.43201 0.43663 0.44549 0.45289 0.46200 Eigenvalues --- 0.47177 0.47717 0.48364 0.48635 0.49598 Eigenvalues --- 0.50301 0.51230 0.51525 0.52923 0.58390 Eigenvalues --- 0.59571 0.63387 1.25616 En-DIIS/RFO-DIIS IScMMF= 0 using points: 244 243 242 241 240 RFO step: Lambda=-2.87442376D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.31885 0.00390 0.05242 0.00405 0.62078 Iteration 1 RMS(Cart)= 0.00004487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 -0.00001 3.27541 R2 3.24658 0.00000 0.00000 0.00000 0.00000 3.24658 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 -0.00001 -0.00001 2.65402 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 -0.00001 -0.00001 2.55557 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49727 0.00000 0.00000 0.00001 0.00001 2.49728 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00001 0.00001 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00001 0.00001 2.06051 R20 2.06040 0.00000 0.00000 0.00001 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00001 0.00001 2.58136 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00001 0.00001 2.78675 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 -0.00001 -0.00001 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 -0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86068 0.00000 0.00000 0.00000 -0.00001 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00001 0.00001 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90068 0.00000 0.00000 0.00001 0.00001 1.90069 A17 1.86024 0.00000 0.00000 -0.00001 0.00000 1.86024 A18 1.93132 0.00000 0.00000 0.00001 0.00001 1.93133 A19 1.91788 0.00000 0.00000 -0.00001 -0.00001 1.91786 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 -0.00001 -0.00001 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00001 0.00001 1.86963 A24 1.91502 0.00000 0.00000 0.00001 0.00000 1.91503 A25 1.90808 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00001 0.00001 1.92664 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88488 A30 1.91484 0.00000 0.00000 -0.00001 -0.00001 1.91483 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00001 0.00001 1.88995 A33 1.92283 0.00000 0.00000 0.00001 0.00001 1.92284 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89868 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 0.00000 0.00000 0.00000 0.00000 2.15197 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 0.00000 -0.00001 -0.00001 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00001 2.08176 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07938 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 -0.00001 -0.00001 2.09922 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00001 2.09288 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09845 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0.00002 0.00002 -0.00871 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-6.786431D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992915 7.927590 6.677152 2 9 0 -2.007192 10.812298 2.835656 3 9 0 2.411818 9.469636 -0.000283 4 8 0 1.072975 8.393475 4.471036 5 7 0 1.117325 11.169570 5.084515 6 7 0 2.151620 10.906390 5.915067 7 7 0 2.700040 12.550429 4.462589 8 7 0 -0.511365 7.358213 6.486211 9 7 0 3.789816 4.282082 11.978706 10 6 0 3.071558 11.758996 5.503584 11 6 0 1.464467 12.145017 4.227287 12 6 0 -0.104881 10.396142 5.145251 13 6 0 -0.064508 9.169036 4.193344 14 6 0 -1.365193 8.319418 4.372110 15 6 0 -1.373724 7.104207 3.433496 16 6 0 -1.499357 7.859280 5.800307 17 6 0 -2.209282 7.235587 8.040470 18 6 0 -0.890941 7.007103 7.765305 19 6 0 2.997883 4.744407 11.268523 20 6 0 0.109701 6.429026 8.681401 21 6 0 -0.108431 6.398430 10.064211 22 6 0 0.832794 5.843623 10.916369 23 6 0 2.017544 5.316296 10.389676 24 6 0 2.251361 5.349128 9.010604 25 6 0 1.300678 5.902757 8.167381 26 6 0 0.062350 9.652436 2.751271 27 6 0 1.187865 9.325573 1.997008 28 6 0 1.313084 9.799821 0.701444 29 6 0 0.352710 10.600386 0.105740 30 6 0 -0.775814 10.932647 0.846841 31 6 0 -0.899424 10.457770 2.141260 32 1 0 4.042534 11.816266 5.974888 33 1 0 0.795233 12.524360 3.468564 34 1 0 0.904859 7.946728 5.320345 35 1 0 -2.219813 8.956990 4.135796 36 1 0 -2.757806 7.021927 8.945674 37 1 0 -1.011651 6.825488 10.485803 38 1 0 0.658167 5.825403 11.985916 39 1 0 3.170135 4.940728 8.605536 40 1 0 1.475537 5.924488 7.098234 41 1 0 1.961223 8.705596 2.429993 42 1 0 0.485185 10.953950 -0.909486 43 1 0 -1.559177 11.555907 0.432577 44 1 0 -0.946158 11.045229 4.900600 45 1 0 -0.210362 10.061415 6.177543 46 1 0 -0.494505 6.482353 3.614601 47 1 0 -2.270291 6.502793 3.599923 48 1 0 -1.365034 7.426616 2.389921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904108 0.000000 3 F 8.727954 5.419682 0.000000 4 O 4.649242 4.244126 4.789919 0.000000 5 N 5.471837 3.866216 5.515493 2.843418 0.000000 6 N 5.993351 5.175650 6.092892 3.092482 1.352348 7 N 7.660592 5.275040 5.430615 4.464043 2.190560 8 N 2.553182 5.243544 7.421437 2.764567 4.375366 9 N 9.348885 12.642958 13.126529 8.980528 10.104927 10 C 7.268753 5.814446 5.997415 4.048114 2.083763 11 C 6.607328 3.970541 5.091904 3.779781 1.344189 12 C 4.096487 3.020961 5.802475 2.419211 1.447642 13 C 4.035598 2.884033 4.879453 1.404448 2.488584 14 C 2.848899 2.997883 5.891234 2.441298 3.846269 15 C 3.717666 3.809020 5.631733 2.953817 5.045628 16 C 1.733274 4.215135 7.178954 2.944353 4.279883 17 C 1.718019 6.318528 9.539353 4.985456 5.939714 18 C 2.539620 6.326686 8.790713 4.078136 5.342836 19 C 8.191643 11.531840 12.233448 7.951528 9.113790 20 C 3.986093 7.607039 9.482442 4.744906 6.035367 21 C 4.704333 8.679835 10.820259 6.054712 7.004543 22 C 6.078646 9.902079 11.610968 6.935542 7.902985 23 C 6.760651 10.171910 11.196292 6.737325 7.950845 24 C 6.292528 9.279628 9.909613 5.591451 7.111804 25 C 4.975507 7.966988 8.981537 4.463014 6.105489 26 C 5.265195 2.373902 3.622770 2.358800 2.976356 27 C 6.429387 3.622440 2.346911 2.646284 3.596944 28 C 7.599734 4.074826 1.344864 4.030544 4.596286 29 C 7.843500 3.614760 2.351545 4.944193 5.069202 30 C 6.923758 2.342256 3.608188 4.795853 4.647364 31 C 5.599895 1.354632 4.065334 3.685041 3.638226 32 H 8.069233 6.889262 6.623336 4.774448 3.125353 33 H 6.765752 3.344446 4.896691 4.259847 2.133190 34 H 4.127218 4.781759 5.735788 0.974255 3.238436 35 H 2.848831 2.275464 6.230727 3.357438 4.114860 36 H 2.453914 7.229291 10.618213 6.048009 6.864993 37 H 4.432365 8.683922 11.343265 6.556040 7.251034 38 H 6.777357 10.756418 12.650087 7.952388 8.740725 39 H 7.114998 9.724791 9.754290 5.780452 7.443794 40 H 4.914957 7.361363 7.989597 3.627689 5.629766 41 H 6.571692 4.511217 2.587090 2.247724 3.718847 42 H 8.877674 4.500900 2.596489 5.987616 6.031098 43 H 7.363084 2.555086 4.506518 5.765272 5.380842 44 H 4.130983 2.333248 6.146312 3.360539 2.075391 45 H 3.541951 3.867897 6.737326 2.709454 2.045842 46 H 4.208323 4.652247 5.517061 2.615887 5.169976 47 H 3.467213 4.384650 6.609523 3.938393 5.954726 48 H 4.613168 3.474751 4.914430 3.348096 5.237619 6 7 8 9 10 6 N 0.000000 7 N 2.261266 0.000000 8 N 4.472947 6.431740 0.000000 9 N 9.128683 11.226985 7.624319 0.000000 10 C 1.320054 1.359435 5.759322 9.917023 0.000000 11 C 2.203402 1.321502 5.649792 11.283505 2.088226 12 C 2.438189 3.602022 3.345507 9.962254 3.474988 13 C 3.300599 4.375961 2.955673 9.967447 4.273117 14 C 4.630456 5.868200 2.474341 10.036658 5.726753 15 C 5.748290 6.878657 3.182334 10.375314 6.761129 16 C 4.756856 6.436715 1.302943 8.885062 6.015737 17 C 6.083551 8.071569 2.305142 7.760288 7.401641 18 C 5.280624 7.384547 1.379651 6.862068 6.587660 19 C 8.206442 10.360668 6.482076 1.159854 9.079890 20 C 5.645248 7.872726 2.463325 5.387470 6.876024 21 C 6.530309 8.781388 3.726342 4.831206 7.723168 22 C 7.237674 9.493109 4.871041 3.508696 8.324778 23 C 7.161651 9.377038 5.079552 2.595296 8.154338 24 C 6.362033 8.529039 4.247545 3.509282 7.352437 25 C 5.552780 7.737910 2.868481 4.832038 6.672883 26 C 3.993377 4.276024 4.420677 11.308415 4.590006 27 C 4.333474 4.331912 5.187565 11.482214 4.665397 28 C 5.395323 4.861657 6.538623 12.796729 5.476418 29 C 6.089171 5.319282 7.208934 13.881714 6.153961 30 C 5.852989 5.269955 6.681991 13.747488 6.096752 31 C 4.873577 4.766962 5.351303 12.526110 5.363498 32 H 2.099288 2.151356 6.393254 9.637097 1.080834 33 H 3.231562 2.148733 6.123926 12.219869 3.147816 34 H 3.266146 5.015226 1.926469 8.129352 4.388799 35 H 5.106407 6.101193 3.316525 10.930766 6.141718 36 H 6.955293 8.969419 3.347916 7.718640 8.262524 37 H 6.895771 9.101138 4.065810 5.634870 8.113852 38 H 8.056180 10.295420 5.827870 3.491292 9.113321 39 H 6.623074 8.677128 4.887659 3.492291 7.491368 40 H 5.164913 7.235270 2.525455 5.645563 6.255532 41 H 4.126196 4.411353 4.937818 10.681252 4.472478 42 H 7.025226 6.026070 8.283645 14.884217 6.961674 43 H 6.652037 5.947353 7.440769 14.657195 6.870231 44 H 3.262614 3.968910 4.036991 10.875164 4.124936 45 H 2.522268 4.196034 2.737367 9.113485 3.755929 46 H 5.645018 6.909830 3.002259 9.651676 6.642893 47 H 6.656189 7.875423 3.486577 10.576410 7.732202 48 H 6.074730 6.861068 4.184856 11.331609 6.938860 11 12 13 14 15 11 C 0.000000 12 C 2.522712 0.000000 13 C 3.345949 1.553558 0.000000 14 C 4.760584 2.549298 1.563839 0.000000 15 C 5.839109 3.921339 2.560261 1.535515 0.000000 16 C 5.442994 2.968051 2.521226 1.506477 2.487511 17 C 7.220755 4.774924 4.810266 3.917148 4.683976 18 C 6.668109 4.355244 4.256272 3.668904 4.359711 19 C 10.329540 8.891778 8.888967 8.909414 9.277244 20 C 7.372047 5.318685 5.261241 4.931418 5.495173 21 C 8.340681 6.338603 6.491939 6.137562 6.787155 22 C 9.211427 7.410159 7.553978 7.334033 7.902606 23 C 9.214790 7.603520 7.587693 7.528131 7.942655 24 C 8.347661 6.779763 6.569699 6.589213 6.879367 25 C 7.383561 5.594584 5.322150 5.229838 5.568265 26 C 3.218310 2.512410 1.526219 2.538097 3.003532 27 C 3.605540 3.567737 2.533147 3.629265 3.682349 28 C 4.237267 4.702515 3.806444 4.778969 4.685016 29 C 4.539718 5.064363 4.351016 5.133802 5.126187 30 C 4.232744 4.383414 3.849073 4.427624 4.658887 31 C 3.575792 3.107902 2.563000 3.125089 3.625082 32 H 3.131871 4.461626 5.200916 6.636292 7.615644 33 H 1.080480 2.854960 3.538737 4.813043 5.838121 34 H 4.374194 2.655158 1.924537 2.488209 3.076033 35 H 4.872967 2.750108 2.166475 1.092116 2.154506 36 H 8.144742 5.732936 5.869291 4.953821 5.683886 37 H 8.578902 6.487934 6.781175 6.303496 7.067094 38 H 10.039122 8.262481 8.510365 8.263422 8.883007 39 H 8.601171 7.242985 6.914401 7.064463 7.216460 40 H 6.851091 5.129089 4.619223 4.608383 4.789607 41 H 3.912371 3.807803 2.725394 3.871176 3.833189 42 H 5.363215 6.108942 5.433871 6.185460 6.094059 43 H 4.887669 5.066491 4.698358 5.102197 5.371922 44 H 2.733861 1.090374 2.190346 2.808014 4.226921 45 H 3.309071 1.090319 2.180517 2.761843 4.198604 46 H 6.023182 4.220479 2.781746 2.169499 1.092029 47 H 6.795343 4.715422 3.510909 2.171543 1.092351 48 H 5.800457 4.242395 2.824842 2.173975 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431321 0.000000 18 C 2.226565 1.365996 0.000000 19 C 7.734920 6.613688 5.702217 0.000000 20 C 3.596582 2.537521 1.474683 4.227616 0.000000 21 C 4.716953 3.034787 2.503553 3.719590 1.400243 22 C 5.972930 4.411642 3.775467 2.453548 2.420876 23 C 6.316461 5.202740 4.266783 1.435442 2.792174 24 C 5.538480 4.939355 3.764800 2.453809 2.421005 25 C 4.155866 3.756642 2.486853 3.720129 1.399858 26 C 3.866646 6.243164 5.748659 10.259127 6.749745 27 C 4.882239 7.241000 6.555149 10.498773 7.364342 28 C 6.137909 8.534850 7.909180 11.834649 8.745862 29 C 6.585735 8.991419 8.551449 12.880107 9.539458 30 C 5.874174 8.214097 7.955394 12.694352 9.080037 31 C 4.527769 6.848275 6.598261 11.451570 7.747422 32 H 6.811812 8.020876 7.118485 8.895227 7.198247 33 H 5.697819 7.609242 7.193420 11.234710 8.049641 34 H 2.453215 4.195554 3.175786 7.072229 3.772584 35 H 2.120052 4.267297 4.329122 9.790098 5.699102 36 H 3.489727 1.079779 2.208773 6.611406 2.940063 37 H 4.822910 2.753571 2.729224 4.584748 2.161129 38 H 6.859543 5.077147 4.648625 2.675346 3.403674 39 H 6.179920 5.875696 4.633382 2.675764 3.403975 40 H 3.778629 4.023019 2.686496 4.593630 2.150927 41 H 4.904170 7.143634 6.283731 9.740908 6.905868 42 H 7.650928 10.059229 9.629295 13.898776 10.611364 43 H 6.517757 8.773132 8.654886 13.586062 9.854602 44 H 3.356452 5.095845 4.951368 9.788067 6.059589 45 H 2.579382 3.930837 3.508987 8.030037 4.423346 46 H 2.771816 4.805845 4.202483 8.590678 5.102977 47 H 2.697422 4.501019 4.416711 9.468527 5.611704 48 H 3.440345 5.716463 5.412532 10.249822 6.538559 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407636 1.399682 0.000000 24 C 2.789219 2.426684 1.399139 0.000000 25 C 2.414383 2.789148 2.407577 1.386120 0.000000 26 C 8.006049 9.042647 8.998340 7.905029 6.702820 27 C 8.679189 9.581495 9.338070 8.132261 7.057046 28 C 10.062384 10.964801 10.698603 9.472654 8.421845 29 C 10.818514 11.820616 11.681294 10.510813 9.378508 30 C 10.293903 11.396542 11.419805 10.343428 9.121509 31 C 8.937397 10.064465 10.147897 9.122147 7.867828 32 H 7.956509 8.390061 8.114220 7.365308 6.877092 33 H 9.046889 10.005171 10.067374 9.182509 8.135108 34 H 5.091978 5.978605 5.818535 4.709416 3.527053 35 H 6.793400 8.061491 8.385754 7.534709 6.162457 36 H 2.942629 4.261978 5.272408 5.281499 4.281305 37 H 1.084400 2.133407 3.385694 3.873384 3.401966 38 H 2.146854 1.083863 2.157562 3.408458 3.872985 39 H 3.873193 3.408567 2.157006 1.083981 2.147638 40 H 3.395673 3.872700 3.390761 2.142452 1.083570 41 H 8.239404 9.026783 8.651421 7.392869 6.419490 42 H 11.896520 12.887479 12.720155 11.530031 10.419650 43 H 11.021462 12.176273 12.282895 11.252861 9.998204 44 H 6.996957 8.149285 8.469602 7.717631 6.493470 45 H 5.341726 6.429184 6.724714 6.024282 4.851508 46 H 6.461700 7.448860 7.319271 6.159613 4.928125 47 H 6.817004 7.974586 8.117515 7.145051 5.828682 48 H 7.844166 8.946319 8.938197 7.824814 6.542722 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405794 1.385308 0.000000 29 C 2.825199 2.428894 1.384950 0.000000 30 C 2.443014 2.785966 2.380742 1.390394 0.000000 31 C 1.394879 2.378961 2.720507 2.394059 1.384308 32 H 5.560192 5.493289 6.270978 7.038471 7.091836 33 H 3.049521 3.542863 3.917682 3.899498 3.446037 34 H 3.196780 3.609138 4.993481 5.876979 5.634946 35 H 2.758410 4.040116 4.998649 5.055687 4.099460 36 H 7.296814 8.316193 9.605008 10.031207 9.209404 37 H 8.304703 9.118549 10.487360 11.129108 10.480170 38 H 10.013983 10.597644 11.981829 12.807512 12.337716 39 H 8.132092 8.174894 9.462245 10.593212 10.567448 40 H 5.898371 6.137805 7.480877 8.486445 8.320467 41 H 2.146030 1.081633 2.145995 3.402895 3.867493 42 H 3.908180 3.404861 2.147679 1.083163 2.162234 43 H 3.410117 3.868860 3.377279 2.162211 1.083386 44 H 2.752559 3.992758 4.928299 4.987547 4.058898 45 H 3.461354 4.469158 5.690077 6.121628 5.430945 46 H 3.332394 3.678434 4.770687 5.476137 5.248309 47 H 4.010196 4.743022 5.666758 5.989968 5.425544 48 H 2.668759 3.205887 3.956687 4.270942 3.875633 31 32 33 34 35 31 C 0.000000 32 H 6.400404 0.000000 33 H 2.984023 4.162694 0.000000 34 H 4.434789 5.024616 4.939214 0.000000 35 H 2.823817 7.125638 4.718244 3.491040 0.000000 36 H 7.845932 8.834925 8.538126 5.235779 5.212373 37 H 9.101509 8.414334 9.218656 5.622467 6.806287 38 H 10.991004 9.136567 10.836979 6.999336 8.928270 39 H 9.422628 7.413124 9.462563 4.995997 8.072204 40 H 7.124794 6.524143 7.562780 2.752457 5.623854 41 H 3.367014 5.155037 4.125666 3.169531 4.522613 42 H 3.386796 7.796982 4.661506 6.930391 6.062980 43 H 2.135598 7.884426 3.962117 6.556519 4.572159 44 H 2.821568 5.160973 2.696479 3.633615 2.562785 45 H 4.113816 4.605182 3.796826 2.539765 3.070241 46 H 4.258948 7.389609 6.179855 2.648051 3.061399 47 H 4.432699 8.586339 6.758251 3.889264 2.512526 48 H 3.076772 7.833442 5.640676 3.743036 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.336588 0.000000 38 H 4.726903 2.457397 0.000000 39 H 6.291865 4.957323 4.303441 0.000000 40 H 4.747484 4.298084 4.956546 2.472125 0.000000 41 H 8.219373 8.790271 10.065244 7.333010 5.455542 42 H 11.095133 12.212179 13.878880 11.571665 9.507885 43 H 9.719389 11.124028 13.085677 11.529278 9.238689 44 H 5.985954 7.000356 8.945510 8.242290 6.075870 45 H 4.836373 5.447420 7.241225 6.598813 4.561151 46 H 5.816701 6.899174 8.475798 6.380880 4.040790 47 H 5.392979 7.007399 8.908400 7.556086 5.157892 48 H 6.714275 8.125856 9.936818 8.085868 5.700303 41 42 43 44 45 41 H 0.000000 42 H 4.287879 0.000000 43 H 4.950472 2.518512 0.000000 44 H 4.475561 5.984495 4.538702 0.000000 45 H 4.538519 7.176795 6.087483 1.771967 0.000000 46 H 3.518055 6.436019 6.082743 4.762103 4.411246 47 H 4.911903 6.909429 6.005974 4.907016 4.852959 48 H 3.563900 5.172184 4.573832 4.424175 4.756208 46 47 48 46 H 0.000000 47 H 1.775964 0.000000 48 H 1.774625 1.771170 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319157 0.0729738 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4757144249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4332583676 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000022 -0.000011 0.000018 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1640 136. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2908 1512. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.10D-07 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001887 0.000001758 0.000001483 2 9 0.000001534 0.000001914 0.000002063 3 9 -0.000000905 -0.000000305 -0.000000776 4 8 0.000001636 -0.000002268 -0.000002624 5 7 -0.000000371 -0.000000811 -0.000005057 6 7 0.000004578 0.000001063 0.000003514 7 7 -0.000001766 -0.000000658 -0.000003323 8 7 0.000001463 -0.000000759 0.000001878 9 7 0.000000473 -0.000003720 -0.000000974 10 6 0.000002517 -0.000005057 0.000002749 11 6 0.000002908 0.000001059 -0.000001357 12 6 -0.000002386 -0.000001823 0.000002137 13 6 -0.000000936 0.000003064 0.000001465 14 6 -0.000001308 0.000003490 -0.000000134 15 6 -0.000002731 0.000001567 -0.000001446 16 6 -0.000000038 0.000001518 0.000002947 17 6 0.000003458 0.000001230 0.000001289 18 6 -0.000002186 0.000001032 -0.000000917 19 6 -0.000000037 -0.000002393 -0.000002705 20 6 -0.000000813 -0.000000181 -0.000003544 21 6 -0.000000409 0.000001429 0.000000058 22 6 -0.000001881 -0.000000860 0.000001528 23 6 0.000000585 -0.000001991 -0.000001975 24 6 0.000000298 -0.000001902 -0.000001718 25 6 -0.000002004 -0.000000923 -0.000001685 26 6 0.000001624 -0.000001583 0.000000423 27 6 -0.000001736 -0.000000622 0.000001554 28 6 -0.000001393 -0.000000519 -0.000001124 29 6 -0.000000215 0.000002695 -0.000001209 30 6 -0.000000169 0.000001066 -0.000000090 31 6 -0.000002463 0.000002771 0.000000989 32 1 0.000003084 -0.000002600 -0.000001284 33 1 0.000002289 0.000000214 0.000002285 34 1 0.000000543 -0.000000713 0.000001268 35 1 -0.000000574 0.000000644 0.000002038 36 1 0.000000853 0.000001688 0.000000148 37 1 0.000001234 -0.000000558 0.000000123 38 1 0.000001526 -0.000000743 -0.000000374 39 1 -0.000000704 -0.000002523 -0.000001431 40 1 -0.000000623 -0.000000557 -0.000000001 41 1 -0.000000601 -0.000001045 0.000000343 42 1 -0.000001420 0.000000484 0.000001163 43 1 -0.000000486 0.000001662 0.000001176 44 1 0.000003291 0.000000364 0.000000647 45 1 0.000000962 0.000000842 -0.000001128 46 1 -0.000000913 0.000000437 0.000000484 47 1 -0.000001890 0.000002040 0.000000437 48 1 -0.000002012 0.000001085 0.000000687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005057 RMS 0.000001782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004223 RMS 0.000000890 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 DE= 4.60D-10 DEPred=-6.79D-11 R=-6.78D+00 Trust test=-6.78D+00 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00150 0.00198 0.00236 0.00334 0.00444 Eigenvalues --- 0.00533 0.00581 0.00774 0.00909 0.01417 Eigenvalues --- 0.01450 0.01501 0.01586 0.01671 0.01727 Eigenvalues --- 0.01845 0.01903 0.01973 0.02026 0.02041 Eigenvalues --- 0.02090 0.02118 0.02180 0.02209 0.02262 Eigenvalues --- 0.02311 0.02383 0.02508 0.02607 0.02888 Eigenvalues --- 0.03233 0.03370 0.03635 0.03736 0.04194 Eigenvalues --- 0.04320 0.04652 0.04831 0.04995 0.05294 Eigenvalues --- 0.05470 0.05628 0.05875 0.06366 0.06573 Eigenvalues --- 0.07547 0.07884 0.08094 0.08412 0.10622 Eigenvalues --- 0.11049 0.11911 0.12260 0.13297 0.13523 Eigenvalues --- 0.13824 0.14083 0.14466 0.14623 0.14853 Eigenvalues --- 0.15086 0.15766 0.15788 0.15860 0.15984 Eigenvalues --- 0.16736 0.17213 0.17878 0.18370 0.18903 Eigenvalues --- 0.19363 0.19624 0.20681 0.21299 0.21533 Eigenvalues --- 0.21924 0.22167 0.22410 0.22762 0.23103 Eigenvalues --- 0.23495 0.24227 0.24656 0.25493 0.25696 Eigenvalues --- 0.26630 0.27393 0.28349 0.28761 0.29782 Eigenvalues --- 0.30539 0.30572 0.32064 0.32738 0.33282 Eigenvalues --- 0.33907 0.34128 0.34222 0.34480 0.34769 Eigenvalues --- 0.35138 0.35186 0.35415 0.35471 0.35525 Eigenvalues --- 0.35611 0.35631 0.35797 0.36228 0.36346 Eigenvalues --- 0.36765 0.37431 0.37935 0.38614 0.39039 Eigenvalues --- 0.40378 0.41546 0.41707 0.42815 0.43203 Eigenvalues --- 0.43572 0.44276 0.45117 0.45900 0.45927 Eigenvalues --- 0.46640 0.47740 0.48386 0.48807 0.49473 Eigenvalues --- 0.50475 0.50539 0.51763 0.52369 0.58406 Eigenvalues --- 0.59673 0.62796 1.26164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 245 244 243 242 241 RFO step: Lambda=-4.06061300D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.09485 0.76220 0.00610 0.13341 0.00344 Iteration 1 RMS(Cart)= 0.00004087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27541 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24658 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65402 0.00000 0.00001 0.00001 0.00001 2.65404 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55557 0.00000 0.00001 0.00000 0.00001 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 -0.00001 -0.00001 2.49453 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49728 0.00000 -0.00001 0.00000 -0.00001 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 -0.00001 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06051 0.00000 -0.00001 0.00000 -0.00001 2.06050 R20 2.06040 0.00000 -0.00001 0.00000 -0.00001 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00001 0.00001 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 -0.00001 0.00000 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78675 0.00000 -0.00001 0.00000 -0.00001 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00001 2.64608 R34 2.64535 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-0.00002 -0.00001 -0.00002 -0.00874 D124 -3.13977 0.00000 -0.00001 -0.00001 -0.00002 -3.13979 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-5.922801D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927599 6.677146 2 9 0 -2.007179 10.812309 2.835689 3 9 0 2.411824 9.469678 -0.000280 4 8 0 1.072984 8.393451 4.471019 5 7 0 1.117310 11.169554 5.084517 6 7 0 2.151620 10.906392 5.915066 7 7 0 2.699998 12.550441 4.462583 8 7 0 -0.511358 7.358195 6.486201 9 7 0 3.789770 4.282028 11.978720 10 6 0 3.071542 11.759005 5.503576 11 6 0 1.464431 12.145012 4.227291 12 6 0 -0.104888 10.396110 5.145258 13 6 0 -0.064505 9.169019 4.193341 14 6 0 -1.365188 8.319394 4.372097 15 6 0 -1.373693 7.104185 3.433474 16 6 0 -1.499350 7.859263 5.800298 17 6 0 -2.209263 7.235621 8.040474 18 6 0 -0.890933 7.007112 7.765300 19 6 0 2.997865 4.744385 11.268526 20 6 0 0.109706 6.429038 8.681396 21 6 0 -0.108404 6.398506 10.064213 22 6 0 0.832813 5.843692 10.916379 23 6 0 2.017533 5.316294 10.389680 24 6 0 2.251332 5.349072 9.010602 25 6 0 1.300657 5.902713 8.167375 26 6 0 0.062351 9.652425 2.751270 27 6 0 1.187862 9.325567 1.997003 28 6 0 1.313084 9.799845 0.701450 29 6 0 0.352712 10.600425 0.105757 30 6 0 -0.775817 10.932669 0.846860 31 6 0 -0.899422 10.457778 2.141276 32 1 0 4.042529 11.816285 5.974856 33 1 0 0.795175 12.524370 3.468596 34 1 0 0.904887 7.946722 5.320343 35 1 0 -2.219821 8.956950 4.135785 36 1 0 -2.757784 7.021975 8.945681 37 1 0 -1.011608 6.825599 10.485801 38 1 0 0.658214 5.825524 11.985932 39 1 0 3.170084 4.940619 8.605538 40 1 0 1.475509 5.924417 7.098228 41 1 0 1.961222 8.705585 2.429980 42 1 0 0.485183 10.953998 -0.909464 43 1 0 -1.559186 11.555927 0.432603 44 1 0 -0.946164 11.045191 4.900602 45 1 0 -0.210373 10.061374 6.177543 46 1 0 -0.494470 6.482336 3.614594 47 1 0 -2.270259 6.502766 3.599886 48 1 0 -1.364990 7.426593 2.389900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904080 0.000000 3 F 8.727952 5.419683 0.000000 4 O 4.649246 4.244123 4.789914 0.000000 5 N 5.471803 3.866171 5.515479 2.843430 0.000000 6 N 5.993341 5.175618 6.092879 3.092507 1.352355 7 N 7.660556 5.274978 5.430589 4.464058 2.190559 8 N 2.553188 5.243531 7.421441 2.764571 4.375356 9 N 9.348881 12.642950 13.126571 8.980550 10.104954 10 C 7.268733 5.814401 5.997390 4.048131 2.083767 11 C 6.607286 3.970482 5.091889 3.779795 1.344190 12 C 4.096448 3.020934 5.802471 2.419220 1.447644 13 C 4.035585 2.884025 4.879453 1.404455 2.488578 14 C 2.848900 2.997887 5.891235 2.441302 3.846265 15 C 3.717698 3.809047 5.631728 2.953800 5.045618 16 C 1.733277 4.215124 7.178956 2.944357 4.279869 17 C 1.718021 6.318490 9.539349 4.985451 5.939664 18 C 2.539620 6.326657 8.790715 4.078136 5.342805 19 C 8.191640 11.531821 12.233471 7.951537 9.113794 20 C 3.986090 7.607007 9.482443 4.744902 6.035337 21 C 4.704329 8.679779 10.820244 6.054693 7.004474 22 C 6.078642 9.902033 11.610964 6.935533 7.902934 23 C 6.760646 10.171886 11.196309 6.737329 7.950837 24 C 6.292525 9.279624 9.909649 5.591472 7.111833 25 C 4.975504 7.966981 8.981565 4.463032 6.105510 26 C 5.265181 2.373902 3.622768 2.358799 2.976350 27 C 6.429377 3.622442 2.346911 2.646279 3.596944 28 C 7.599725 4.074826 1.344866 4.030539 4.596271 29 C 7.843489 3.614762 2.351548 4.944193 5.069178 30 C 6.923740 2.342260 3.608191 4.795855 4.647341 31 C 5.599876 1.354632 4.065335 3.685042 3.638200 32 H 8.069229 6.889217 6.623294 4.774465 3.125359 33 H 6.765698 3.344385 4.896713 4.259874 2.133189 34 H 4.127237 4.781760 5.735790 0.974256 3.238424 35 H 2.848815 2.275483 6.230735 3.357451 4.114870 36 H 2.453913 7.229249 10.618207 6.048002 6.864937 37 H 4.432359 8.683849 11.343233 6.556011 7.250939 38 H 6.777360 10.756360 12.650070 7.952370 8.740650 39 H 7.114999 9.724811 9.754355 5.780495 7.443864 40 H 4.914956 7.361375 7.989642 3.627724 5.629814 41 H 6.571688 4.511219 2.587092 2.247718 3.718858 42 H 8.877661 4.500902 2.596492 5.987614 6.031075 43 H 7.363060 2.555091 4.506523 5.765274 5.380820 44 H 4.130938 2.333206 6.146297 3.360540 2.075383 45 H 3.541906 3.867868 6.737323 2.709464 2.045852 46 H 4.208349 4.652273 5.517070 2.615862 5.169964 47 H 3.467262 4.384674 6.609513 3.938380 5.954718 48 H 4.613199 3.474796 4.914415 3.348073 5.237608 6 7 8 9 10 6 N 0.000000 7 N 2.261265 0.000000 8 N 4.472958 6.431738 0.000000 9 N 9.128725 11.227046 7.624320 0.000000 10 C 1.320049 1.359442 5.759328 9.917082 0.000000 11 C 2.203405 1.321499 5.649782 11.283544 2.088231 12 C 2.438200 3.602023 3.345486 9.962256 3.474994 13 C 3.300608 4.375955 2.955667 9.967459 4.273118 14 C 4.630470 5.868192 2.474342 10.036664 5.726757 15 C 5.748296 6.878642 3.182339 10.375313 6.761123 16 C 4.756863 6.436703 1.302943 8.885060 6.015736 17 C 6.083521 8.071521 2.305140 7.760276 7.401605 18 C 5.280614 7.384526 1.379649 6.862067 6.587647 19 C 8.206460 10.360699 6.482073 1.159855 9.079921 20 C 5.645236 7.872710 2.463317 5.387473 6.876013 21 C 6.530251 8.781326 3.726332 4.831208 7.723109 22 C 7.237632 9.493068 4.871035 3.508697 8.324739 23 C 7.161658 9.377053 5.079547 2.595299 8.154353 24 C 6.362083 8.529097 4.247545 3.509287 7.352498 25 C 5.552823 7.737954 2.868479 4.832044 6.672932 26 C 3.993380 4.276011 4.420673 11.308433 4.590000 27 C 4.333481 4.331910 5.187562 11.482241 4.665396 28 C 5.395312 4.861628 6.538623 12.796761 5.476395 29 C 6.089151 5.319233 7.208935 13.881742 6.153925 30 C 5.852973 5.269908 6.681989 13.747505 6.096721 31 C 4.873561 4.766919 5.351297 12.526120 5.363469 32 H 2.099289 2.151359 6.393272 9.637183 1.080834 33 H 3.231565 2.148729 6.123915 12.219902 3.147820 34 H 3.266143 5.015217 1.926484 8.129360 4.388789 35 H 5.106434 6.101195 3.316522 10.930768 6.141733 36 H 6.955256 8.969364 3.347912 7.718620 8.262481 37 H 6.895688 9.101043 4.065797 5.634872 8.113765 38 H 8.056109 10.295347 5.827865 3.491285 9.113248 39 H 6.623169 8.677238 4.887666 3.492292 7.491480 40 H 5.164986 7.235343 2.525458 5.645568 6.255610 41 H 4.126213 4.411370 4.937818 10.681286 4.472491 42 H 7.025204 6.026021 8.283644 14.884245 6.961636 43 H 6.652021 5.947306 7.440763 14.657208 6.870201 44 H 3.262617 3.968895 4.036970 10.875164 4.124932 45 H 2.522293 4.196045 2.737342 9.113486 3.755948 46 H 5.645019 6.909819 3.002256 9.651666 6.642886 47 H 6.656200 7.875409 3.486590 10.576412 7.732200 48 H 6.074731 6.861047 4.184860 11.331606 6.938847 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345943 1.553553 0.000000 14 C 4.760574 2.549291 1.563839 0.000000 15 C 5.839095 3.921331 2.560256 1.535518 0.000000 16 C 5.442976 2.968028 2.521219 1.506479 2.487526 17 C 7.220700 4.774868 4.810244 3.917144 4.684005 18 C 6.668078 4.355203 4.256256 3.668901 4.359724 19 C 10.329554 8.891764 8.888967 8.909414 9.277241 20 C 7.372020 5.318644 5.261224 4.931411 5.495177 21 C 8.340612 6.338531 6.491903 6.137549 6.787167 22 C 9.211377 7.410103 7.553953 7.334026 7.902618 23 C 9.214789 7.603496 7.587686 7.528128 7.942655 24 C 8.347699 6.779768 6.569711 6.589216 6.879359 25 C 7.383589 5.594583 5.322158 5.229839 5.568258 26 C 3.218300 2.512412 1.526219 2.538094 3.003523 27 C 3.605544 3.567740 2.533147 3.629259 3.682329 28 C 4.237248 4.702511 3.806442 4.778967 4.685009 29 C 4.539682 5.064357 4.351016 5.133803 5.126195 30 C 4.232706 4.383408 3.849073 4.427624 4.658897 31 C 3.575754 3.107892 2.562997 3.125089 3.625092 32 H 3.131874 4.461636 5.200918 6.636301 7.615640 33 H 1.080478 2.854961 3.538741 4.813035 5.838119 34 H 4.374185 2.655146 1.924543 2.488232 3.076048 35 H 4.872969 2.750120 2.166488 1.092116 2.154510 36 H 8.144680 5.732876 5.869266 4.953816 5.683915 37 H 8.578804 6.487842 6.781126 6.303477 7.067109 38 H 10.039045 8.262409 8.510332 8.263415 8.883026 39 H 8.601255 7.243022 6.914436 7.064478 7.216452 40 H 6.851146 5.129111 4.619248 4.608391 4.789595 41 H 3.912389 3.807810 2.725397 3.871171 3.833163 42 H 5.363180 6.108935 5.433869 6.185458 6.094062 43 H 4.887632 5.066486 4.698357 5.102195 5.371931 44 H 2.733847 1.090371 2.190333 2.808001 4.226911 45 H 3.309078 1.090315 2.180511 2.761834 4.198594 46 H 6.023171 4.220466 2.781741 2.169503 1.092031 47 H 6.795328 4.715414 3.510904 2.171543 1.092350 48 H 5.800441 4.242392 2.824839 2.173982 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431316 0.000000 18 C 2.226560 1.365991 0.000000 19 C 7.734916 6.613679 5.702216 0.000000 20 C 3.596572 2.537513 1.474679 4.227618 0.000000 21 C 4.716940 3.034780 2.503549 3.719595 1.400246 22 C 5.972922 4.411634 3.775466 2.453555 2.420881 23 C 6.316454 5.202729 4.266780 1.435444 2.792174 24 C 5.538478 4.939345 3.764798 2.453809 2.421005 25 C 4.155861 3.756632 2.486851 3.720131 1.399857 26 C 3.866641 6.243145 5.748646 10.259130 6.749730 27 C 4.882233 7.240986 6.555141 10.498784 7.364333 28 C 6.137906 8.534837 7.909174 11.834664 8.745856 29 C 6.585734 8.991405 8.551442 12.880118 9.539450 30 C 5.874170 8.214074 7.955380 12.694355 9.080022 31 C 4.527762 6.848249 6.598243 11.451567 7.747402 32 H 6.811822 8.020858 7.118489 8.895281 7.198255 33 H 5.697798 7.609178 7.193383 11.234719 8.049610 34 H 2.453235 4.195558 3.175791 7.072227 3.772578 35 H 2.120046 4.267280 4.329110 9.790094 5.699089 36 H 3.489720 1.079778 2.208768 6.611393 2.940055 37 H 4.822893 2.753565 2.729219 4.584755 2.161130 38 H 6.859537 5.077148 4.648628 2.675350 3.403682 39 H 6.179925 5.875688 4.633385 2.675756 3.403977 40 H 3.778629 4.023013 2.686496 4.593629 2.150926 41 H 4.904168 7.143626 6.283728 9.740925 6.905865 42 H 7.650925 10.059213 9.629286 13.898788 10.611354 43 H 6.517749 8.773104 8.654868 13.586061 9.854582 44 H 3.356427 5.095787 4.951326 9.788053 6.059549 45 H 2.579354 3.930770 3.508939 8.030023 4.423301 46 H 2.771825 4.805868 4.202491 8.590667 5.102975 47 H 2.697443 4.501069 4.416739 9.468531 5.611721 48 H 3.440359 5.716490 5.412543 10.249817 6.538560 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407638 1.399687 0.000000 24 C 2.789223 2.426691 1.399140 0.000000 25 C 2.414386 2.789155 2.407579 1.386122 0.000000 26 C 8.006016 9.042625 8.998338 7.905045 6.702831 27 C 8.679163 9.581481 9.338075 8.132284 7.057063 28 C 10.062360 10.964788 10.698611 9.472682 8.421866 29 C 10.818485 11.820599 11.681299 10.510839 9.378528 30 C 10.293866 11.396516 11.419802 10.343446 9.121521 31 C 8.937356 10.064435 10.147889 9.122158 7.867835 32 H 7.956470 8.390041 8.114256 7.365391 6.877161 33 H 9.046813 10.005116 10.067369 9.182545 8.135132 34 H 5.091958 5.978590 5.818531 4.709428 3.527066 35 H 6.793378 8.061476 8.385747 7.534709 6.162454 36 H 2.942626 4.261970 5.272394 5.281484 4.281291 37 H 1.084399 2.133407 3.385696 3.873387 3.401968 38 H 2.146861 1.083863 2.157565 3.408463 3.872992 39 H 3.873197 3.408572 2.157004 1.083981 2.147643 40 H 3.395675 3.872706 3.390761 2.142452 1.083568 41 H 8.239386 9.026777 8.651432 7.392897 6.419512 42 H 11.896489 12.887461 12.720160 11.530056 10.419668 43 H 11.021420 12.176241 12.282888 11.252874 9.998212 44 H 6.996886 8.149229 8.469577 7.717633 6.493465 45 H 5.341649 6.429125 6.724689 6.024285 4.851506 46 H 6.461708 7.448866 7.319263 6.159596 4.928109 47 H 6.817039 7.974616 8.117523 7.145044 5.828676 48 H 7.844174 8.946326 8.938194 7.824806 6.542714 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825199 2.428900 1.384953 0.000000 30 C 2.443016 2.785973 2.380744 1.390394 0.000000 31 C 1.394880 2.378964 2.720507 2.394060 1.384310 32 H 5.560181 5.493279 6.270943 7.038423 7.091797 33 H 3.049533 3.542899 3.917699 3.899490 3.446017 34 H 3.196785 3.609138 4.993483 5.876985 5.634954 35 H 2.758419 4.040120 4.998654 5.055696 4.099468 36 H 7.296791 8.316176 9.604992 10.031189 9.209377 37 H 8.304656 9.118509 10.487319 11.129061 10.480115 38 H 10.013951 10.597618 11.981804 12.807481 12.337678 39 H 8.132133 8.174944 9.462301 10.593266 10.567492 40 H 5.898399 6.137838 7.480915 8.486482 8.320496 41 H 2.146031 1.081634 2.145998 3.402902 3.867500 42 H 3.908178 3.404864 2.147681 1.083160 2.162233 43 H 3.410120 3.868867 3.377283 2.162213 1.083387 44 H 2.752549 3.992751 4.928282 4.987527 4.058879 45 H 3.461353 4.469159 5.690071 6.121619 5.430936 46 H 3.332393 3.678424 4.770694 5.476158 5.248330 47 H 4.010183 4.742999 5.666745 5.989968 5.425546 48 H 2.668749 3.205858 3.956674 4.270951 3.875651 31 32 33 34 35 31 C 0.000000 32 H 6.400371 0.000000 33 H 2.983997 4.162695 0.000000 34 H 4.434794 5.024610 4.939218 0.000000 35 H 2.823828 7.125658 4.718244 3.491066 0.000000 36 H 7.845902 8.834901 8.538052 5.235780 5.212354 37 H 9.101451 8.414266 9.218548 5.622439 6.806258 38 H 10.990962 9.136511 10.836895 6.999314 8.928254 39 H 9.422665 7.413261 9.462645 4.996026 8.072217 40 H 7.124818 6.524237 7.562834 2.752490 5.623859 41 H 3.367019 5.155040 4.125713 3.169530 4.522618 42 H 3.386795 7.796930 4.661499 6.930394 6.062985 43 H 2.135600 7.884388 3.962090 6.556526 4.572164 44 H 2.821545 5.160975 2.696455 3.633605 2.562791 45 H 4.113803 4.605211 3.796823 2.539754 3.070246 46 H 4.258966 7.389602 6.179860 2.648057 3.061403 47 H 4.432703 8.586342 6.758242 3.889285 2.512519 48 H 3.076793 7.833427 5.640677 3.743044 2.474034 36 37 38 39 40 36 H 0.000000 37 H 2.336593 0.000000 38 H 4.726908 2.457406 0.000000 39 H 6.291849 4.957326 4.303442 0.000000 40 H 4.747472 4.298085 4.956551 2.472130 0.000000 41 H 8.219363 8.790240 10.065227 7.333064 5.455580 42 H 11.095113 12.212131 13.878848 11.571720 9.507921 43 H 9.719355 11.123967 13.085633 11.529318 9.238715 44 H 5.985892 7.000264 8.945438 8.242321 6.075886 45 H 4.836305 5.447321 7.241150 6.598847 4.561171 46 H 5.816725 6.899185 8.475812 6.380860 4.040767 47 H 5.393031 7.007443 8.908445 7.556070 5.157874 48 H 6.714303 8.125866 9.936831 8.085860 5.700292 41 42 43 44 45 41 H 0.000000 42 H 4.287884 0.000000 43 H 4.950479 2.518513 0.000000 44 H 4.475559 5.984475 4.538685 0.000000 45 H 4.538526 7.176785 6.087473 1.771966 0.000000 46 H 3.518035 6.436038 6.082764 4.762089 4.411228 47 H 4.911876 6.909426 6.005975 4.907007 4.852952 48 H 3.563863 5.172188 4.573853 4.424172 4.756202 46 47 48 46 H 0.000000 47 H 1.775968 0.000000 48 H 1.774627 1.771167 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319173 0.0729737 0.0655463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4774464928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4349903476 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000002 0.000014 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3612 3362. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 2954 903. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000846 0.000001831 0.000002147 2 9 0.000001181 0.000001457 0.000001145 3 9 -0.000002185 -0.000000077 -0.000000362 4 8 -0.000001908 0.000000507 -0.000000645 5 7 0.000002541 -0.000000901 -0.000000096 6 7 -0.000000838 -0.000003248 0.000001442 7 7 0.000002183 -0.000002255 -0.000000231 8 7 0.000000190 0.000000279 0.000000450 9 7 0.000000797 -0.000002743 -0.000001806 10 6 0.000002105 0.000000784 -0.000003654 11 6 0.000002026 0.000000921 0.000000988 12 6 0.000001220 0.000000533 -0.000000935 13 6 0.000000654 -0.000000948 -0.000000484 14 6 -0.000000262 0.000000719 -0.000000262 15 6 -0.000002456 0.000001207 0.000001276 16 6 -0.000000874 0.000000432 -0.000000170 17 6 -0.000001671 0.000000819 0.000000765 18 6 0.000001249 0.000001298 -0.000000791 19 6 -0.000002275 -0.000003104 -0.000002027 20 6 -0.000000121 -0.000000391 0.000000841 21 6 0.000000877 -0.000001920 -0.000000640 22 6 0.000001362 -0.000000922 -0.000001289 23 6 0.000000065 -0.000000863 -0.000001533 24 6 -0.000001215 -0.000001493 -0.000000395 25 6 -0.000000473 -0.000000906 0.000000213 26 6 0.000000354 0.000000722 0.000001933 27 6 -0.000001176 0.000000749 0.000000280 28 6 -0.000001192 0.000000228 -0.000002544 29 6 -0.000000075 -0.000000666 0.000001343 30 6 -0.000000002 0.000000968 0.000001392 31 6 -0.000001080 0.000001789 0.000000109 32 1 0.000002345 -0.000002628 -0.000000584 33 1 0.000002170 -0.000000463 0.000000741 34 1 0.000000042 -0.000000406 -0.000000433 35 1 0.000000566 0.000001711 0.000000963 36 1 0.000000524 0.000001605 0.000001280 37 1 0.000001042 0.000000670 0.000000395 38 1 0.000000658 -0.000001168 -0.000000933 39 1 -0.000000870 -0.000002039 -0.000001952 40 1 -0.000001002 -0.000001232 -0.000001254 41 1 -0.000001255 -0.000000742 -0.000000149 42 1 -0.000000893 0.000001209 -0.000000058 43 1 0.000000089 0.000001981 0.000001399 44 1 0.000001266 0.000001018 0.000001150 45 1 0.000001741 0.000001000 0.000001182 46 1 -0.000002447 0.000001401 0.000000144 47 1 -0.000002004 0.000001461 0.000000670 48 1 -0.000001818 0.000001817 0.000000980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003654 RMS 0.000001342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002292 RMS 0.000000468 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 DE= -4.48D-10 DEPred=-5.92D-10 R= 7.56D-01 Trust test= 7.56D-01 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00193 0.00253 0.00333 0.00366 0.00456 Eigenvalues --- 0.00587 0.00762 0.00880 0.01431 0.01448 Eigenvalues --- 0.01474 0.01510 0.01638 0.01704 0.01805 Eigenvalues --- 0.01828 0.01909 0.02012 0.02053 0.02104 Eigenvalues --- 0.02125 0.02145 0.02191 0.02252 0.02275 Eigenvalues --- 0.02330 0.02432 0.02570 0.02700 0.03020 Eigenvalues --- 0.03256 0.03466 0.03748 0.04155 0.04288 Eigenvalues --- 0.04610 0.04799 0.04996 0.05252 0.05343 Eigenvalues --- 0.05490 0.05646 0.06340 0.06549 0.06739 Eigenvalues --- 0.07661 0.08066 0.08396 0.08995 0.10969 Eigenvalues --- 0.11222 0.12170 0.12868 0.13540 0.13870 Eigenvalues --- 0.13993 0.14357 0.14488 0.14734 0.14907 Eigenvalues --- 0.15027 0.15765 0.15838 0.15982 0.16058 Eigenvalues --- 0.16857 0.17483 0.18381 0.18704 0.19076 Eigenvalues --- 0.19662 0.20256 0.20714 0.21526 0.21583 Eigenvalues --- 0.21774 0.22337 0.22527 0.22982 0.23388 Eigenvalues --- 0.23523 0.24013 0.24697 0.25635 0.26046 Eigenvalues --- 0.26403 0.27457 0.28319 0.28953 0.30398 Eigenvalues --- 0.30484 0.31244 0.32267 0.32861 0.33391 Eigenvalues --- 0.34148 0.34197 0.34315 0.34583 0.34917 Eigenvalues --- 0.35163 0.35302 0.35474 0.35539 0.35612 Eigenvalues --- 0.35685 0.35791 0.35900 0.36292 0.36758 Eigenvalues --- 0.36793 0.37772 0.38179 0.38290 0.39362 Eigenvalues --- 0.40421 0.41673 0.41804 0.42985 0.43211 Eigenvalues --- 0.43796 0.44615 0.45264 0.45907 0.46095 Eigenvalues --- 0.47287 0.48001 0.48757 0.49275 0.49904 Eigenvalues --- 0.50545 0.50712 0.52081 0.52719 0.58595 Eigenvalues --- 0.60014 0.62663 1.26254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 246 245 244 243 242 RFO step: Lambda=-1.21195613D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.24083 0.08780 0.58993 0.00317 0.07827 Iteration 1 RMS(Cart)= 0.00002155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65404 0.00000 0.00000 0.00000 -0.00001 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49453 0.00000 0.00001 0.00000 0.00001 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 -0.00001 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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-0.02217 D106 3.10869 0.00000 0.00000 0.00000 0.00000 3.10870 D107 -3.13280 0.00000 0.00000 0.00001 0.00000 -3.13280 D108 -0.00193 0.00000 -0.00001 0.00001 0.00001 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00043 0.00000 0.00001 0.00000 0.00001 -0.00043 D111 0.00240 0.00000 -0.00001 0.00000 -0.00001 0.00239 D112 -3.13721 0.00000 0.00000 -0.00001 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00001 0.00001 -3.14043 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 -0.00001 0.00001 0.00000 -0.00083 D116 3.14022 0.00000 -0.00001 0.00000 -0.00001 3.14021 D117 0.00069 0.00000 0.00000 0.00000 -0.00001 0.00068 D118 3.14117 0.00000 0.00000 -0.00001 -0.00001 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00001 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00071 0.00000 0.00001 -0.00001 0.00000 0.00071 D123 -0.00874 0.00000 0.00001 0.00000 0.00001 -0.00873 D124 -3.13979 0.00000 0.00001 -0.00001 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.695918D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927610 6.677160 2 9 0 -2.007176 10.812301 2.835667 3 9 0 2.411854 9.469667 -0.000255 4 8 0 1.072971 8.393450 4.471023 5 7 0 1.117294 11.169555 5.084527 6 7 0 2.151591 10.906385 5.915087 7 7 0 2.699990 12.550438 4.462613 8 7 0 -0.511362 7.358190 6.486195 9 7 0 3.789791 4.282036 11.978694 10 6 0 3.071521 11.758999 5.503608 11 6 0 1.464424 12.145016 4.227310 12 6 0 -0.104905 10.396113 5.145252 13 6 0 -0.064515 9.169014 4.193341 14 6 0 -1.365202 8.319395 4.372096 15 6 0 -1.373723 7.104190 3.433472 16 6 0 -1.499358 7.859261 5.800297 17 6 0 -2.209255 7.235633 8.040483 18 6 0 -0.890928 7.007119 7.765297 19 6 0 2.997875 4.744383 11.268506 20 6 0 0.109713 6.429041 8.681387 21 6 0 -0.108389 6.398513 10.064204 22 6 0 0.832832 5.843699 10.916364 23 6 0 2.017548 5.316299 10.389660 24 6 0 2.251340 5.349074 9.010582 25 6 0 1.300658 5.902710 8.167359 26 6 0 0.062353 9.652418 2.751272 27 6 0 1.187873 9.325562 1.997018 28 6 0 1.313106 9.799830 0.701460 29 6 0 0.352737 10.600403 0.105756 30 6 0 -0.775796 10.932652 0.846849 31 6 0 -0.899413 10.457769 2.141266 32 1 0 4.042503 11.816272 5.974901 33 1 0 0.795177 12.524374 3.468609 34 1 0 0.904875 7.946719 5.320346 35 1 0 -2.219828 8.956961 4.135790 36 1 0 -2.757767 7.022003 8.945701 37 1 0 -1.011584 6.825620 10.485797 38 1 0 0.658235 5.825533 11.985917 39 1 0 3.170088 4.940619 8.605510 40 1 0 1.475503 5.924407 7.098210 41 1 0 1.961226 8.705582 2.430009 42 1 0 0.485216 10.953977 -0.909464 43 1 0 -1.559160 11.555912 0.432584 44 1 0 -0.946177 11.045196 4.900583 45 1 0 -0.210401 10.061392 6.177541 46 1 0 -0.494500 6.482342 3.614586 47 1 0 -2.270288 6.502769 3.599886 48 1 0 -1.365025 7.426603 2.389900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904098 0.000000 3 F 8.727958 5.419682 0.000000 4 O 4.649237 4.244118 4.789904 0.000000 5 N 5.471785 3.866175 5.515480 2.843433 0.000000 6 N 5.993305 5.175618 6.092879 3.092504 1.352354 7 N 7.660537 5.274987 5.430595 4.464057 2.190557 8 N 2.553188 5.243538 7.421426 2.764560 4.375351 9 N 9.348875 12.642948 13.126517 8.980532 10.104935 10 C 7.268703 5.814405 5.997392 4.048129 2.083765 11 C 6.607274 3.970492 5.091898 3.779799 1.344189 12 C 4.096438 3.020932 5.802467 2.419222 1.447643 13 C 4.035582 2.884026 4.879452 1.404450 2.488584 14 C 2.848901 2.997887 5.891243 2.441303 3.846266 15 C 3.717699 3.809032 5.631746 2.953814 5.045626 16 C 1.733277 4.215134 7.178955 2.944351 4.279865 17 C 1.718020 6.318504 9.539342 4.985438 5.939642 18 C 2.539619 6.326664 8.790695 4.078119 5.342786 19 C 8.191633 11.531822 12.233426 7.951523 9.113782 20 C 3.986086 7.607011 9.482414 4.744885 6.035321 21 C 4.704323 8.679785 10.820211 6.054673 7.004451 22 C 6.078636 9.902036 11.610923 6.935511 7.902910 23 C 6.760640 10.171885 11.196262 6.737310 7.950818 24 C 6.292522 9.279622 9.909603 5.591455 7.111819 25 C 4.975501 7.966981 8.981529 4.463018 6.105500 26 C 5.265185 2.373901 3.622769 2.358790 2.976354 27 C 6.429379 3.622439 2.346912 2.646269 3.596944 28 C 7.599733 4.074827 1.344864 4.030530 4.596278 29 C 7.843501 3.614763 2.351545 4.944182 5.069185 30 C 6.923755 2.342259 3.608189 4.795844 4.647347 31 C 5.599889 1.354631 4.065335 3.685035 3.638205 32 H 8.069191 6.889221 6.623297 4.774461 3.125357 33 H 6.765694 3.344397 4.896723 4.259875 2.133187 34 H 4.127228 4.781760 5.735778 0.974255 3.238427 35 H 2.848820 2.275484 6.230748 3.357447 4.114858 36 H 2.453914 7.229264 10.618200 6.047988 6.864907 37 H 4.432352 8.683854 11.343201 6.555987 7.250904 38 H 6.777350 10.756363 12.650029 7.952348 8.740623 39 H 7.114995 9.724804 9.754301 5.780478 7.443852 40 H 4.914956 7.361375 7.989608 3.627716 5.629815 41 H 6.571679 4.511213 2.587098 2.247702 3.718851 42 H 8.877675 4.500900 2.596492 5.987604 6.031080 43 H 7.363079 2.555091 4.506519 5.765264 5.380823 44 H 4.130941 2.333203 6.146290 3.360541 2.075382 45 H 3.541890 3.867866 6.737323 2.709479 2.045844 46 H 4.208349 4.652252 5.517072 2.615871 5.169968 47 H 3.467271 4.384669 6.609535 3.938392 5.954726 48 H 4.613199 3.474769 4.914445 3.348088 5.237615 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472937 6.431726 0.000000 9 N 9.128692 11.227003 7.624316 0.000000 10 C 1.320052 1.359441 5.759310 9.917038 0.000000 11 C 2.203406 1.321499 5.649778 11.283517 2.088230 12 C 2.438196 3.602020 3.345491 9.962255 3.474991 13 C 3.300605 4.375960 2.955661 9.967444 4.273118 14 C 4.630462 5.868195 2.474342 10.036660 5.726754 15 C 5.748299 6.878655 3.182342 10.375319 6.761132 16 C 4.756844 6.436697 1.302944 8.885056 6.015722 17 C 6.083478 8.071493 2.305141 7.760270 7.401566 18 C 5.280575 7.384497 1.379647 6.862063 6.587610 19 C 8.206433 10.360666 6.482070 1.159855 9.079885 20 C 5.645200 7.872680 2.463315 5.387471 6.875975 21 C 6.530206 8.781287 3.726328 4.831206 7.723061 22 C 7.237588 9.493025 4.871031 3.508696 8.324688 23 C 7.161622 9.377013 5.079542 2.595298 8.154309 24 C 6.362055 8.529065 4.247541 3.509286 7.352463 25 C 5.552799 7.737930 2.868476 4.832043 6.672904 26 C 3.993379 4.276019 4.420664 11.308408 4.590003 27 C 4.333477 4.331915 5.187548 11.482203 4.665396 28 C 5.395316 4.861642 6.538612 12.796719 5.476403 29 C 6.089157 5.319252 7.208925 13.881705 6.153936 30 C 5.852976 5.269922 6.681985 13.747482 6.096729 31 C 4.873563 4.766931 5.351297 12.526105 5.363475 32 H 2.099290 2.151361 6.393247 9.637121 1.080835 33 H 3.231564 2.148730 6.123914 12.219878 3.147819 34 H 3.266135 5.015214 1.926473 8.129344 4.388783 35 H 5.106413 6.101188 3.316523 10.930764 6.141719 36 H 6.955202 8.969324 3.347914 7.718612 8.262429 37 H 6.895629 9.100992 4.065793 5.634870 8.113703 38 H 8.056062 10.295300 5.827859 3.491286 9.113194 39 H 6.623146 8.677207 4.887661 3.492296 7.491450 40 H 5.164976 7.235332 2.525456 5.645567 6.255597 41 H 4.126202 4.411368 4.937793 10.681235 4.472484 42 H 7.025210 6.026038 8.283636 14.884208 6.961647 43 H 6.652023 5.947317 7.440763 14.657189 6.870206 44 H 3.262614 3.968892 4.036984 10.875172 4.124930 45 H 2.522281 4.196034 2.737361 9.113499 3.755937 46 H 5.645020 6.909827 3.002254 9.651673 6.642892 47 H 6.656200 7.875421 3.486594 10.576418 7.732207 48 H 6.074736 6.861062 4.184860 11.331611 6.938860 11 12 13 14 15 11 C 0.000000 12 C 2.522711 0.000000 13 C 3.345952 1.553556 0.000000 14 C 4.760580 2.549290 1.563839 0.000000 15 C 5.839109 3.921332 2.560259 1.535516 0.000000 16 C 5.442976 2.968030 2.521217 1.506479 2.487524 17 C 7.220682 4.774860 4.810236 3.917146 4.684009 18 C 6.668060 4.355198 4.256245 3.668899 4.359728 19 C 10.329534 8.891768 8.888956 8.909412 9.277247 20 C 7.372002 5.318644 5.261213 4.931409 5.495181 21 C 8.340586 6.338526 6.491890 6.137546 6.787169 22 C 9.211349 7.410099 7.553938 7.334021 7.902619 23 C 9.214764 7.603495 7.587672 7.528124 7.942658 24 C 8.347680 6.779769 6.569698 6.589214 6.879365 25 C 7.383576 5.594588 5.322148 5.229837 5.568263 26 C 3.218313 2.512409 1.526217 2.538097 3.003527 27 C 3.605552 3.567735 2.533144 3.629264 3.682345 28 C 4.237265 4.702510 3.806442 4.778974 4.685020 29 C 4.539701 5.064355 4.351014 5.133806 5.126194 30 C 4.232722 4.383405 3.849071 4.427627 4.658890 31 C 3.575767 3.107890 2.562998 3.125093 3.625087 32 H 3.131875 4.461632 5.200916 6.636295 7.615647 33 H 1.080478 2.854956 3.538750 4.813043 5.838130 34 H 4.374188 2.655155 1.924542 2.488235 3.076062 35 H 4.872964 2.750104 2.166484 1.092116 2.154508 36 H 8.144652 5.732862 5.869257 4.953819 5.683925 37 H 8.578767 6.487828 6.781109 6.303471 7.067110 38 H 10.039014 8.262402 8.510316 8.263408 8.883025 39 H 8.601237 7.243023 6.914421 7.064473 7.216456 40 H 6.851144 5.129122 4.619242 4.608391 4.789601 41 H 3.912392 3.807799 2.725387 3.871171 3.833182 42 H 5.363197 6.108932 5.433868 6.185463 6.094064 43 H 4.887643 5.066481 4.698355 5.102198 5.371922 44 H 2.733843 1.090371 2.190338 2.808002 4.226907 45 H 3.309067 1.090315 2.180521 2.761839 4.198605 46 H 6.023180 4.220465 2.781735 2.169495 1.092031 47 H 6.795343 4.715418 3.510909 2.171547 1.092350 48 H 5.800455 4.242388 2.824840 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734913 6.613672 5.702212 0.000000 20 C 3.596570 2.537511 1.474678 4.227616 0.000000 21 C 4.716936 3.034775 2.503546 3.719591 1.400245 22 C 5.972917 4.411628 3.775462 2.453551 2.420878 23 C 6.316449 5.202724 4.266776 1.435444 2.792172 24 C 5.538475 4.939343 3.764797 2.453811 2.421005 25 C 4.155859 3.756631 2.486849 3.720131 1.399857 26 C 3.866640 6.243141 5.748635 10.259111 6.749715 27 C 4.882231 7.240977 6.555123 10.498752 7.364309 28 C 6.137907 8.534834 7.909159 11.834629 8.745833 29 C 6.585735 8.991405 8.551431 12.880089 9.539432 30 C 5.874174 8.214081 7.955375 12.694337 9.080012 31 C 4.527768 6.848256 6.598241 11.451556 7.747397 32 H 6.811802 8.020808 7.118442 8.895229 7.198205 33 H 5.697801 7.609168 7.193371 11.234702 8.049596 34 H 2.453230 4.195545 3.175775 7.072214 3.772562 35 H 2.120049 4.267284 4.329110 9.790091 5.699087 36 H 3.489722 1.079779 2.208769 6.611383 2.940052 37 H 4.822888 2.753559 2.729216 4.584751 2.161129 38 H 6.859530 5.077139 4.648621 2.675346 3.403677 39 H 6.179921 5.875686 4.633382 2.675764 3.403976 40 H 3.778628 4.023013 2.686496 4.593630 2.150926 41 H 4.904155 7.143604 6.283698 9.740881 6.905828 42 H 7.650928 10.059216 9.629276 13.898758 10.611337 43 H 6.517757 8.773116 8.654868 13.586048 9.854577 44 H 3.356438 5.095793 4.951334 9.788065 6.059560 45 H 2.579361 3.930762 3.508942 8.030040 4.423312 46 H 2.771818 4.805871 4.202493 8.590673 5.102978 47 H 2.697445 4.501079 4.416747 9.468537 5.611728 48 H 3.440356 5.716492 5.412544 10.249822 6.538562 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407637 1.399686 0.000000 24 C 2.789223 2.426691 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.005999 9.042605 8.998315 7.905023 6.702813 27 C 8.679136 9.581449 9.338040 8.132250 7.057035 28 C 10.062335 10.964757 10.698575 9.472646 8.421838 29 C 10.818466 11.820574 11.681268 10.510807 9.378503 30 C 10.293857 11.396502 11.419783 10.343424 9.121505 31 C 8.937351 10.064426 10.147876 9.122144 7.867825 32 H 7.956407 8.389975 8.114197 7.365343 6.877121 33 H 9.046795 10.005094 10.067348 9.182528 8.135122 34 H 5.091939 5.978570 5.818513 4.709413 3.527053 35 H 6.793374 8.061471 8.385742 7.534706 6.162453 36 H 2.942617 4.261961 5.272388 5.281482 4.281290 37 H 1.084400 2.133407 3.385695 3.873387 3.401967 38 H 2.146858 1.083862 2.157565 3.408463 3.872989 39 H 3.873197 3.408573 2.157006 1.083981 2.147642 40 H 3.395675 3.872704 3.390759 2.142451 1.083569 41 H 8.239345 9.026731 8.651384 7.392851 6.419473 42 H 11.896471 12.887436 12.720128 11.530024 10.419644 43 H 11.021416 12.176233 12.282873 11.252857 9.998200 44 H 6.996895 8.149237 8.469586 7.717643 6.493478 45 H 5.341652 6.429130 6.724702 6.024304 4.851527 46 H 6.461709 7.448868 7.319267 6.159602 4.928114 47 H 6.817044 7.974620 8.117529 7.145051 5.828682 48 H 7.844173 8.946326 8.938196 7.824810 6.542718 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405794 1.385310 0.000000 29 C 2.825200 2.428897 1.384950 0.000000 30 C 2.443015 2.785969 2.380743 1.390394 0.000000 31 C 1.394881 2.378963 2.720508 2.394060 1.384308 32 H 5.560184 5.493278 6.270951 7.038435 7.091806 33 H 3.049547 3.542907 3.917717 3.899512 3.446036 34 H 3.196778 3.609128 4.993473 5.876975 5.634947 35 H 2.758423 4.040128 4.998667 5.055706 4.099477 36 H 7.296787 8.316168 9.604990 10.031191 9.209386 37 H 8.304637 9.118481 10.487295 11.129043 10.480106 38 H 10.013930 10.597586 11.981772 12.807456 12.337664 39 H 8.132107 8.174905 9.462258 10.593226 10.567464 40 H 5.898383 6.137813 7.480888 8.486457 8.320480 41 H 2.146026 1.081634 2.146001 3.402901 3.867496 42 H 3.908179 3.404864 2.147681 1.083161 2.162231 43 H 3.410119 3.868863 3.377281 2.162213 1.083387 44 H 2.752545 3.992743 4.928279 4.987523 4.058874 45 H 3.461354 4.469160 5.690075 6.121620 5.430934 46 H 3.332383 3.678424 4.770688 5.476141 5.248310 47 H 4.010193 4.743018 5.666762 5.989975 5.425549 48 H 2.668754 3.205884 3.956693 4.270951 3.875638 31 32 33 34 35 31 C 0.000000 32 H 6.400377 0.000000 33 H 2.984013 4.162696 0.000000 34 H 4.434792 5.024599 4.939220 0.000000 35 H 2.823835 7.125642 4.718243 3.491065 0.000000 36 H 7.845910 8.834836 8.538035 5.235766 5.212359 37 H 9.101444 8.414189 9.218520 5.622417 6.806252 38 H 10.990953 9.136440 10.836871 6.999293 8.928247 39 H 9.422645 7.413219 9.462627 4.996012 8.072212 40 H 7.124808 6.524216 7.562832 2.752483 5.623859 41 H 3.367015 5.155033 4.125716 3.169510 4.522620 42 H 3.386794 7.796944 4.661518 6.930386 6.062996 43 H 2.135598 7.884396 3.962104 6.556520 4.572173 44 H 2.821541 5.160973 2.696448 3.633614 2.562776 45 H 4.113802 4.605199 3.796812 2.539777 3.070230 46 H 4.258949 7.389607 6.179865 2.648068 3.061397 47 H 4.432707 8.586346 6.758257 3.889297 2.512528 48 H 3.076780 7.833440 5.640688 3.743058 2.474028 36 37 38 39 40 36 H 0.000000 37 H 2.336582 0.000000 38 H 4.726894 2.457403 0.000000 39 H 6.291848 4.957327 4.303444 0.000000 40 H 4.747474 4.298084 4.956549 2.472127 0.000000 41 H 8.219341 8.790198 10.065180 7.333015 5.455544 42 H 11.095118 12.212114 13.878823 11.571679 9.507897 43 H 9.719370 11.123965 13.085626 11.529294 9.238701 44 H 5.985893 7.000265 8.945445 8.242329 6.075901 45 H 4.836287 5.447310 7.241151 6.598868 4.561201 46 H 5.816734 6.899185 8.475811 6.380865 4.040772 47 H 5.393049 7.007449 8.908446 7.556075 5.157879 48 H 6.714310 8.125864 9.936828 8.085863 5.700296 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950475 2.518510 0.000000 44 H 4.475547 5.984468 4.538678 0.000000 45 H 4.538522 7.176784 6.087469 1.771964 0.000000 46 H 3.518040 6.436023 6.082742 4.762083 4.411241 47 H 4.911894 6.909435 6.005977 4.907008 4.852962 48 H 3.563895 5.172191 4.573835 4.424159 4.756206 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774627 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319166 0.0729739 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4792394605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4367833066 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000024 -0.000001 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1282 226. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2932 913. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000810 0.000001833 0.000001469 2 9 0.000000588 0.000001761 0.000001220 3 9 -0.000001126 -0.000000851 -0.000000979 4 8 0.000000412 -0.000001133 -0.000000070 5 7 0.000000827 -0.000001786 -0.000000645 6 7 0.000001912 -0.000000041 -0.000000494 7 7 0.000002278 -0.000001379 0.000000174 8 7 -0.000000399 0.000001040 -0.000000549 9 7 -0.000000012 -0.000003438 -0.000001642 10 6 0.000001919 -0.000001951 -0.000001380 11 6 0.000002760 -0.000000267 0.000000665 12 6 0.000000811 0.000000421 0.000000186 13 6 -0.000000798 0.000001844 0.000000306 14 6 -0.000000559 0.000001149 0.000000699 15 6 -0.000001484 0.000001301 0.000001011 16 6 -0.000001075 0.000001213 0.000000189 17 6 -0.000000572 0.000001382 0.000001022 18 6 -0.000000620 0.000000152 0.000000295 19 6 -0.000000107 -0.000001831 -0.000002421 20 6 0.000000572 -0.000000312 0.000000049 21 6 0.000000629 -0.000000602 0.000000067 22 6 0.000000647 -0.000000941 -0.000000878 23 6 -0.000000378 -0.000002028 -0.000000845 24 6 -0.000001100 -0.000002121 -0.000000783 25 6 -0.000000251 -0.000000641 -0.000000689 26 6 -0.000000578 0.000001826 0.000000034 27 6 -0.000000696 -0.000000333 -0.000000423 28 6 -0.000001465 0.000000087 0.000000108 29 6 -0.000000874 0.000001246 0.000000032 30 6 -0.000000463 0.000001358 0.000001090 31 6 -0.000000546 0.000000863 0.000000818 32 1 0.000001967 -0.000002370 -0.000001147 33 1 0.000001828 0.000000000 0.000000388 34 1 -0.000000247 -0.000000654 0.000000292 35 1 -0.000000019 0.000001557 0.000001256 36 1 0.000000641 0.000001299 0.000000580 37 1 0.000000988 -0.000000002 0.000000355 38 1 0.000000994 -0.000001210 -0.000000504 39 1 -0.000000967 -0.000002097 -0.000001515 40 1 -0.000001080 -0.000000993 -0.000000750 41 1 -0.000000751 -0.000000681 -0.000000674 42 1 -0.000000866 0.000000714 0.000000354 43 1 -0.000000113 0.000001945 0.000001161 44 1 0.000001406 0.000000732 0.000000915 45 1 0.000001077 -0.000000136 0.000000672 46 1 -0.000001988 0.000000593 -0.000000275 47 1 -0.000002086 0.000001961 0.000000885 48 1 -0.000001843 0.000001522 0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003438 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001642 RMS 0.000000284 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 DE= -9.09D-11 DEPred=-1.70D-10 R= 5.36D-01 Trust test= 5.36D-01 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00199 0.00248 0.00351 0.00415 0.00504 Eigenvalues --- 0.00706 0.00740 0.00945 0.01371 0.01382 Eigenvalues --- 0.01529 0.01594 0.01612 0.01724 0.01850 Eigenvalues --- 0.01874 0.01910 0.01995 0.02064 0.02085 Eigenvalues --- 0.02129 0.02177 0.02266 0.02275 0.02325 Eigenvalues --- 0.02376 0.02448 0.02614 0.02720 0.03020 Eigenvalues --- 0.03212 0.03467 0.03859 0.04059 0.04414 Eigenvalues --- 0.04551 0.04828 0.05110 0.05295 0.05370 Eigenvalues --- 0.05483 0.05718 0.06289 0.06458 0.06890 Eigenvalues --- 0.07753 0.08185 0.08426 0.09156 0.11100 Eigenvalues --- 0.11257 0.12433 0.13025 0.13441 0.13901 Eigenvalues --- 0.13992 0.14334 0.14633 0.14784 0.14911 Eigenvalues --- 0.15033 0.15741 0.15860 0.15965 0.16107 Eigenvalues --- 0.16566 0.17341 0.18314 0.19098 0.19451 Eigenvalues --- 0.19833 0.20278 0.20820 0.21125 0.21428 Eigenvalues --- 0.21517 0.22280 0.22360 0.22848 0.23295 Eigenvalues --- 0.23657 0.24792 0.25039 0.25727 0.25880 Eigenvalues --- 0.26153 0.27836 0.28424 0.29661 0.30138 Eigenvalues --- 0.30886 0.31268 0.32277 0.33019 0.33336 Eigenvalues --- 0.33925 0.34105 0.34307 0.34579 0.34756 Eigenvalues --- 0.35098 0.35279 0.35420 0.35485 0.35526 Eigenvalues --- 0.35641 0.35707 0.35721 0.36425 0.36654 Eigenvalues --- 0.37012 0.37543 0.37639 0.38561 0.40105 Eigenvalues --- 0.40988 0.41411 0.42103 0.42699 0.43065 Eigenvalues --- 0.43547 0.44042 0.45048 0.45706 0.46270 Eigenvalues --- 0.47597 0.48484 0.48861 0.49393 0.49856 Eigenvalues --- 0.50373 0.50788 0.52350 0.52866 0.58321 Eigenvalues --- 0.60248 0.63354 1.25922 En-DIIS/RFO-DIIS IScMMF= 0 using points: 247 246 245 244 243 RFO step: Lambda=-4.32403144D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.23686 0.17878 0.06948 0.51007 0.00481 Iteration 1 RMS(Cart)= 0.00001259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24658 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00001 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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2.04342 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13107 0.00000 0.00001 0.00000 0.00001 -2.13107 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00701 0.00000 0.00000 -0.00001 -0.00001 1.00700 D55 3.10349 0.00000 0.00000 -0.00001 -0.00001 3.10348 D56 -1.08916 0.00000 0.00000 -0.00001 -0.00001 -1.08917 D57 -1.13158 0.00000 -0.00001 -0.00001 -0.00001 -1.13159 D58 0.96490 0.00000 0.00000 -0.00001 -0.00001 0.96489 D59 3.05543 0.00000 -0.00001 -0.00001 -0.00001 3.05542 D60 3.08497 0.00000 0.00000 -0.00001 -0.00001 3.08497 D61 -1.10173 0.00000 0.00000 0.00000 -0.00001 -1.10174 D62 0.98880 0.00000 0.00000 -0.00001 -0.00001 0.98879 D63 2.36968 0.00000 0.00000 0.00000 0.00001 2.36969 D64 -0.78748 0.00000 0.00000 0.00001 0.00001 -0.78748 D65 -1.76458 0.00000 0.00001 0.00001 0.00001 -1.76457 D66 1.36144 0.00000 0.00000 0.00001 0.00001 1.36145 D67 0.30966 0.00000 0.00000 0.00001 0.00001 0.30966 D68 -2.84751 0.00000 0.00000 0.00001 0.00001 -2.84750 D69 -0.01466 0.00000 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-3.11601 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00605 0.00000 -0.00001 0.00000 0.00000 0.00605 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00402 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13508 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00334 0.00000 0.00000 0.00001 0.00001 0.00335 D101 -3.10964 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02718 0.00000 -0.00001 0.00000 0.00000 0.02718 D103 0.00175 0.00000 0.00001 0.00000 0.00001 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02217 0.00000 0.00001 0.00000 0.00000 -0.02217 D106 3.10870 0.00000 0.00000 0.00000 0.00000 3.10870 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 -0.00001 0.00000 -0.00001 -0.00194 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00239 0.00000 0.00000 0.00000 0.00001 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 -0.00001 0.00000 -0.00001 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 -0.00001 0.00000 -0.00001 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00071 0.00000 0.00000 0.00000 0.00001 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.500072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992911 7.927596 6.677149 2 9 0 -2.007176 10.812307 2.835676 3 9 0 2.411836 9.469664 -0.000272 4 8 0 1.072973 8.393442 4.471017 5 7 0 1.117305 11.169543 5.084525 6 7 0 2.151599 10.906373 5.915091 7 7 0 2.700004 12.550433 4.462629 8 7 0 -0.511363 7.358195 6.486194 9 7 0 3.789800 4.282067 11.978700 10 6 0 3.071531 11.758987 5.503618 11 6 0 1.464439 12.145013 4.227319 12 6 0 -0.104899 10.396107 5.145250 13 6 0 -0.064513 9.169011 4.193337 14 6 0 -1.365200 8.319393 4.372092 15 6 0 -1.373722 7.104186 3.433471 16 6 0 -1.499359 7.859260 5.800292 17 6 0 -2.209264 7.235616 8.040471 18 6 0 -0.890933 7.007113 7.765293 19 6 0 2.997879 4.744406 11.268511 20 6 0 0.109710 6.429042 8.681387 21 6 0 -0.108392 6.398517 10.064205 22 6 0 0.832830 5.843710 10.916367 23 6 0 2.017547 5.316310 10.389666 24 6 0 2.251337 5.349077 9.010588 25 6 0 1.300656 5.902711 8.167363 26 6 0 0.062351 9.652421 2.751269 27 6 0 1.187866 9.325561 1.997008 28 6 0 1.313094 9.799834 0.701452 29 6 0 0.352728 10.600416 0.105757 30 6 0 -0.775802 10.932665 0.846855 31 6 0 -0.899418 10.457775 2.141269 32 1 0 4.042510 11.816258 5.974916 33 1 0 0.795197 12.524376 3.468616 34 1 0 0.904880 7.946716 5.320344 35 1 0 -2.219825 8.956959 4.135785 36 1 0 -2.757779 7.021973 8.945683 37 1 0 -1.011587 6.825624 10.485798 38 1 0 0.658237 5.825552 11.985921 39 1 0 3.170087 4.940625 8.605519 40 1 0 1.475499 5.924400 7.098213 41 1 0 1.961221 8.705576 2.429992 42 1 0 0.485206 10.953993 -0.909463 43 1 0 -1.559164 11.555931 0.432596 44 1 0 -0.946169 11.045193 4.900584 45 1 0 -0.210394 10.061382 6.177538 46 1 0 -0.494496 6.482338 3.614577 47 1 0 -2.270285 6.502764 3.599894 48 1 0 -1.365033 7.426597 2.389898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904094 0.000000 3 F 8.727956 5.419683 0.000000 4 O 4.649242 4.244121 4.789909 0.000000 5 N 5.471796 3.866177 5.515483 2.843429 0.000000 6 N 5.993315 5.175621 6.092895 3.092507 1.352354 7 N 7.660549 5.274998 5.430623 4.464064 2.190558 8 N 2.553187 5.243531 7.421431 2.764561 4.375341 9 N 9.348877 12.642936 13.126527 8.980527 10.104910 10 C 7.268713 5.814411 5.997416 4.048134 2.083766 11 C 6.607287 3.970502 5.091913 3.779803 1.344189 12 C 4.096447 3.020929 5.802469 2.419223 1.447644 13 C 4.035585 2.884026 4.879453 1.404453 2.488581 14 C 2.848901 2.997887 5.891239 2.441302 3.846264 15 C 3.717690 3.809040 5.631743 2.953811 5.045624 16 C 1.733276 4.215129 7.178955 2.944353 4.279863 17 C 1.718019 6.318500 9.539345 4.985444 5.939652 18 C 2.539618 6.326659 8.790702 4.078124 5.342786 19 C 8.191635 11.531813 12.233437 7.951519 9.113761 20 C 3.986087 7.607007 9.482425 4.744888 6.035314 21 C 4.704326 8.679778 10.820222 6.054677 7.004444 22 C 6.078639 9.902028 11.610935 6.935513 7.902899 23 C 6.760643 10.171880 11.196277 6.737312 7.950805 24 C 6.292523 9.279620 9.909621 5.591458 7.111809 25 C 4.975502 7.966979 8.981544 4.463021 6.105491 26 C 5.265186 2.373901 3.622770 2.358795 2.976352 27 C 6.429380 3.622440 2.346912 2.646274 3.596944 28 C 7.599731 4.074827 1.344866 4.030535 4.596277 29 C 7.843498 3.614763 2.351546 4.944187 5.069183 30 C 6.923752 2.342259 3.608190 4.795849 4.647344 31 C 5.599886 1.354630 4.065337 3.685039 3.638205 32 H 8.069199 6.889227 6.623328 4.774466 3.125358 33 H 6.765710 3.344411 4.896731 4.259880 2.133187 34 H 4.127235 4.781763 5.735786 0.974256 3.238417 35 H 2.848821 2.275482 6.230740 3.357447 4.114860 36 H 2.453913 7.229261 10.618203 6.047994 6.864923 37 H 4.432358 8.683847 11.343211 6.555992 7.250901 38 H 6.777354 10.756353 12.650039 7.952349 8.740610 39 H 7.114996 9.724803 9.754321 5.780480 7.443839 40 H 4.914955 7.361377 7.989626 3.627721 5.629810 41 H 6.571683 4.511216 2.587097 2.247708 3.718853 42 H 8.877672 4.500901 2.596491 5.987608 6.031078 43 H 7.363075 2.555090 4.506521 5.765268 5.380820 44 H 4.130950 2.333199 6.146291 3.360542 2.075385 45 H 3.541900 3.867861 6.737326 2.709478 2.045846 46 H 4.208348 4.652259 5.517066 2.615868 5.169965 47 H 3.467251 4.384679 6.609535 3.938387 5.954722 48 H 4.613188 3.474780 4.914446 3.348092 5.237620 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472928 6.431720 0.000000 9 N 9.128662 11.226970 7.624316 0.000000 10 C 1.320052 1.359440 5.759302 9.917002 0.000000 11 C 2.203405 1.321498 5.649773 11.283489 2.088229 12 C 2.438197 3.602023 3.345482 9.962238 3.474992 13 C 3.300607 4.375967 2.955659 9.967438 4.273123 14 C 4.630462 5.868201 2.474341 10.036658 5.726756 15 C 5.748299 6.878664 3.182342 10.375319 6.761136 16 C 4.756844 6.436700 1.302944 8.885057 6.015723 17 C 6.083488 8.071502 2.305141 7.760275 7.401575 18 C 5.280575 7.384498 1.379647 6.862065 6.587609 19 C 8.206408 10.360638 6.482070 1.159855 9.079855 20 C 5.645192 7.872672 2.463317 5.387470 6.875967 21 C 6.530197 8.781276 3.726330 4.831206 7.723050 22 C 7.237573 9.493008 4.871032 3.508696 8.324670 23 C 7.161605 9.376996 5.079545 2.595297 8.154290 24 C 6.362042 8.529054 4.247544 3.509283 7.352449 25 C 5.552788 7.737921 2.868480 4.832040 6.672893 26 C 3.993384 4.276031 4.420665 11.308406 4.590012 27 C 4.333488 4.331934 5.187552 11.482206 4.665412 28 C 5.395327 4.861664 6.538615 12.796724 5.476421 29 C 6.089163 5.319268 7.208927 13.881706 6.153948 30 C 5.852980 5.269935 6.681983 13.747477 6.096738 31 C 4.873568 4.766945 5.351294 12.526099 5.363485 32 H 2.099290 2.151360 6.393238 9.637080 1.080834 33 H 3.231563 2.148728 6.123912 12.219853 3.147816 34 H 3.266128 5.015212 1.926476 8.129337 4.388778 35 H 5.106416 6.101197 3.316521 10.930760 6.141724 36 H 6.955217 8.969339 3.347912 7.718618 8.262444 37 H 6.895623 9.100984 4.065795 5.634869 8.113695 38 H 8.056044 10.295279 5.827860 3.491287 9.113172 39 H 6.623132 8.677194 4.887664 3.492290 7.491433 40 H 5.164972 7.235332 2.525462 5.645564 6.255594 41 H 4.126216 4.411387 4.937801 10.681243 4.472503 42 H 7.025216 6.026054 8.283638 14.884209 6.961659 43 H 6.652025 5.947328 7.440760 14.657183 6.870213 44 H 3.262616 3.968896 4.036975 10.875155 4.124932 45 H 2.522280 4.196034 2.737347 9.113480 3.755937 46 H 5.645020 6.909833 3.002264 9.651680 6.642894 47 H 6.656197 7.875429 3.486588 10.576413 7.732208 48 H 6.074745 6.861082 4.184862 11.331615 6.938873 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345958 1.553555 0.000000 14 C 4.760586 2.549289 1.563838 0.000000 15 C 5.839117 3.921332 2.560260 1.535516 0.000000 16 C 5.442979 2.968029 2.521217 1.506478 2.487521 17 C 7.220693 4.774868 4.810241 3.917145 4.684000 18 C 6.668062 4.355199 4.256247 3.668899 4.359724 19 C 10.329512 8.891754 8.888952 8.909410 9.277247 20 C 7.371997 5.318640 5.261214 4.931411 5.495180 21 C 8.340579 6.338522 6.491891 6.137547 6.787169 22 C 9.211336 7.410091 7.553938 7.334022 7.902620 23 C 9.214751 7.603487 7.587672 7.528126 7.942660 24 C 8.347671 6.779764 6.569700 6.589216 6.879367 25 C 7.383569 5.594583 5.322150 5.229839 5.568264 26 C 3.218320 2.512407 1.526218 2.538096 3.003533 27 C 3.605563 3.567736 2.533145 3.629262 3.682345 28 C 4.237276 4.702509 3.806442 4.778971 4.685022 29 C 4.539709 5.064352 4.351014 5.133805 5.126201 30 C 4.232729 4.383401 3.849071 4.427626 4.658900 31 C 3.575778 3.107887 2.562998 3.125092 3.625094 32 H 3.131873 4.461633 5.200921 6.636297 7.615651 33 H 1.080477 2.854961 3.538756 4.813051 5.838142 34 H 4.374186 2.655151 1.924544 2.488239 3.076065 35 H 4.872973 2.750106 2.166483 1.092115 2.154508 36 H 8.144668 5.732874 5.869263 4.953818 5.683912 37 H 8.578762 6.487826 6.781111 6.303474 7.067110 38 H 10.038997 8.262392 8.510314 8.263409 8.883026 39 H 8.601226 7.243016 6.914423 7.064475 7.216459 40 H 6.851144 5.129121 4.619247 4.608394 4.789602 41 H 3.912403 3.807804 2.725391 3.871171 3.833179 42 H 5.363203 6.108929 5.433868 6.185462 6.094072 43 H 4.887649 5.066476 4.698355 5.102198 5.371934 44 H 2.733848 1.090372 2.190336 2.808002 4.226909 45 H 3.309069 1.090316 2.180518 2.761836 4.198600 46 H 6.023185 4.220466 2.781737 2.169498 1.092031 47 H 6.795351 4.715416 3.510908 2.171545 1.092350 48 H 5.800472 4.242393 2.824846 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734914 6.613676 5.702214 0.000000 20 C 3.596573 2.537514 1.474680 4.227616 0.000000 21 C 4.716939 3.034781 2.503549 3.719591 1.400245 22 C 5.972920 4.411634 3.775465 2.453551 2.420879 23 C 6.316453 5.202728 4.266779 1.435442 2.792173 24 C 5.538478 4.939344 3.764798 2.453807 2.421005 25 C 4.155862 3.756631 2.486851 3.720129 1.399856 26 C 3.866640 6.243144 5.748638 10.259110 6.749719 27 C 4.882232 7.240982 6.555129 10.498757 7.364317 28 C 6.137906 8.534836 7.909164 11.834635 8.745841 29 C 6.585734 8.991406 8.551434 12.880092 9.539437 30 C 5.874171 8.214079 7.955375 12.694335 9.080013 31 C 4.527765 6.848255 6.598241 11.451552 7.747397 32 H 6.811802 8.020815 7.118439 8.895195 7.198194 33 H 5.697807 7.609180 7.193376 11.234683 8.049594 34 H 2.453236 4.195552 3.175780 7.072209 3.772565 35 H 2.120047 4.267284 4.329109 9.790088 5.699087 36 H 3.489721 1.079778 2.208768 6.611388 2.940053 37 H 4.822892 2.753569 2.729220 4.584750 2.161130 38 H 6.859533 5.077146 4.648625 2.675347 3.403678 39 H 6.179924 5.875686 4.633383 2.675758 3.403976 40 H 3.778632 4.023011 2.686496 4.593627 2.150926 41 H 4.904160 7.143613 6.283709 9.740890 6.905841 42 H 7.650927 10.059216 9.629279 13.898761 10.611342 43 H 6.517753 8.773113 8.654867 13.586043 9.854576 44 H 3.356436 5.095800 4.951332 9.788050 6.059554 45 H 2.579358 3.930770 3.508940 8.030023 4.423304 46 H 2.771824 4.805871 4.202499 8.590681 5.102986 47 H 2.697435 4.501058 4.416733 9.468530 5.611718 48 H 3.440353 5.716483 5.412542 10.249826 6.538564 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789221 2.426689 1.399138 0.000000 25 C 2.414384 2.789152 2.407578 1.386122 0.000000 26 C 8.006003 9.042607 8.998320 7.905030 6.702820 27 C 8.679144 9.581456 9.338050 8.132263 7.057046 28 C 10.062342 10.964765 10.698586 9.472659 8.421849 29 C 10.818470 11.820577 11.681275 10.510818 9.378512 30 C 10.293856 11.396501 11.419785 10.343431 9.121510 31 C 8.937349 10.064423 10.147876 9.122148 7.867828 32 H 7.956393 8.389953 8.114174 7.365326 6.877108 33 H 9.046790 10.005084 10.067337 9.182522 8.135118 34 H 5.091941 5.978570 5.818513 4.709414 3.527054 35 H 6.793375 8.061471 8.385742 7.534707 6.162454 36 H 2.942625 4.261969 5.272391 5.281481 4.281288 37 H 1.084399 2.133406 3.385694 3.873385 3.401966 38 H 2.146858 1.083863 2.157564 3.408461 3.872989 39 H 3.873195 3.408570 2.157004 1.083981 2.147642 40 H 3.395674 3.872703 3.390759 2.142451 1.083568 41 H 8.239358 9.026744 8.651399 7.392868 6.419487 42 H 11.896475 12.887439 12.720136 11.530035 10.419653 43 H 11.021413 12.176229 12.282873 11.252861 9.998203 44 H 6.996888 8.149227 8.469577 7.717636 6.493472 45 H 5.341645 6.429119 6.724690 6.024293 4.851517 46 H 6.461718 7.448877 7.319276 6.159611 4.928123 47 H 6.817035 7.974613 8.117523 7.145045 5.828675 48 H 7.844175 8.946329 8.938201 7.824817 6.542723 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384950 0.000000 30 C 2.443014 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378965 2.720509 2.394061 1.384308 32 H 5.560194 5.493298 6.270974 7.038452 7.091818 33 H 3.049553 3.542914 3.917722 3.899516 3.446042 34 H 3.196784 3.609135 4.993480 5.876982 5.634952 35 H 2.758420 4.040123 4.998660 5.055700 4.099472 36 H 7.296791 8.316172 9.604992 10.031192 9.209384 37 H 8.304641 9.118488 10.487301 11.129046 10.480105 38 H 10.013930 10.597592 11.981778 12.807457 12.337660 39 H 8.132115 8.174918 9.462274 10.593239 10.567472 40 H 5.898394 6.137827 7.480904 8.486471 8.320490 41 H 2.146029 1.081635 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162232 43 H 3.410118 3.868864 3.377281 2.162213 1.083387 44 H 2.752541 3.992743 4.928276 4.987518 4.058868 45 H 3.461352 4.469161 5.690074 6.121617 5.430930 46 H 3.332387 3.678422 4.770687 5.476146 5.248317 47 H 4.010198 4.743019 5.666766 5.989987 5.425562 48 H 2.668765 3.205889 3.956699 4.270964 3.875654 31 32 33 34 35 31 C 0.000000 32 H 6.400389 0.000000 33 H 2.984025 4.162693 0.000000 34 H 4.434796 5.024593 4.939220 0.000000 35 H 2.823830 7.125646 4.718255 3.491068 0.000000 36 H 7.845909 8.834849 8.538052 5.235772 5.212359 37 H 9.101442 8.414177 9.218518 5.622420 6.806254 38 H 10.990948 9.136413 10.836858 6.999292 8.928247 39 H 9.422650 7.413199 9.462619 4.996011 8.072213 40 H 7.124816 6.524211 7.562834 2.752488 5.623861 41 H 3.367018 5.155055 4.125722 3.169520 4.522617 42 H 3.386795 7.796961 4.661520 6.930392 6.062991 43 H 2.135597 7.884405 3.962110 6.556525 4.572169 44 H 2.821536 5.160974 2.696455 3.633612 2.562779 45 H 4.113799 4.605197 3.796816 2.539770 3.070231 46 H 4.258954 7.389609 6.179873 2.648074 3.061399 47 H 4.432716 8.586345 6.758270 3.889295 2.512528 48 H 3.076793 7.833454 5.640707 3.743066 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336599 0.000000 38 H 4.726905 2.457402 0.000000 39 H 6.291846 4.957325 4.303441 0.000000 40 H 4.747468 4.298084 4.956548 2.472128 0.000000 41 H 8.219350 8.790211 10.065191 7.333032 5.455562 42 H 11.095118 12.212116 13.878825 11.571693 9.507911 43 H 9.719367 11.123961 13.085619 11.529300 9.238710 44 H 5.985904 7.000261 8.945433 8.242321 6.075900 45 H 4.836301 5.447306 7.241139 6.598856 4.561195 46 H 5.816730 6.899195 8.475822 6.380874 4.040779 47 H 5.393022 7.007441 8.908440 7.556071 5.157872 48 H 6.714296 8.125865 9.936832 8.085872 5.700303 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950477 2.518512 0.000000 44 H 4.475550 5.984463 4.538671 0.000000 45 H 4.538526 7.176782 6.087463 1.771965 0.000000 46 H 3.518035 6.436028 6.082751 4.762086 4.411240 47 H 4.911893 6.909448 6.005993 4.907009 4.852954 48 H 3.563897 5.172204 4.573851 4.424164 4.756207 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319163 0.0729740 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4785843396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4361282379 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000006 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3275 3013. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3664 3556. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000277 0.000001979 0.000001149 2 9 0.000000236 0.000001831 0.000001347 3 9 -0.000001781 -0.000000346 -0.000000535 4 8 -0.000000783 -0.000000212 -0.000000031 5 7 0.000001183 -0.000000176 0.000000531 6 7 0.000001825 -0.000001480 -0.000000794 7 7 0.000002594 -0.000001297 -0.000000615 8 7 -0.000000607 0.000000246 -0.000000088 9 7 -0.000000189 -0.000003288 -0.000001977 10 6 0.000001506 -0.000001720 -0.000000175 11 6 0.000001684 -0.000000755 -0.000000133 12 6 0.000001109 0.000000309 0.000000494 13 6 0.000000357 0.000000636 0.000000140 14 6 -0.000000544 0.000000942 0.000000862 15 6 -0.000001653 0.000001294 0.000000160 16 6 0.000000233 0.000000907 0.000001209 17 6 0.000000397 0.000001254 0.000001092 18 6 0.000000252 0.000000483 0.000000002 19 6 0.000000311 -0.000002414 -0.000001351 20 6 -0.000000324 -0.000000359 -0.000000246 21 6 0.000000503 -0.000000118 -0.000000129 22 6 0.000000365 -0.000000913 -0.000000418 23 6 -0.000000321 -0.000001768 -0.000001202 24 6 -0.000000649 -0.000001511 -0.000001755 25 6 -0.000000511 -0.000001308 -0.000000681 26 6 -0.000000032 0.000000335 0.000000332 27 6 -0.000001110 0.000000118 0.000000158 28 6 -0.000000581 -0.000000247 -0.000000490 29 6 -0.000000999 0.000000736 0.000000285 30 6 -0.000000440 0.000001372 0.000000667 31 6 0.000000501 0.000001032 0.000000843 32 1 0.000002372 -0.000002395 -0.000000969 33 1 0.000001526 0.000000036 0.000000193 34 1 -0.000000395 -0.000000148 -0.000000716 35 1 -0.000000424 0.000001793 0.000000977 36 1 0.000000308 0.000001493 0.000001285 37 1 0.000000761 0.000000132 0.000000259 38 1 0.000000807 -0.000001261 -0.000000548 39 1 -0.000001005 -0.000002298 -0.000001687 40 1 -0.000000879 -0.000000805 -0.000000835 41 1 -0.000001289 -0.000000421 -0.000000671 42 1 -0.000000999 0.000000910 0.000000195 43 1 -0.000000127 0.000001939 0.000001085 44 1 0.000001832 0.000000812 0.000000932 45 1 0.000001301 0.000000276 0.000000473 46 1 -0.000002191 0.000000997 0.000000127 47 1 -0.000001979 0.000001893 0.000000711 48 1 -0.000001875 0.000001485 0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000001099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000567 RMS 0.000000156 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 DE= 7.09D-11 DEPred=-6.50D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00186 0.00315 0.00388 0.00459 0.00640 Eigenvalues --- 0.00776 0.00797 0.00922 0.01066 0.01450 Eigenvalues --- 0.01551 0.01676 0.01688 0.01757 0.01876 Eigenvalues --- 0.01894 0.01961 0.02017 0.02106 0.02112 Eigenvalues --- 0.02165 0.02195 0.02251 0.02283 0.02331 Eigenvalues --- 0.02381 0.02547 0.02630 0.02846 0.03058 Eigenvalues --- 0.03314 0.03405 0.03873 0.04219 0.04456 Eigenvalues --- 0.04767 0.04866 0.05172 0.05320 0.05399 Eigenvalues --- 0.05503 0.05809 0.06401 0.06533 0.07107 Eigenvalues --- 0.07907 0.08177 0.08469 0.09123 0.10966 Eigenvalues --- 0.11460 0.12341 0.13365 0.13577 0.13848 Eigenvalues --- 0.14041 0.14247 0.14528 0.14777 0.14908 Eigenvalues --- 0.15396 0.15767 0.15858 0.16025 0.16110 Eigenvalues --- 0.17023 0.17413 0.18129 0.19229 0.19391 Eigenvalues --- 0.20158 0.20458 0.20711 0.21297 0.21726 Eigenvalues --- 0.21825 0.22322 0.22435 0.22887 0.23361 Eigenvalues --- 0.23610 0.24890 0.25023 0.25987 0.26261 Eigenvalues --- 0.26902 0.27627 0.28442 0.29641 0.29775 Eigenvalues --- 0.30829 0.31994 0.32599 0.33020 0.33554 Eigenvalues --- 0.33890 0.34165 0.34558 0.34748 0.35078 Eigenvalues --- 0.35183 0.35444 0.35467 0.35506 0.35571 Eigenvalues --- 0.35744 0.35830 0.35956 0.36496 0.36862 Eigenvalues --- 0.36986 0.37674 0.37930 0.38744 0.40279 Eigenvalues --- 0.40662 0.41706 0.42148 0.42938 0.43267 Eigenvalues --- 0.43451 0.44636 0.45266 0.45815 0.46270 Eigenvalues --- 0.47851 0.48297 0.49402 0.49578 0.50166 Eigenvalues --- 0.50606 0.50857 0.52194 0.53038 0.58689 Eigenvalues --- 0.60378 0.63548 1.25783 En-DIIS/RFO-DIIS IScMMF= 0 using points: 248 247 246 245 244 RFO step: Lambda=-1.56313064D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.26021 0.22673 0.14432 0.04838 0.32035 Iteration 1 RMS(Cart)= 0.00001430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24658 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90224 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15197 0.00000 0.00000 0.00000 0.00000 2.15197 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 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0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.754947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992908 7.927608 6.677157 2 9 0 -2.007178 10.812299 2.835675 3 9 0 2.411840 9.469667 -0.000268 4 8 0 1.072978 8.393451 4.471023 5 7 0 1.117304 11.169555 5.084517 6 7 0 2.151601 10.906393 5.915081 7 7 0 2.699997 12.550442 4.462603 8 7 0 -0.511361 7.358198 6.486199 9 7 0 3.789783 4.282029 11.978698 10 6 0 3.071529 11.759007 5.503598 11 6 0 1.464432 12.145017 4.227300 12 6 0 -0.104896 10.396114 5.145251 13 6 0 -0.064510 9.169017 4.193341 14 6 0 -1.365196 8.319396 4.372097 15 6 0 -1.373714 7.104187 3.433479 16 6 0 -1.499356 7.859265 5.800298 17 6 0 -2.209261 7.235628 8.040480 18 6 0 -0.890931 7.007119 7.765299 19 6 0 2.997868 4.744379 11.268509 20 6 0 0.109710 6.429042 8.681391 21 6 0 -0.108398 6.398502 10.064208 22 6 0 0.832821 5.843687 10.916368 23 6 0 2.017541 5.316294 10.389666 24 6 0 2.251338 5.349078 9.010589 25 6 0 1.300660 5.902720 8.167366 26 6 0 0.062354 9.652421 2.751272 27 6 0 1.187870 9.325564 1.997012 28 6 0 1.313096 9.799832 0.701453 29 6 0 0.352725 10.600406 0.105755 30 6 0 -0.775806 10.932654 0.846853 31 6 0 -0.899418 10.457769 2.141269 32 1 0 4.042510 11.816284 5.974892 33 1 0 0.795186 12.524371 3.468596 34 1 0 0.904885 7.946724 5.320349 35 1 0 -2.219822 8.956959 4.135788 36 1 0 -2.757775 7.021989 8.945693 37 1 0 -1.011597 6.825601 10.485800 38 1 0 0.658222 5.825514 11.985920 39 1 0 3.170090 4.940631 8.605520 40 1 0 1.475508 5.924423 7.098218 41 1 0 1.961228 8.705586 2.429999 42 1 0 0.485201 10.953981 -0.909466 43 1 0 -1.559171 11.555914 0.432591 44 1 0 -0.946169 11.045196 4.900587 45 1 0 -0.210386 10.061392 6.177541 46 1 0 -0.494488 6.482341 3.614589 47 1 0 -2.270276 6.502764 3.599899 48 1 0 -1.365022 7.426596 2.389905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904089 0.000000 3 F 8.727958 5.419683 0.000000 4 O 4.649243 4.244119 4.789910 0.000000 5 N 5.471796 3.866175 5.515478 2.843430 0.000000 6 N 5.993320 5.175619 6.092886 3.092509 1.352354 7 N 7.660549 5.274991 5.430601 4.464061 2.190559 8 N 2.553187 5.243530 7.421433 2.764564 4.375352 9 N 9.348876 12.642944 13.126536 8.980535 10.104944 10 C 7.268717 5.814407 5.997400 4.048134 2.083765 11 C 6.607285 3.970495 5.091897 3.779800 1.344190 12 C 4.096446 3.020931 5.802468 2.419221 1.447643 13 C 4.035585 2.884024 4.879453 1.404453 2.488580 14 C 2.848902 2.997883 5.891240 2.441303 3.846265 15 C 3.717696 3.809035 5.631744 2.953811 5.045624 16 C 1.733277 4.215126 7.178957 2.944355 4.279868 17 C 1.718019 6.318497 9.539347 4.985446 5.939657 18 C 2.539618 6.326658 8.790704 4.078126 5.342796 19 C 8.191634 11.531818 12.233443 7.951525 9.113790 20 C 3.986087 7.607007 9.482427 4.744891 6.035330 21 C 4.704325 8.679784 10.820228 6.054683 7.004471 22 C 6.078638 9.902035 11.610942 6.935520 7.902929 23 C 6.760642 10.171883 11.196281 6.737316 7.950829 24 C 6.292522 9.279617 9.909620 5.591457 7.111823 25 C 4.975502 7.966975 8.981541 4.463018 6.105500 26 C 5.265185 2.373900 3.622769 2.358795 2.976348 27 C 6.429381 3.622440 2.346912 2.646274 3.596939 28 C 7.599732 4.074827 1.344865 4.030536 4.596273 29 C 7.843496 3.614762 2.351546 4.944187 5.069180 30 C 6.923748 2.342259 3.608190 4.795849 4.647342 31 C 5.599883 1.354631 4.065336 3.685038 3.638202 32 H 8.069205 6.889223 6.623311 4.774467 3.125357 33 H 6.765704 3.344402 4.896715 4.259875 2.133187 34 H 4.127236 4.781761 5.735786 0.974256 3.238422 35 H 2.848821 2.275477 6.230741 3.357448 4.114861 36 H 2.453913 7.229258 10.618205 6.047995 6.864927 37 H 4.432356 8.683856 11.343220 6.556001 7.250932 38 H 6.777353 10.756364 12.650049 7.952359 8.740646 39 H 7.114995 9.724798 9.754317 5.780476 7.443849 40 H 4.914955 7.361366 7.989617 3.627710 5.629805 41 H 6.571686 4.511215 2.587097 2.247709 3.718846 42 H 8.877669 4.500901 2.596492 5.987609 6.031075 43 H 7.363070 2.555090 4.506521 5.765268 5.380819 44 H 4.130943 2.333204 6.146292 3.360541 2.075383 45 H 3.541903 3.867866 6.737324 2.709475 2.045846 46 H 4.208351 4.652255 5.517069 2.615868 5.169964 47 H 3.467260 4.384672 6.609534 3.938388 5.954723 48 H 4.613194 3.474776 4.914444 3.348089 5.237616 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472945 6.431732 0.000000 9 N 9.128707 11.227020 7.624316 0.000000 10 C 1.320052 1.359440 5.759317 9.917056 0.000000 11 C 2.203405 1.321499 5.649781 11.283528 2.088229 12 C 2.438196 3.602022 3.345488 9.962257 3.474991 13 C 3.300607 4.375962 2.955662 9.967447 4.273121 14 C 4.630466 5.868197 2.474340 10.036658 5.726757 15 C 5.748301 6.878657 3.182338 10.375309 6.761134 16 C 4.756853 6.436703 1.302944 8.885056 6.015730 17 C 6.083498 8.071510 2.305141 7.760273 7.401586 18 C 5.280591 7.384511 1.379647 6.862064 6.587626 19 C 8.206448 10.360682 6.482070 1.159855 9.079903 20 C 5.645216 7.872694 2.463316 5.387470 6.875992 21 C 6.530232 8.781312 3.726331 4.831205 7.723089 22 C 7.237613 9.493050 4.871033 3.508695 8.324716 23 C 7.161640 9.377032 5.079544 2.595298 8.154330 24 C 6.362064 8.529075 4.247542 3.509285 7.352475 25 C 5.552804 7.737935 2.868476 4.832041 6.672911 26 C 3.993380 4.276019 4.420667 11.308414 4.590004 27 C 4.333481 4.331917 5.187554 11.482215 4.665400 28 C 5.395320 4.861645 6.538616 12.796733 5.476408 29 C 6.089159 5.319253 7.208927 13.881716 6.153939 30 C 5.852977 5.269924 6.681983 13.747487 6.096730 31 C 4.873565 4.766934 5.351294 12.526108 5.363478 32 H 2.099289 2.151360 6.393255 9.637145 1.080834 33 H 3.231563 2.148728 6.123916 12.219887 3.147817 34 H 3.266137 5.015215 1.926479 8.129344 4.388785 35 H 5.106419 6.101193 3.316521 10.930762 6.141724 36 H 6.955227 8.969347 3.347913 7.718615 8.262454 37 H 6.895663 9.101025 4.065797 5.634869 8.113738 38 H 8.056091 10.295330 5.827862 3.491285 9.113226 39 H 6.623148 8.677210 4.887661 3.492292 7.491454 40 H 5.164972 7.235328 2.525456 5.645566 6.255594 41 H 4.126207 4.411369 4.937804 10.681251 4.472489 42 H 7.025212 6.026038 8.283638 14.884219 6.961649 43 H 6.652023 5.947319 7.440759 14.657193 6.870207 44 H 3.262613 3.968895 4.036977 10.875170 4.124930 45 H 2.522280 4.196036 2.737356 9.113496 3.755937 46 H 5.645022 6.909827 3.002257 9.651666 6.642893 47 H 6.656201 7.875423 3.486585 10.576401 7.732208 48 H 6.074742 6.861068 4.184859 11.331605 6.938865 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345952 1.553554 0.000000 14 C 4.760582 2.549290 1.563839 0.000000 15 C 5.839109 3.921333 2.560260 1.535517 0.000000 16 C 5.442980 2.968031 2.521219 1.506478 2.487522 17 C 7.220697 4.774869 4.810242 3.917145 4.684002 18 C 6.668071 4.355203 4.256249 3.668898 4.359721 19 C 10.329545 8.891769 8.888958 8.909409 9.277237 20 C 7.372012 5.318647 5.261217 4.931409 5.495175 21 C 8.340607 6.338537 6.491899 6.137548 6.787163 22 C 9.211369 7.410108 7.553946 7.334023 7.902613 23 C 9.214778 7.603499 7.587677 7.528124 7.942651 24 C 8.347685 6.779767 6.569699 6.589211 6.879358 25 C 7.383577 5.594583 5.322147 5.229835 5.568257 26 C 3.218309 2.512407 1.526217 2.538096 3.003531 27 C 3.605549 3.567735 2.533145 3.629263 3.682346 28 C 4.237262 4.702509 3.806443 4.778971 4.685020 29 C 4.539697 5.064353 4.351014 5.133804 5.126197 30 C 4.232720 4.383403 3.849071 4.427624 4.658894 31 C 3.575768 3.107889 2.562997 3.125089 3.625090 32 H 3.131873 4.461632 5.200919 6.636299 7.615650 33 H 1.080477 2.854960 3.538748 4.813043 5.838130 34 H 4.374187 2.655152 1.924544 2.488238 3.076062 35 H 4.872968 2.750108 2.166484 1.092115 2.154508 36 H 8.144672 5.732874 5.869263 4.953819 5.683915 37 H 8.578796 6.487845 6.781122 6.303477 7.067106 38 H 10.039038 8.262414 8.510325 8.263411 8.883019 39 H 8.601235 7.243016 6.914419 7.064470 7.216449 40 H 6.851137 5.129111 4.619237 4.608386 4.789595 41 H 3.912388 3.807801 2.725391 3.871173 3.833182 42 H 5.363192 6.108930 5.433868 6.185460 6.094067 43 H 4.887641 5.066480 4.698355 5.102194 5.371927 44 H 2.733847 1.090371 2.190336 2.808002 4.226909 45 H 3.309071 1.090316 2.180518 2.761840 4.198603 46 H 6.023178 4.220465 2.781737 2.169497 1.092031 47 H 6.795343 4.715417 3.510909 2.171546 1.092350 48 H 5.800459 4.242392 2.824844 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734913 6.613674 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227616 0.000000 21 C 4.716939 3.034778 2.503548 3.719591 1.400245 22 C 5.972920 4.411632 3.775464 2.453551 2.420878 23 C 6.316451 5.202727 4.266778 1.435443 2.792173 24 C 5.538475 4.939344 3.764797 2.453808 2.421005 25 C 4.155859 3.756632 2.486850 3.720129 1.399857 26 C 3.866641 6.243144 5.748639 10.259116 6.749721 27 C 4.882234 7.240983 6.555131 10.498763 7.364319 28 C 6.137907 8.534837 7.909165 11.834641 8.745843 29 C 6.585734 8.991405 8.551434 12.880098 9.539438 30 C 5.874170 8.214078 7.955374 12.694341 9.080014 31 C 4.527764 6.848253 6.598240 11.451558 7.747398 32 H 6.811810 8.020829 7.118459 8.895252 7.198224 33 H 5.697804 7.609181 7.193380 11.234711 8.049605 34 H 2.453237 4.195554 3.175782 7.072214 3.772568 35 H 2.120047 4.267284 4.329109 9.790089 5.699087 36 H 3.489722 1.079778 2.208769 6.611385 2.940053 37 H 4.822893 2.753564 2.729219 4.584750 2.161130 38 H 6.859534 5.077143 4.648624 2.675346 3.403678 39 H 6.179921 5.875687 4.633382 2.675760 3.403976 40 H 3.778627 4.023013 2.686496 4.593628 2.150926 41 H 4.904163 7.143616 6.283711 9.740896 6.905843 42 H 7.650926 10.059215 9.629279 13.898768 10.611343 43 H 6.517750 8.773110 8.654865 13.586050 9.854577 44 H 3.356435 5.095796 4.951333 9.788063 6.059558 45 H 2.579364 3.930774 3.508946 8.030037 4.423312 46 H 2.771823 4.805871 4.202493 8.590667 5.102977 47 H 2.697438 4.501063 4.416732 9.468519 5.611713 48 H 3.440354 5.716486 5.412540 10.249816 6.538558 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789221 2.426689 1.399139 0.000000 25 C 2.414384 2.789152 2.407577 1.386122 0.000000 26 C 8.006009 9.042614 8.998323 7.905028 6.702816 27 C 8.679150 9.581463 9.338053 8.132261 7.057043 28 C 10.062349 10.964772 10.698589 9.472657 8.421846 29 C 10.818476 11.820585 11.681279 10.510816 9.378508 30 C 10.293862 11.396508 11.419788 10.343428 9.121506 31 C 8.937355 10.064430 10.147879 9.122145 7.867824 32 H 7.956437 8.390006 8.114222 7.365358 6.877131 33 H 9.046813 10.005112 10.067360 9.182532 8.135122 34 H 5.091948 5.978577 5.818517 4.709413 3.527052 35 H 6.793378 8.061474 8.385742 7.534704 6.162450 36 H 2.942620 4.261964 5.272390 5.281482 4.281290 37 H 1.084400 2.133406 3.385694 3.873385 3.401967 38 H 2.146858 1.083862 2.157564 3.408461 3.872989 39 H 3.873195 3.408571 2.157005 1.083981 2.147641 40 H 3.395674 3.872704 3.390759 2.142451 1.083568 41 H 8.239364 9.026750 8.651402 7.392866 6.419485 42 H 11.896481 12.887447 12.720140 11.530033 10.419649 43 H 11.021419 12.176237 12.282877 11.252859 9.998199 44 H 6.996900 8.149241 8.469585 7.717637 6.493470 45 H 5.341661 6.429137 6.724701 6.024296 4.851517 46 H 6.461708 7.448865 7.319263 6.159598 4.928112 47 H 6.817028 7.974604 8.117513 7.145037 5.828670 48 H 7.844170 8.946322 8.938192 7.824806 6.542714 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390394 0.000000 31 C 1.394881 2.378964 2.720508 2.394061 1.384308 32 H 5.560186 5.493285 6.270960 7.038441 7.091810 33 H 3.049540 3.542898 3.917707 3.899502 3.446030 34 H 3.196783 3.609134 4.993480 5.876981 5.634951 35 H 2.758420 4.040124 4.998659 5.055698 4.099469 36 H 7.296791 8.316174 9.604993 10.031191 9.209382 37 H 8.304651 9.118498 10.487311 11.129056 10.480114 38 H 10.013941 10.597602 11.981789 12.807469 12.337672 39 H 8.132110 8.174913 9.462268 10.593234 10.567467 40 H 5.898383 6.137817 7.480894 8.486460 8.320478 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162232 43 H 3.410118 3.868864 3.377281 2.162213 1.083387 44 H 2.752544 3.992745 4.928279 4.987523 4.058874 45 H 3.461353 4.469159 5.690074 6.121619 5.430933 46 H 3.332386 3.678424 4.770688 5.476144 5.248313 47 H 4.010196 4.743019 5.666763 5.989980 5.425554 48 H 2.668761 3.205886 3.956695 4.270957 3.875646 31 32 33 34 35 31 C 0.000000 32 H 6.400381 0.000000 33 H 2.984012 4.162694 0.000000 34 H 4.434794 5.024601 4.939219 0.000000 35 H 2.823827 7.125647 4.718247 3.491068 0.000000 36 H 7.845907 8.834863 8.538052 5.235774 5.212360 37 H 9.101452 8.414226 9.218547 5.622429 6.806259 38 H 10.990959 9.136476 10.836894 6.999301 8.928251 39 H 9.422645 7.413226 9.462625 4.996008 8.072209 40 H 7.124804 6.524215 7.562824 2.752477 5.623854 41 H 3.367017 5.155041 4.125707 3.169519 4.522619 42 H 3.386795 7.796949 4.661507 6.930391 6.062988 43 H 2.135598 7.884398 3.962100 6.556524 4.572165 44 H 2.821541 5.160971 2.696456 3.633612 2.562781 45 H 4.113802 4.605197 3.796818 2.539769 3.070238 46 H 4.258951 7.389609 6.179862 2.648070 3.061398 47 H 4.432710 8.586347 6.758258 3.889295 2.512528 48 H 3.076787 7.833447 5.640691 3.743061 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336587 0.000000 38 H 4.726898 2.457403 0.000000 39 H 6.291848 4.957325 4.303441 0.000000 40 H 4.747473 4.298084 4.956549 2.472127 0.000000 41 H 8.219352 8.790220 10.065201 7.333027 5.455553 42 H 11.095117 12.212126 13.878836 11.571688 9.507900 43 H 9.719364 11.123970 13.085631 11.529295 9.238698 44 H 5.985900 7.000277 8.945451 8.242320 6.075888 45 H 4.836303 5.447328 7.241161 6.598855 4.561183 46 H 5.816731 6.899186 8.475809 6.380861 4.040770 47 H 5.393029 7.007434 8.908430 7.556063 5.157869 48 H 6.714300 8.125862 9.936825 8.085860 5.700293 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475549 5.984468 4.538678 0.000000 45 H 4.538522 7.176783 6.087468 1.771965 0.000000 46 H 3.518040 6.436026 6.082746 4.762085 4.411239 47 H 4.911895 6.909440 6.005983 4.907009 4.852959 48 H 3.563897 5.172196 4.573843 4.424165 4.756208 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319167 0.0729738 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4784645944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4360084562 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000023 0.000003 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3673 3560. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3673 3560. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000316 0.000001823 0.000001210 2 9 0.000000410 0.000001870 0.000001281 3 9 -0.000001625 -0.000000543 -0.000000660 4 8 -0.000000621 -0.000000282 -0.000000244 5 7 0.000001549 -0.000000398 0.000000062 6 7 0.000001634 -0.000001373 -0.000000479 7 7 0.000002176 -0.000001389 -0.000000252 8 7 -0.000000256 0.000000464 -0.000000054 9 7 -0.000000084 -0.000003017 -0.000002046 10 6 0.000002204 -0.000001570 -0.000000624 11 6 0.000001730 -0.000000450 0.000000110 12 6 0.000000992 0.000000309 0.000000462 13 6 -0.000000007 0.000000242 0.000000234 14 6 -0.000000529 0.000001061 0.000000716 15 6 -0.000001664 0.000001391 0.000000510 16 6 -0.000000369 0.000001259 0.000000460 17 6 0.000000125 0.000001268 0.000000886 18 6 -0.000000180 0.000000392 0.000000479 19 6 0.000000089 -0.000002620 -0.000001447 20 6 -0.000000050 -0.000000395 -0.000000171 21 6 0.000000546 -0.000000342 0.000000021 22 6 0.000000279 -0.000000914 -0.000000611 23 6 -0.000000130 -0.000001768 -0.000001194 24 6 -0.000000509 -0.000001773 -0.000001261 25 6 -0.000000604 -0.000001083 -0.000000758 26 6 -0.000000266 0.000000550 0.000000383 27 6 -0.000000896 -0.000000065 -0.000000139 28 6 -0.000001070 0.000000081 -0.000000385 29 6 -0.000000651 0.000000738 0.000000341 30 6 -0.000000377 0.000001397 0.000000857 31 6 -0.000000138 0.000001224 0.000000661 32 1 0.000002283 -0.000002413 -0.000000985 33 1 0.000001701 -0.000000032 0.000000361 34 1 -0.000000439 -0.000000308 -0.000000395 35 1 -0.000000253 0.000001794 0.000001064 36 1 0.000000421 0.000001444 0.000000997 37 1 0.000000941 0.000000166 0.000000284 38 1 0.000000883 -0.000001089 -0.000000510 39 1 -0.000001036 -0.000002270 -0.000001652 40 1 -0.000000991 -0.000000995 -0.000000878 41 1 -0.000001133 -0.000000585 -0.000000649 42 1 -0.000000978 0.000000839 0.000000266 43 1 -0.000000068 0.000001926 0.000001177 44 1 0.000001340 0.000000910 0.000000856 45 1 0.000001268 0.000000254 0.000000425 46 1 -0.000002066 0.000000827 0.000000040 47 1 -0.000001989 0.000001924 0.000000744 48 1 -0.000001909 0.000001520 0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003017 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000486 RMS 0.000000104 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 DE= -7.05D-11 DEPred=-2.75D-11 R= 2.56D+00 Trust test= 2.56D+00 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00222 0.00247 0.00317 0.00443 0.00564 Eigenvalues --- 0.00654 0.00803 0.01003 0.01209 0.01384 Eigenvalues --- 0.01543 0.01654 0.01725 0.01755 0.01867 Eigenvalues --- 0.01926 0.01953 0.02014 0.02079 0.02135 Eigenvalues --- 0.02155 0.02190 0.02213 0.02278 0.02337 Eigenvalues --- 0.02388 0.02440 0.02597 0.02874 0.03026 Eigenvalues --- 0.03275 0.03489 0.04093 0.04185 0.04611 Eigenvalues --- 0.04732 0.04987 0.05095 0.05254 0.05340 Eigenvalues --- 0.05379 0.05952 0.06351 0.06715 0.07027 Eigenvalues --- 0.07613 0.08024 0.08536 0.08619 0.10753 Eigenvalues --- 0.11297 0.12250 0.12988 0.13535 0.13844 Eigenvalues --- 0.13951 0.14250 0.14383 0.14699 0.14971 Eigenvalues --- 0.15451 0.15603 0.15816 0.15939 0.16072 Eigenvalues --- 0.16962 0.17801 0.18570 0.18606 0.18997 Eigenvalues --- 0.20061 0.20246 0.20532 0.20971 0.21438 Eigenvalues --- 0.22218 0.22270 0.22371 0.22915 0.23407 Eigenvalues --- 0.23882 0.24754 0.25151 0.25399 0.26059 Eigenvalues --- 0.26699 0.27747 0.28152 0.29013 0.29763 Eigenvalues --- 0.30723 0.31592 0.31947 0.32472 0.33006 Eigenvalues --- 0.33999 0.34211 0.34557 0.34632 0.34971 Eigenvalues --- 0.34994 0.35265 0.35389 0.35502 0.35572 Eigenvalues --- 0.35661 0.35729 0.35963 0.36406 0.36674 Eigenvalues --- 0.36904 0.37112 0.37744 0.38875 0.39334 Eigenvalues --- 0.40606 0.41361 0.41781 0.42775 0.43298 Eigenvalues --- 0.43398 0.44877 0.45283 0.46070 0.46515 Eigenvalues --- 0.47470 0.47925 0.48408 0.49413 0.50089 Eigenvalues --- 0.50318 0.51479 0.52124 0.53926 0.58267 Eigenvalues --- 0.58578 0.62436 1.25409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 249 248 247 246 245 RFO step: Lambda=-7.29361964D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.44835 0.34436 0.17214 0.04148 -0.00634 Iteration 1 RMS(Cart)= 0.00001050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.244249D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927610 6.677156 2 9 0 -2.007180 10.812294 2.835674 3 9 0 2.411846 9.469675 -0.000263 4 8 0 1.072976 8.393448 4.471024 5 7 0 1.117300 11.169551 5.084521 6 7 0 2.151594 10.906388 5.915088 7 7 0 2.699997 12.550436 4.462611 8 7 0 -0.511365 7.358193 6.486195 9 7 0 3.789793 4.282042 11.978690 10 6 0 3.071524 11.759001 5.503608 11 6 0 1.464432 12.145012 4.227304 12 6 0 -0.104901 10.396111 5.145251 13 6 0 -0.064512 9.169014 4.193341 14 6 0 -1.365198 8.319392 4.372094 15 6 0 -1.373712 7.104182 3.433476 16 6 0 -1.499359 7.859262 5.800295 17 6 0 -2.209262 7.235631 8.040480 18 6 0 -0.890933 7.007118 7.765297 19 6 0 2.997875 4.744388 11.268504 20 6 0 0.109708 6.429042 8.681388 21 6 0 -0.108390 6.398518 10.064207 22 6 0 0.832831 5.843706 10.916366 23 6 0 2.017543 5.316299 10.389661 24 6 0 2.251330 5.349065 9.010582 25 6 0 1.300650 5.902705 8.167360 26 6 0 0.062354 9.652421 2.751272 27 6 0 1.187872 9.325567 1.997015 28 6 0 1.313100 9.799838 0.701457 29 6 0 0.352730 10.600414 0.105759 30 6 0 -0.775804 10.932657 0.846855 31 6 0 -0.899418 10.457767 2.141269 32 1 0 4.042504 11.816277 5.974905 33 1 0 0.795190 12.524366 3.468598 34 1 0 0.904882 7.946720 5.320349 35 1 0 -2.219824 8.956954 4.135783 36 1 0 -2.757775 7.021995 8.945694 37 1 0 -1.011583 6.825628 10.485801 38 1 0 0.658239 5.825546 11.985920 39 1 0 3.170077 4.940607 8.605511 40 1 0 1.475491 5.924396 7.098211 41 1 0 1.961230 8.705589 2.430002 42 1 0 0.485208 10.953991 -0.909461 43 1 0 -1.559169 11.555916 0.432593 44 1 0 -0.946173 11.045194 4.900586 45 1 0 -0.210393 10.061388 6.177541 46 1 0 -0.494485 6.482339 3.614587 47 1 0 -2.270274 6.502758 3.599896 48 1 0 -1.365020 7.426591 2.389902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904085 0.000000 3 F 8.727959 5.419683 0.000000 4 O 4.649241 4.244119 4.789911 0.000000 5 N 5.471790 3.866176 5.515474 2.843429 0.000000 6 N 5.993311 5.175621 6.092886 3.092508 1.352354 7 N 7.660543 5.274996 5.430595 4.464058 2.190559 8 N 2.553187 5.243528 7.421433 2.764563 4.375350 9 N 9.348876 12.642937 13.126523 8.980524 10.104928 10 C 7.268708 5.814410 5.997398 4.048132 2.083766 11 C 6.607279 3.970499 5.091890 3.779797 1.344190 12 C 4.096440 3.020931 5.802467 2.419222 1.447643 13 C 4.035583 2.884023 4.879453 1.404453 2.488579 14 C 2.848903 2.997882 5.891242 2.441303 3.846265 15 C 3.717700 3.809035 5.631747 2.953810 5.045623 16 C 1.733276 4.215123 7.178958 2.944355 4.279866 17 C 1.718019 6.318493 9.539347 4.985443 5.939649 18 C 2.539618 6.326655 8.790704 4.078123 5.342790 19 C 8.191634 11.531812 12.233433 7.951517 9.113777 20 C 3.986087 7.607003 9.482424 4.744887 6.035323 21 C 4.704326 8.679776 10.820220 6.054674 7.004452 22 C 6.078639 9.902026 11.610932 6.935510 7.902909 23 C 6.760641 10.171877 11.196274 6.737309 7.950818 24 C 6.292521 9.279616 9.909618 5.591456 7.111824 25 C 4.975500 7.966975 8.981543 4.463020 6.105504 26 C 5.265184 2.373900 3.622770 2.358795 2.976347 27 C 6.429381 3.622440 2.346913 2.646274 3.596936 28 C 7.599732 4.074826 1.344865 4.030536 4.596270 29 C 7.843497 3.614762 2.351546 4.944187 5.069177 30 C 6.923747 2.342259 3.608190 4.795849 4.647340 31 C 5.599881 1.354631 4.065336 3.685038 3.638203 32 H 8.069196 6.889226 6.623309 4.774465 3.125357 33 H 6.765701 3.344407 4.896704 4.259872 2.133187 34 H 4.127234 4.781760 5.735787 0.974256 3.238421 35 H 2.848822 2.275476 6.230741 3.357448 4.114862 36 H 2.453913 7.229253 10.618205 6.047992 6.864917 37 H 4.432358 8.683845 11.343210 6.555989 7.250906 38 H 6.777355 10.756353 12.650036 7.952346 8.740620 39 H 7.114994 9.724799 9.754319 5.780479 7.443857 40 H 4.914953 7.361371 7.989625 3.627720 5.629822 41 H 6.571686 4.511214 2.587098 2.247709 3.718843 42 H 8.877670 4.500901 2.596492 5.987609 6.031071 43 H 7.363069 2.555090 4.506521 5.765268 5.380818 44 H 4.130939 2.333204 6.146290 3.360541 2.075384 45 H 3.541895 3.867864 6.737323 2.709476 2.045846 46 H 4.208356 4.652254 5.517072 2.615866 5.169962 47 H 3.467266 4.384673 6.609538 3.938387 5.954722 48 H 4.613197 3.474776 4.914449 3.348089 5.237616 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472942 6.431729 0.000000 9 N 9.128687 11.226996 7.624314 0.000000 10 C 1.320052 1.359440 5.759313 9.917032 0.000000 11 C 2.203405 1.321499 5.649779 11.283509 2.088229 12 C 2.438196 3.602023 3.345488 9.962247 3.474991 13 C 3.300607 4.375961 2.955661 9.967438 4.273120 14 C 4.630465 5.868198 2.474340 10.036654 5.726756 15 C 5.748300 6.878656 3.182335 10.375305 6.761132 16 C 4.756849 6.436700 1.302944 8.885055 6.015726 17 C 6.083487 8.071501 2.305141 7.760274 7.401574 18 C 5.280583 7.384504 1.379647 6.862064 6.587617 19 C 8.206430 10.360661 6.482069 1.159855 9.079881 20 C 5.645206 7.872684 2.463316 5.387470 6.875981 21 C 6.530208 8.781288 3.726329 4.831206 7.723063 22 C 7.237588 9.493024 4.871031 3.508697 8.324687 23 C 7.161625 9.377015 5.079542 2.595298 8.154312 24 C 6.362065 8.529073 4.247541 3.509284 7.352473 25 C 5.552809 7.737937 2.868477 4.832041 6.672914 26 C 3.993380 4.276018 4.420666 11.308405 4.590004 27 C 4.333481 4.331913 5.187554 11.482203 4.665398 28 C 5.395320 4.861641 6.538616 12.796721 5.476406 29 C 6.089158 5.319249 7.208927 13.881705 6.153937 30 C 5.852977 5.269924 6.681982 13.747477 6.096731 31 C 4.873566 4.766936 5.351293 12.526098 5.363480 32 H 2.099289 2.151360 6.393251 9.637115 1.080834 33 H 3.231563 2.148728 6.123915 12.219870 3.147817 34 H 3.266135 5.015212 1.926478 8.129335 4.388782 35 H 5.106420 6.101195 3.316521 10.930759 6.141725 36 H 6.955213 8.969335 3.347913 7.718618 8.262440 37 H 6.895630 9.100993 4.065795 5.634870 8.113704 38 H 8.056058 10.295295 5.827860 3.491287 9.113189 39 H 6.623159 8.677217 4.887661 3.492291 7.491463 40 H 5.164992 7.235345 2.525457 5.645564 6.255614 41 H 4.126206 4.411363 4.937804 10.681238 4.472486 42 H 7.025210 6.026034 8.283638 14.884207 6.961646 43 H 6.652023 5.947320 7.440758 14.657183 6.870208 44 H 3.262613 3.968896 4.036978 10.875162 4.124930 45 H 2.522279 4.196036 2.737356 9.113488 3.755936 46 H 5.645020 6.909824 3.002255 9.651661 6.642889 47 H 6.656199 7.875423 3.486582 10.576397 7.732206 48 H 6.074743 6.861069 4.184856 11.331600 6.938866 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345951 1.553554 0.000000 14 C 4.760582 2.549291 1.563840 0.000000 15 C 5.839109 3.921333 2.560260 1.535516 0.000000 16 C 5.442978 2.968030 2.521218 1.506478 2.487522 17 C 7.220689 4.774863 4.810239 3.917146 4.684005 18 C 6.668065 4.355199 4.256247 3.668898 4.359721 19 C 10.329529 8.891761 8.888951 8.909406 9.277234 20 C 7.372005 5.318643 5.261214 4.931408 5.495174 21 C 8.340587 6.338524 6.491890 6.137545 6.787164 22 C 9.211348 7.410094 7.553937 7.334020 7.902612 23 C 9.214765 7.603492 7.587671 7.528121 7.942648 24 C 8.347685 6.779770 6.569699 6.589210 6.879352 25 C 7.383581 5.594588 5.322149 5.229834 5.568251 26 C 3.218308 2.512406 1.526217 2.538097 3.003533 27 C 3.605544 3.567733 2.533145 3.629264 3.682348 28 C 4.237256 4.702507 3.806443 4.778973 4.685024 29 C 4.539692 5.064351 4.351014 5.133805 5.126201 30 C 4.232718 4.383401 3.849071 4.427624 4.658897 31 C 3.575770 3.107888 2.562997 3.125089 3.625091 32 H 3.131873 4.461632 5.200918 6.636298 7.615648 33 H 1.080477 2.854961 3.538747 4.813044 5.838130 34 H 4.374185 2.655152 1.924545 2.488239 3.076061 35 H 4.872970 2.750109 2.166484 1.092115 2.154507 36 H 8.144663 5.732867 5.869260 4.953819 5.683919 37 H 8.578769 6.487827 6.781110 6.303474 7.067108 38 H 10.039010 8.262397 8.510313 8.263408 8.883020 39 H 8.601242 7.243024 6.914422 7.064468 7.216441 40 H 6.851153 5.129126 4.619245 4.608387 4.789587 41 H 3.912382 3.807800 2.725391 3.871174 3.833184 42 H 5.363186 6.108928 5.433868 6.185462 6.094072 43 H 4.887641 5.066478 4.698354 5.102195 5.371930 44 H 2.733849 1.090371 2.190336 2.808003 4.226911 45 H 3.309071 1.090316 2.180518 2.761840 4.198603 46 H 6.023176 4.220464 2.781736 2.169497 1.092031 47 H 6.795344 4.715417 3.510909 2.171546 1.092350 48 H 5.800460 4.242393 2.824845 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734912 6.613676 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227616 0.000000 21 C 4.716939 3.034780 2.503548 3.719591 1.400245 22 C 5.972919 4.411634 3.775464 2.453552 2.420878 23 C 6.316450 5.202727 4.266778 1.435443 2.792173 24 C 5.538475 4.939344 3.764797 2.453808 2.421005 25 C 4.155859 3.756631 2.486850 3.720129 1.399857 26 C 3.866640 6.243142 5.748637 10.259108 6.749718 27 C 4.882234 7.240982 6.555129 10.498754 7.364316 28 C 6.137908 8.534837 7.909164 11.834632 8.745840 29 C 6.585734 8.991405 8.551432 12.880089 9.539435 30 C 5.874169 8.214076 7.955373 12.694333 9.080011 31 C 4.527762 6.848251 6.598238 11.451551 7.747395 32 H 6.811806 8.020816 7.118449 8.895226 7.198211 33 H 5.697804 7.609176 7.193376 11.234697 8.049600 34 H 2.453237 4.195551 3.175779 7.072206 3.772564 35 H 2.120047 4.267285 4.329109 9.790087 5.699087 36 H 3.489722 1.079778 2.208769 6.611388 2.940053 37 H 4.822892 2.753568 2.729220 4.584751 2.161130 38 H 6.859533 5.077145 4.648624 2.675347 3.403678 39 H 6.179920 5.875686 4.633382 2.675759 3.403976 40 H 3.778628 4.023011 2.686495 4.593628 2.150926 41 H 4.904164 7.143615 6.283710 9.740886 6.905840 42 H 7.650927 10.059215 9.629278 13.898758 10.611341 43 H 6.517750 8.773108 8.654863 13.586042 9.854574 44 H 3.356435 5.095792 4.951331 9.788056 6.059555 45 H 2.579362 3.930766 3.508942 8.030030 4.423309 46 H 2.771824 4.805875 4.202494 8.590663 5.102976 47 H 2.697437 4.501067 4.416732 9.468516 5.611712 48 H 3.440353 5.716488 5.412540 10.249812 6.538557 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426689 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386121 0.000000 26 C 8.006001 9.042605 8.998317 7.905027 6.702817 27 C 8.679142 9.581453 9.338046 8.132260 7.057044 28 C 10.062341 10.964762 10.698582 9.472656 8.421847 29 C 10.818468 11.820575 11.681272 10.510815 9.378510 30 C 10.293854 11.396499 11.419782 10.343427 9.121507 31 C 8.937347 10.064421 10.147873 9.122144 7.867825 32 H 7.956408 8.389973 8.114201 7.365356 6.877133 33 H 9.046797 10.005094 10.067349 9.182532 8.135125 34 H 5.091939 5.978568 5.818510 4.709412 3.527053 35 H 6.793376 8.061472 8.385741 7.534703 6.162450 36 H 2.942624 4.261968 5.272391 5.281481 4.281289 37 H 1.084400 2.133406 3.385694 3.873385 3.401967 38 H 2.146858 1.083862 2.157564 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147641 40 H 3.395675 3.872704 3.390759 2.142451 1.083569 41 H 8.239356 9.026740 8.651395 7.392865 6.419486 42 H 11.896473 12.887437 12.720133 11.530032 10.419651 43 H 11.021411 12.176228 12.282871 11.252858 9.998200 44 H 6.996889 8.149230 8.469581 7.717641 6.493475 45 H 5.341648 6.429124 6.724696 6.024301 4.851524 46 H 6.461709 7.448865 7.319260 6.159592 4.928106 47 H 6.817031 7.974606 8.117510 7.145029 5.828661 48 H 7.844170 8.946321 8.938189 7.824801 6.542710 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443014 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394060 1.384308 32 H 5.560187 5.493284 6.270959 7.038440 7.091810 33 H 3.049537 3.542891 3.917698 3.899494 3.446026 34 H 3.196783 3.609135 4.993481 5.876981 5.634951 35 H 2.758420 4.040124 4.998660 5.055699 4.099469 36 H 7.296789 8.316173 9.604992 10.031190 9.209380 37 H 8.304639 9.118487 10.487300 11.129045 10.480103 38 H 10.013929 10.597589 11.981776 12.807456 12.337659 39 H 8.132112 8.174915 9.462270 10.593236 10.567468 40 H 5.898390 6.137825 7.480901 8.486467 8.320485 41 H 2.146028 1.081634 2.146001 3.402902 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162232 43 H 3.410118 3.868864 3.377281 2.162213 1.083387 44 H 2.752543 3.992743 4.928277 4.987519 4.058870 45 H 3.461352 4.469158 5.690073 6.121617 5.430931 46 H 3.332387 3.678425 4.770691 5.476147 5.248315 47 H 4.010198 4.743022 5.666767 5.989986 5.425558 48 H 2.668764 3.205890 3.956700 4.270963 3.875650 31 32 33 34 35 31 C 0.000000 32 H 6.400384 0.000000 33 H 2.984012 4.162693 0.000000 34 H 4.434795 5.024598 4.939216 0.000000 35 H 2.823827 7.125648 4.718250 3.491068 0.000000 36 H 7.845905 8.834847 8.538046 5.235771 5.212360 37 H 9.101441 8.414188 9.218524 5.622418 6.806257 38 H 10.990947 9.136433 10.836869 6.999290 8.928248 39 H 9.422647 7.413235 9.462630 4.996010 8.072208 40 H 7.124811 6.524235 7.562838 2.752487 5.623855 41 H 3.367017 5.155038 4.125699 3.169520 4.522619 42 H 3.386795 7.796947 4.661498 6.930392 6.062989 43 H 2.135598 7.884399 3.962099 6.556524 4.572165 44 H 2.821540 5.160972 2.696458 3.633613 2.562783 45 H 4.113801 4.605196 3.796818 2.539771 3.070238 46 H 4.258951 7.389605 6.179860 2.648068 3.061398 47 H 4.432712 8.586345 6.758260 3.889293 2.512528 48 H 3.076789 7.833448 5.640692 3.743061 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336595 0.000000 38 H 4.726904 2.457403 0.000000 39 H 6.291847 4.957325 4.303442 0.000000 40 H 4.747470 4.298084 4.956549 2.472127 0.000000 41 H 8.219351 8.790209 10.065188 7.333029 5.455561 42 H 11.095116 12.212115 13.878823 11.571690 9.507907 43 H 9.719362 11.123960 13.085619 11.529297 9.238704 44 H 5.985894 7.000260 8.945436 8.242328 6.075902 45 H 4.836294 5.447307 7.241143 6.598865 4.561200 46 H 5.816735 6.899190 8.475811 6.380852 4.040760 47 H 5.393034 7.007441 8.908434 7.556051 5.157855 48 H 6.714303 8.125863 9.936825 8.085853 5.700287 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475548 5.984464 4.538674 0.000000 45 H 4.538522 7.176781 6.087465 1.771965 0.000000 46 H 3.518042 6.436030 6.082748 4.762085 4.411239 47 H 4.911898 6.909447 6.005988 4.907011 4.852959 48 H 3.563900 5.172203 4.573847 4.424166 4.756209 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319166 0.0729739 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4791052182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4366490682 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000012 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1404 195. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2708 2643. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000072 0.000002009 0.000001121 2 9 0.000000299 0.000001898 0.000001268 3 9 -0.000001675 -0.000000491 -0.000000620 4 8 -0.000000633 -0.000000190 -0.000000261 5 7 0.000001660 -0.000000131 0.000000237 6 7 0.000001665 -0.000001403 -0.000000522 7 7 0.000002164 -0.000001313 -0.000000331 8 7 -0.000000356 0.000000409 0.000000331 9 7 -0.000000103 -0.000003121 -0.000001940 10 6 0.000002100 -0.000001726 -0.000000479 11 6 0.000001637 -0.000000683 -0.000000020 12 6 0.000001075 0.000000360 0.000000509 13 6 0.000000081 0.000000165 0.000000218 14 6 -0.000000571 0.000001210 0.000000656 15 6 -0.000001694 0.000001372 0.000000394 16 6 -0.000000094 0.000001048 0.000000684 17 6 0.000000339 0.000001119 0.000000834 18 6 0.000000060 0.000000448 0.000000269 19 6 -0.000000140 -0.000002495 -0.000001690 20 6 -0.000000124 -0.000000326 -0.000000209 21 6 0.000000477 -0.000000310 -0.000000167 22 6 0.000000488 -0.000001199 -0.000000541 23 6 -0.000000014 -0.000001770 -0.000001009 24 6 -0.000000439 -0.000001638 -0.000001203 25 6 -0.000000677 -0.000001033 -0.000000794 26 6 -0.000000293 0.000000359 0.000000256 27 6 -0.000000880 -0.000000032 -0.000000216 28 6 -0.000000907 0.000000015 -0.000000142 29 6 -0.000000794 0.000000649 0.000000244 30 6 -0.000000381 0.000001412 0.000000721 31 6 0.000000040 0.000001311 0.000000792 32 1 0.000002307 -0.000002381 -0.000000961 33 1 0.000001656 0.000000022 0.000000339 34 1 -0.000000492 -0.000000267 -0.000000467 35 1 -0.000000328 0.000001839 0.000001049 36 1 0.000000397 0.000001457 0.000001061 37 1 0.000000858 0.000000112 0.000000266 38 1 0.000000834 -0.000001182 -0.000000532 39 1 -0.000001008 -0.000002208 -0.000001644 40 1 -0.000000953 -0.000000885 -0.000000825 41 1 -0.000001165 -0.000000541 -0.000000679 42 1 -0.000001014 0.000000824 0.000000255 43 1 -0.000000087 0.000001929 0.000001161 44 1 0.000001396 0.000000868 0.000000855 45 1 0.000001285 0.000000257 0.000000417 46 1 -0.000002023 0.000000795 0.000000077 47 1 -0.000001985 0.000001934 0.000000725 48 1 -0.000001914 0.000001504 0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003121 RMS 0.000001078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000325 RMS 0.000000084 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 DE= 6.82D-12 DEPred=-1.24D-11 R=-5.48D-01 Trust test=-5.48D-01 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00000 0.00026 0.00162 0.00180 0.00308 Eigenvalues --- 0.00393 0.00684 0.00759 0.01061 0.01153 Eigenvalues --- 0.01272 0.01508 0.01610 0.01652 0.01720 Eigenvalues --- 0.01773 0.01828 0.01895 0.01985 0.02034 Eigenvalues --- 0.02078 0.02158 0.02189 0.02208 0.02222 Eigenvalues --- 0.02286 0.02379 0.02490 0.02695 0.02783 Eigenvalues --- 0.03113 0.03303 0.03743 0.03954 0.04319 Eigenvalues --- 0.04523 0.04808 0.04962 0.05097 0.05274 Eigenvalues --- 0.05452 0.05739 0.05788 0.06277 0.06511 Eigenvalues --- 0.07130 0.08033 0.08175 0.08877 0.09363 Eigenvalues --- 0.10462 0.11432 0.12392 0.12871 0.13469 Eigenvalues --- 0.13627 0.14019 0.14256 0.14478 0.14916 Eigenvalues --- 0.15077 0.15324 0.15561 0.15854 0.15979 Eigenvalues --- 0.16342 0.16969 0.17670 0.18387 0.18870 Eigenvalues --- 0.19081 0.19520 0.20358 0.20933 0.21402 Eigenvalues --- 0.21584 0.22054 0.22559 0.22766 0.23176 Eigenvalues --- 0.23528 0.24180 0.24460 0.24808 0.25533 Eigenvalues --- 0.26685 0.27670 0.28253 0.29249 0.29841 Eigenvalues --- 0.30400 0.30838 0.32143 0.32393 0.32885 Eigenvalues --- 0.33467 0.33709 0.34049 0.34543 0.34908 Eigenvalues --- 0.35002 0.35187 0.35389 0.35467 0.35548 Eigenvalues --- 0.35588 0.35647 0.35787 0.35905 0.36251 Eigenvalues --- 0.36481 0.36968 0.37182 0.37830 0.38531 Eigenvalues --- 0.39423 0.40688 0.41334 0.42317 0.42740 Eigenvalues --- 0.43043 0.43534 0.45268 0.45413 0.46125 Eigenvalues --- 0.46588 0.47588 0.48341 0.49021 0.49168 Eigenvalues --- 0.50274 0.51124 0.51957 0.52588 0.58162 Eigenvalues --- 0.58810 0.64431 1.25103 Eigenvalue 1 is 1.87D-10 Eigenvector: D68 D66 D64 D13 D67 1 0.20644 0.20138 0.19208 0.18763 0.18316 D6 D65 D5 D75 D73 1 -0.18001 0.17811 -0.17258 -0.17218 -0.17022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 250 249 248 247 246 RFO step: Lambda=-4.83730052D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.23847 0.25974 0.10758 0.34117 0.05304 Iteration 1 RMS(Cart)= 0.00004798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00001 0.00001 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24658 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54142 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55557 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 -0.00001 -0.00001 2.73564 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49453 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46220 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 -0.00001 -0.00001 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00001 0.00001 2.90172 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 -0.00001 -0.00001 2.78673 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64534 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56332 0.00000 0.00000 0.00000 -0.00001 1.56331 A2 1.86067 0.00000 0.00000 0.00000 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-3.11601 D88 0.01591 0.00000 0.00000 0.00001 0.00001 0.01593 D89 3.13799 0.00000 0.00000 0.00002 0.00002 3.13801 D90 0.00041 0.00000 0.00000 0.00002 0.00002 0.00043 D91 0.00605 0.00000 0.00000 0.00001 0.00001 0.00606 D92 -3.13153 0.00000 0.00000 0.00001 0.00001 -3.13153 D93 3.14159 0.00000 0.00000 -0.00001 -0.00002 3.14157 D94 0.00315 0.00000 0.00000 -0.00001 -0.00001 0.00314 D95 -0.00402 0.00000 0.00000 -0.00001 -0.00001 -0.00404 D96 3.14073 0.00000 0.00000 -0.00001 0.00000 3.14072 D97 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13509 D99 3.13841 0.00000 0.00000 -0.00001 -0.00001 3.13840 D100 0.00334 0.00000 0.00000 -0.00001 -0.00001 0.00333 D101 -3.10964 0.00000 0.00000 -0.00002 -0.00002 -3.10966 D102 0.02718 0.00000 0.00000 -0.00001 -0.00001 0.02717 D103 0.00175 0.00000 0.00000 -0.00001 -0.00001 0.00174 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02217 0.00000 0.00000 0.00001 0.00001 -0.02216 D106 3.10870 0.00000 0.00000 0.00002 0.00002 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00001 0.00002 -0.00192 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 -0.00001 -0.00001 0.00239 D112 -3.13721 0.00000 0.00000 -0.00001 -0.00001 -3.13722 D113 -3.14043 0.00000 0.00000 0.00001 0.00001 -3.14042 D114 0.00061 0.00000 0.00000 -0.00001 -0.00001 0.00060 D115 -0.00083 0.00000 0.00000 0.00000 0.00001 -0.00083 D116 3.14021 0.00000 0.00000 -0.00001 -0.00001 3.14020 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14035 0.00000 0.00000 0.00002 0.00002 -3.14033 D120 0.00012 0.00000 0.00000 0.00001 0.00001 0.00013 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 -0.00001 -0.00001 0.00071 D123 -0.00873 0.00000 0.00000 0.00001 0.00001 -0.00872 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 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 0.000048 0.000004 NO Predicted change in Energy=-2.172736D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992923 7.927522 6.677113 2 9 0 -2.007143 10.812342 2.835747 3 9 0 2.411789 9.469672 -0.000305 4 8 0 1.072997 8.393432 4.471009 5 7 0 1.117314 11.169544 5.084527 6 7 0 2.151648 10.906353 5.915032 7 7 0 2.699989 12.550431 4.462565 8 7 0 -0.511351 7.358191 6.486190 9 7 0 3.789730 4.282054 11.978769 10 6 0 3.071557 11.758976 5.503531 11 6 0 1.464410 12.145017 4.227308 12 6 0 -0.104869 10.396085 5.145280 13 6 0 -0.064490 9.169006 4.193347 14 6 0 -1.365181 8.319386 4.372088 15 6 0 -1.373701 7.104192 3.433440 16 6 0 -1.499350 7.859232 5.800281 17 6 0 -2.209272 7.235559 8.040443 18 6 0 -0.890930 7.007091 7.765281 19 6 0 2.997839 4.744411 11.268560 20 6 0 0.109707 6.429040 8.681387 21 6 0 -0.108407 6.398532 10.064203 22 6 0 0.832811 5.843740 10.916380 23 6 0 2.017528 5.316327 10.389697 24 6 0 2.251334 5.349089 9.010622 25 6 0 1.300663 5.902715 8.167382 26 6 0 0.062366 9.652431 2.751286 27 6 0 1.187860 9.325566 1.997001 28 6 0 1.313064 9.799841 0.701442 29 6 0 0.352690 10.600431 0.105770 30 6 0 -0.775818 10.932692 0.846895 31 6 0 -0.899403 10.457803 2.141312 32 1 0 4.042559 11.816239 5.974786 33 1 0 0.795129 12.524392 3.468643 34 1 0 0.904919 7.946717 5.320344 35 1 0 -2.219804 8.956959 4.135787 36 1 0 -2.757796 7.021913 8.945650 37 1 0 -1.011604 6.825649 10.485784 38 1 0 0.658204 5.825591 11.985931 39 1 0 3.170086 4.940631 8.605562 40 1 0 1.475525 5.924402 7.098236 41 1 0 1.961214 8.705571 2.429967 42 1 0 0.485151 10.954021 -0.909448 43 1 0 -1.559180 11.555972 0.432657 44 1 0 -0.946144 11.045170 4.900646 45 1 0 -0.210337 10.061345 6.177568 46 1 0 -0.494463 6.482359 3.614531 47 1 0 -2.270252 6.502750 3.599860 48 1 0 -1.365027 7.426622 2.389873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904085 0.000000 3 F 8.727947 5.419679 0.000000 4 O 4.649265 4.244110 4.789918 0.000000 5 N 5.471845 3.866114 5.515501 2.843442 0.000000 6 N 5.993397 5.175556 6.092861 3.092485 1.352351 7 N 7.660597 5.274901 5.430594 4.464058 2.190558 8 N 2.553192 5.243500 7.421437 2.764568 4.375342 9 N 9.348870 12.642913 13.126627 8.980564 10.104944 10 C 7.268786 5.814326 5.997368 4.048114 2.083761 11 C 6.607316 3.970408 5.091926 3.779813 1.344191 12 C 4.096483 3.020904 5.802487 2.419221 1.447640 13 C 4.035604 2.884013 4.879455 1.404453 2.488577 14 C 2.848902 2.997881 5.891221 2.441307 3.846265 15 C 3.717683 3.809050 5.631700 2.953815 5.045625 16 C 1.733279 4.215113 7.178950 2.944368 4.279884 17 C 1.718019 6.318472 9.539345 4.985460 5.939684 18 C 2.539621 6.326624 8.790710 4.078133 5.342798 19 C 8.191630 11.531781 12.233514 7.951545 9.113779 20 C 3.986085 7.606964 9.482447 4.744897 6.035317 21 C 4.704319 8.679718 10.820241 6.054680 7.004435 22 C 6.078632 9.901969 11.610968 6.935519 7.902888 23 C 6.760638 10.171840 11.196333 6.737327 7.950809 24 C 6.292519 9.279593 9.909680 5.591474 7.111815 25 C 4.975502 7.966954 8.981587 4.463034 6.105498 26 C 5.265189 2.373899 3.622768 2.358793 2.976334 27 C 6.429380 3.622436 2.346913 2.646278 3.596950 28 C 7.599720 4.074824 1.344864 4.030541 4.596286 29 C 7.843477 3.614761 2.351544 4.944189 5.069178 30 C 6.923730 2.342259 3.608188 4.795848 4.647319 31 C 5.599878 1.354631 4.065332 3.685034 3.638164 32 H 8.069286 6.889141 6.623254 4.774437 3.125353 33 H 6.765710 3.344308 4.896786 4.259903 2.133189 34 H 4.127270 4.781750 5.735796 0.974255 3.238416 35 H 2.848823 2.275472 6.230713 3.357451 4.114851 36 H 2.453909 7.229229 10.618204 6.048012 6.864954 37 H 4.432349 8.683772 11.343216 6.555991 7.250882 38 H 6.777344 10.756284 12.650070 7.952353 8.740595 39 H 7.114992 9.724786 9.754393 5.780497 7.443851 40 H 4.914963 7.361369 7.989670 3.627735 5.629818 41 H 6.571688 4.511209 2.587101 2.247714 3.718874 42 H 8.877646 4.500899 2.596491 5.987612 6.031071 43 H 7.363050 2.555093 4.506518 5.765267 5.380785 44 H 4.130965 2.333181 6.146319 3.360541 2.075366 45 H 3.541967 3.867852 6.737339 2.709469 2.045849 46 H 4.208349 4.652253 5.517008 2.615853 5.169953 47 H 3.467234 4.384710 6.609488 3.938387 5.954730 48 H 4.613174 3.474798 4.914402 3.348105 5.237618 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472945 6.431728 0.000000 9 N 9.128721 11.227062 7.624325 0.000000 10 C 1.320050 1.359439 5.759319 9.917098 0.000000 11 C 2.203406 1.321500 5.649769 11.283548 2.088228 12 C 2.438188 3.602018 3.345455 9.962221 3.474982 13 C 3.300583 4.375941 2.955650 9.967453 4.273092 14 C 4.630461 5.868180 2.474339 10.036671 5.726743 15 C 5.748288 6.878631 3.182365 10.375362 6.761110 16 C 4.756880 6.436714 1.302941 8.885059 6.015751 17 C 6.083562 8.071550 2.305142 7.760260 7.401647 18 C 5.280619 7.384527 1.379646 6.862061 6.587656 19 C 8.206450 10.360706 6.482076 1.159855 9.079929 20 C 5.645226 7.872703 2.463316 5.387471 6.876012 21 C 6.530231 8.781304 3.726323 4.831202 7.723099 22 C 7.237601 9.493039 4.871028 3.508689 8.324719 23 C 7.161634 9.377041 5.079547 2.595298 8.154344 24 C 6.362059 8.529094 4.247549 3.509291 7.352490 25 C 5.552806 7.737953 2.868486 4.832045 6.672928 26 C 3.993334 4.275972 4.420656 11.308432 4.589948 27 C 4.333445 4.331893 5.187553 11.482266 4.665357 28 C 5.395287 4.861620 6.538613 12.796795 5.476365 29 C 6.089119 5.319208 7.208915 13.881759 6.153884 30 C 5.852928 5.269856 6.681964 13.747503 6.096663 31 C 4.873507 4.766857 5.351275 12.526109 5.363403 32 H 2.099287 2.151358 6.393264 9.637203 1.080835 33 H 3.231565 2.148732 6.123897 12.219902 3.147817 34 H 3.266104 5.015202 1.926494 8.129361 4.388758 35 H 5.106412 6.101163 3.316515 10.930764 6.141704 36 H 6.955298 8.969391 3.347917 7.718597 8.262524 37 H 6.895657 9.101001 4.065785 5.634863 8.113739 38 H 8.056075 10.295310 5.827853 3.491277 9.113224 39 H 6.623142 8.677239 4.887669 3.492307 7.491471 40 H 5.164974 7.235353 2.525475 5.645570 6.255610 41 H 4.126184 4.411371 4.937809 10.681320 4.472465 42 H 7.025170 6.025990 8.283627 14.884271 6.961591 43 H 6.651969 5.947237 7.440738 14.657197 6.870131 44 H 3.262602 3.968880 4.036932 10.875113 4.124914 45 H 2.522288 4.196043 2.737317 9.113434 3.755942 46 H 5.644992 6.909789 3.002298 9.651743 6.642854 47 H 6.656196 7.875405 3.486604 10.576435 7.732192 48 H 6.074725 6.861037 4.184884 11.331670 6.938835 11 12 13 14 15 11 C 0.000000 12 C 2.522711 0.000000 13 C 3.345942 1.553554 0.000000 14 C 4.760567 2.549293 1.563841 0.000000 15 C 5.839094 3.921338 2.560263 1.535521 0.000000 16 C 5.442984 2.968035 2.521224 1.506479 2.487530 17 C 7.220714 4.774872 4.810245 3.917142 4.684006 18 C 6.668070 4.355178 4.256242 3.668895 4.359741 19 C 10.329550 8.891725 8.888956 8.909417 9.277286 20 C 7.372004 5.318604 5.261204 4.931406 5.495205 21 C 8.340575 6.338474 6.491873 6.137535 6.787190 22 C 9.211335 7.410040 7.553921 7.334014 7.902647 23 C 9.214770 7.603448 7.587667 7.528128 7.942695 24 C 8.347693 6.779730 6.569699 6.589222 6.879406 25 C 7.383586 5.594551 5.322148 5.229846 5.568302 26 C 3.218285 2.512409 1.526215 2.538089 3.003522 27 C 3.605559 3.567747 2.533146 3.629250 3.682317 28 C 4.237274 4.702525 3.806443 4.778952 4.684981 29 C 4.539685 5.064364 4.351011 5.133782 5.126159 30 C 4.232675 4.383404 3.849066 4.427607 4.658872 31 C 3.575707 3.107879 2.562991 3.125082 3.625087 32 H 3.131873 4.461622 5.200886 6.636285 7.615622 33 H 1.080479 2.854960 3.538750 4.813027 5.838118 34 H 4.374184 2.655132 1.924544 2.488258 3.076095 35 H 4.872937 2.750111 2.166484 1.092116 2.154513 36 H 8.144690 5.732877 5.869267 4.953816 5.683921 37 H 8.578744 6.487771 6.781085 6.303455 7.067125 38 H 10.038992 8.262337 8.510293 8.263396 8.883049 39 H 8.601257 7.242987 6.914426 7.064484 7.216498 40 H 6.851161 5.129097 4.619252 4.608410 4.789648 41 H 3.912422 3.807817 2.725392 3.871160 3.833149 42 H 5.363178 6.108940 5.433866 6.185438 6.094029 43 H 4.887581 5.066476 4.698350 5.102180 5.371913 44 H 2.733828 1.090368 2.190338 2.808001 4.226914 45 H 3.309075 1.090318 2.180522 2.761856 4.198620 46 H 6.023153 4.220454 2.781722 2.169495 1.092030 47 H 6.795334 4.715428 3.510916 2.171555 1.092351 48 H 5.800442 4.242402 2.824857 2.173983 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431313 0.000000 18 C 2.226554 1.365994 0.000000 19 C 7.734914 6.613665 5.702211 0.000000 20 C 3.596566 2.537508 1.474675 4.227617 0.000000 21 C 4.716927 3.034774 2.503543 3.719591 1.400244 22 C 5.972910 4.411626 3.775459 2.453548 2.420878 23 C 6.316450 5.202719 4.266775 1.435443 2.792174 24 C 5.538477 4.939334 3.764793 2.453811 2.421003 25 C 4.155863 3.756625 2.486848 3.720131 1.399856 26 C 3.866638 6.243140 5.748630 10.259124 6.749711 27 C 4.882231 7.240983 6.555131 10.498801 7.364326 28 C 6.137899 8.534830 7.909163 11.834687 8.745850 29 C 6.585718 8.991388 8.551420 12.880127 9.539432 30 C 5.874154 8.214056 7.955354 12.694345 9.079994 31 C 4.527754 6.848237 6.598220 11.451549 7.747374 32 H 6.811836 8.020907 7.118503 8.895293 7.198259 33 H 5.697797 7.609174 7.193364 11.234711 8.049585 34 H 2.453264 4.195578 3.175797 7.072224 3.772574 35 H 2.120047 4.267279 4.329101 9.790087 5.699077 36 H 3.489719 1.079780 2.208774 6.611374 2.940053 37 H 4.822875 2.753566 2.729216 4.584749 2.161130 38 H 6.859519 5.077136 4.648618 2.675344 3.403676 39 H 6.179924 5.875674 4.633377 2.675767 3.403973 40 H 3.778642 4.023011 2.686498 4.593628 2.150927 41 H 4.904163 7.143622 6.283720 9.740950 6.905862 42 H 7.650910 10.059196 9.629266 13.898803 10.611340 43 H 6.517734 8.773084 8.654840 13.586044 9.854551 44 H 3.356425 5.095778 4.951289 9.787998 6.059496 45 H 2.579381 3.930791 3.508918 8.029967 4.423255 46 H 2.771837 4.805890 4.202530 8.590739 5.103028 47 H 2.697440 4.501056 4.416743 9.468552 5.611733 48 H 3.440360 5.716484 5.412558 10.249874 6.538590 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399683 0.000000 24 C 2.789219 2.426685 1.399138 0.000000 25 C 2.414382 2.789149 2.407577 1.386120 0.000000 26 C 8.005984 9.042593 8.998321 7.905038 6.702824 27 C 8.679147 9.581467 9.338078 8.132295 7.057071 28 C 10.062345 10.964777 10.698619 9.472698 8.421877 29 C 10.818455 11.820572 11.681293 10.510843 9.378528 30 C 10.293824 11.396475 11.419781 10.343438 9.121512 31 C 8.937312 10.064391 10.147862 9.122144 7.867823 32 H 7.956469 8.390029 8.114249 7.365380 6.877153 33 H 9.046764 10.005064 10.067345 9.182539 8.135129 34 H 5.091945 5.978573 5.818522 4.709422 3.527065 35 H 6.793355 8.061454 8.385737 7.534707 6.162456 36 H 2.942623 4.261963 5.272383 5.281472 4.281285 37 H 1.084401 2.133407 3.385694 3.873383 3.401966 38 H 2.146857 1.083862 2.157562 3.408458 3.872986 39 H 3.873193 3.408569 2.157006 1.083982 2.147638 40 H 3.395674 3.872701 3.390758 2.142448 1.083569 41 H 8.239376 9.026770 8.651442 7.392913 6.419522 42 H 11.896462 12.887438 12.720159 11.530067 10.419674 43 H 11.021371 12.176193 12.282861 11.252862 9.998200 44 H 6.996812 8.149149 8.469515 7.717585 6.493425 45 H 5.341584 6.429051 6.724627 6.024232 4.851463 46 H 6.461760 7.448926 7.319331 6.159667 4.928176 47 H 6.817049 7.974632 8.117545 7.145069 5.828699 48 H 7.844195 8.946358 8.938244 7.824865 6.542767 26 27 28 29 30 26 C 0.000000 27 C 1.393744 0.000000 28 C 2.405792 1.385311 0.000000 29 C 2.825198 2.428898 1.384950 0.000000 30 C 2.443015 2.785970 2.380743 1.390394 0.000000 31 C 1.394880 2.378960 2.720506 2.394058 1.384308 32 H 5.560122 5.493226 6.270898 7.038371 7.091732 33 H 3.049542 3.542944 3.917759 3.899525 3.446004 34 H 3.196782 3.609140 4.993486 5.876984 5.634950 35 H 2.758409 4.040105 4.998633 5.055667 4.099442 36 H 7.296786 8.316174 9.604986 10.031172 9.209357 37 H 8.304611 9.118480 10.487290 11.129015 10.480056 38 H 10.013911 10.597599 11.981787 12.807446 12.337627 39 H 8.132130 8.174959 9.462324 10.593277 10.567491 40 H 5.898406 6.137856 7.480936 8.486495 8.320503 41 H 2.146024 1.081634 2.146002 3.402901 3.867497 42 H 3.908178 3.404865 2.147682 1.083162 2.162230 43 H 3.410120 3.868864 3.377281 2.162212 1.083387 44 H 2.752556 3.992764 4.928304 4.987544 4.058886 45 H 3.461356 4.469168 5.690087 6.121629 5.430938 46 H 3.332357 3.678375 4.770632 5.476093 5.248279 47 H 4.010196 4.742993 5.666727 5.989949 5.425545 48 H 2.668763 3.205865 3.956658 4.270919 3.875626 31 32 33 34 35 31 C 0.000000 32 H 6.400301 0.000000 33 H 2.983963 4.162695 0.000000 34 H 4.434791 5.024568 4.939227 0.000000 35 H 2.823813 7.125629 4.718207 3.491083 0.000000 36 H 7.845889 8.834955 8.538042 5.235799 5.212353 37 H 9.101392 8.414253 9.218472 5.622422 6.806225 38 H 10.990908 9.136498 10.836830 6.999293 8.928223 39 H 9.422656 7.413243 9.462652 4.996018 8.072218 40 H 7.124823 6.524228 7.562853 2.752499 5.623875 41 H 3.367012 5.154997 4.125773 3.169527 4.522603 42 H 3.386792 7.796874 4.661527 6.930396 6.062956 43 H 2.135600 7.884314 3.962047 6.556523 4.572140 44 H 2.821543 5.160957 2.696435 3.633593 2.562781 45 H 4.113800 4.605203 3.796818 2.539741 3.070260 46 H 4.258932 7.389563 6.179845 2.648096 3.061397 47 H 4.432723 8.586327 6.758250 3.889320 2.512549 48 H 3.076792 7.833410 5.640681 3.743101 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726897 2.457400 0.000000 39 H 6.291835 4.957324 4.303441 0.000000 40 H 4.747471 4.298085 4.956546 2.472119 0.000000 41 H 8.219361 8.790219 10.065217 7.333084 5.455596 42 H 11.095096 12.212086 13.878817 11.571739 9.507939 43 H 9.719333 11.123901 13.085573 11.529314 9.238721 44 H 5.985879 7.000173 8.945346 8.242279 6.075867 45 H 4.836319 5.447246 7.241068 6.598797 4.561147 46 H 5.816754 6.899232 8.475868 6.380928 4.040838 47 H 5.393023 7.007453 8.908456 7.556093 5.157903 48 H 6.714299 8.125875 9.936855 8.085925 5.700358 41 42 43 44 45 41 H 0.000000 42 H 4.287888 0.000000 43 H 4.950476 2.518508 0.000000 44 H 4.475569 5.984489 4.538684 0.000000 45 H 4.538532 7.176794 6.087470 1.771964 0.000000 46 H 3.517984 6.435976 6.082721 4.762074 4.411239 47 H 4.911861 6.909408 6.005985 4.907024 4.852981 48 H 3.563874 5.172158 4.573831 4.424176 4.756228 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319185 0.0729738 0.0655464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4806121298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4381558801 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000033 -0.000015 0.000006 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2221 1098. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2803 2684. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002349 0.000001998 0.000000745 2 9 0.000000178 0.000002292 0.000001090 3 9 -0.000000675 -0.000001134 -0.000001022 4 8 -0.000000653 -0.000000011 -0.000000558 5 7 0.000002577 -0.000001962 -0.000001900 6 7 0.000001102 0.000000090 0.000001463 7 7 -0.000000113 -0.000000644 -0.000000489 8 7 0.000000352 -0.000000853 0.000001199 9 7 0.000000823 -0.000003254 -0.000001692 10 6 0.000006632 -0.000002048 -0.000000735 11 6 0.000002344 -0.000000223 0.000001357 12 6 0.000000348 0.000000409 0.000001099 13 6 -0.000000587 -0.000001107 0.000001562 14 6 -0.000001591 0.000000175 -0.000000833 15 6 -0.000001730 0.000002449 0.000003011 16 6 -0.000001353 0.000002908 -0.000002756 17 6 -0.000000050 0.000001334 0.000002206 18 6 -0.000003231 0.000001215 0.000000880 19 6 -0.000000930 -0.000002080 -0.000002066 20 6 0.000000726 -0.000000109 0.000000963 21 6 0.000000727 0.000000554 0.000000781 22 6 -0.000001853 -0.000001413 0.000000334 23 6 0.000000908 -0.000001868 -0.000001443 24 6 0.000001316 -0.000003059 -0.000001575 25 6 -0.000000652 -0.000000881 -0.000001760 26 6 -0.000001576 0.000002086 0.000000393 27 6 0.000000263 -0.000000925 -0.000001342 28 6 -0.000001731 0.000000511 0.000000439 29 6 -0.000000148 0.000001808 -0.000000113 30 6 -0.000000380 0.000002143 0.000001208 31 6 -0.000001864 0.000000380 0.000000087 32 1 0.000002051 -0.000002283 -0.000001231 33 1 0.000002499 -0.000000373 0.000000824 34 1 -0.000001011 -0.000000559 -0.000000439 35 1 0.000000188 0.000001205 0.000001195 36 1 0.000001620 0.000000837 0.000000086 37 1 0.000001237 -0.000000484 -0.000000112 38 1 0.000001036 -0.000001105 -0.000000342 39 1 -0.000001173 -0.000002068 -0.000001132 40 1 -0.000001386 -0.000001040 -0.000000917 41 1 -0.000000494 -0.000000787 -0.000000599 42 1 -0.000000997 0.000000167 0.000000336 43 1 -0.000000016 0.000001483 0.000001426 44 1 -0.000001529 0.000000841 0.000000300 45 1 0.000001626 0.000000514 -0.000000800 46 1 -0.000001666 0.000000244 -0.000000228 47 1 -0.000001650 0.000002841 0.000000882 48 1 -0.000001863 0.000001786 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006632 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003366 RMS 0.000000725 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 DE= 5.62D-10 DEPred=-2.17D-11 R=-2.59D+01 Trust test=-2.59D+01 RLast= 2.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00000 0.00057 0.00163 0.00217 0.00363 Eigenvalues --- 0.00441 0.00491 0.00702 0.00890 0.00979 Eigenvalues --- 0.01290 0.01440 0.01510 0.01576 0.01735 Eigenvalues --- 0.01815 0.01860 0.01886 0.01967 0.02075 Eigenvalues --- 0.02085 0.02134 0.02158 0.02195 0.02248 Eigenvalues --- 0.02256 0.02334 0.02421 0.02564 0.02654 Eigenvalues --- 0.02930 0.03142 0.03528 0.03620 0.04169 Eigenvalues --- 0.04398 0.04574 0.04805 0.05015 0.05174 Eigenvalues --- 0.05372 0.05485 0.05903 0.06320 0.06640 Eigenvalues --- 0.07009 0.07431 0.07920 0.08715 0.09876 Eigenvalues --- 0.10636 0.11369 0.11983 0.12506 0.13513 Eigenvalues --- 0.13698 0.13979 0.14199 0.14646 0.14694 Eigenvalues --- 0.15126 0.15319 0.15581 0.15866 0.15937 Eigenvalues --- 0.16054 0.17099 0.17366 0.17742 0.18753 Eigenvalues --- 0.19123 0.19814 0.20113 0.20983 0.21313 Eigenvalues --- 0.21878 0.22175 0.22291 0.22548 0.23202 Eigenvalues --- 0.23574 0.24246 0.24800 0.25291 0.25761 Eigenvalues --- 0.26323 0.26910 0.28222 0.29436 0.30147 Eigenvalues --- 0.30539 0.30967 0.31772 0.32247 0.32389 Eigenvalues --- 0.33209 0.33722 0.34293 0.34395 0.34805 Eigenvalues --- 0.34932 0.35110 0.35322 0.35430 0.35522 Eigenvalues --- 0.35594 0.35690 0.35793 0.35823 0.36159 Eigenvalues --- 0.36658 0.36871 0.36937 0.37679 0.38827 Eigenvalues --- 0.40159 0.40898 0.41799 0.42323 0.42872 Eigenvalues --- 0.43210 0.43755 0.44790 0.45550 0.45761 Eigenvalues --- 0.46854 0.47764 0.47948 0.48626 0.48885 Eigenvalues --- 0.49776 0.50199 0.50816 0.52570 0.58444 Eigenvalues --- 0.58908 0.62731 1.25494 Eigenvalue 1 is 6.59D-09 Eigenvector: D13 D6 D5 D63 D11 1 0.29602 0.27517 0.22845 0.21599 0.21070 D7 D25 D65 D64 D113 1 0.19064 -0.18869 0.16676 0.16672 0.14973 En-DIIS/RFO-DIIS IScMMF= 0 using points: 251 250 249 248 247 RFO step: Lambda=-2.56912527D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01809 0.33148 0.26049 0.29487 0.09507 Iteration 1 RMS(Cart)= 0.00004368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 -0.00001 0.00000 -0.00001 3.27542 R2 3.24658 0.00000 0.00000 0.00000 0.00000 3.24658 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54142 0.00000 0.00000 0.00000 0.00000 2.54142 R5 2.65403 0.00000 0.00000 0.00000 -0.00001 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55557 0.00000 0.00000 0.00000 0.00001 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73564 0.00000 0.00001 0.00000 0.00001 2.73565 R10 2.49453 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46220 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00001 0.00001 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00001 0.00000 0.00001 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00001 2.88413 R23 2.90172 0.00000 -0.00001 0.00000 -0.00001 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00001 0.00000 0.00001 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56331 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90066 0.00000 0.00002 0.00000 0.00002 1.90068 A17 1.86025 0.00000 -0.00001 0.00000 -0.00001 1.86024 A18 1.93133 0.00000 -0.00001 0.00000 0.00000 1.93132 A19 1.91788 0.00000 0.00000 0.00000 -0.00001 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91355 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90809 0.00000 -0.00001 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00001 -0.00001 0.00000 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92664 0.00000 0.00000 0.00000 -0.00001 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90224 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92282 0.00000 0.00001 0.00000 0.00001 1.92283 A34 1.92533 0.00000 -0.00001 0.00000 -0.00001 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89868 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14635 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 0.00000 0.00000 0.00000 0.00000 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10974 0.00000 0.00001 0.00000 0.00001 2.10975 A44 2.24728 0.00000 -0.00001 0.00000 -0.00001 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08176 0.00000 0.00000 0.00000 -0.00001 2.08175 A47 2.20843 0.00000 0.00000 0.00001 0.00001 2.20845 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09922 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00001 2.09185 A58 2.09288 0.00000 0.00000 0.00000 -0.00001 2.09287 A59 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09158 0.00000 0.00000 0.00000 0.00001 2.09159 A66 2.09924 0.00000 -0.00001 0.00000 -0.00001 2.09923 A67 2.13976 0.00000 0.00001 0.00000 0.00001 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14148 0.00000 0.00001 -0.00001 0.00000 3.14147 A85 3.14192 0.00000 -0.00001 0.00001 0.00000 3.14192 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12763 0.00000 -0.00001 0.00000 -0.00001 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00002 0.00000 0.00002 -3.11308 D5 1.26401 0.00000 0.00004 0.00000 0.00003 1.26404 D6 -0.84946 0.00000 0.00004 0.00000 0.00003 -0.84943 D7 -2.95046 0.00000 0.00003 0.00000 0.00003 -2.95043 D8 0.00511 0.00000 -0.00002 0.00000 -0.00002 0.00509 D9 3.08662 0.00000 0.00002 0.00001 0.00003 3.08665 D10 -0.00611 0.00000 0.00001 0.00000 0.00001 -0.00610 D11 -3.14020 0.00000 0.00000 -0.00001 -0.00001 -3.14021 D12 -3.08126 0.00000 -0.00003 -0.00001 -0.00004 -3.08130 D13 0.06785 0.00000 -0.00004 -0.00002 -0.00006 0.06778 D14 -1.58282 0.00000 -0.00003 0.00000 -0.00003 -1.58285 D15 2.55874 0.00000 -0.00004 -0.00001 -0.00004 2.55870 D16 0.51503 0.00000 -0.00004 -0.00001 -0.00004 0.51498 D17 1.48569 0.00000 0.00002 0.00001 0.00003 1.48571 D18 -0.65594 0.00000 0.00001 0.00000 0.00001 -0.65593 D19 -2.69966 0.00000 0.00001 0.00000 0.00001 -2.69965 D20 -0.00264 0.00000 0.00002 0.00000 0.00002 -0.00262 D21 3.13199 0.00000 0.00001 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 -0.00001 0.00000 -0.00001 -0.00086 D23 -3.13535 0.00000 0.00000 0.00000 0.00000 -3.13535 D24 0.00414 0.00000 0.00000 0.00000 0.00000 0.00413 D25 3.13787 0.00000 0.00001 0.00001 0.00002 3.13789 D26 -0.00852 0.00000 0.00000 0.00000 0.00000 -0.00852 D27 -3.13585 0.00000 0.00001 0.00000 0.00001 -3.13584 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13631 0.00000 0.00000 0.00001 0.00001 -3.13630 D30 0.95248 0.00000 -0.00003 0.00001 -0.00002 0.95246 D31 3.07464 0.00000 -0.00003 0.00001 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2.04343 0.00000 -0.00002 0.00000 -0.00002 2.04342 D51 -1.06625 0.00000 -0.00001 0.00000 -0.00001 -1.06626 D52 -2.13105 0.00000 -0.00002 0.00000 -0.00002 -2.13107 D53 1.04245 0.00000 -0.00001 0.00000 -0.00001 1.04244 D54 1.00698 0.00000 0.00002 0.00000 0.00002 1.00701 D55 3.10346 0.00000 0.00002 0.00000 0.00003 3.10349 D56 -1.08919 0.00000 0.00002 0.00000 0.00002 -1.08917 D57 -1.13161 0.00000 0.00002 0.00000 0.00003 -1.13158 D58 0.96487 0.00000 0.00003 0.00000 0.00003 0.96490 D59 3.05540 0.00000 0.00002 0.00000 0.00003 3.05543 D60 3.08494 0.00000 0.00002 0.00000 0.00003 3.08497 D61 -1.10177 0.00000 0.00003 0.00000 0.00003 -1.10174 D62 0.98877 0.00000 0.00002 0.00000 0.00003 0.98879 D63 2.36972 0.00000 -0.00003 -0.00001 -0.00004 2.36968 D64 -0.78744 0.00000 -0.00004 -0.00001 -0.00005 -0.78750 D65 -1.76454 0.00000 -0.00004 -0.00001 -0.00005 -1.76458 D66 1.36149 0.00000 -0.00004 -0.00001 -0.00006 1.36143 D67 0.30970 0.00000 -0.00004 -0.00001 -0.00004 0.30965 D68 -2.84747 0.00000 -0.00004 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D87 -3.11601 0.00000 0.00000 0.00000 0.00000 -3.11601 D88 0.01593 0.00000 -0.00001 0.00000 -0.00001 0.01592 D89 3.13801 0.00000 -0.00002 -0.00001 -0.00003 3.13799 D90 0.00043 0.00000 -0.00002 0.00000 -0.00002 0.00041 D91 0.00606 0.00000 -0.00001 -0.00001 -0.00002 0.00604 D92 -3.13153 0.00000 -0.00001 0.00000 -0.00001 -3.13154 D93 3.14157 0.00000 0.00002 0.00000 0.00002 3.14159 D94 0.00314 0.00000 0.00001 0.00000 0.00001 0.00315 D95 -0.00404 0.00000 0.00001 0.00000 0.00001 -0.00403 D96 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D97 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D98 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D99 3.13840 0.00000 0.00001 0.00001 0.00002 3.13842 D100 0.00333 0.00000 0.00001 0.00000 0.00001 0.00334 D101 -3.10966 0.00000 0.00002 0.00000 0.00002 -3.10964 D102 0.02717 0.00000 0.00001 0.00000 0.00001 0.02718 D103 0.00174 0.00000 0.00001 0.00000 0.00001 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02216 0.00000 -0.00001 0.00001 0.00000 -0.02216 D106 3.10872 0.00000 -0.00002 0.00000 -0.00002 3.10870 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00192 0.00000 -0.00002 0.00000 -0.00001 -0.00193 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00239 0.00000 0.00001 0.00000 0.00001 0.00240 D112 -3.13722 0.00000 0.00001 0.00000 0.00000 -3.13721 D113 -3.14042 0.00000 -0.00001 0.00000 -0.00001 -3.14043 D114 0.00060 0.00000 0.00001 0.00000 0.00001 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14020 0.00000 0.00001 0.00000 0.00001 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14115 0.00000 0.00001 0.00000 0.00001 3.14116 D119 -3.14033 0.00000 -0.00002 0.00000 -0.00001 -3.14035 D120 0.00013 0.00000 -0.00001 0.00000 -0.00001 0.00012 D121 3.13177 0.00000 0.00000 -0.00001 -0.00001 3.13176 D122 0.00071 0.00000 0.00001 0.00000 0.00001 0.00071 D123 -0.00872 0.00000 -0.00001 -0.00001 -0.00002 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.228808D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927624 6.677151 2 9 0 -2.007167 10.812314 2.835691 3 9 0 2.411832 9.469662 -0.000272 4 8 0 1.072982 8.393441 4.471020 5 7 0 1.117309 11.169547 5.084521 6 7 0 2.151612 10.906383 5.915077 7 7 0 2.699987 12.550452 4.462611 8 7 0 -0.511369 7.358183 6.486193 9 7 0 3.789795 4.282064 11.978697 10 6 0 3.071531 11.759009 5.503597 11 6 0 1.464423 12.145021 4.227312 12 6 0 -0.104888 10.396102 5.145258 13 6 0 -0.064503 9.169009 4.193344 14 6 0 -1.365192 8.319390 4.372094 15 6 0 -1.373709 7.104182 3.433475 16 6 0 -1.499358 7.859263 5.800294 17 6 0 -2.209272 7.235634 8.040474 18 6 0 -0.890943 7.007110 7.765296 19 6 0 2.997881 4.744406 11.268501 20 6 0 0.109697 6.429031 8.681387 21 6 0 -0.108402 6.398504 10.064205 22 6 0 0.832824 5.843698 10.916364 23 6 0 2.017542 5.316305 10.389661 24 6 0 2.251330 5.349078 9.010581 25 6 0 1.300646 5.902707 8.167358 26 6 0 0.062357 9.652418 2.751275 27 6 0 1.187869 9.325558 1.997011 28 6 0 1.313093 9.799830 0.701455 29 6 0 0.352724 10.600410 0.105760 30 6 0 -0.775804 10.932660 0.846860 31 6 0 -0.899414 10.457772 2.141277 32 1 0 4.042514 11.816292 5.974888 33 1 0 0.795175 12.524370 3.468609 34 1 0 0.904890 7.946712 5.320347 35 1 0 -2.219814 8.956958 4.135783 36 1 0 -2.757790 7.022003 8.945688 37 1 0 -1.011599 6.825605 10.485798 38 1 0 0.658229 5.825532 11.985917 39 1 0 3.170083 4.940634 8.605511 40 1 0 1.475487 5.924403 7.098209 41 1 0 1.961224 8.705574 2.429993 42 1 0 0.485200 10.953985 -0.909460 43 1 0 -1.559169 11.555925 0.432603 44 1 0 -0.946167 11.045181 4.900609 45 1 0 -0.210366 10.061372 6.177547 46 1 0 -0.494484 6.482337 3.614593 47 1 0 -2.270274 6.502763 3.599891 48 1 0 -1.365009 7.426594 2.389902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904074 0.000000 3 F 8.727949 5.419682 0.000000 4 O 4.649243 4.244122 4.789909 0.000000 5 N 5.471784 3.866161 5.515480 2.843434 0.000000 6 N 5.993318 5.175607 6.092884 3.092511 1.352354 7 N 7.660535 5.274968 5.430619 4.464075 2.190558 8 N 2.553188 5.243529 7.421433 2.764570 4.375359 9 N 9.348880 12.642922 13.126524 8.980517 10.104913 10 C 7.268712 5.814389 5.997407 4.048144 2.083765 11 C 6.607265 3.970472 5.091915 3.779811 1.344189 12 C 4.096431 3.020927 5.802470 2.419220 1.447643 13 C 4.035578 2.884028 4.879451 1.404450 2.488580 14 C 2.848900 2.997889 5.891233 2.441303 3.846265 15 C 3.717701 3.809050 5.631735 2.953808 5.045623 16 C 1.733276 4.215122 7.178953 2.944358 4.279866 17 C 1.718018 6.318485 9.539344 4.985449 5.939652 18 C 2.539619 6.326653 8.790707 4.078133 5.342800 19 C 8.191639 11.531795 12.233427 7.951505 9.113759 20 C 3.986089 7.606999 9.482429 4.744893 6.035330 21 C 4.704330 8.679772 10.820226 6.054680 7.004461 22 C 6.078644 9.902019 11.610936 6.935512 7.902911 23 C 6.760647 10.171867 11.196274 6.737304 7.950810 24 C 6.292523 9.279602 9.909614 5.591446 7.111808 25 C 4.975502 7.966966 8.981542 4.463015 6.105498 26 C 5.265175 2.373903 3.622767 2.358794 2.976347 27 C 6.429373 3.622442 2.346911 2.646274 3.596942 28 C 7.599720 4.074827 1.344864 4.030534 4.596273 29 C 7.843483 3.614763 2.351544 4.944186 5.069178 30 C 6.923734 2.342261 3.608188 4.795851 4.647340 31 C 5.599868 1.354632 4.065334 3.685038 3.638197 32 H 8.069205 6.889206 6.623317 4.774479 3.125357 33 H 6.765677 3.344374 4.896730 4.259881 2.133187 34 H 4.127241 4.781764 5.735786 0.974257 3.238426 35 H 2.848817 2.275479 6.230727 3.357446 4.114857 36 H 2.453913 7.229243 10.618202 6.048000 6.864919 37 H 4.432361 8.683844 11.343218 6.556000 7.250922 38 H 6.777359 10.756346 12.650041 7.952349 8.740625 39 H 7.114995 9.724781 9.754308 5.780460 7.443830 40 H 4.914952 7.361359 7.989620 3.627709 5.629810 41 H 6.571681 4.511216 2.587097 2.247708 3.718854 42 H 8.877656 4.500902 2.596488 5.987608 6.031073 43 H 7.363054 2.555091 4.506520 5.765270 5.380814 44 H 4.130909 2.333202 6.146304 3.360541 2.075385 45 H 3.541896 3.867869 6.737321 2.709466 2.045843 46 H 4.208354 4.652269 5.517068 2.615862 5.169962 47 H 3.467270 4.384685 6.609522 3.938386 5.954722 48 H 4.613198 3.474795 4.914426 3.348080 5.237611 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472960 6.431746 0.000000 9 N 9.128677 11.226998 7.624311 0.000000 10 C 1.320052 1.359441 5.759335 9.917032 0.000000 11 C 2.203407 1.321499 5.649788 11.283501 2.088230 12 C 2.438196 3.602021 3.345487 9.962223 3.474990 13 C 3.300606 4.375965 2.955661 9.967424 4.273122 14 C 4.630469 5.868199 2.474337 10.036647 5.726761 15 C 5.748301 6.878661 3.182331 10.375304 6.761137 16 C 4.756858 6.436703 1.302943 8.885052 6.015736 17 C 6.083504 8.071507 2.305143 7.760282 7.401591 18 C 5.280605 7.384521 1.379650 6.862064 6.587642 19 C 8.206418 10.360659 6.482063 1.159855 9.079879 20 C 5.645225 7.872704 2.463315 5.387471 6.876007 21 C 6.530230 8.781308 3.726330 4.831204 7.723091 22 C 7.237601 9.493039 4.871031 3.508693 8.324708 23 C 7.161624 9.377023 5.079540 2.595297 8.154322 24 C 6.362054 8.529075 4.247534 3.509288 7.352475 25 C 5.552810 7.737948 2.868471 4.832043 6.672926 26 C 3.993377 4.276022 4.420666 11.308395 4.590004 27 C 4.333480 4.331931 5.187555 11.482200 4.665406 28 C 5.395315 4.861655 6.538615 12.796717 5.476409 29 C 6.089152 5.319253 7.208926 13.881699 6.153934 30 C 5.852972 5.269918 6.681982 13.747469 6.096724 31 C 4.873559 4.766926 5.351291 12.526087 5.363470 32 H 2.099290 2.151361 6.393278 9.637125 1.080835 33 H 3.231564 2.148727 6.123917 12.219859 3.147817 34 H 3.266141 5.015228 1.926487 8.129325 4.388795 35 H 5.106419 6.101185 3.316519 10.930752 6.141722 36 H 6.955231 8.969340 3.347916 7.718631 8.262457 37 H 6.895662 9.101018 4.065798 5.634867 8.113739 38 H 8.056075 10.295313 5.827859 3.491282 9.113213 39 H 6.623132 8.677208 4.887652 3.492297 7.491450 40 H 5.164985 7.235351 2.525448 5.645570 6.255619 41 H 4.126211 4.411393 4.937806 10.681238 4.472503 42 H 7.025204 6.026038 8.283636 14.884202 6.961643 43 H 6.652016 5.947307 7.440757 14.657174 6.870197 44 H 3.262614 3.968895 4.036964 10.875128 4.124929 45 H 2.522276 4.196031 2.737352 9.113453 3.755932 46 H 5.645019 6.909834 3.002245 9.651656 6.642897 47 H 6.656203 7.875425 3.486579 10.576404 7.732212 48 H 6.074736 6.861067 4.184851 11.331595 6.938862 11 12 13 14 15 11 C 0.000000 12 C 2.522712 0.000000 13 C 3.345955 1.553554 0.000000 14 C 4.760581 2.549290 1.563840 0.000000 15 C 5.839111 3.921332 2.560259 1.535516 0.000000 16 C 5.442976 2.968025 2.521216 1.506477 2.487522 17 C 7.220687 4.774858 4.810237 3.917143 4.684003 18 C 6.668074 4.355198 4.256248 3.668897 4.359720 19 C 10.329518 8.891735 8.888934 8.909396 9.277229 20 C 7.372014 5.318637 5.261211 4.931405 5.495170 21 C 8.340597 6.338520 6.491889 6.137544 6.787161 22 C 9.211352 7.410084 7.553932 7.334016 7.902609 23 C 9.214763 7.603474 7.587660 7.528116 7.942645 24 C 8.347678 6.779745 6.569682 6.589199 6.879347 25 C 7.383581 5.594570 5.322137 5.229826 5.568246 26 C 3.218314 2.512408 1.526218 2.538093 3.003529 27 C 3.605565 3.567737 2.533145 3.629258 3.682339 28 C 4.237274 4.702510 3.806441 4.778965 4.685014 29 C 4.539701 5.064355 4.351015 5.133799 5.126194 30 C 4.232718 4.383407 3.849075 4.427622 4.658896 31 C 3.575762 3.107889 2.562999 3.125087 3.625092 32 H 3.131874 4.461632 5.200922 6.636305 7.615656 33 H 1.080477 2.854959 3.538748 4.813037 5.838127 34 H 4.374197 2.655150 1.924544 2.488241 3.076062 35 H 4.872959 2.750108 2.166483 1.092115 2.154509 36 H 8.144658 5.732861 5.869258 4.953816 5.683917 37 H 8.578783 6.487830 6.781114 6.303475 7.067106 38 H 10.039016 8.262389 8.510310 8.263405 8.883016 39 H 8.601226 7.242990 6.914399 7.064455 7.216435 40 H 6.851150 5.129102 4.619228 4.608375 4.789579 41 H 3.912411 3.807803 2.725389 3.871167 3.833172 42 H 5.363196 6.108932 5.433868 6.185455 6.094064 43 H 4.887633 5.066482 4.698358 5.102193 5.371931 44 H 2.733847 1.090370 2.190338 2.807996 4.226907 45 H 3.309067 1.090316 2.180515 2.761844 4.198603 46 H 6.023183 4.220460 2.781734 2.169494 1.092031 47 H 6.795343 4.715416 3.510908 2.171545 1.092350 48 H 5.800458 4.242390 2.824841 2.173976 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431316 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734907 6.613684 5.702213 0.000000 20 C 3.596570 2.537517 1.474679 4.227615 0.000000 21 C 4.716939 3.034786 2.503548 3.719592 1.400244 22 C 5.972918 4.411641 3.775465 2.453551 2.420878 23 C 6.316448 5.202736 4.266779 1.435441 2.792174 24 C 5.538469 4.939350 3.764796 2.453807 2.421004 25 C 4.155855 3.756636 2.486850 3.720128 1.399858 26 C 3.866636 6.243138 5.748638 10.259095 6.749718 27 C 4.882231 7.240981 6.555134 10.498745 7.364320 28 C 6.137902 8.534832 7.909166 11.834622 8.745842 29 C 6.585728 8.991397 8.551433 12.880078 9.539435 30 C 5.874165 8.214068 7.955373 12.694322 9.080011 31 C 4.527757 6.848242 6.598236 11.451536 7.747392 32 H 6.811820 8.020841 7.118482 8.895232 7.198246 33 H 5.697794 7.609164 7.193377 11.234682 8.049601 34 H 2.453244 4.195560 3.175790 7.072193 3.772568 35 H 2.120045 4.267281 4.329108 9.790077 5.699084 36 H 3.489721 1.079778 2.208769 6.611404 2.940060 37 H 4.822894 2.753571 2.729218 4.584752 2.161129 38 H 6.859532 5.077152 4.648624 2.675349 3.403677 39 H 6.179912 5.875692 4.633381 2.675757 3.403975 40 H 3.778620 4.023014 2.686495 4.593628 2.150927 41 H 4.904161 7.143616 6.283716 9.740879 6.905847 42 H 7.650920 10.059207 9.629278 13.898747 10.611341 43 H 6.517744 8.773098 8.654862 13.586029 9.854572 44 H 3.356415 5.095766 4.951313 9.788020 6.059535 45 H 2.579361 3.930766 3.508938 8.029993 4.423296 46 H 2.771820 4.805869 4.202488 8.590654 5.102967 47 H 2.697439 4.501067 4.416732 9.468520 5.611711 48 H 3.440352 5.716486 5.412538 10.249803 6.538552 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407637 1.399684 0.000000 24 C 2.789221 2.426688 1.399140 0.000000 25 C 2.414385 2.789152 2.407579 1.386121 0.000000 26 C 8.006002 9.042602 8.998310 7.905015 6.702809 27 C 8.679147 9.581455 9.338044 8.132252 7.057041 28 C 10.062343 10.964762 10.698579 9.472648 8.421843 29 C 10.818469 11.820574 11.681267 10.510805 9.378504 30 C 10.293855 11.396497 11.419776 10.343417 9.121501 31 C 8.937345 10.064416 10.147864 9.122131 7.867816 32 H 7.956446 8.390004 8.114220 7.365366 6.877154 33 H 9.046799 10.005092 10.067341 9.182519 8.135120 34 H 5.091944 5.978567 5.818503 4.709398 3.527046 35 H 6.793375 8.061469 8.385735 7.534693 6.162442 36 H 2.942633 4.261981 5.272406 5.281494 4.281299 37 H 1.084400 2.133407 3.385695 3.873384 3.401967 38 H 2.146858 1.083862 2.157563 3.408461 3.872989 39 H 3.873194 3.408570 2.157005 1.083981 2.147640 40 H 3.395675 3.872704 3.390762 2.142452 1.083569 41 H 8.239363 9.026744 8.651395 7.392859 6.419485 42 H 11.896474 12.887436 12.720128 11.530023 10.419645 43 H 11.021410 12.176223 12.282863 11.252847 9.998193 44 H 6.996869 8.149205 8.469551 7.717607 6.493447 45 H 5.341639 6.429107 6.724667 6.024263 4.851495 46 H 6.461701 7.448857 7.319253 6.159583 4.928097 47 H 6.817031 7.974608 8.117514 7.145031 5.828662 48 H 7.844166 8.946317 8.938183 7.824792 6.542702 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825199 2.428897 1.384951 0.000000 30 C 2.443017 2.785971 2.380743 1.390394 0.000000 31 C 1.394881 2.378964 2.720508 2.394060 1.384310 32 H 5.560187 5.493292 6.270961 7.038436 7.091803 33 H 3.049541 3.542910 3.917716 3.899505 3.446025 34 H 3.196784 3.609136 4.993480 5.876982 5.634954 35 H 2.758411 4.040114 4.998647 5.055687 4.099461 36 H 7.296784 8.316171 9.604987 10.031182 9.209371 37 H 8.304643 9.118494 10.487305 11.129048 10.480106 38 H 10.013927 10.597592 11.981777 12.807456 12.337658 39 H 8.132093 8.174901 9.462256 10.593221 10.567453 40 H 5.898378 6.137817 7.480893 8.486458 8.320476 41 H 2.146026 1.081634 2.145999 3.402900 3.867498 42 H 3.908178 3.404863 2.147680 1.083161 2.162232 43 H 3.410121 3.868866 3.377283 2.162214 1.083387 44 H 2.752553 3.992756 4.928291 4.987536 4.058888 45 H 3.461352 4.469157 5.690071 6.121619 5.430938 46 H 3.332387 3.678423 4.770689 5.476148 5.248320 47 H 4.010192 4.743011 5.666754 5.989973 5.425551 48 H 2.668755 3.205872 3.956682 4.270950 3.875647 31 32 33 34 35 31 C 0.000000 32 H 6.400374 0.000000 33 H 2.984002 4.162694 0.000000 34 H 4.434796 5.024615 4.939223 0.000000 35 H 2.823818 7.125647 4.718231 3.491070 0.000000 36 H 7.845895 8.834873 8.538032 5.235781 5.212356 37 H 9.101442 8.414233 9.218530 5.622428 6.806258 38 H 10.990943 9.136469 10.836869 6.999290 8.928246 39 H 9.422628 7.413230 9.462611 4.995988 8.072194 40 H 7.124798 6.524248 7.562829 2.752472 5.623843 41 H 3.367016 5.155056 4.125724 3.169520 4.522609 42 H 3.386795 7.796942 4.661511 6.930392 6.062977 43 H 2.135600 7.884387 3.962090 6.556527 4.572157 44 H 2.821551 5.160971 2.696460 3.633607 2.562774 45 H 4.113805 4.605192 3.796816 2.539758 3.070247 46 H 4.258956 7.389615 6.179862 2.648064 3.061397 47 H 4.432708 8.586354 6.758251 3.889296 2.512528 48 H 3.076789 7.833445 5.640685 3.743056 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336599 0.000000 38 H 4.726915 2.457403 0.000000 39 H 6.291859 4.957324 4.303441 0.000000 40 H 4.747477 4.298084 4.956549 2.472128 0.000000 41 H 8.219353 8.790219 10.065193 7.333016 5.455556 42 H 11.095107 12.212118 13.878823 11.571675 9.507898 43 H 9.719349 11.123960 13.085615 11.529281 9.238694 44 H 5.985867 7.000245 8.945413 8.242287 6.075872 45 H 4.836294 5.447310 7.241130 6.598818 4.561165 46 H 5.816731 6.899181 8.475801 6.380843 4.040750 47 H 5.393035 7.007440 8.908435 7.556055 5.157854 48 H 6.714302 8.125861 9.936820 8.085842 5.700276 41 42 43 44 45 41 H 0.000000 42 H 4.287884 0.000000 43 H 4.950478 2.518513 0.000000 44 H 4.475558 5.984483 4.538690 0.000000 45 H 4.538518 7.176784 6.087474 1.771963 0.000000 46 H 3.518034 6.436030 6.082755 4.762080 4.411230 47 H 4.911884 6.909433 6.005982 4.907004 4.852961 48 H 3.563877 5.172190 4.573849 4.424166 4.756207 46 47 48 46 H 0.000000 47 H 1.775968 0.000000 48 H 1.774627 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319163 0.0729740 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4792648469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4368086876 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000049 0.000013 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1332 711. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2933 914. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001788 0.000001113 2 9 0.000001237 0.000001091 0.000000620 3 9 -0.000000706 -0.000000740 -0.000000975 4 8 0.000000143 -0.000001597 0.000001502 5 7 0.000001036 -0.000000304 0.000000132 6 7 0.000001569 -0.000000324 -0.000001071 7 7 0.000002606 -0.000001574 0.000000438 8 7 -0.000000755 0.000000305 0.000002238 9 7 -0.000000467 -0.000002445 -0.000003042 10 6 0.000001959 -0.000001338 -0.000000917 11 6 0.000003086 -0.000001496 0.000000191 12 6 0.000001178 -0.000000563 0.000001372 13 6 -0.000001470 0.000001199 -0.000001252 14 6 -0.000000634 0.000002151 0.000000750 15 6 -0.000001322 0.000001577 0.000000583 16 6 -0.000000507 0.000000507 0.000000373 17 6 0.000001002 0.000000852 0.000001697 18 6 0.000000222 0.000000778 -0.000001633 19 6 0.000000260 -0.000003740 0.000000558 20 6 0.000000281 -0.000000073 -0.000000337 21 6 0.000000635 -0.000000724 -0.000000131 22 6 -0.000000148 -0.000000969 -0.000000369 23 6 0.000000120 -0.000001077 -0.000003701 24 6 -0.000000372 -0.000001922 -0.000000442 25 6 -0.000001454 -0.000000569 -0.000000522 26 6 -0.000000962 0.000001415 0.000000626 27 6 -0.000001094 -0.000000359 0.000000800 28 6 -0.000001571 0.000000451 -0.000001637 29 6 -0.000000795 0.000000678 0.000000002 30 6 -0.000000757 0.000001014 0.000002942 31 6 -0.000000176 0.000002097 0.000000265 32 1 0.000002173 -0.000002493 -0.000001206 33 1 0.000001048 0.000000498 0.000000333 34 1 -0.000000318 0.000000283 -0.000001731 35 1 -0.000000366 0.000001683 0.000000840 36 1 0.000000608 0.000001522 0.000000846 37 1 0.000000919 0.000000093 0.000000431 38 1 0.000000913 -0.000001000 -0.000000180 39 1 -0.000000887 -0.000002447 -0.000001686 40 1 -0.000000872 -0.000001074 -0.000000603 41 1 -0.000000747 -0.000000793 -0.000000510 42 1 -0.000000973 0.000000860 0.000000160 43 1 0.000000205 0.000001758 0.000001187 44 1 0.000001381 0.000001164 0.000000450 45 1 0.000001087 0.000000245 0.000000477 46 1 -0.000002210 0.000000603 -0.000000199 47 1 -0.000002109 0.000001723 0.000000710 48 1 -0.000001943 0.000001285 0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003740 RMS 0.000001266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001560 RMS 0.000000361 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 DE= -4.67D-10 DEPred=-4.23D-10 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00190 0.00230 0.00294 0.00434 Eigenvalues --- 0.00464 0.00772 0.00919 0.00988 0.01088 Eigenvalues --- 0.01378 0.01447 0.01576 0.01766 0.01785 Eigenvalues --- 0.01894 0.01915 0.01918 0.01991 0.02022 Eigenvalues --- 0.02091 0.02147 0.02159 0.02229 0.02251 Eigenvalues --- 0.02321 0.02370 0.02617 0.02665 0.02718 Eigenvalues --- 0.03046 0.03203 0.03486 0.03979 0.04121 Eigenvalues --- 0.04646 0.04747 0.04900 0.05153 0.05210 Eigenvalues --- 0.05381 0.05562 0.06094 0.06554 0.06840 Eigenvalues --- 0.07319 0.07704 0.08260 0.08908 0.10063 Eigenvalues --- 0.10818 0.11814 0.12470 0.13072 0.13719 Eigenvalues --- 0.13859 0.14235 0.14538 0.14611 0.14760 Eigenvalues --- 0.14842 0.15604 0.15691 0.15891 0.15999 Eigenvalues --- 0.16148 0.17297 0.17689 0.17954 0.19332 Eigenvalues --- 0.19540 0.20205 0.20640 0.20981 0.21427 Eigenvalues --- 0.21876 0.22261 0.22517 0.22641 0.23068 Eigenvalues --- 0.23475 0.24191 0.25112 0.25606 0.26062 Eigenvalues --- 0.26584 0.27655 0.28352 0.29394 0.29796 Eigenvalues --- 0.30339 0.30849 0.31855 0.32603 0.33011 Eigenvalues --- 0.33466 0.33816 0.34369 0.34619 0.34881 Eigenvalues --- 0.35107 0.35260 0.35330 0.35470 0.35514 Eigenvalues --- 0.35657 0.35756 0.35863 0.36215 0.36520 Eigenvalues --- 0.36770 0.37268 0.37707 0.38094 0.39004 Eigenvalues --- 0.40303 0.41001 0.41444 0.42031 0.42835 Eigenvalues --- 0.43225 0.44329 0.44632 0.45241 0.45908 Eigenvalues --- 0.47424 0.47746 0.48417 0.48999 0.49303 Eigenvalues --- 0.50458 0.50550 0.51171 0.52704 0.58047 Eigenvalues --- 0.59623 0.63089 1.25404 Eigenvalue 1 is 1.78D-08 Eigenvector: D6 D5 D7 D13 D75 1 0.35657 0.34115 0.30466 0.18668 0.16016 D14 D113 D43 D49 D51 1 0.14360 0.14196 -0.13550 0.11885 0.11716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 252 251 250 249 248 RFO step: Lambda=-6.56307564D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.03104 0.00510 0.28413 0.45753 0.28427 Iteration 1 RMS(Cart)= 0.00002479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24658 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55989 R4 2.54142 0.00000 0.00000 0.00000 0.00000 2.54142 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 -0.00001 1.84107 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46220 R14 2.60716 0.00000 -0.00001 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 -0.00001 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00001 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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0.00001 1.86068 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 0.00001 0.00000 1.95450 A16 1.90068 0.00000 0.00000 0.00000 -0.00001 1.90068 A17 1.86024 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00001 0.00000 1.93133 A19 1.91787 0.00000 0.00000 -0.00001 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 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0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.194813D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992915 7.927612 6.677172 2 9 0 -2.007162 10.812327 2.835659 3 9 0 2.411872 9.469641 -0.000235 4 8 0 1.072962 8.393452 4.471034 5 7 0 1.117282 11.169568 5.084515 6 7 0 2.151583 10.906400 5.915070 7 7 0 2.699973 12.550456 4.462600 8 7 0 -0.511371 7.358202 6.486195 9 7 0 3.789805 4.282035 11.978682 10 6 0 3.071512 11.759013 5.503589 11 6 0 1.464405 12.145037 4.227302 12 6 0 -0.104912 10.396120 5.145247 13 6 0 -0.064521 9.169017 4.193346 14 6 0 -1.365213 8.319401 4.372105 15 6 0 -1.373729 7.104186 3.433493 16 6 0 -1.499370 7.859270 5.800303 17 6 0 -2.209260 7.235627 8.040489 18 6 0 -0.890932 7.007117 7.765297 19 6 0 2.997888 4.744375 11.268491 20 6 0 0.109716 6.429042 8.681385 21 6 0 -0.108383 6.398508 10.064204 22 6 0 0.832836 5.843688 10.916360 23 6 0 2.017551 5.316290 10.389653 24 6 0 2.251342 5.349069 9.010574 25 6 0 1.300662 5.902713 8.167355 26 6 0 0.062354 9.652417 2.751276 27 6 0 1.187874 9.325549 1.997027 28 6 0 1.313119 9.799810 0.701466 29 6 0 0.352764 10.600392 0.105758 30 6 0 -0.775770 10.932657 0.846844 31 6 0 -0.899400 10.457778 2.141261 32 1 0 4.042500 11.816279 5.974874 33 1 0 0.795148 12.524402 3.468611 34 1 0 0.904858 7.946701 5.320343 35 1 0 -2.219842 8.956959 4.135789 36 1 0 -2.757775 7.021985 8.945701 37 1 0 -1.011581 6.825604 10.485801 38 1 0 0.658239 5.825516 11.985913 39 1 0 3.170088 4.940612 8.605500 40 1 0 1.475507 5.924416 7.098206 41 1 0 1.961223 8.705566 2.430024 42 1 0 0.485257 10.953967 -0.909460 43 1 0 -1.559121 11.555929 0.432574 44 1 0 -0.946187 11.045202 4.900586 45 1 0 -0.210403 10.061396 6.177536 46 1 0 -0.494503 6.482340 3.614605 47 1 0 -2.270292 6.502769 3.599921 48 1 0 -1.365041 7.426594 2.389919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904132 0.000000 3 F 8.727963 5.419683 0.000000 4 O 4.649237 4.244123 4.789897 0.000000 5 N 5.471797 3.866151 5.515469 2.843439 0.000000 6 N 5.993315 5.175595 6.092853 3.092502 1.352353 7 N 7.660548 5.274955 5.430592 4.464071 2.190557 8 N 2.553186 5.243547 7.421408 2.764548 4.375355 9 N 9.348878 12.642959 13.126477 8.980521 10.104951 10 C 7.268714 5.814379 5.997369 4.048133 2.083767 11 C 6.607287 3.970462 5.091907 3.779819 1.344190 12 C 4.096448 3.020924 5.802461 2.419221 1.447643 13 C 4.035588 2.884032 4.879449 1.404450 2.488583 14 C 2.848903 2.997907 5.891246 2.441304 3.846266 15 C 3.717694 3.809062 5.631753 2.953809 5.045626 16 C 1.733277 4.215153 7.178952 2.944350 4.279871 17 C 1.718019 6.318535 9.539335 4.985433 5.939660 18 C 2.539618 6.326684 8.790679 4.078109 5.342801 19 C 8.191637 11.531835 12.233386 7.951510 9.113800 20 C 3.986088 7.607028 9.482388 4.744871 6.035333 21 C 4.704325 8.679807 10.820189 6.054662 7.004469 22 C 6.078637 9.902056 11.610897 6.935502 7.902932 23 C 6.760643 10.171901 11.196231 6.737301 7.950839 24 C 6.292526 9.279635 9.909569 5.591446 7.111839 25 C 4.975506 7.966994 8.981497 4.463005 6.105514 26 C 5.265195 2.373902 3.622769 2.358790 2.976344 27 C 6.429385 3.622440 2.346910 2.646266 3.596940 28 C 7.599744 4.074829 1.344863 4.030529 4.596271 29 C 7.843520 3.614765 2.351544 4.944179 5.069168 30 C 6.923782 2.342262 3.608188 4.795845 4.647325 31 C 5.599914 1.354633 4.065334 3.685037 3.638185 32 H 8.069201 6.889195 6.623261 4.774457 3.125360 33 H 6.765705 3.344364 4.896760 4.259904 2.133187 34 H 4.127225 4.781771 5.735764 0.974254 3.238459 35 H 2.848829 2.275514 6.230755 3.357452 4.114865 36 H 2.453910 7.229297 10.618194 6.047984 6.864931 37 H 4.432354 8.683882 11.343188 6.555981 7.250929 38 H 6.777350 10.756385 12.650005 7.952339 8.740647 39 H 7.115000 9.724815 9.754265 5.780472 7.443874 40 H 4.914963 7.361384 7.989572 3.627701 5.629823 41 H 6.571678 4.511215 2.587094 2.247698 3.718853 42 H 8.877697 4.500904 2.596490 5.987600 6.031059 43 H 7.363114 2.555093 4.506519 5.765265 5.380795 44 H 4.130947 2.333200 6.146300 3.360545 2.075380 45 H 3.541899 3.867866 6.737311 2.709467 2.045846 46 H 4.208348 4.652277 5.517069 2.615868 5.169971 47 H 3.467252 4.384704 6.609547 3.938384 5.954720 48 H 4.613191 3.474795 4.914463 3.348091 5.237617 6 7 8 9 10 6 N 0.000000 7 N 2.261266 0.000000 8 N 4.472942 6.431732 0.000000 9 N 9.128711 11.227022 7.624325 0.000000 10 C 1.320052 1.359442 5.759315 9.917055 0.000000 11 C 2.203406 1.321499 5.649785 11.283536 2.088233 12 C 2.438192 3.602020 3.345489 9.962263 3.474990 13 C 3.300598 4.375964 2.955652 9.967441 4.273116 14 C 4.630459 5.868199 2.474333 10.036660 5.726755 15 C 5.748293 6.878660 3.182322 10.375301 6.761130 16 C 4.756850 6.436704 1.302942 8.885063 6.015729 17 C 6.083496 8.071509 2.305142 7.760274 7.401583 18 C 5.280591 7.384512 1.379649 6.862068 6.587625 19 C 8.206454 10.360686 6.482079 1.159855 9.079904 20 C 5.645214 7.872692 2.463320 5.387473 6.875988 21 C 6.530226 8.781304 3.726334 4.831205 7.723080 22 C 7.237613 9.493048 4.871038 3.508697 8.324712 23 C 7.161647 9.377037 5.079551 2.595300 8.154332 24 C 6.362077 8.529087 4.247551 3.509286 7.352483 25 C 5.552813 7.737944 2.868486 4.832044 6.672916 26 C 3.993362 4.276014 4.420656 11.308400 4.589990 27 C 4.333461 4.331919 5.187535 11.482183 4.665386 28 C 5.395297 4.861641 6.538600 12.796695 5.476387 29 C 6.089130 5.319231 7.208918 13.881686 6.153908 30 C 5.852948 5.269892 6.681984 13.747475 6.096698 31 C 4.873540 4.766907 5.351298 12.526105 5.363451 32 H 2.099291 2.151364 6.393249 9.637136 1.080835 33 H 3.231564 2.148732 6.123922 12.219897 3.147823 34 H 3.266166 5.015250 1.926459 8.129340 4.388815 35 H 5.106419 6.101197 3.316519 10.930770 6.141727 36 H 6.955228 8.969348 3.347916 7.718621 8.262455 37 H 6.895656 9.101017 4.065798 5.634869 8.113729 38 H 8.056090 10.295326 5.827866 3.491287 9.113221 39 H 6.623171 8.677233 4.887672 3.492295 7.491473 40 H 5.164983 7.235340 2.525468 5.645567 6.255602 41 H 4.126191 4.411383 4.937776 10.681208 4.472481 42 H 7.025177 6.026008 8.283629 14.884184 6.961610 43 H 6.651990 5.947274 7.440767 14.657188 6.870167 44 H 3.262610 3.968892 4.036978 10.875178 4.124930 45 H 2.522280 4.196035 2.737355 9.113505 3.755938 46 H 5.645017 6.909834 3.002240 9.651654 6.642891 47 H 6.656189 7.875422 3.486567 10.576392 7.732201 48 H 6.074733 6.861073 4.184843 11.331596 6.938862 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345962 1.553553 0.000000 14 C 4.760588 2.549288 1.563842 0.000000 15 C 5.839119 3.921329 2.560259 1.535516 0.000000 16 C 5.442985 2.968033 2.521217 1.506476 2.487514 17 C 7.220700 4.774874 4.810240 3.917145 4.683994 18 C 6.668077 4.355208 4.256243 3.668895 4.359706 19 C 10.329555 8.891777 8.888952 8.909410 9.277226 20 C 7.372016 5.318650 5.261208 4.931406 5.495160 21 C 8.340605 6.338538 6.491889 6.137545 6.787150 22 C 9.211372 7.410112 7.553938 7.334020 7.902599 23 C 9.214788 7.603507 7.587671 7.528124 7.942638 24 C 8.347703 6.779780 6.569696 6.589214 6.879346 25 C 7.383592 5.594594 5.322143 5.229837 5.568244 26 C 3.218316 2.512403 1.526218 2.538103 3.003537 27 C 3.605567 3.567732 2.533143 3.629267 3.682350 28 C 4.237275 4.702508 3.806444 4.778980 4.685030 29 C 4.539692 5.064350 4.351016 5.133817 5.126213 30 C 4.232700 4.383400 3.849075 4.427642 4.658916 31 C 3.575749 3.107884 2.563002 3.125108 3.625111 32 H 3.131878 4.461631 5.200909 6.636292 7.615639 33 H 1.080479 2.854960 3.538768 4.813054 5.838150 34 H 4.374227 2.655174 1.924545 2.488229 3.076034 35 H 4.872976 2.750112 2.166492 1.092115 2.154505 36 H 8.144676 5.732881 5.869262 4.953817 5.683905 37 H 8.578792 6.487846 6.781113 6.303472 7.067093 38 H 10.039038 8.262417 8.510316 8.263407 8.883005 39 H 8.601263 7.243035 6.914421 7.064475 7.216438 40 H 6.851156 5.129124 4.619235 4.608391 4.789585 41 H 3.912417 3.807798 2.725386 3.871172 3.833180 42 H 5.363181 6.108926 5.433869 6.185475 6.094086 43 H 4.887609 5.066474 4.698360 5.102217 5.371955 44 H 2.733844 1.090372 2.190341 2.808001 4.226909 45 H 3.309071 1.090316 2.180512 2.761832 4.198594 46 H 6.023193 4.220464 2.781737 2.169501 1.092031 47 H 6.795348 4.715410 3.510906 2.171541 1.092349 48 H 5.800470 4.242387 2.824844 2.173975 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734919 6.613677 5.702217 0.000000 20 C 3.596573 2.537514 1.474680 4.227619 0.000000 21 C 4.716941 3.034778 2.503550 3.719593 1.400246 22 C 5.972922 4.411630 3.775466 2.453555 2.420880 23 C 6.316456 5.202726 4.266780 1.435445 2.792174 24 C 5.538483 4.939346 3.764801 2.453807 2.421007 25 C 4.155867 3.756635 2.486854 3.720130 1.399858 26 C 3.866642 6.243147 5.748633 10.259103 6.749709 27 C 4.882229 7.240976 6.555113 10.498731 7.364293 28 C 6.137908 8.534837 7.909152 11.834605 8.745819 29 C 6.585741 8.991416 8.551430 12.880071 9.539424 30 C 5.874186 8.214101 7.955383 12.694331 9.080014 31 C 4.527780 6.848276 6.598251 11.451557 7.747402 32 H 6.811806 8.020825 7.118455 8.895247 7.198215 33 H 5.697811 7.609183 7.193387 11.234723 8.049610 34 H 2.453226 4.195539 3.175765 7.072208 3.772551 35 H 2.120048 4.267291 4.329112 9.790097 5.699091 36 H 3.489722 1.079778 2.208773 6.611393 2.940059 37 H 4.822893 2.753562 2.729220 4.584753 2.161131 38 H 6.859534 5.077139 4.648625 2.675353 3.403679 39 H 6.179930 5.875689 4.633386 2.675757 3.403977 40 H 3.778638 4.023019 2.686500 4.593627 2.150927 41 H 4.904151 7.143596 6.283682 9.740852 6.905805 42 H 7.650935 10.059228 9.629275 13.898735 10.611328 43 H 6.517773 8.773144 8.654883 13.586047 9.854585 44 H 3.356436 5.095803 4.951339 9.788073 6.059563 45 H 2.579360 3.930775 3.508950 8.030048 4.423317 46 H 2.771817 4.805859 4.202474 8.590651 5.102958 47 H 2.697425 4.501050 4.416714 9.468507 5.611697 48 H 3.440345 5.716478 5.412526 10.249804 6.538544 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407635 1.399686 0.000000 24 C 2.789222 2.426691 1.399139 0.000000 25 C 2.414385 2.789153 2.407578 1.386122 0.000000 26 C 8.005998 9.042603 8.998311 7.905017 6.702805 27 C 8.679125 9.581436 9.338024 8.132232 7.057016 28 C 10.062325 10.964745 10.698558 9.472625 8.421817 29 C 10.818463 11.820568 11.681256 10.510792 9.378488 30 C 10.293865 11.396507 11.419782 10.343421 9.121501 31 C 8.937361 10.064434 10.147880 9.122146 7.867827 32 H 7.956424 8.389998 8.114218 7.365359 6.877129 33 H 9.046811 10.005115 10.067371 9.182551 8.135139 34 H 5.091933 5.978567 5.818509 4.709407 3.527041 35 H 6.793382 8.061479 8.385749 7.534712 6.162458 36 H 2.942627 4.261968 5.272394 5.281488 4.281297 37 H 1.084400 2.133405 3.385693 3.873386 3.401968 38 H 2.146857 1.083862 2.157565 3.408463 3.872990 39 H 3.873196 3.408572 2.157005 1.083981 2.147641 40 H 3.395676 3.872705 3.390759 2.142451 1.083568 41 H 8.239326 9.026710 8.651361 7.392826 6.419446 42 H 11.896467 12.887428 12.720113 11.530005 10.419627 43 H 11.021431 12.176244 12.282878 11.252859 9.998202 44 H 6.996903 8.149246 8.469595 7.717651 6.493482 45 H 5.341662 6.429142 6.724712 6.024311 4.851530 46 H 6.461691 7.448848 7.319246 6.159583 4.928095 47 H 6.817015 7.974590 8.117499 7.145025 5.828656 48 H 7.844158 8.946310 8.938180 7.824795 6.542702 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405796 1.385311 0.000000 29 C 2.825201 2.428896 1.384948 0.000000 30 C 2.443016 2.785968 2.380742 1.390395 0.000000 31 C 1.394882 2.378962 2.720509 2.394060 1.384308 32 H 5.560166 5.493259 6.270925 7.038399 7.091771 33 H 3.049566 3.542944 3.917753 3.899526 3.446027 34 H 3.196778 3.609121 4.993467 5.876971 5.634948 35 H 2.758434 4.040135 4.998678 5.055722 4.099498 36 H 7.296794 8.316167 9.604993 10.031204 9.209407 37 H 8.304642 9.118476 10.487294 11.129050 10.480123 38 H 10.013929 10.597575 11.981762 12.807453 12.337671 39 H 8.132101 8.174887 9.462235 10.593208 10.567457 40 H 5.898373 6.137790 7.480864 8.486439 8.320472 41 H 2.146027 1.081635 2.146001 3.402899 3.867496 42 H 3.908180 3.404862 2.147677 1.083161 2.162232 43 H 3.410120 3.868862 3.377280 2.162213 1.083386 44 H 2.752552 3.992754 4.928293 4.987535 4.058883 45 H 3.461346 4.469151 5.690069 6.121614 5.430931 46 H 3.332389 3.678422 4.770689 5.476150 5.248327 47 H 4.010202 4.743023 5.666776 5.990001 5.425581 48 H 2.668769 3.205896 3.956711 4.270977 3.875668 31 32 33 34 35 31 C 0.000000 32 H 6.400350 0.000000 33 H 2.984005 4.162702 0.000000 34 H 4.434796 5.024624 4.939260 0.000000 35 H 2.823857 7.125648 4.718256 3.491065 0.000000 36 H 7.845931 8.834863 8.538054 5.235762 5.212365 37 H 9.101462 8.414215 9.218541 5.622415 6.806263 38 H 10.990963 9.136467 10.836893 6.999291 8.928255 39 H 9.422645 7.413238 9.462655 4.996008 8.072218 40 H 7.124806 6.524214 7.562847 2.752467 5.623863 41 H 3.367016 5.155018 4.125761 3.169499 4.522624 42 H 3.386795 7.796898 4.661524 6.930380 6.063015 43 H 2.135598 7.884353 3.962076 6.556524 4.572199 44 H 2.821547 5.160974 2.696448 3.633631 2.562786 45 H 4.113800 4.605199 3.796814 2.539788 3.070237 46 H 4.258966 7.389598 6.179888 2.648038 3.061399 47 H 4.432734 8.586334 6.758271 3.889263 2.512518 48 H 3.076806 7.833437 5.640713 3.743039 2.474018 36 37 38 39 40 36 H 0.000000 37 H 2.336593 0.000000 38 H 4.726900 2.457400 0.000000 39 H 6.291853 4.957326 4.303444 0.000000 40 H 4.747481 4.298086 4.956550 2.472127 0.000000 41 H 8.219333 8.790185 10.065161 7.332990 5.455515 42 H 11.095132 12.212120 13.878818 11.571657 9.507876 43 H 9.719401 11.123989 13.085639 11.529292 9.238699 44 H 5.985907 7.000279 8.945455 8.242338 6.075903 45 H 4.836307 5.447328 7.241165 6.598876 4.561199 46 H 5.816718 6.899169 8.475791 6.380846 4.040755 47 H 5.393013 7.007419 8.908414 7.556050 5.157859 48 H 6.714291 8.125849 9.936811 8.085849 5.700283 41 42 43 44 45 41 H 0.000000 42 H 4.287883 0.000000 43 H 4.950475 2.518511 0.000000 44 H 4.475557 5.984479 4.538684 0.000000 45 H 4.538511 7.176778 6.087467 1.771963 0.000000 46 H 3.518033 6.436035 6.082766 4.762087 4.411232 47 H 4.911893 6.909467 6.006020 4.907003 4.852945 48 H 3.563904 5.172221 4.573869 4.424163 4.756198 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774629 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319159 0.0729739 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4786859603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4362298185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000017 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2932 913. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000074 0.000002045 0.000000942 2 9 0.000001676 0.000001073 0.000000424 3 9 -0.000000584 -0.000001285 -0.000002112 4 8 0.000000724 -0.000000326 -0.000002049 5 7 0.000001704 -0.000000943 0.000000507 6 7 0.000003019 -0.000001663 -0.000000231 7 7 0.000003078 -0.000000773 0.000000454 8 7 0.000000470 -0.000001791 0.000002500 9 7 0.000000260 -0.000003608 -0.000002061 10 6 0.000000267 -0.000001482 -0.000002499 11 6 0.000002055 -0.000001157 0.000000633 12 6 -0.000000130 0.000000942 0.000002074 13 6 -0.000001717 0.000001883 -0.000000800 14 6 0.000000841 0.000000688 -0.000001014 15 6 -0.000002101 0.000002221 -0.000000313 16 6 -0.000001507 0.000002270 0.000001425 17 6 0.000000315 0.000001014 -0.000000090 18 6 0.000000235 0.000001340 0.000001241 19 6 -0.000001687 -0.000001258 -0.000001623 20 6 0.000000301 -0.000000940 0.000000132 21 6 -0.000000733 -0.000000820 -0.000001873 22 6 0.000001636 -0.000001144 -0.000000286 23 6 0.000001124 -0.000002457 -0.000000956 24 6 -0.000001592 -0.000001683 -0.000001276 25 6 -0.000001312 -0.000000305 -0.000000309 26 6 -0.000000092 0.000001012 -0.000001105 27 6 -0.000000780 -0.000000566 -0.000000572 28 6 -0.000001002 0.000000076 0.000003244 29 6 -0.000001464 0.000001929 -0.000000758 30 6 -0.000000295 0.000001325 0.000001431 31 6 -0.000001655 0.000000642 0.000002139 32 1 0.000001501 -0.000001954 -0.000001203 33 1 0.000002701 -0.000000285 0.000000568 34 1 -0.000000958 -0.000000420 0.000001890 35 1 0.000000150 0.000002624 0.000001077 36 1 0.000001121 0.000001449 0.000001096 37 1 0.000001088 0.000000462 0.000000232 38 1 0.000001094 -0.000001155 -0.000000503 39 1 -0.000000687 -0.000001915 -0.000001582 40 1 -0.000001128 -0.000001218 -0.000001096 41 1 -0.000001336 -0.000000444 -0.000000875 42 1 -0.000001248 0.000000814 -0.000000020 43 1 -0.000000336 0.000001885 0.000001046 44 1 0.000001516 -0.000000029 0.000000375 45 1 0.000001517 0.000000690 0.000000783 46 1 -0.000002076 0.000001013 0.000000064 47 1 -0.000002359 0.000001153 0.000000487 48 1 -0.000001691 0.000001071 0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003608 RMS 0.000001377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002646 RMS 0.000000612 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 DE= 2.32D-10 DEPred=-1.19D-10 R=-1.94D+00 Trust test=-1.94D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00196 0.00298 0.00346 0.00438 Eigenvalues --- 0.00548 0.00805 0.00844 0.00987 0.01000 Eigenvalues --- 0.01385 0.01432 0.01614 0.01683 0.01816 Eigenvalues --- 0.01864 0.01907 0.01989 0.02023 0.02092 Eigenvalues --- 0.02115 0.02136 0.02184 0.02198 0.02285 Eigenvalues --- 0.02286 0.02411 0.02650 0.02684 0.02774 Eigenvalues --- 0.02999 0.03255 0.03592 0.03854 0.04126 Eigenvalues --- 0.04664 0.04716 0.05024 0.05196 0.05259 Eigenvalues --- 0.05373 0.05573 0.06335 0.06427 0.06610 Eigenvalues --- 0.07389 0.07652 0.07995 0.08691 0.10784 Eigenvalues --- 0.11265 0.12180 0.12663 0.12835 0.13743 Eigenvalues --- 0.14070 0.14253 0.14496 0.14669 0.14718 Eigenvalues --- 0.15169 0.15574 0.15768 0.15985 0.16058 Eigenvalues --- 0.16845 0.17136 0.17812 0.18176 0.19057 Eigenvalues --- 0.19124 0.19659 0.20587 0.20955 0.21344 Eigenvalues --- 0.21907 0.22258 0.22431 0.22649 0.22895 Eigenvalues --- 0.23586 0.23725 0.24612 0.25383 0.25841 Eigenvalues --- 0.26147 0.27613 0.28177 0.29550 0.29720 Eigenvalues --- 0.30485 0.31317 0.32224 0.32759 0.33336 Eigenvalues --- 0.33487 0.34341 0.34489 0.34603 0.34718 Eigenvalues --- 0.35110 0.35263 0.35465 0.35522 0.35604 Eigenvalues --- 0.35632 0.35789 0.36219 0.36437 0.36676 Eigenvalues --- 0.36814 0.37376 0.37948 0.38539 0.39302 Eigenvalues --- 0.40113 0.40482 0.42006 0.42411 0.43021 Eigenvalues --- 0.43868 0.44573 0.44786 0.45718 0.45864 Eigenvalues --- 0.47443 0.48112 0.48712 0.49322 0.49807 Eigenvalues --- 0.50436 0.50869 0.51423 0.52991 0.58044 Eigenvalues --- 0.59487 0.63383 1.25927 Eigenvalue 1 is 2.18D-07 Eigenvector: D37 D36 D68 D31 D34 1 -0.19645 -0.19611 0.19026 -0.18313 -0.18299 D30 D33 D41 D66 D44 1 -0.18279 -0.18265 -0.17648 0.17586 -0.17556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 253 252 251 250 249 RFO step: Lambda=-1.83073972D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.00028 -0.01788 0.05823 0.59283 0.36710 Iteration 1 RMS(Cart)= 0.00003541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55989 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54142 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84107 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 -0.00001 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46220 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 -0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00001 0.00000 0.00001 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 0.00000 0.00000 -0.00001 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00001 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86068 0.00000 -0.00001 0.00000 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0.00000 0.00000 -0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.812280D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992918 7.927586 6.677145 2 9 0 -2.007175 10.812314 2.835673 3 9 0 2.411841 9.469662 -0.000267 4 8 0 1.072962 8.393438 4.471014 5 7 0 1.117305 11.169533 5.084540 6 7 0 2.151590 10.906347 5.915111 7 7 0 2.700023 12.550406 4.462659 8 7 0 -0.511368 7.358188 6.486187 9 7 0 3.789819 4.282103 11.978696 10 6 0 3.071534 11.758953 5.503647 11 6 0 1.464456 12.145000 4.227336 12 6 0 -0.104902 10.396105 5.145250 13 6 0 -0.064520 9.169010 4.193335 14 6 0 -1.365210 8.319396 4.372088 15 6 0 -1.373743 7.104194 3.433459 16 6 0 -1.499365 7.859252 5.800287 17 6 0 -2.209265 7.235609 8.040469 18 6 0 -0.890934 7.007105 7.765287 19 6 0 2.997895 4.744437 11.268508 20 6 0 0.109712 6.429040 8.681380 21 6 0 -0.108391 6.398516 10.064198 22 6 0 0.832837 5.843723 10.916361 23 6 0 2.017558 5.316330 10.389662 24 6 0 2.251349 5.349096 9.010583 25 6 0 1.300664 5.902721 8.167357 26 6 0 0.062350 9.652422 2.751268 27 6 0 1.187867 9.325564 1.997012 28 6 0 1.313098 9.799833 0.701453 29 6 0 0.352729 10.600410 0.105753 30 6 0 -0.775802 10.932662 0.846852 31 6 0 -0.899416 10.457778 2.141268 32 1 0 4.042507 11.816215 5.974957 33 1 0 0.795222 12.524377 3.468631 34 1 0 0.904867 7.946718 5.320342 35 1 0 -2.219833 8.956969 4.135792 36 1 0 -2.757776 7.021968 8.945683 37 1 0 -1.011592 6.825615 10.485786 38 1 0 0.658243 5.825563 11.985915 39 1 0 3.170103 4.940650 8.605516 40 1 0 1.475510 5.924414 7.098208 41 1 0 1.961223 8.705585 2.430000 42 1 0 0.485204 10.953981 -0.909469 43 1 0 -1.559167 11.555921 0.432587 44 1 0 -0.946165 11.045197 4.900574 45 1 0 -0.210411 10.061376 6.177535 46 1 0 -0.494522 6.482341 3.614569 47 1 0 -2.270310 6.502778 3.599877 48 1 0 -1.365046 7.426606 2.389886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904106 0.000000 3 F 8.727958 5.419684 0.000000 4 O 4.649238 4.244119 4.789907 0.000000 5 N 5.471795 3.866184 5.515491 2.843428 0.000000 6 N 5.993302 5.175626 6.092905 3.092501 1.352353 7 N 7.660548 5.275013 5.430631 4.464055 2.190558 8 N 2.553188 5.243537 7.421426 2.764555 4.375333 9 N 9.348877 12.642930 13.126506 8.980517 10.104871 10 C 7.268703 5.814421 5.997426 4.048124 2.083765 11 C 6.607293 3.970516 5.091916 3.779797 1.344191 12 C 4.096452 3.020930 5.802468 2.419222 1.447642 13 C 4.035587 2.884026 4.879452 1.404451 2.488584 14 C 2.848901 2.997887 5.891240 2.441301 3.846264 15 C 3.717687 3.809034 5.631746 2.953817 5.045629 16 C 1.733277 4.215137 7.178954 2.944348 4.279861 17 C 1.718021 6.318510 9.539342 4.985438 5.939642 18 C 2.539620 6.326666 8.790696 4.078117 5.342774 19 C 8.191635 11.531807 12.233418 7.951509 9.113722 20 C 3.986089 7.607010 9.482415 4.744881 6.035295 21 C 4.704325 8.679779 10.820211 6.054669 7.004422 22 C 6.078638 9.902025 11.610920 6.935504 7.902868 23 C 6.760644 10.171876 11.196261 6.737302 7.950771 24 C 6.292525 9.279617 9.909604 5.591449 7.111776 25 C 4.975505 7.966979 8.981529 4.463011 6.105463 26 C 5.265190 2.373901 3.622769 2.358793 2.976358 27 C 6.429382 3.622440 2.346913 2.646271 3.596947 28 C 7.599735 4.074828 1.344864 4.030533 4.596287 29 C 7.843502 3.614763 2.351547 4.944185 5.069201 30 C 6.923756 2.342258 3.608192 4.795846 4.647361 31 C 5.599893 1.354631 4.065337 3.685036 3.638215 32 H 8.069183 6.889236 6.623344 4.774457 3.125356 33 H 6.765726 3.344432 4.896733 4.259879 2.133190 34 H 4.127227 4.781758 5.735784 0.974256 3.238405 35 H 2.848818 2.275486 6.230750 3.357446 4.114857 36 H 2.453916 7.229271 10.618200 6.047987 6.864909 37 H 4.432352 8.683847 11.343201 6.555984 7.250882 38 H 6.777353 10.756350 12.650025 7.952340 8.740580 39 H 7.115000 9.724800 9.754302 5.780471 7.443805 40 H 4.914961 7.361377 7.989609 3.627709 5.629782 41 H 6.571684 4.511215 2.587097 2.247706 3.718846 42 H 8.877675 4.500902 2.596493 5.987607 6.031099 43 H 7.363081 2.555090 4.506522 5.765267 5.380842 44 H 4.130969 2.333194 6.146280 3.360539 2.075382 45 H 3.541894 3.867856 6.737327 2.709480 2.045845 46 H 4.208335 4.652254 5.517071 2.615874 5.169968 47 H 3.467249 4.384672 6.609537 3.938393 5.954725 48 H 4.613191 3.474777 4.914447 3.348096 5.237626 6 7 8 9 10 6 N 0.000000 7 N 2.261266 0.000000 8 N 4.472908 6.431705 0.000000 9 N 9.128607 11.226901 7.624314 0.000000 10 C 1.320051 1.359439 5.759280 9.916929 0.000000 11 C 2.203406 1.321499 5.649766 11.283441 2.088229 12 C 2.438194 3.602020 3.345485 9.962222 3.474989 13 C 3.300605 4.375966 2.955659 9.967429 4.273120 14 C 4.630455 5.868200 2.474345 10.036660 5.726750 15 C 5.748298 6.878667 3.182349 10.375338 6.761135 16 C 4.756831 6.436694 1.302944 8.885055 6.015710 17 C 6.083463 8.071487 2.305140 7.760272 7.401550 18 C 5.280548 7.384478 1.379647 6.862063 6.587581 19 C 8.206353 10.360572 6.482069 1.159855 9.079784 20 C 5.645157 7.872639 2.463317 5.387469 6.875926 21 C 6.530159 8.781240 3.726329 4.831205 7.723006 22 C 7.237526 9.492958 4.871031 3.508696 8.324613 23 C 7.161555 9.376939 5.079544 2.595297 8.154226 24 C 6.361992 8.528997 4.247544 3.509282 7.352385 25 C 5.552743 7.737875 2.868480 4.832039 6.672839 26 C 3.993388 4.276037 4.420665 11.308394 4.590016 27 C 4.333490 4.331933 5.187548 11.482189 4.665412 28 C 5.395338 4.861675 6.538612 12.796707 5.476433 29 C 6.089182 5.319296 7.208925 13.881692 6.153973 30 C 5.852997 5.269965 6.681983 13.747465 6.096761 31 C 4.873575 4.766960 5.351295 12.526088 5.363496 32 H 2.099288 2.151359 6.393211 9.636990 1.080834 33 H 3.231566 2.148729 6.123915 12.219816 3.147818 34 H 3.266110 5.015192 1.926469 8.129331 4.388756 35 H 5.106406 6.101198 3.316521 10.930756 6.141718 36 H 6.955188 8.969320 3.347912 7.718615 8.262414 37 H 6.895591 9.100955 4.065791 5.634871 8.113658 38 H 8.055999 10.295230 5.827859 3.491287 9.113116 39 H 6.623080 8.677132 4.887665 3.492289 7.491366 40 H 5.164926 7.235283 2.525463 5.645562 6.255538 41 H 4.126208 4.411370 4.937797 10.681225 4.472489 42 H 7.025240 6.026090 8.283635 14.884194 6.961691 43 H 6.652047 5.947368 7.440761 14.657173 6.870245 44 H 3.262613 3.968893 4.036986 10.875146 4.124929 45 H 2.522279 4.196034 2.737347 9.113468 3.755936 46 H 5.645018 6.909833 3.002262 9.651697 6.642891 47 H 6.656194 7.875431 3.486601 10.576444 7.732206 48 H 6.074746 6.861087 4.184869 11.331629 6.938875 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345959 1.553556 0.000000 14 C 4.760589 2.549289 1.563838 0.000000 15 C 5.839122 3.921335 2.560262 1.535518 0.000000 16 C 5.442981 2.968033 2.521218 1.506480 2.487522 17 C 7.220687 4.774869 4.810240 3.917148 4.684005 18 C 6.668052 4.355199 4.256246 3.668902 4.359732 19 C 10.329466 8.891737 8.888943 8.909412 9.277266 20 C 7.371977 5.318636 5.261211 4.931414 5.495193 21 C 8.340556 6.338516 6.491887 6.137548 6.787178 22 C 9.211303 7.410079 7.553931 7.334023 7.902633 23 C 9.214712 7.603474 7.587665 7.528128 7.942678 24 C 8.347632 6.779751 6.569693 6.589220 6.879387 25 C 7.383538 5.594573 5.322144 5.229844 5.568283 26 C 3.218326 2.512406 1.526217 2.538098 3.003534 27 C 3.605561 3.567732 2.533143 3.629264 3.682351 28 C 4.237283 4.702509 3.806442 4.778973 4.685023 29 C 4.539730 5.064355 4.351014 5.133804 5.126193 30 C 4.232753 4.383404 3.849070 4.427623 4.658888 31 C 3.575792 3.107887 2.562997 3.125092 3.625089 32 H 3.131873 4.461629 5.200918 6.636289 7.615650 33 H 1.080478 2.854963 3.538763 4.813061 5.838153 34 H 4.374172 2.655144 1.924540 2.488237 3.076075 35 H 4.872977 2.750100 2.166483 1.092116 2.154512 36 H 8.144661 5.732873 5.869262 4.953820 5.683918 37 H 8.578746 6.487821 6.781106 6.303471 7.067113 38 H 10.038965 8.262382 8.510308 8.263409 8.883038 39 H 8.601183 7.243003 6.914416 7.064481 7.216483 40 H 6.851111 5.129110 4.619241 4.608401 4.789625 41 H 3.912388 3.807797 2.725389 3.871175 3.833194 42 H 5.363230 6.108934 5.433869 6.185460 6.094061 43 H 4.887681 5.066483 4.698355 5.102194 5.371917 44 H 2.733844 1.090371 2.190335 2.808004 4.226909 45 H 3.309071 1.090316 2.180517 2.761828 4.198597 46 H 6.023187 4.220466 2.781737 2.169494 1.092030 47 H 6.795355 4.715417 3.510910 2.171547 1.092350 48 H 5.800479 4.242395 2.824848 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.226560 1.365992 0.000000 19 C 7.734912 6.613674 5.702212 0.000000 20 C 3.596573 2.537513 1.474679 4.227614 0.000000 21 C 4.716937 3.034777 2.503547 3.719590 1.400245 22 C 5.972918 4.411631 3.775463 2.453551 2.420877 23 C 6.316452 5.202727 4.266777 1.435442 2.792172 24 C 5.538478 4.939344 3.764797 2.453807 2.421004 25 C 4.155863 3.756633 2.486851 3.720128 1.399857 26 C 3.866643 6.243146 5.748638 10.259099 6.749716 27 C 4.882231 7.240980 6.555125 10.498741 7.364309 28 C 6.137907 8.534836 7.909161 11.834619 8.745834 29 C 6.585735 8.991408 8.551432 12.880078 9.539432 30 C 5.874173 8.214082 7.955375 12.694323 9.080010 31 C 4.527769 6.848259 6.598242 11.451542 7.747396 32 H 6.811785 8.020782 7.118403 8.895107 7.198143 33 H 5.697818 7.609186 7.193376 11.234648 8.049585 34 H 2.453228 4.195543 3.175772 7.072202 3.772558 35 H 2.120047 4.267282 4.329108 9.790084 5.699086 36 H 3.489723 1.079778 2.208768 6.611385 2.940052 37 H 4.822887 2.753560 2.729215 4.584751 2.161128 38 H 6.859531 5.077143 4.648623 2.675346 3.403678 39 H 6.179925 5.875688 4.633383 2.675758 3.403976 40 H 3.778635 4.023015 2.686498 4.593626 2.150927 41 H 4.904159 7.143610 6.283703 9.740873 6.905831 42 H 7.650927 10.059217 9.629277 13.898747 10.611337 43 H 6.517755 8.773118 8.654868 13.586034 9.854576 44 H 3.356450 5.095815 4.951345 9.788042 6.059561 45 H 2.579353 3.930763 3.508936 8.030010 4.423300 46 H 2.771815 4.805866 4.202497 8.590697 5.102991 47 H 2.697440 4.501069 4.416748 9.468561 5.611739 48 H 3.440357 5.716491 5.412550 10.249840 6.538574 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386121 0.000000 26 C 8.005998 9.042599 8.998310 7.905021 6.702812 27 C 8.679135 9.581444 9.338036 8.132249 7.057034 28 C 10.062334 10.964753 10.698572 9.472645 8.421838 29 C 10.818464 11.820568 11.681264 10.510806 9.378503 30 C 10.293852 11.396493 11.419775 10.343421 9.121503 31 C 8.937346 10.064416 10.147868 9.122140 7.867823 32 H 7.956338 8.389882 8.114096 7.365250 6.877044 33 H 9.046778 10.005061 10.067309 9.182494 8.135098 34 H 5.091933 5.978562 5.818507 4.709408 3.527048 35 H 6.793369 8.061465 8.385739 7.534707 6.162455 36 H 2.942620 4.261964 5.272389 5.281481 4.281290 37 H 1.084400 2.133407 3.385695 3.873386 3.401967 38 H 2.146858 1.083863 2.157564 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083982 2.147642 40 H 3.395675 3.872704 3.390759 2.142450 1.083569 41 H 8.239347 9.026729 8.651384 7.392852 6.419474 42 H 11.896469 12.887430 12.720125 11.530023 10.419644 43 H 11.021411 12.176224 12.282866 11.252854 9.998198 44 H 6.996894 8.149226 8.469572 7.717632 6.493471 45 H 5.341638 6.429109 6.724680 6.024284 4.851510 46 H 6.461721 7.448885 7.319290 6.159628 4.928137 47 H 6.817053 7.974636 8.117551 7.145077 5.828705 48 H 7.844183 8.946340 8.938215 7.824831 6.542737 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405793 1.385311 0.000000 29 C 2.825199 2.428898 1.384952 0.000000 30 C 2.443014 2.785970 2.380745 1.390396 0.000000 31 C 1.394881 2.378964 2.720510 2.394061 1.384308 32 H 5.560199 5.493301 6.270990 7.038480 7.091843 33 H 3.049563 3.542914 3.917730 3.899539 3.446071 34 H 3.196780 3.609132 4.993478 5.876979 5.634947 35 H 2.758428 4.040132 4.998671 5.055709 4.099478 36 H 7.296793 8.316170 9.604992 10.031194 9.209388 37 H 8.304635 9.118479 10.487294 11.129041 10.480100 38 H 10.013923 10.597580 11.981767 12.807449 12.337653 39 H 8.132105 8.174904 9.462258 10.593226 10.567462 40 H 5.898386 6.137814 7.480890 8.486460 8.320482 41 H 2.146027 1.081634 2.146000 3.402901 3.867498 42 H 3.908179 3.404866 2.147682 1.083162 2.162234 43 H 3.410119 3.868865 3.377283 2.162214 1.083387 44 H 2.752533 3.992731 4.928267 4.987511 4.058861 45 H 3.461351 4.469158 5.690076 6.121619 5.430930 46 H 3.332388 3.678429 4.770690 5.476140 5.248308 47 H 4.010199 4.743025 5.666766 5.989976 5.425548 48 H 2.668767 3.205894 3.956699 4.270954 3.875641 31 32 33 34 35 31 C 0.000000 32 H 6.400400 0.000000 33 H 2.984044 4.162694 0.000000 34 H 4.434791 5.024571 4.939213 0.000000 35 H 2.823838 7.125638 4.718269 3.491063 0.000000 36 H 7.845914 8.834811 8.538056 5.235763 5.212357 37 H 9.101439 8.414131 9.218511 5.622410 6.806243 38 H 10.990942 9.136344 10.836835 6.999284 8.928239 39 H 9.422642 7.413118 9.462587 4.996009 8.072215 40 H 7.124810 6.524146 7.562812 2.752481 5.623866 41 H 3.367016 5.155045 4.125711 3.169519 4.522627 42 H 3.386796 7.796998 4.661547 6.930390 6.062999 43 H 2.135598 7.884439 3.962148 6.556521 4.572172 44 H 2.821527 5.160970 2.696453 3.633607 2.562776 45 H 4.113796 4.605195 3.796819 2.539765 3.070212 46 H 4.258950 7.389606 6.179881 2.648084 3.061398 47 H 4.432710 8.586342 6.758281 3.889307 2.512530 48 H 3.076789 7.833456 5.640720 3.743073 2.474038 36 37 38 39 40 36 H 0.000000 37 H 2.336585 0.000000 38 H 4.726900 2.457405 0.000000 39 H 6.291848 4.957326 4.303442 0.000000 40 H 4.747473 4.298084 4.956549 2.472127 0.000000 41 H 8.219346 8.790200 10.065178 7.333016 5.455547 42 H 11.095120 12.212111 13.878817 11.571680 9.507899 43 H 9.719372 11.123959 13.085614 11.529292 9.238704 44 H 5.985919 7.000268 8.945433 8.242315 6.075897 45 H 4.836291 5.447299 7.241129 6.598848 4.561186 46 H 5.816726 6.899190 8.475828 6.380896 4.040798 47 H 5.393035 7.007449 8.908461 7.556107 5.157906 48 H 6.714306 8.125868 9.936841 8.085889 5.700319 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518512 0.000000 44 H 4.475536 5.984458 4.538669 0.000000 45 H 4.538523 7.176786 6.087466 1.771967 0.000000 46 H 3.518053 6.436020 6.082737 4.762084 4.411236 47 H 4.911908 6.909433 6.005972 4.907010 4.852949 48 H 3.563911 5.172190 4.573833 4.424163 4.756204 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319158 0.0729743 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4792356108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4367795257 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000028 -0.000007 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3668 3569. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3042 2472. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000985 0.000001644 0.000002268 2 9 0.000000468 0.000001568 0.000001473 3 9 -0.000001086 -0.000000490 -0.000000768 4 8 -0.000000056 -0.000000484 -0.000000343 5 7 0.000001404 -0.000000121 -0.000001031 6 7 0.000001841 -0.000001511 -0.000000592 7 7 0.000002296 -0.000000735 -0.000001439 8 7 -0.000000371 0.000000487 -0.000000506 9 7 -0.000000154 -0.000003021 -0.000001897 10 6 0.000001974 -0.000001571 0.000000413 11 6 0.000001433 -0.000000786 0.000000674 12 6 0.000000061 -0.000000597 0.000000448 13 6 0.000000547 0.000001991 0.000000193 14 6 -0.000001372 0.000000307 0.000001045 15 6 -0.000001015 0.000002013 0.000000868 16 6 -0.000000512 0.000001477 0.000000452 17 6 -0.000000398 0.000001281 0.000000172 18 6 -0.000000206 0.000000806 0.000000200 19 6 0.000000537 -0.000003142 -0.000001195 20 6 -0.000000039 0.000000203 -0.000000613 21 6 0.000000298 0.000000026 -0.000000139 22 6 0.000000564 -0.000001787 -0.000000177 23 6 -0.000000664 -0.000001137 -0.000001686 24 6 -0.000000274 -0.000001731 -0.000001006 25 6 -0.000000726 -0.000001263 -0.000000941 26 6 -0.000000870 0.000000720 0.000001238 27 6 -0.000000315 0.000000306 -0.000001624 28 6 -0.000002702 0.000000407 -0.000000168 29 6 -0.000001018 0.000000591 0.000001128 30 6 0.000000735 0.000001193 -0.000000318 31 6 -0.000000605 0.000001125 0.000000083 32 1 0.000002724 -0.000002491 -0.000001091 33 1 0.000002099 -0.000000553 0.000000880 34 1 -0.000000034 -0.000001011 0.000000064 35 1 -0.000000097 0.000001524 0.000000759 36 1 0.000000260 0.000001412 0.000001020 37 1 0.000001097 0.000000054 0.000000431 38 1 0.000000831 -0.000001095 -0.000000668 39 1 -0.000001212 -0.000002169 -0.000001592 40 1 -0.000001117 -0.000000901 -0.000000837 41 1 -0.000000924 -0.000001029 -0.000000409 42 1 -0.000000968 0.000000800 0.000000616 43 1 0.000000231 0.000001909 0.000001425 44 1 0.000001329 0.000000907 0.000001377 45 1 0.000001164 0.000000765 0.000000415 46 1 -0.000001934 0.000000438 -0.000000172 47 1 -0.000002208 0.000001846 0.000000841 48 1 -0.000002001 0.000001825 0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003142 RMS 0.000001183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001245 RMS 0.000000310 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 DE= -3.23D-10 DEPred=-2.81D-10 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00191 0.00328 0.00453 0.00502 Eigenvalues --- 0.00555 0.00794 0.00897 0.01100 0.01318 Eigenvalues --- 0.01372 0.01472 0.01605 0.01696 0.01851 Eigenvalues --- 0.01903 0.01932 0.01940 0.02009 0.02045 Eigenvalues --- 0.02149 0.02162 0.02190 0.02252 0.02286 Eigenvalues --- 0.02312 0.02350 0.02542 0.02740 0.02854 Eigenvalues --- 0.03094 0.03267 0.03743 0.03996 0.04425 Eigenvalues --- 0.04512 0.04782 0.05079 0.05195 0.05329 Eigenvalues --- 0.05400 0.05603 0.06284 0.06644 0.06779 Eigenvalues --- 0.07370 0.07832 0.08322 0.08902 0.10157 Eigenvalues --- 0.11299 0.12410 0.12850 0.13001 0.13595 Eigenvalues --- 0.14036 0.14268 0.14516 0.14593 0.14671 Eigenvalues --- 0.15393 0.15584 0.15798 0.15948 0.16038 Eigenvalues --- 0.16992 0.17269 0.17922 0.17955 0.19084 Eigenvalues --- 0.19572 0.20488 0.20731 0.21017 0.21399 Eigenvalues --- 0.21920 0.22338 0.22422 0.22543 0.22963 Eigenvalues --- 0.23403 0.24297 0.25118 0.25649 0.26378 Eigenvalues --- 0.26922 0.27654 0.28153 0.29520 0.29727 Eigenvalues --- 0.30032 0.30842 0.32248 0.32838 0.33150 Eigenvalues --- 0.33349 0.34301 0.34536 0.34634 0.34917 Eigenvalues --- 0.35184 0.35287 0.35363 0.35481 0.35525 Eigenvalues --- 0.35628 0.35797 0.36138 0.36277 0.36745 Eigenvalues --- 0.37130 0.37520 0.38308 0.38993 0.39557 Eigenvalues --- 0.40422 0.40810 0.42161 0.42383 0.43065 Eigenvalues --- 0.43550 0.44801 0.45086 0.45415 0.45959 Eigenvalues --- 0.47196 0.47884 0.48882 0.49053 0.50091 Eigenvalues --- 0.50095 0.51197 0.52073 0.52732 0.58139 Eigenvalues --- 0.60054 0.63377 1.25570 Eigenvalue 1 is 3.46D-06 Eigenvector: D49 D68 D66 D48 D53 1 -0.23939 0.22971 0.22318 -0.21060 -0.20526 D64 D73 D51 D67 D52 1 0.19425 -0.19193 -0.18901 0.17815 -0.17647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 254 253 252 251 250 RFO step: Lambda=-5.38637790D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.25569 0.11274 0.19866 0.01173 0.42117 Iteration 1 RMS(Cart)= 0.00005669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00001 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 -0.00001 3.24658 R3 2.55988 0.00000 0.00000 -0.00001 -0.00001 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54142 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84107 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 -0.00001 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49453 R11 2.56897 0.00000 0.00000 0.00000 0.00001 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93580 0.00000 0.00000 -0.00001 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00001 0.00001 2.95524 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 -0.00001 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 -0.00001 0.00000 2.64607 R34 2.64535 0.00000 0.00000 -0.00001 0.00000 2.64534 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00001 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 -0.00001 -0.00001 2.11293 A5 2.25557 0.00000 0.00000 0.00001 0.00001 2.25558 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95768 0.00000 0.00000 0.00000 -0.00001 1.95767 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00894 A10 2.12276 0.00000 0.00000 0.00000 0.00001 2.12277 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 -0.00001 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 -0.00001 -0.00001 1.86024 A18 1.93132 0.00000 0.00000 0.00000 0.00001 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89711 0.00000 0.00000 0.00001 0.00001 1.89711 A21 1.91356 0.00000 0.00000 -0.00001 -0.00001 1.91355 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00001 0.00001 1.86963 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90808 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90224 0.00000 0.00000 0.00000 -0.00001 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00001 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 -0.00001 1.92876 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14635 0.00000 0.00000 -0.00001 0.00000 2.14635 A41 2.15197 0.00000 0.00000 0.00000 0.00000 2.15197 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 -0.00001 2.10974 A44 2.24727 0.00000 0.00000 0.00001 0.00001 2.24728 A45 1.99295 0.00000 0.00000 0.00001 0.00001 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 -0.00001 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09845 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 -0.00001 -0.00001 2.13975 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14149 0.00000 0.00000 0.00001 0.00000 3.14149 A85 3.14191 0.00000 0.00000 -0.00001 -0.00001 3.14190 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12763 0.00000 -0.00001 -0.00001 -0.00002 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11308 0.00000 0.00000 0.00001 0.00001 -3.11307 D5 1.26404 0.00000 0.00001 0.00001 0.00002 1.26406 D6 -0.84943 0.00000 0.00001 0.00002 0.00002 -0.84940 D7 -2.95045 0.00000 0.00001 0.00001 0.00002 -2.95043 D8 0.00509 0.00000 0.00000 0.00001 0.00001 0.00510 D9 3.08664 0.00000 0.00000 0.00002 0.00002 3.08666 D10 -0.00610 0.00000 0.00000 -0.00001 -0.00001 -0.00611 D11 -3.14019 0.00000 -0.00001 0.00001 0.00000 -3.14019 D12 -3.08129 0.00000 0.00000 -0.00002 -0.00002 -3.08131 D13 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0.00001 3.07460 D32 -1.09229 0.00000 0.00001 0.00001 0.00002 -1.09227 D33 3.07657 0.00000 0.00001 0.00001 0.00003 3.07660 D34 -1.08446 0.00000 0.00002 0.00000 0.00002 -1.08444 D35 1.03185 0.00000 0.00001 0.00001 0.00002 1.03187 D36 -1.11145 0.00000 0.00001 0.00002 0.00004 -1.11142 D37 1.01070 0.00000 0.00002 0.00001 0.00003 1.01073 D38 3.12701 0.00000 0.00001 0.00002 0.00003 3.12704 D39 -1.04223 0.00000 0.00001 -0.00001 0.00000 -1.04223 D40 1.08956 0.00000 0.00001 -0.00001 0.00000 1.08955 D41 -3.13051 0.00000 0.00001 -0.00001 0.00000 -3.13051 D42 3.12836 0.00000 0.00001 0.00000 0.00001 3.12837 D43 -1.02304 0.00000 0.00001 0.00000 0.00001 -1.02303 D44 1.04008 0.00000 0.00001 0.00000 0.00002 1.04009 D45 1.02380 0.00000 0.00001 0.00000 0.00001 1.02380 D46 -3.12760 0.00000 0.00001 0.00000 0.00001 -3.12759 D47 -1.06448 0.00000 0.00001 0.00000 0.00001 -1.06447 D48 -0.02884 0.00000 0.00000 0.00003 0.00003 -0.02881 D49 -3.13851 0.00000 0.00000 0.00003 0.00003 -3.13848 D50 2.04341 0.00000 0.00000 0.00002 0.00002 2.04343 D51 -1.06627 0.00000 0.00000 0.00002 0.00003 -1.06624 D52 -2.13107 0.00000 0.00000 0.00002 0.00003 -2.13105 D53 1.04244 0.00000 0.00000 0.00003 0.00003 1.04247 D54 1.00701 0.00000 -0.00001 0.00000 0.00000 1.00701 D55 3.10349 0.00000 0.00000 0.00000 0.00000 3.10349 D56 -1.08916 0.00000 -0.00001 0.00000 -0.00001 -1.08917 D57 -1.13158 0.00000 0.00000 0.00001 0.00000 -1.13158 D58 0.96490 0.00000 0.00000 0.00001 0.00000 0.96490 D59 3.05543 0.00000 -0.00001 0.00000 0.00000 3.05543 D60 3.08498 0.00000 -0.00001 0.00001 0.00000 3.08498 D61 -1.10173 0.00000 -0.00001 0.00001 0.00000 -1.10173 D62 0.98880 0.00000 -0.00001 0.00000 -0.00001 0.98880 D63 2.36970 0.00000 -0.00001 -0.00001 -0.00003 2.36967 D64 -0.78747 0.00000 -0.00002 -0.00002 -0.00004 -0.78751 D65 -1.76456 0.00000 -0.00001 -0.00002 -0.00003 -1.76459 D66 1.36146 0.00000 -0.00002 -0.00003 -0.00004 1.36142 D67 0.30967 0.00000 -0.00001 -0.00002 -0.00003 0.30964 D68 -2.84749 0.00000 -0.00002 -0.00003 -0.00005 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00001 0.00001 3.13765 D71 3.10444 0.00000 0.00000 -0.00001 -0.00001 3.10443 D72 -0.02646 0.00000 0.00000 0.00001 0.00001 -0.02645 D73 2.83198 0.00000 0.00000 0.00005 0.00005 2.83204 D74 -0.30740 0.00000 0.00000 0.00004 0.00004 -0.30736 D75 -0.32080 0.00000 0.00000 0.00004 0.00003 -0.32076 D76 2.82301 0.00000 0.00000 0.00002 0.00002 2.82303 D77 3.13258 0.00000 -0.00001 -0.00001 -0.00002 3.13256 D78 -0.02757 0.00000 0.00000 -0.00002 -0.00002 -0.02758 D79 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11182 0.00000 0.00000 0.00000 0.00000 3.11182 D81 -3.13621 0.00000 0.00000 0.00003 0.00003 -3.13619 D82 -0.00112 0.00000 0.00000 0.00000 0.00001 -0.00112 D83 0.00755 0.00000 0.00000 0.00001 0.00001 0.00756 D84 -3.14054 0.00000 0.00000 -0.00001 -0.00001 -3.14055 D85 0.00727 0.00000 0.00000 -0.00001 -0.00001 0.00726 D86 3.13920 0.00000 0.00000 -0.00001 -0.00001 3.13920 D87 -3.11602 0.00000 0.00000 -0.00001 -0.00001 -3.11602 D88 0.01591 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D90 0.00042 0.00000 0.00000 0.00001 0.00001 0.00042 D91 0.00604 0.00000 0.00000 0.00000 0.00000 0.00604 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D94 0.00315 0.00000 0.00000 0.00001 0.00001 0.00316 D95 -0.00402 0.00000 0.00000 0.00001 0.00000 -0.00402 D96 3.14072 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00003 D98 -3.13509 0.00000 0.00000 0.00000 0.00001 -3.13508 D99 3.13841 0.00000 0.00000 -0.00001 -0.00001 3.13840 D100 0.00334 0.00000 0.00000 0.00001 0.00001 0.00335 D101 -3.10965 0.00000 0.00000 0.00001 0.00001 -3.10963 D102 0.02717 0.00000 0.00001 0.00001 0.00002 0.02719 D103 0.00174 0.00000 0.00000 0.00001 0.00001 0.00175 D104 3.13856 0.00000 0.00000 0.00001 0.00001 3.13858 D105 -0.02216 0.00000 0.00000 -0.00001 -0.00002 -0.02218 D106 3.10871 0.00000 -0.00001 0.00000 -0.00001 3.10870 D107 -3.13279 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00192 0.00000 -0.00001 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00000 0.00001 0.00001 3.13919 D110 -0.00043 0.00000 0.00000 -0.00001 0.00000 -0.00043 D111 0.00240 0.00000 0.00000 0.00001 0.00001 0.00241 D112 -3.13721 0.00000 0.00000 -0.00001 -0.00001 -3.13722 D113 -3.14043 0.00000 0.00000 -0.00002 -0.00002 -3.14045 D114 0.00061 0.00000 0.00000 -0.00001 -0.00001 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 -0.00001 -0.00083 D116 3.14021 0.00000 -0.00001 0.00001 0.00001 3.14022 D117 0.00068 0.00000 0.00000 0.00001 0.00001 0.00070 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00071 0.00000 0.00000 -0.00001 -0.00001 0.00070 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13979 0.00000 0.00001 -0.00001 -0.00001 -3.13980 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-8.907206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992890 7.927642 6.677175 2 9 0 -2.007160 10.812318 2.835676 3 9 0 2.411825 9.469612 -0.000283 4 8 0 1.072985 8.393481 4.471046 5 7 0 1.117291 11.169582 5.084488 6 7 0 2.151590 10.906427 5.915055 7 7 0 2.699966 12.550492 4.462590 8 7 0 -0.511345 7.358207 6.486213 9 7 0 3.789768 4.281955 11.978675 10 6 0 3.071508 11.759055 5.503583 11 6 0 1.464412 12.145048 4.227275 12 6 0 -0.104904 10.396133 5.145233 13 6 0 -0.064506 9.169028 4.193339 14 6 0 -1.365186 8.319394 4.372105 15 6 0 -1.373689 7.104175 3.433503 16 6 0 -1.499338 7.859280 5.800313 17 6 0 -2.209247 7.235660 8.040498 18 6 0 -0.890919 7.007139 7.765314 19 6 0 2.997849 4.744313 11.268499 20 6 0 0.109714 6.429050 8.681402 21 6 0 -0.108404 6.398475 10.064214 22 6 0 0.832807 5.843642 10.916368 23 6 0 2.017526 5.316248 10.389663 24 6 0 2.251330 5.349062 9.010588 25 6 0 1.300665 5.902741 8.167375 26 6 0 0.062360 9.652419 2.751267 27 6 0 1.187867 9.325543 1.997006 28 6 0 1.313098 9.799807 0.701448 29 6 0 0.352734 10.600392 0.105749 30 6 0 -0.775795 10.932651 0.846848 31 6 0 -0.899406 10.457777 2.141270 32 1 0 4.042487 11.816346 5.974881 33 1 0 0.795162 12.524400 3.468575 34 1 0 0.904887 7.946759 5.320372 35 1 0 -2.219824 8.956942 4.135788 36 1 0 -2.757767 7.022027 8.945710 37 1 0 -1.011604 6.825566 10.485813 38 1 0 0.658201 5.825448 11.985919 39 1 0 3.170080 4.940614 8.605515 40 1 0 1.475520 5.924465 7.098228 41 1 0 1.961214 8.705551 2.429988 42 1 0 0.485205 10.953956 -0.909477 43 1 0 -1.559159 11.555910 0.432579 44 1 0 -0.946187 11.045204 4.900567 45 1 0 -0.210376 10.061413 6.177526 46 1 0 -0.494460 6.482340 3.614624 47 1 0 -2.270249 6.502747 3.599928 48 1 0 -1.364998 7.426573 2.389926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904094 0.000000 3 F 8.727947 5.419682 0.000000 4 O 4.649231 4.244114 4.789920 0.000000 5 N 5.471784 3.866133 5.515489 2.843416 0.000000 6 N 5.993301 5.175580 6.092896 3.092482 1.352355 7 N 7.660531 5.274953 5.430662 4.464065 2.190555 8 N 2.553192 5.243545 7.421427 2.764560 4.375370 9 N 9.348871 12.642960 13.126536 8.980537 10.105017 10 C 7.268697 5.814370 5.997439 4.048124 2.083766 11 C 6.607274 3.970457 5.091935 3.779801 1.344188 12 C 4.096432 3.020901 5.802474 2.419207 1.447644 13 C 4.035581 2.884017 4.879450 1.404450 2.488575 14 C 2.848900 2.997902 5.891231 2.441303 3.846266 15 C 3.717703 3.809069 5.631723 2.953815 5.045619 16 C 1.733279 4.215139 7.178947 2.944345 4.279866 17 C 1.718018 6.318504 9.539340 4.985438 5.939663 18 C 2.539617 6.326666 8.790699 4.078120 5.342814 19 C 8.191629 11.531838 12.233451 7.951534 9.113867 20 C 3.986083 7.607017 9.482426 4.744890 6.035367 21 C 4.704321 8.679806 10.820237 6.054689 7.004531 22 C 6.078632 9.902057 11.610953 6.935527 7.902999 23 C 6.760637 10.171902 11.196289 6.737325 7.950901 24 C 6.292514 9.279625 9.909616 5.591460 7.111875 25 C 4.975494 7.966974 8.981530 4.463012 6.105525 26 C 5.265183 2.373900 3.622766 2.358798 2.976338 27 C 6.429372 3.622439 2.346912 2.646282 3.596944 28 C 7.599726 4.074827 1.344863 4.030543 4.596267 29 C 7.843496 3.614763 2.351545 4.944192 5.069159 30 C 6.923749 2.342259 3.608190 4.795851 4.647312 31 C 5.599883 1.354628 4.065338 3.685037 3.638168 32 H 8.069186 6.889187 6.623353 4.774459 3.125360 33 H 6.765695 3.344367 4.896765 4.259885 2.133183 34 H 4.127220 4.781753 5.735792 0.974255 3.238417 35 H 2.848814 2.275508 6.230737 3.357451 4.114869 36 H 2.453910 7.229262 10.618199 6.047989 6.864935 37 H 4.432357 8.683889 11.343239 6.556012 7.250999 38 H 6.777348 10.756392 12.650066 7.952368 8.740726 39 H 7.114986 9.724801 9.754308 5.780478 7.443898 40 H 4.914946 7.361353 7.989593 3.627693 5.629808 41 H 6.571672 4.511212 2.587095 2.247722 3.718874 42 H 8.877669 4.500901 2.596494 5.987616 6.031057 43 H 7.363076 2.555095 4.506520 5.765271 5.380789 44 H 4.130923 2.333168 6.146305 3.360533 2.075389 45 H 3.541894 3.867849 6.737321 2.709444 2.045842 46 H 4.208356 4.652282 5.517050 2.615875 5.169959 47 H 3.467273 4.384712 6.609511 3.938393 5.954721 48 H 4.613199 3.474814 4.914418 3.348095 5.237609 6 7 8 9 10 6 N 0.000000 7 N 2.261265 0.000000 8 N 4.472952 6.431748 0.000000 9 N 9.128787 11.227106 7.624306 0.000000 10 C 1.320050 1.359442 5.759327 9.917144 0.000000 11 C 2.203405 1.321496 5.649802 11.283604 2.088231 12 C 2.438193 3.602022 3.345506 9.962307 3.474991 13 C 3.300597 4.375969 2.955674 9.967465 4.273120 14 C 4.630459 5.868207 2.474343 10.036651 5.726759 15 C 5.748288 6.878667 3.182328 10.375268 6.761133 16 C 4.756842 6.436702 1.302943 8.885046 6.015723 17 C 6.083497 8.071508 2.305145 7.760271 7.401582 18 C 5.280602 7.384524 1.379646 6.862061 6.587636 19 C 8.206532 10.360770 6.482063 1.159854 9.079993 20 C 5.645250 7.872727 2.463311 5.387469 6.876024 21 C 6.530293 8.781369 3.726330 4.831208 7.723147 22 C 7.237687 9.493122 4.871029 3.508701 8.324790 23 C 7.161717 9.377111 5.079538 2.595297 8.154411 24 C 6.362121 8.529135 4.247530 3.509280 7.352536 25 C 5.552828 7.737963 2.868461 4.832038 6.672937 26 C 3.993366 4.276029 4.420675 11.308427 4.590004 27 C 4.333481 4.331957 5.187553 11.482220 4.665422 28 C 5.395310 4.861673 6.538616 12.796735 5.476419 29 C 6.089135 5.319253 7.208933 13.881723 6.153929 30 C 5.852947 5.269907 6.681992 13.747498 6.096709 31 C 4.873531 4.766913 5.351304 12.526119 5.363453 32 H 2.099291 2.151361 6.393265 9.637243 1.080835 33 H 3.231562 2.148727 6.123940 12.219958 3.147819 34 H 3.266121 5.015222 1.926471 8.129350 4.388782 35 H 5.106421 6.101208 3.316527 10.930763 6.141733 36 H 6.955230 8.969345 3.347918 7.718620 8.262453 37 H 6.895728 9.101085 4.065805 5.634871 8.113799 38 H 8.056175 10.295412 5.827860 3.491294 9.113310 39 H 6.623204 8.677274 4.887646 3.492285 7.491517 40 H 5.164970 7.235336 2.525433 5.645560 6.255598 41 H 4.126231 4.411440 4.937797 10.681256 4.472541 42 H 7.025192 6.026044 8.283644 14.884227 6.961644 43 H 6.651994 5.947296 7.440773 14.657209 6.870184 44 H 3.262616 3.968898 4.036992 10.875221 4.124934 45 H 2.522265 4.196023 2.737369 9.113540 3.755922 46 H 5.645007 6.909839 3.002241 9.651614 6.642892 47 H 6.656190 7.875433 3.486574 10.576347 7.732208 48 H 6.074727 6.861080 4.184850 11.331565 6.938865 11 12 13 14 15 11 C 0.000000 12 C 2.522718 0.000000 13 C 3.345958 1.553551 0.000000 14 C 4.760592 2.549291 1.563843 0.000000 15 C 5.839118 3.921330 2.560260 1.535514 0.000000 16 C 5.442984 2.968030 2.521220 1.506479 2.487522 17 C 7.220702 4.774873 4.810245 3.917145 4.684000 18 C 6.668089 4.355217 4.256257 3.668897 4.359710 19 C 10.329624 8.891823 8.888982 8.909406 9.277201 20 C 7.372048 5.318675 5.261230 4.931406 5.495155 21 C 8.340666 6.338584 6.491923 6.137550 6.787141 22 C 9.211439 7.410160 7.553971 7.334023 7.902584 23 C 9.214851 7.603550 7.587700 7.528122 7.942618 24 C 8.347739 6.779803 6.569713 6.589202 6.879322 25 C 7.383604 5.594599 5.322150 5.229823 5.568228 26 C 3.218315 2.512402 1.526215 2.538102 3.003536 27 C 3.605578 3.567738 2.533143 3.629258 3.682332 28 C 4.237277 4.702506 3.806439 4.778970 4.685016 29 C 4.539688 5.064342 4.351010 5.133810 5.126209 30 C 4.232697 4.383385 3.849065 4.427634 4.658916 31 C 3.575743 3.107865 2.562990 3.125102 3.625115 32 H 3.131875 4.461633 5.200920 6.636301 7.615650 33 H 1.080476 2.854964 3.538761 4.813060 5.838149 34 H 4.374193 2.655142 1.924543 2.488232 3.076058 35 H 4.872985 2.750116 2.166492 1.092117 2.154505 36 H 8.144678 5.732879 5.869268 4.953817 5.683911 37 H 8.578861 6.487900 6.781153 6.303488 7.067093 38 H 10.039117 8.262474 8.510354 8.263414 8.882991 39 H 8.601288 7.243048 6.914429 7.064456 7.216408 40 H 6.851142 5.129107 4.619226 4.608366 4.789564 41 H 3.912441 3.807816 2.725391 3.871159 3.833148 42 H 5.363186 6.108920 5.433864 6.185465 6.094077 43 H 4.887615 5.066463 4.698352 5.102208 5.371954 44 H 2.733856 1.090373 2.190335 2.808002 4.226908 45 H 3.309068 1.090317 2.180511 2.761841 4.198598 46 H 6.023187 4.220461 2.781738 2.169495 1.092029 47 H 6.795353 4.715415 3.510911 2.171544 1.092352 48 H 5.800468 4.242386 2.824842 2.173975 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226554 1.365994 0.000000 19 C 7.734905 6.613671 5.702210 0.000000 20 C 3.596565 2.537510 1.474677 4.227615 0.000000 21 C 4.716937 3.034772 2.503546 3.719592 1.400242 22 C 5.972914 4.411625 3.775460 2.453554 2.420875 23 C 6.316444 5.202723 4.266775 1.435442 2.792173 24 C 5.538462 4.939340 3.764792 2.453807 2.421003 25 C 4.155844 3.756629 2.486843 3.720128 1.399854 26 C 3.866643 6.243147 5.748644 10.259134 6.749730 27 C 4.882227 7.240980 6.555129 10.498775 7.364322 28 C 6.137904 8.534836 7.909164 11.834651 8.745845 29 C 6.585737 8.991408 8.551437 12.880112 9.539444 30 C 5.874176 8.214081 7.955380 12.694358 9.080022 31 C 4.527770 6.848256 6.598245 11.451575 7.747406 32 H 6.811803 8.020825 7.118469 8.895353 7.198258 33 H 5.697813 7.609186 7.193399 11.234784 8.049639 34 H 2.453221 4.195543 3.175774 7.072225 3.772568 35 H 2.120049 4.267281 4.329108 9.790093 5.699087 36 H 3.489722 1.079779 2.208774 6.611387 2.940056 37 H 4.822899 2.753559 2.729222 4.584749 2.161129 38 H 6.859530 5.077135 4.648621 2.675349 3.403675 39 H 6.179905 5.875682 4.633376 2.675758 3.403974 40 H 3.778607 4.023011 2.686488 4.593626 2.150924 41 H 4.904149 7.143609 6.283706 9.740908 6.905844 42 H 7.650929 10.059217 9.629282 13.898782 10.611349 43 H 6.517762 8.773118 8.654875 13.586071 9.854588 44 H 3.356432 5.095794 4.951343 9.788115 6.059581 45 H 2.579361 3.930780 3.508959 8.030085 4.423338 46 H 2.771819 4.805866 4.202477 8.590620 5.102951 47 H 2.697440 4.501060 4.416718 9.468469 5.611687 48 H 3.440353 5.716483 5.412529 10.249781 6.538540 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407636 1.399686 0.000000 24 C 2.789219 2.426687 1.399138 0.000000 25 C 2.414380 2.789148 2.407577 1.386121 0.000000 26 C 8.006029 9.042635 8.998341 7.905035 6.702814 27 C 8.679164 9.581478 9.338065 8.132262 7.057035 28 C 10.062361 10.964785 10.698599 9.472657 8.421837 29 C 10.818492 11.820602 11.681293 10.510818 9.378503 30 C 10.293881 11.396528 11.419805 10.343433 9.121502 31 C 8.937374 10.064449 10.147896 9.122151 7.867821 32 H 7.956498 8.390085 8.114311 7.365427 6.877161 33 H 9.046868 10.005176 10.067427 9.182581 8.135147 34 H 5.091952 5.978584 5.818528 4.709420 3.527049 35 H 6.793385 8.061480 8.385746 7.534699 6.162441 36 H 2.942616 4.261961 5.272391 5.281485 4.281295 37 H 1.084400 2.133402 3.385693 3.873383 3.401963 38 H 2.146857 1.083862 2.157564 3.408459 3.872985 39 H 3.873193 3.408569 2.157004 1.083981 2.147642 40 H 3.395670 3.872700 3.390758 2.142450 1.083569 41 H 8.239376 9.026764 8.651414 7.392867 6.419476 42 H 11.896498 12.887465 12.720154 11.530036 10.419645 43 H 11.021443 12.176261 12.282897 11.252868 9.998199 44 H 6.996943 8.149290 8.469634 7.717670 6.493482 45 H 5.341709 6.429187 6.724748 6.024325 4.851526 46 H 6.461678 7.448827 7.319221 6.159555 4.928078 47 H 6.816996 7.974563 8.117468 7.144992 5.828636 48 H 7.844151 8.946297 8.938162 7.824772 6.542687 26 27 28 29 30 26 C 0.000000 27 C 1.393744 0.000000 28 C 2.405790 1.385309 0.000000 29 C 2.825197 2.428897 1.384952 0.000000 30 C 2.443013 2.785970 2.380746 1.390396 0.000000 31 C 1.394880 2.378965 2.720512 2.394064 1.384310 32 H 5.560187 5.493310 6.270973 7.038433 7.091790 33 H 3.049558 3.542939 3.917736 3.899506 3.446015 34 H 3.196784 3.609139 4.993484 5.876984 5.634950 35 H 2.758432 4.040124 4.998664 5.055709 4.099484 36 H 7.296794 8.316171 9.604991 10.031193 9.209385 37 H 8.304679 9.118520 10.487333 11.129082 10.480143 38 H 10.013967 10.597622 11.981807 12.807492 12.337697 39 H 8.132112 8.174910 9.462262 10.593231 10.567466 40 H 5.898367 6.137796 7.480872 8.486443 8.320463 41 H 2.146025 1.081633 2.145997 3.402899 3.867496 42 H 3.908177 3.404865 2.147684 1.083162 2.162233 43 H 3.410119 3.868865 3.377284 2.162213 1.083388 44 H 2.752546 3.992754 4.928284 4.987518 4.058859 45 H 3.461346 4.469154 5.690065 6.121607 5.430919 46 H 3.332391 3.678412 4.770686 5.476157 5.248333 47 H 4.010202 4.743005 5.666760 5.989994 5.425578 48 H 2.668765 3.205868 3.956689 4.270971 3.875672 31 32 33 34 35 31 C 0.000000 32 H 6.400358 0.000000 33 H 2.983995 4.162695 0.000000 34 H 4.434791 5.024601 4.939229 0.000000 35 H 2.823846 7.125657 4.718269 3.491064 0.000000 36 H 7.845909 8.834862 8.538057 5.235766 5.212354 37 H 9.101480 8.414287 9.218608 5.622437 6.806275 38 H 10.990984 9.136565 10.836967 6.999309 8.928261 39 H 9.422646 7.413300 9.462673 4.996015 8.072200 40 H 7.124789 6.524223 7.562830 2.752466 5.623836 41 H 3.367016 5.155096 4.125766 3.169528 4.522612 42 H 3.386798 7.796945 4.661513 6.930396 6.062997 43 H 2.135602 7.884375 3.962079 6.556524 4.572184 44 H 2.821520 5.160976 2.696463 3.633603 2.562787 45 H 4.113785 4.605181 3.796817 2.539741 3.070250 46 H 4.258973 7.389609 6.179882 2.648069 3.061396 47 H 4.432737 8.586348 6.758276 3.889291 2.512521 48 H 3.076817 7.833448 5.640710 3.743059 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336579 0.000000 38 H 4.726892 2.457398 0.000000 39 H 6.291851 4.957323 4.303440 0.000000 40 H 4.747479 4.298082 4.956545 2.472126 0.000000 41 H 8.219347 8.790239 10.065219 7.333024 5.455529 42 H 11.095118 12.212153 13.878860 11.571685 9.507883 43 H 9.719370 11.124005 13.085662 11.529298 9.238686 44 H 5.985897 7.000329 8.945509 8.242349 6.075883 45 H 4.836312 5.447386 7.241219 6.598878 4.561171 46 H 5.816726 6.899165 8.475772 6.380812 4.040735 47 H 5.393024 7.007411 8.908388 7.556012 5.157838 48 H 6.714296 8.125853 9.936801 8.085819 5.700262 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950476 2.518508 0.000000 44 H 4.475569 5.984465 4.538664 0.000000 45 H 4.538524 7.176774 6.087459 1.771973 0.000000 46 H 3.518005 6.436038 6.082771 4.762083 4.411228 47 H 4.911861 6.909452 6.006014 4.907007 4.852957 48 H 3.563857 5.172208 4.573874 4.424162 4.756202 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774627 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319172 0.0729734 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4784618927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4360057670 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000108 0.000013 -0.000006 Rot= 1.000000 0.000000 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3672 3671. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001362 0.000001896 0.000000062 2 9 -0.000000909 0.000001997 0.000002253 3 9 -0.000000168 -0.000000302 -0.000000760 4 8 0.000001101 -0.000001563 -0.000003102 5 7 0.000001698 -0.000003033 0.000002334 6 7 0.000000315 -0.000001046 0.000000109 7 7 0.000005913 -0.000001138 -0.000000630 8 7 -0.000002250 0.000001272 -0.000000130 9 7 0.000000435 -0.000003804 -0.000001080 10 6 0.000001438 0.000000095 -0.000002524 11 6 0.000000343 0.000000245 0.000001394 12 6 0.000000434 0.000001712 0.000000891 13 6 -0.000001867 -0.000000358 0.000001788 14 6 0.000000613 0.000002998 0.000001054 15 6 -0.000003407 0.000001060 0.000000047 16 6 -0.000002570 0.000001690 -0.000000851 17 6 0.000001083 0.000001051 0.000000376 18 6 -0.000001375 0.000000217 0.000002146 19 6 -0.000000279 -0.000002012 -0.000002306 20 6 -0.000000513 -0.000000198 -0.000001182 21 6 -0.000000395 0.000000741 0.000002215 22 6 0.000001607 -0.000002413 0.000000314 23 6 -0.000000995 -0.000000817 -0.000001004 24 6 0.000000174 -0.000001202 -0.000001228 25 6 0.000000803 -0.000003636 -0.000002349 26 6 -0.000001913 0.000001055 0.000002341 27 6 0.000000059 0.000000090 -0.000000929 28 6 -0.000003808 0.000000686 -0.000002382 29 6 -0.000001545 -0.000000068 0.000001335 30 6 0.000000496 0.000001658 0.000000948 31 6 0.000001105 0.000000489 -0.000003334 32 1 0.000001816 -0.000002664 -0.000001153 33 1 0.000001415 0.000000386 -0.000000582 34 1 -0.000000375 -0.000001000 0.000000465 35 1 0.000000657 0.000001902 0.000001258 36 1 0.000001267 0.000001556 0.000000876 37 1 0.000000825 0.000000173 -0.000000007 38 1 0.000000793 -0.000001107 -0.000000380 39 1 -0.000000838 -0.000002134 -0.000001764 40 1 -0.000000915 -0.000000736 -0.000000408 41 1 -0.000000178 -0.000001274 0.000000285 42 1 -0.000000744 0.000000700 0.000000723 43 1 0.000000433 0.000001820 0.000001799 44 1 0.000002677 0.000000373 0.000001930 45 1 0.000000342 0.000000974 0.000000045 46 1 -0.000001112 0.000000144 0.000000053 47 1 -0.000001249 0.000002203 0.000000520 48 1 -0.000001799 0.000001323 0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005913 RMS 0.000001554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002872 RMS 0.000000725 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 DE= 4.37D-10 DEPred=-8.91D-11 R=-4.91D+00 Trust test=-4.91D+00 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00007 0.00200 0.00317 0.00427 0.00472 Eigenvalues --- 0.00683 0.00797 0.00894 0.01087 0.01359 Eigenvalues --- 0.01415 0.01525 0.01621 0.01706 0.01776 Eigenvalues --- 0.01885 0.01923 0.01961 0.02047 0.02105 Eigenvalues --- 0.02136 0.02177 0.02199 0.02247 0.02278 Eigenvalues --- 0.02327 0.02406 0.02691 0.02751 0.02942 Eigenvalues --- 0.03046 0.03242 0.03599 0.03912 0.04458 Eigenvalues --- 0.04686 0.04974 0.05072 0.05138 0.05323 Eigenvalues --- 0.05474 0.05625 0.06362 0.06585 0.06705 Eigenvalues --- 0.07692 0.07789 0.08369 0.08989 0.10343 Eigenvalues --- 0.11243 0.12347 0.12863 0.13703 0.13968 Eigenvalues --- 0.14227 0.14312 0.14481 0.14648 0.14863 Eigenvalues --- 0.15360 0.15521 0.15787 0.15972 0.15988 Eigenvalues --- 0.17181 0.17290 0.17537 0.18505 0.19036 Eigenvalues --- 0.19846 0.20505 0.20685 0.21048 0.21448 Eigenvalues --- 0.21717 0.22367 0.22502 0.22813 0.23087 Eigenvalues --- 0.23584 0.24718 0.25323 0.25566 0.26289 Eigenvalues --- 0.27031 0.27249 0.28379 0.29667 0.30166 Eigenvalues --- 0.30545 0.31097 0.32253 0.32988 0.33388 Eigenvalues --- 0.33838 0.34169 0.34531 0.34638 0.34971 Eigenvalues --- 0.35100 0.35256 0.35346 0.35512 0.35580 Eigenvalues --- 0.35639 0.35807 0.36312 0.36549 0.36850 Eigenvalues --- 0.37178 0.37631 0.37803 0.39191 0.39732 Eigenvalues --- 0.40228 0.40853 0.42306 0.42556 0.43198 Eigenvalues --- 0.43321 0.45103 0.45292 0.45628 0.45960 Eigenvalues --- 0.47066 0.48036 0.48674 0.49075 0.49849 Eigenvalues --- 0.50182 0.51165 0.51811 0.53012 0.58482 Eigenvalues --- 0.60007 0.64052 1.26050 Eigenvalue 1 is 6.52D-05 Eigenvector: D66 D68 D65 D67 D50 1 -0.24880 -0.24239 -0.24018 -0.23377 0.20999 D52 D48 D7 D106 D64 1 0.20277 0.20051 0.19465 0.19183 -0.18431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 255 254 253 252 251 RFO step: Lambda=-2.66317506D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.03598 -0.22992 0.24122 0.63824 0.38643 Iteration 1 RMS(Cart)= 0.00020421 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00002 0.00002 3.27544 R2 3.24658 0.00000 0.00000 0.00000 0.00000 3.24658 R3 2.55988 0.00000 0.00001 -0.00001 0.00000 2.55988 R4 2.54142 0.00000 0.00000 0.00003 0.00003 2.54145 R5 2.65403 0.00000 0.00000 0.00001 0.00001 2.65404 R6 1.84107 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00001 0.00000 2.55559 R8 2.54015 0.00000 0.00000 -0.00003 -0.00003 2.54012 R9 2.73565 0.00000 0.00000 -0.00001 -0.00001 2.73564 R10 2.49453 0.00000 0.00000 -0.00002 -0.00002 2.49452 R11 2.56897 0.00000 0.00000 0.00005 0.00005 2.56903 R12 2.49727 0.00000 0.00001 -0.00001 -0.00001 2.49726 R13 2.46221 0.00000 0.00000 0.00001 0.00001 2.46221 R14 2.60715 0.00000 0.00001 -0.00001 -0.00001 2.60715 R15 2.19181 0.00000 0.00000 -0.00001 -0.00001 2.19180 R16 2.04248 0.00000 0.00000 0.00000 0.00001 2.04249 R17 2.04180 0.00000 0.00000 -0.00002 -0.00002 2.04179 R18 2.93579 0.00000 0.00001 -0.00004 -0.00003 2.93575 R19 2.06051 0.00000 -0.00001 0.00002 0.00002 2.06052 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95524 0.00000 0.00000 0.00001 0.00000 2.95524 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90170 0.00000 0.00001 -0.00002 -0.00002 2.90168 R24 2.84683 0.00000 -0.00001 0.00002 0.00001 2.84685 R25 2.06380 0.00000 0.00000 0.00000 -0.00001 2.06380 R26 2.06364 0.00000 0.00000 -0.00001 -0.00001 2.06363 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 -0.00002 -0.00002 2.58134 R30 2.04049 0.00000 0.00000 -0.00001 -0.00001 2.04048 R31 2.78674 0.00000 0.00000 0.00001 0.00001 2.78675 R32 2.71259 0.00000 0.00000 0.00003 0.00003 2.71263 R33 2.64607 0.00000 0.00001 -0.00001 -0.00001 2.64607 R34 2.64534 0.00000 0.00001 0.00000 0.00001 2.64535 R35 2.61840 0.00000 0.00000 0.00000 0.00001 2.61841 R36 2.04922 0.00000 0.00000 0.00001 0.00001 2.04923 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00001 0.00001 2.04821 R39 2.64399 0.00000 0.00000 0.00001 0.00001 2.64400 R40 2.61939 0.00000 0.00000 -0.00001 -0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00001 0.00001 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04764 R43 2.63380 0.00000 0.00000 0.00002 0.00002 2.63382 R44 2.63594 0.00000 0.00000 -0.00005 -0.00005 2.63589 R45 2.61785 0.00000 0.00000 -0.00002 -0.00002 2.61783 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61718 0.00000 0.00000 -0.00001 -0.00001 2.61717 R48 2.62747 0.00000 0.00000 -0.00003 -0.00004 2.62743 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00001 0.00001 1.56332 A2 1.86067 0.00000 0.00000 -0.00001 -0.00001 1.86067 A3 1.91280 0.00000 0.00000 0.00001 0.00002 1.91281 A4 2.11293 0.00000 0.00001 0.00002 0.00003 2.11296 A5 2.25558 0.00000 -0.00001 -0.00004 -0.00005 2.25553 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78572 0.00000 0.00000 0.00000 -0.00001 1.78571 A8 1.95767 0.00000 0.00000 0.00002 0.00002 1.95769 A9 2.00894 0.00000 0.00000 -0.00001 -0.00001 2.00893 A10 2.12277 0.00000 -0.00001 0.00003 0.00002 2.12279 A11 2.15145 0.00000 0.00000 -0.00002 -0.00002 2.15144 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00001 0.00001 2.14438 A14 2.20985 0.00000 0.00000 -0.00002 -0.00002 2.20984 A15 1.95449 0.00000 0.00000 0.00006 0.00006 1.95456 A16 1.90068 0.00000 -0.00001 -0.00002 -0.00003 1.90066 A17 1.86024 0.00000 0.00001 0.00002 0.00003 1.86027 A18 1.93132 0.00000 0.00001 0.00000 0.00000 1.93133 A19 1.91787 0.00000 0.00000 -0.00003 -0.00002 1.91784 A20 1.89711 0.00000 -0.00001 -0.00003 -0.00005 1.89707 A21 1.91355 0.00000 0.00001 0.00002 0.00003 1.91357 A22 1.92945 0.00000 0.00000 0.00001 0.00001 1.92946 A23 1.86963 0.00000 -0.00001 -0.00006 -0.00007 1.86956 A24 1.91502 0.00000 0.00000 -0.00002 -0.00002 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 -0.00001 0.00005 0.00004 1.92758 A27 1.94411 0.00000 0.00000 0.00003 0.00002 1.94413 A28 1.92663 0.00000 0.00000 0.00004 0.00004 1.92667 A29 1.88490 0.00000 -0.00001 -0.00008 -0.00008 1.88482 A30 1.91484 0.00000 0.00000 0.00002 0.00002 1.91486 A31 1.90223 0.00000 0.00000 -0.00002 -0.00002 1.90221 A32 1.88994 0.00000 0.00000 0.00001 0.00001 1.88995 A33 1.92283 0.00000 0.00000 0.00001 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00001 1.92533 A35 1.92876 0.00000 0.00000 0.00001 0.00001 1.92877 A36 1.89867 0.00000 0.00000 -0.00001 -0.00001 1.89866 A37 1.89666 0.00000 0.00000 0.00001 0.00001 1.89667 A38 1.89084 0.00000 0.00000 -0.00001 -0.00001 1.89083 A39 1.98477 0.00000 0.00000 -0.00003 -0.00003 1.98475 A40 2.14635 0.00000 0.00001 0.00000 0.00000 2.14635 A41 2.15197 0.00000 -0.00001 0.00003 0.00002 2.15199 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10974 0.00000 0.00000 0.00007 0.00007 2.10981 A44 2.24728 0.00000 0.00000 -0.00007 -0.00007 2.24721 A45 1.99295 0.00000 -0.00001 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00004 0.00004 2.08179 A47 2.20844 0.00000 0.00000 -0.00004 -0.00004 2.20840 A48 2.11337 0.00000 0.00000 -0.00002 -0.00002 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00002 0.00002 2.07941 A51 2.10631 0.00000 0.00000 -0.00001 -0.00001 2.10630 A52 2.10028 0.00000 0.00000 -0.00002 -0.00002 2.10026 A53 2.07645 0.00000 0.00000 0.00003 0.00004 2.07649 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09922 A56 2.09597 0.00000 0.00000 0.00000 0.00001 2.09597 A57 2.09185 0.00000 0.00000 -0.00004 -0.00005 2.09181 A58 2.09287 0.00000 0.00000 0.00004 0.00004 2.09291 A59 2.09845 0.00000 0.00000 0.00001 0.00001 2.09846 A60 2.08790 0.00000 0.00000 -0.00001 0.00000 2.08789 A61 2.09570 0.00000 0.00000 0.00001 0.00001 2.09571 A62 2.09959 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 -0.00001 -0.00001 2.10632 A64 2.08525 0.00000 0.00000 -0.00001 -0.00001 2.08524 A65 2.09158 0.00000 0.00000 0.00002 0.00002 2.09161 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00001 -0.00001 0.00000 2.13975 A68 2.04378 0.00000 -0.00001 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 -0.00001 -0.00001 2.09303 A70 2.08883 0.00000 0.00000 -0.00002 -0.00003 2.08881 A71 2.10131 0.00000 0.00000 0.00003 0.00004 2.10134 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 -0.00001 -0.00001 2.07602 A74 2.13823 0.00000 0.00000 0.00001 0.00001 2.13824 A75 2.06202 0.00000 0.00000 -0.00001 -0.00001 2.06201 A76 2.10253 0.00000 0.00000 -0.00001 -0.00001 2.10252 A77 2.11864 0.00000 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-0.02881 0.00000 -0.00002 -0.00023 -0.00025 -0.02906 D49 -3.13848 0.00000 -0.00002 -0.00013 -0.00016 -3.13864 D50 2.04343 0.00000 -0.00001 -0.00024 -0.00025 2.04318 D51 -1.06624 0.00000 -0.00001 -0.00015 -0.00016 -1.06640 D52 -2.13105 0.00000 -0.00001 -0.00023 -0.00025 -2.13129 D53 1.04247 0.00000 -0.00002 -0.00014 -0.00015 1.04231 D54 1.00701 0.00000 -0.00001 0.00011 0.00010 1.00711 D55 3.10349 0.00000 -0.00001 0.00010 0.00009 3.10358 D56 -1.08917 0.00000 -0.00001 0.00010 0.00009 -1.08908 D57 -1.13158 0.00000 -0.00002 0.00003 0.00001 -1.13156 D58 0.96490 0.00000 -0.00002 0.00002 0.00000 0.96491 D59 3.05543 0.00000 -0.00001 0.00002 0.00000 3.05543 D60 3.08498 0.00000 -0.00002 0.00002 0.00000 3.08497 D61 -1.10173 0.00000 -0.00002 0.00001 -0.00001 -1.10174 D62 0.98880 0.00000 -0.00002 0.00000 -0.00001 0.98878 D63 2.36967 0.00000 0.00002 0.00019 0.00022 2.36989 D64 -0.78751 0.00000 0.00003 0.00021 0.00024 -0.78727 D65 -1.76459 0.00000 0.00002 0.00027 0.00029 -1.76430 D66 1.36142 0.00000 0.00003 0.00028 0.00031 1.36173 D67 0.30964 0.00000 0.00003 0.00026 0.00028 0.30992 D68 -2.84754 0.00000 0.00003 0.00027 0.00030 -2.84724 D69 -0.01466 0.00000 0.00000 0.00007 0.00007 -0.01459 D70 3.13765 0.00000 -0.00001 0.00015 0.00014 3.13779 D71 3.10443 0.00000 0.00001 0.00001 0.00003 3.10446 D72 -0.02645 0.00000 0.00000 0.00009 0.00009 -0.02636 D73 2.83204 0.00000 -0.00006 0.00010 0.00004 2.83208 D74 -0.30736 0.00000 -0.00004 0.00005 0.00001 -0.30735 D75 -0.32076 0.00000 -0.00004 0.00002 -0.00003 -0.32079 D76 2.82303 0.00000 -0.00003 -0.00003 -0.00006 2.82297 D77 3.13256 0.00000 0.00001 -0.00010 -0.00009 3.13247 D78 -0.02758 0.00000 0.00001 0.00001 0.00002 -0.02757 D79 -0.01121 0.00000 -0.00001 -0.00006 -0.00006 -0.01128 D80 3.11182 0.00000 0.00000 0.00005 0.00005 3.11187 D81 -3.13619 0.00000 -0.00003 0.00000 -0.00002 -3.13621 D82 -0.00112 0.00000 0.00000 0.00013 0.00013 -0.00099 D83 0.00756 0.00000 -0.00001 -0.00004 -0.00005 0.00751 D84 -3.14055 0.00000 0.00001 0.00008 0.00009 -3.14046 D85 0.00726 0.00000 0.00001 0.00010 0.00011 0.00738 D86 3.13920 0.00000 0.00001 0.00006 0.00007 3.13926 D87 -3.11602 0.00000 0.00001 -0.00001 0.00000 -3.11602 D88 0.01591 0.00000 0.00001 -0.00005 -0.00004 0.01587 D89 3.13799 0.00000 0.00000 -0.00006 -0.00006 3.13793 D90 0.00042 0.00000 -0.00001 -0.00005 -0.00005 0.00037 D91 0.00604 0.00000 0.00001 -0.00002 -0.00001 0.00603 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 -3.14159 0.00000 -0.00002 -0.00003 -0.00005 3.14155 D94 0.00316 0.00000 -0.00001 0.00003 0.00002 0.00318 D95 -0.00402 0.00000 -0.00001 -0.00005 -0.00006 -0.00408 D96 3.14073 0.00000 0.00000 0.00001 0.00001 3.14074 D97 -0.00003 0.00000 0.00002 0.00009 0.00011 0.00008 D98 -3.13508 0.00000 -0.00001 -0.00003 -0.00003 -3.13512 D99 3.13840 0.00000 0.00001 0.00003 0.00004 3.13844 D100 0.00335 0.00000 -0.00001 -0.00009 -0.00010 0.00325 D101 -3.10963 0.00000 -0.00001 0.00015 0.00014 -3.10949 D102 0.02719 0.00000 -0.00001 0.00010 0.00009 0.02728 D103 0.00175 0.00000 -0.00001 0.00006 0.00005 0.00181 D104 3.13858 0.00000 -0.00001 0.00001 0.00000 3.13858 D105 -0.02218 0.00000 0.00002 -0.00012 -0.00010 -0.02227 D106 3.10870 0.00000 0.00001 -0.00022 -0.00022 3.10848 D107 -3.13281 0.00000 0.00001 -0.00002 -0.00001 -3.13281 D108 -0.00193 0.00000 0.00000 -0.00013 -0.00013 -0.00206 D109 3.13919 0.00000 -0.00002 -0.00001 -0.00003 3.13917 D110 -0.00043 0.00000 0.00001 0.00005 0.00006 -0.00037 D111 0.00241 0.00000 -0.00002 0.00004 0.00002 0.00243 D112 -3.13722 0.00000 0.00001 0.00010 0.00011 -3.13711 D113 -3.14045 0.00000 0.00003 -0.00004 -0.00001 -3.14046 D114 0.00061 0.00000 0.00000 0.00002 0.00002 0.00063 D115 -0.00083 0.00000 0.00000 -0.00010 -0.00010 -0.00093 D116 3.14022 0.00000 -0.00002 -0.00005 -0.00007 3.14016 D117 0.00070 0.00000 -0.00001 0.00004 0.00003 0.00072 D118 3.14117 0.00000 -0.00002 0.00006 0.00004 3.14122 D119 -3.14035 0.00000 0.00001 -0.00002 -0.00001 -3.14036 D120 0.00012 0.00000 0.00000 0.00001 0.00001 0.00013 D121 3.13177 0.00000 -0.00001 -0.00002 -0.00003 3.13174 D122 0.00070 0.00000 0.00001 0.00008 0.00009 0.00079 D123 -0.00873 0.00000 0.00001 -0.00005 -0.00005 -0.00878 D124 -3.13980 0.00000 0.00002 0.00005 0.00007 -3.13972 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000859 0.000006 NO RMS Displacement 0.000204 0.000004 NO Predicted change in Energy=-7.654588D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992921 7.927418 6.677236 2 9 0 -2.007301 10.811953 2.835530 3 9 0 2.412062 9.469974 -0.000167 4 8 0 1.072965 8.393340 4.470885 5 7 0 1.117366 11.169548 5.084334 6 7 0 2.151778 10.906413 5.914768 7 7 0 2.699855 12.550596 4.462309 8 7 0 -0.511304 7.358324 6.486315 9 7 0 3.789609 4.281832 11.978911 10 6 0 3.071579 11.759134 5.503255 11 6 0 1.464324 12.145033 4.227098 12 6 0 -0.104791 10.396059 5.145162 13 6 0 -0.064516 9.168955 4.193290 14 6 0 -1.365238 8.319403 4.372168 15 6 0 -1.373988 7.104247 3.433502 16 6 0 -1.499344 7.859258 5.800378 17 6 0 -2.209197 7.235568 8.040576 18 6 0 -0.890853 7.007178 7.765398 19 6 0 2.997754 4.744199 11.268676 20 6 0 0.109773 6.429071 8.681493 21 6 0 -0.108433 6.398402 10.064285 22 6 0 0.832713 5.843456 10.916444 23 6 0 2.017494 5.316176 10.389768 24 6 0 2.251413 5.349155 9.010710 25 6 0 1.300761 5.902819 8.167479 26 6 0 0.062342 9.652318 2.751212 27 6 0 1.187948 9.325600 1.997008 28 6 0 1.313227 9.799984 0.701510 29 6 0 0.352876 10.600587 0.105828 30 6 0 -0.775745 10.932635 0.846845 31 6 0 -0.899455 10.457575 2.141188 32 1 0 4.042618 11.816482 5.974427 33 1 0 0.794971 12.524369 3.468495 34 1 0 0.904995 7.946773 5.320320 35 1 0 -2.219797 8.957079 4.135926 36 1 0 -2.757634 7.021846 8.945814 37 1 0 -1.011700 6.825417 10.485829 38 1 0 0.658019 5.825129 11.985984 39 1 0 3.170212 4.940785 8.605656 40 1 0 1.475693 5.924711 7.098350 41 1 0 1.961325 8.705674 2.430044 42 1 0 0.485432 10.954290 -0.909337 43 1 0 -1.559136 11.555863 0.432589 44 1 0 -0.946107 11.045139 4.900589 45 1 0 -0.210213 10.061333 6.177457 46 1 0 -0.494844 6.482270 3.614527 47 1 0 -2.270620 6.502936 3.599955 48 1 0 -1.365329 7.426699 2.389940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904150 0.000000 3 F 8.728174 5.419674 0.000000 4 O 4.649354 4.244067 4.789846 0.000000 5 N 5.472038 3.866334 5.515156 2.843523 0.000000 6 N 5.993638 5.175768 6.092419 3.092600 1.352358 7 N 7.660768 5.275093 5.430171 4.464260 2.190543 8 N 2.553182 5.243452 7.421562 2.764621 4.375334 9 N 9.348838 12.643103 13.126796 8.980820 10.105282 10 C 7.269005 5.814544 5.996905 4.048310 2.083760 11 C 6.607457 3.970610 5.091553 3.779919 1.344174 12 C 4.096673 3.021077 5.802293 2.419224 1.447637 13 C 4.035710 2.883985 4.879460 1.404456 2.488610 14 C 2.848919 2.997716 5.891445 2.441320 3.846274 15 C 3.717575 3.808640 5.632133 2.953896 5.045668 16 C 1.733290 4.215062 7.179125 2.944413 4.279943 17 C 1.718016 6.318528 9.539505 4.985551 5.939831 18 C 2.539612 6.326639 8.790825 4.078216 5.342881 19 C 8.191605 11.531962 12.233675 7.951793 9.114113 20 C 3.986076 7.607032 9.482554 4.745030 6.035472 21 C 4.704281 8.679863 10.820381 6.054883 7.004736 22 C 6.078590 9.902162 11.611132 6.935767 7.903278 23 C 6.760602 10.171974 11.196449 6.737526 7.951090 24 C 6.292502 9.279636 9.909736 5.591585 7.111925 25 C 4.975493 7.966966 8.981649 4.463115 6.105559 26 C 5.265318 2.373875 3.622778 2.358741 2.976327 27 C 6.429550 3.622428 2.346914 2.646204 3.596764 28 C 7.599915 4.074805 1.344878 4.030454 4.596000 29 C 7.843697 3.614746 2.351546 4.944106 5.068893 30 C 6.923919 2.342256 3.608174 4.795770 4.647183 31 C 5.600002 1.354628 4.065330 3.684968 3.638211 32 H 8.069546 6.889360 6.622733 4.774660 3.125363 33 H 6.765804 3.344509 4.896522 4.259984 2.133170 34 H 4.127389 4.781725 5.735763 0.974257 3.238375 35 H 2.848891 2.275245 6.230926 3.357421 4.114748 36 H 2.453949 7.229348 10.618365 6.048097 6.865136 37 H 4.432271 8.683937 11.343365 6.556200 7.251245 38 H 6.777299 10.756539 12.650271 7.952647 8.741086 39 H 7.114984 9.724793 9.754411 5.780564 7.443882 40 H 4.914945 7.361250 7.989657 3.627657 5.629652 41 H 6.571824 4.511189 2.587130 2.247614 3.718629 42 H 8.877892 4.500890 2.596476 5.987523 6.030735 43 H 7.363217 2.555070 4.506510 5.765183 5.380672 44 H 4.131114 2.333447 6.146207 3.360556 2.075370 45 H 3.542151 3.868001 6.737141 2.709453 2.045856 46 H 4.208209 4.651937 5.517471 2.616020 5.170119 47 H 3.467063 4.384211 6.609970 3.938490 5.954755 48 H 4.613099 3.474280 4.914902 3.348134 5.237599 6 7 8 9 10 6 N 0.000000 7 N 2.261275 0.000000 8 N 4.472986 6.431783 0.000000 9 N 9.129151 11.227615 7.624387 0.000000 10 C 1.320042 1.359470 5.759391 9.917648 0.000000 11 C 2.203408 1.321492 5.649757 11.283949 2.088244 12 C 2.438209 3.601993 3.345412 9.962443 3.474986 13 C 3.300637 4.376027 2.955667 9.967655 4.273187 14 C 4.630511 5.868227 2.474367 10.036781 5.726818 15 C 5.748406 6.878761 3.182523 10.375586 6.761280 16 C 4.756988 6.436797 1.302946 8.885116 6.015867 17 C 6.083771 8.071698 2.305132 7.760201 7.401840 18 C 5.280764 7.384650 1.379642 6.862065 6.587810 19 C 8.206880 10.361236 6.482138 1.159850 9.080465 20 C 5.645453 7.872935 2.463342 5.387467 6.876268 21 C 6.530636 8.781691 3.726341 4.831190 7.723530 22 C 7.238109 9.493567 4.871062 3.508667 8.325286 23 C 7.162011 9.377485 5.079580 2.595311 8.154803 24 C 6.362224 8.529349 4.247580 3.509337 7.352737 25 C 5.552917 7.738132 2.868516 4.832079 6.673104 26 C 3.993318 4.276019 4.420687 11.308629 4.589980 27 C 4.333219 4.331763 5.187631 11.482449 4.665182 28 C 5.394944 4.861298 6.538699 12.796963 5.476022 29 C 6.088790 5.318813 7.209001 13.881928 6.153518 30 C 5.852771 5.269646 6.682009 13.747674 6.096487 31 C 4.873540 4.766904 5.351275 12.526289 5.363456 32 H 2.099300 2.151380 6.393388 9.637884 1.080838 33 H 3.231557 2.148706 6.123856 12.220248 3.147821 34 H 3.266084 5.015266 1.926583 8.129554 4.388809 35 H 5.106354 6.101054 3.316518 10.930843 6.141641 36 H 6.955532 8.969564 3.347887 7.718404 8.262738 37 H 6.896138 9.101434 4.065771 5.634864 8.114233 38 H 8.056700 10.295954 5.827895 3.491228 9.113916 39 H 6.623201 8.677429 4.887705 3.492381 7.491629 40 H 5.164814 7.235305 2.525468 5.645630 6.255532 41 H 4.125873 4.411231 4.937873 10.681474 4.472238 42 H 7.024771 6.025483 8.283726 14.884429 6.961125 43 H 6.651839 5.947028 7.440759 14.657359 6.869970 44 H 3.262622 3.968820 4.036854 10.875292 4.124899 45 H 2.522334 4.196029 2.737208 9.113621 3.755960 46 H 5.645242 6.910095 3.002484 9.652015 6.643189 47 H 6.656319 7.875498 3.486826 10.576700 7.732351 48 H 6.074773 6.861104 4.185012 11.331900 6.938938 11 12 13 14 15 11 C 0.000000 12 C 2.522672 0.000000 13 C 3.345973 1.553534 0.000000 14 C 4.760557 2.549263 1.563845 0.000000 15 C 5.839120 3.921310 2.560276 1.535505 0.000000 16 C 5.443014 2.968071 2.521264 1.506486 2.487541 17 C 7.220819 4.775003 4.810328 3.917165 4.684011 18 C 6.668132 4.355232 4.256297 3.668921 4.359836 19 C 10.329936 8.891948 8.889153 8.909523 9.277495 20 C 7.372155 5.318709 5.261302 4.931459 5.495345 21 C 8.340868 6.338694 6.492031 6.137589 6.787277 22 C 9.211741 7.410318 7.554122 7.334088 7.902756 23 C 9.215085 7.603631 7.587820 7.528197 7.942858 24 C 8.347839 6.779779 6.569774 6.589280 6.879617 25 C 7.383670 5.594567 5.322199 5.229896 5.568505 26 C 3.218294 2.512386 1.526212 2.538138 3.003536 27 C 3.605397 3.567623 2.533152 3.629404 3.682586 28 C 4.236963 4.702353 3.806429 4.779124 4.685285 29 C 4.539327 5.064206 4.350992 5.133943 5.126389 30 C 4.232485 4.383334 3.849040 4.427684 4.658888 31 C 3.575750 3.107915 2.562965 3.125060 3.624922 32 H 3.131885 4.461646 5.201000 6.636392 7.615844 33 H 1.080466 2.854906 3.538764 4.812989 5.838093 34 H 4.374170 2.655061 1.924545 2.488332 3.076312 35 H 4.872792 2.749994 2.166430 1.092114 2.154479 36 H 8.144830 5.733048 5.869365 4.953853 5.683912 37 H 8.579087 6.488042 6.781251 6.303478 7.067129 38 H 10.039503 8.262695 8.510540 8.263483 8.883138 39 H 8.601338 7.242975 6.914467 7.064544 7.216751 40 H 6.851031 5.128921 4.619170 4.608417 4.789895 41 H 3.912237 3.807638 2.725380 3.871314 3.833511 42 H 5.362747 6.108759 5.433844 6.185620 6.094302 43 H 4.887405 5.066420 4.698308 5.102211 5.371838 44 H 2.733777 1.090382 2.190330 2.807942 4.226826 45 H 3.309045 1.090316 2.180478 2.761787 4.198574 46 H 6.023327 4.220513 2.781803 2.169485 1.092026 47 H 6.795320 4.715389 3.510926 2.171540 1.092351 48 H 5.800410 4.242323 2.824826 2.173971 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431331 0.000000 18 C 2.226568 1.365985 0.000000 19 C 7.734971 6.613614 5.702219 0.000000 20 C 3.596598 2.537485 1.474683 4.227617 0.000000 21 C 4.716952 3.034708 2.503532 3.719589 1.400239 22 C 5.972946 4.411554 3.775450 2.453536 2.420867 23 C 6.316480 5.202661 4.266766 1.435461 2.792157 24 C 5.538504 4.939307 3.764795 2.453856 2.420996 25 C 4.155889 3.756611 2.486855 3.720163 1.399858 26 C 3.866697 6.243232 5.748688 10.259312 6.749800 27 C 4.882348 7.241101 6.555213 10.498974 7.364420 28 C 6.138031 8.534963 7.909251 11.834846 8.745941 29 C 6.585856 8.991541 8.551518 12.880289 9.539532 30 C 5.874243 8.214186 7.955428 12.694510 9.080084 31 C 4.527779 6.848323 6.598261 11.451722 7.747449 32 H 6.811994 8.021156 7.118716 8.895954 7.198589 33 H 5.697791 7.609229 7.193384 11.235040 8.049689 34 H 2.453357 4.195688 3.175896 7.072416 3.772702 35 H 2.120062 4.267319 4.329119 9.790164 5.699114 36 H 3.489745 1.079776 2.208726 6.611192 2.939944 37 H 4.822870 2.753449 2.729173 4.584762 2.161116 38 H 6.859564 5.077057 4.648612 2.675313 3.403672 39 H 6.179954 5.875660 4.633386 2.675830 3.403973 40 H 3.778631 4.023002 2.686490 4.593680 2.150920 41 H 4.904264 7.143706 6.283774 9.741093 6.905924 42 H 7.651067 10.059367 9.629375 13.898956 10.611443 43 H 6.517793 8.773198 8.654896 13.586199 9.854627 44 H 3.356416 5.095856 4.951294 9.788178 6.059555 45 H 2.579376 3.930916 3.508944 8.030160 4.423337 46 H 2.771834 4.805869 4.202628 8.590991 5.103189 47 H 2.697469 4.501071 4.416891 9.468802 5.611929 48 H 3.440371 5.716497 5.412640 10.250086 6.538717 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407637 1.399685 0.000000 24 C 2.789231 2.426699 1.399145 0.000000 25 C 2.414395 2.789158 2.407577 1.386118 0.000000 26 C 8.006133 9.042783 8.998461 7.905097 6.702863 27 C 8.679289 9.581642 9.338204 8.132348 7.057115 28 C 10.062476 10.964939 10.698732 9.472744 8.421920 29 C 10.818596 11.820743 11.681412 10.510895 9.378578 30 C 10.293967 11.396653 11.419903 10.343482 9.121546 31 C 8.937452 10.064572 10.147987 9.122185 7.867841 32 H 7.956994 8.390714 8.114823 7.365715 6.877403 33 H 9.046991 10.005397 10.067603 9.182650 8.135183 34 H 5.092121 5.978777 5.818677 4.709506 3.527137 35 H 6.793388 8.061507 8.385783 7.534743 6.162487 36 H 2.942435 4.261758 5.272207 5.281350 4.281191 37 H 1.084404 2.133433 3.385712 3.873400 3.401971 38 H 2.146862 1.083867 2.157570 3.408476 3.873000 39 H 3.873211 3.408586 2.157020 1.083987 2.147640 40 H 3.395675 3.872708 3.390767 2.142458 1.083567 41 H 8.239481 9.026907 8.651536 7.392939 6.419541 42 H 11.896603 12.887603 12.720272 11.530115 10.419726 43 H 11.021502 12.176361 12.282972 11.252896 9.998222 44 H 6.996972 8.149370 8.469654 7.717608 6.493415 45 H 5.341802 6.429322 6.724786 6.024246 4.851439 46 H 6.461867 7.449060 7.319530 6.159925 4.928421 47 H 6.817150 7.974748 8.117751 7.145367 5.828994 48 H 7.844281 8.946470 8.938403 7.825063 6.542950 26 27 28 29 30 26 C 0.000000 27 C 1.393757 0.000000 28 C 2.405784 1.385298 0.000000 29 C 2.825187 2.428888 1.384946 0.000000 30 C 2.442993 2.785952 2.380719 1.390377 0.000000 31 C 1.394855 2.378951 2.720489 2.394050 1.384309 32 H 5.560155 5.493041 6.270526 7.037972 7.091538 33 H 3.049576 3.542856 3.917534 3.899220 3.445840 34 H 3.196758 3.609103 4.993440 5.876945 5.634912 35 H 2.758432 4.040236 4.998796 5.055833 4.099531 36 H 7.296900 8.316298 9.605129 10.031351 9.209530 37 H 8.304772 9.118632 10.487432 11.129169 10.480216 38 H 10.014151 10.597819 11.981991 12.807662 12.337857 39 H 8.132153 8.174974 9.462332 10.593291 10.567497 40 H 5.898324 6.137795 7.480889 8.486454 8.320432 41 H 2.146024 1.081637 2.146013 3.402908 3.867483 42 H 3.908165 3.404849 2.147671 1.083160 2.162224 43 H 3.410086 3.868844 3.377262 2.162202 1.083385 44 H 2.752589 3.992718 4.928212 4.987456 4.058882 45 H 3.461320 4.469040 5.689918 6.121482 5.430877 46 H 3.332413 3.678679 4.770955 5.476325 5.248306 47 H 4.010198 4.743266 5.667051 5.990192 5.425542 48 H 2.668734 3.206157 3.957011 4.271178 3.875608 31 32 33 34 35 31 C 0.000000 32 H 6.400347 0.000000 33 H 2.984035 4.162693 0.000000 34 H 4.434754 5.024658 4.939205 0.000000 35 H 2.823786 7.125595 4.718034 3.491107 0.000000 36 H 7.846017 8.835220 8.538137 5.235890 5.212429 37 H 9.101549 8.414845 9.218736 5.622601 6.806229 38 H 10.991145 9.137321 10.837259 6.999532 8.928289 39 H 9.422659 7.413479 9.462713 4.996059 8.072255 40 H 7.124720 6.524207 7.562719 2.752421 5.623865 41 H 3.366995 5.154761 4.125675 3.169457 4.522722 42 H 3.386789 7.796355 4.661156 6.930354 6.063150 43 H 2.135586 7.884132 3.961887 6.556476 4.572183 44 H 2.821649 5.160957 2.696362 3.633542 2.562614 45 H 4.113822 4.605252 3.796764 2.539633 3.070123 46 H 4.258813 7.389960 6.179960 2.648405 3.061372 47 H 4.432523 8.586552 6.758165 3.889582 2.512503 48 H 3.076543 7.833558 5.640604 3.743256 2.473994 36 37 38 39 40 36 H 0.000000 37 H 2.336347 0.000000 38 H 4.726675 2.457438 0.000000 39 H 6.291732 4.957346 4.303463 0.000000 40 H 4.747408 4.298070 4.956558 2.472140 0.000000 41 H 8.219435 8.790331 10.065393 7.333075 5.455518 42 H 11.095296 12.212239 13.879026 11.571748 9.507908 43 H 9.719501 11.124048 13.085795 11.529311 9.238638 44 H 5.986014 7.000376 8.945644 8.242254 6.075694 45 H 4.836490 5.447532 7.241425 6.598745 4.560917 46 H 5.816699 6.899252 8.475979 6.381237 4.041152 47 H 5.393019 7.007434 8.908525 7.556455 5.158291 48 H 6.714306 8.125885 9.936952 8.086163 5.700570 41 42 43 44 45 41 H 0.000000 42 H 4.287889 0.000000 43 H 4.950460 2.518515 0.000000 44 H 4.475473 5.984380 4.538686 0.000000 45 H 4.538336 7.176625 6.087424 1.771950 0.000000 46 H 3.518422 6.436244 6.082664 4.762077 4.411272 47 H 4.912240 6.909710 6.005872 4.906893 4.852936 48 H 3.564268 5.172469 4.573705 4.424049 4.756140 46 47 48 46 H 0.000000 47 H 1.775956 0.000000 48 H 1.774628 1.771166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319217 0.0729718 0.0655437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4669290867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4244729649 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000337 -0.000082 0.000034 Rot= 1.000000 0.000001 0.000005 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2739 2723. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 3128 1508. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728021 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000069 0.000006361 -0.000000110 2 9 -0.000001645 0.000004684 0.000001327 3 9 -0.000008551 0.000000900 0.000003922 4 8 -0.000001558 -0.000003969 0.000013507 5 7 -0.000002450 -0.000020745 -0.000000518 6 7 -0.000005907 -0.000000019 0.000005423 7 7 0.000017519 -0.000014408 0.000012221 8 7 0.000004900 -0.000003102 -0.000009622 9 7 0.000006859 -0.000008301 0.000004982 10 6 0.000002470 0.000014472 -0.000024072 11 6 0.000008942 0.000014904 0.000007437 12 6 -0.000011329 0.000006860 0.000009397 13 6 0.000008241 -0.000016064 -0.000005128 14 6 -0.000001843 0.000012540 -0.000001097 15 6 -0.000001921 -0.000002766 0.000000160 16 6 0.000003039 0.000003157 0.000007469 17 6 -0.000001472 -0.000002463 0.000000096 18 6 0.000003573 0.000000261 0.000000564 19 6 -0.000012299 0.000006659 -0.000020026 20 6 -0.000001319 0.000004343 -0.000008423 21 6 -0.000002595 -0.000009403 0.000000963 22 6 -0.000001122 0.000005886 0.000001592 23 6 0.000005387 -0.000005006 0.000005664 24 6 0.000002371 -0.000011565 0.000002918 25 6 0.000000335 0.000011658 0.000003126 26 6 0.000006855 -0.000007056 0.000002114 27 6 -0.000004835 -0.000002513 0.000012418 28 6 0.000016156 -0.000000468 -0.000006835 29 6 0.000001980 -0.000004038 -0.000009235 30 6 -0.000014225 0.000004302 0.000002476 31 6 -0.000005004 0.000016490 -0.000002356 32 1 -0.000001101 -0.000002972 -0.000000501 33 1 -0.000003904 0.000001285 -0.000005813 34 1 -0.000001870 -0.000000661 -0.000004149 35 1 -0.000004848 -0.000002271 0.000005508 36 1 -0.000006748 0.000002752 -0.000001487 37 1 0.000006309 -0.000000271 0.000002793 38 1 0.000002131 -0.000001184 -0.000003586 39 1 -0.000003143 -0.000000046 0.000001031 40 1 -0.000001309 -0.000005418 -0.000002031 41 1 -0.000001716 0.000001012 -0.000004860 42 1 -0.000001569 0.000001574 -0.000000232 43 1 -0.000000105 0.000003507 -0.000000170 44 1 0.000005348 -0.000003554 -0.000000538 45 1 0.000003206 0.000001940 0.000001870 46 1 0.000001970 -0.000001194 -0.000000292 47 1 -0.000001864 0.000002680 0.000000940 48 1 -0.000001407 0.000001231 0.000001162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024072 RMS 0.000006817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000021542 RMS 0.000004146 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 DE= 1.35D-08 DEPred=-7.65D-10 R=-1.76D+01 Trust test=-1.76D+01 RLast= 1.18D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00020 0.00204 0.00258 0.00395 0.00456 Eigenvalues --- 0.00693 0.00814 0.00896 0.01012 0.01295 Eigenvalues --- 0.01397 0.01537 0.01625 0.01748 0.01836 Eigenvalues --- 0.01906 0.01925 0.01949 0.02100 0.02113 Eigenvalues --- 0.02135 0.02181 0.02194 0.02272 0.02273 Eigenvalues --- 0.02391 0.02465 0.02577 0.02727 0.02901 Eigenvalues --- 0.03064 0.03215 0.03458 0.04235 0.04361 Eigenvalues --- 0.04560 0.04890 0.05079 0.05138 0.05306 Eigenvalues --- 0.05442 0.05621 0.06376 0.06601 0.06691 Eigenvalues --- 0.07364 0.07774 0.08260 0.08853 0.11022 Eigenvalues --- 0.11544 0.12175 0.13037 0.13300 0.13913 Eigenvalues --- 0.14059 0.14257 0.14504 0.14602 0.15237 Eigenvalues --- 0.15376 0.15547 0.15781 0.15980 0.16136 Eigenvalues --- 0.16854 0.17248 0.17722 0.17999 0.19287 Eigenvalues --- 0.19408 0.20148 0.20705 0.21070 0.21491 Eigenvalues --- 0.21913 0.22341 0.22507 0.22853 0.23120 Eigenvalues --- 0.23690 0.24588 0.25137 0.25599 0.26391 Eigenvalues --- 0.26676 0.27882 0.28400 0.29283 0.29965 Eigenvalues --- 0.30639 0.31312 0.32547 0.32908 0.33068 Eigenvalues --- 0.33571 0.34138 0.34534 0.34688 0.35062 Eigenvalues --- 0.35188 0.35294 0.35456 0.35495 0.35633 Eigenvalues --- 0.35698 0.35835 0.36276 0.36448 0.36657 Eigenvalues --- 0.37231 0.37723 0.37797 0.39026 0.39802 Eigenvalues --- 0.40534 0.40635 0.42345 0.42582 0.43254 Eigenvalues --- 0.43901 0.44737 0.45325 0.45671 0.46041 Eigenvalues --- 0.47036 0.48404 0.48652 0.48707 0.49895 Eigenvalues --- 0.50469 0.51202 0.51839 0.53610 0.58604 Eigenvalues --- 0.60028 0.64210 1.26025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 256 255 254 253 252 RFO step: Lambda=-8.50771578D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01295 0.06927 0.32915 0.09259 0.49603 Iteration 1 RMS(Cart)= 0.00024874 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 3.27544 0.00000 -0.00003 0.00000 -0.00003 3.27542 R2 3.24658 0.00000 0.00001 0.00000 0.00000 3.24658 R3 2.55988 0.00000 0.00001 0.00000 0.00000 2.55988 R4 2.54145 -0.00001 -0.00003 0.00001 -0.00002 2.54143 R5 2.65404 0.00000 -0.00001 0.00001 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55559 0.00000 -0.00001 0.00000 0.00000 2.55558 R8 2.54012 0.00001 0.00003 0.00000 0.00003 2.54015 R9 2.73564 0.00000 0.00001 0.00000 0.00001 2.73564 R10 2.49452 0.00001 0.00002 0.00000 0.00002 2.49454 R11 2.56903 -0.00002 -0.00005 0.00000 -0.00005 2.56897 R12 2.49726 0.00001 0.00001 0.00000 0.00001 2.49727 R13 2.46221 0.00000 -0.00001 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00001 0.00000 0.00001 2.60715 R15 2.19180 0.00001 0.00001 0.00000 0.00001 2.19181 R16 2.04249 0.00000 -0.00001 0.00000 -0.00001 2.04248 R17 2.04179 0.00001 0.00002 0.00000 0.00002 2.04181 R18 2.93575 0.00001 0.00004 0.00000 0.00004 2.93579 R19 2.06052 -0.00001 -0.00002 0.00000 -0.00002 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95524 -0.00001 -0.00001 -0.00001 -0.00002 2.95522 R22 2.88412 0.00001 0.00001 0.00000 0.00001 2.88413 R23 2.90168 0.00000 0.00002 -0.00001 0.00002 2.90170 R24 2.84685 -0.00001 -0.00002 0.00001 -0.00001 2.84684 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06363 0.00000 0.00001 0.00000 0.00001 2.06364 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00001 0.00001 0.00000 0.00001 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78675 0.00000 -0.00001 -0.00001 -0.00001 2.78673 R32 2.71263 -0.00001 -0.00003 -0.00001 -0.00004 2.71259 R33 2.64607 0.00000 0.00001 0.00000 0.00001 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64534 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04923 0.00000 -0.00001 0.00000 -0.00001 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04821 0.00000 -0.00001 0.00000 -0.00001 2.04820 R39 2.64400 -0.00001 -0.00001 0.00000 -0.00001 2.64399 R40 2.61938 0.00000 0.00001 0.00000 0.00001 2.61939 R41 2.04844 0.00000 -0.00001 0.00000 -0.00001 2.04843 R42 2.04764 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 -0.00002 0.00000 -0.00002 2.63380 R44 2.63589 0.00002 0.00005 0.00000 0.00005 2.63594 R45 2.61783 0.00001 0.00002 0.00000 0.00003 2.61786 R46 2.04400 0.00000 -0.00001 0.00000 0.00000 2.04399 R47 2.61717 0.00001 0.00001 0.00000 0.00001 2.61718 R48 2.62743 0.00001 0.00003 0.00000 0.00003 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 -0.00001 0.00000 -0.00001 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91281 -0.00001 -0.00001 0.00000 -0.00001 1.91280 A4 2.11296 0.00000 -0.00002 0.00000 -0.00002 2.11294 A5 2.25553 0.00001 0.00004 0.00000 0.00003 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00001 0.00000 0.00001 1.78571 A8 1.95769 -0.00001 -0.00002 0.00000 -0.00002 1.95767 A9 2.00893 0.00001 0.00001 0.00000 0.00001 2.00895 A10 2.12279 0.00000 -0.00003 0.00000 -0.00003 2.12276 A11 2.15144 0.00000 0.00002 0.00000 0.00002 2.15146 A12 1.92894 0.00000 0.00000 0.00000 -0.00001 1.92894 A13 2.14438 0.00000 -0.00001 0.00000 0.00000 2.14437 A14 2.20984 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95456 -0.00001 -0.00006 0.00000 -0.00006 1.95450 A16 1.90066 0.00000 0.00002 0.00000 0.00002 1.90068 A17 1.86027 0.00000 -0.00002 0.00000 -0.00002 1.86024 A18 1.93133 0.00000 0.00000 0.00000 -0.00001 1.93132 A19 1.91784 0.00001 0.00003 0.00000 0.00003 1.91787 A20 1.89707 0.00000 0.00004 0.00000 0.00004 1.89710 A21 1.91357 0.00000 -0.00002 0.00000 -0.00002 1.91356 A22 1.92946 -0.00001 -0.00001 0.00001 0.00000 1.92946 A23 1.86956 0.00001 0.00006 0.00000 0.00006 1.86962 A24 1.91500 0.00000 0.00002 -0.00001 0.00000 1.91501 A25 1.90809 -0.00001 0.00000 -0.00001 -0.00001 1.90808 A26 1.92758 0.00000 -0.00005 0.00001 -0.00004 1.92754 A27 1.94413 0.00000 -0.00002 0.00000 -0.00002 1.94411 A28 1.92667 -0.00001 -0.00004 0.00000 -0.00004 1.92663 A29 1.88482 0.00001 0.00008 0.00000 0.00008 1.88489 A30 1.91486 0.00000 -0.00002 0.00000 -0.00002 1.91484 A31 1.90221 0.00000 0.00003 0.00000 0.00002 1.90223 A32 1.88995 0.00000 -0.00001 0.00001 -0.00001 1.88995 A33 1.92283 0.00000 -0.00001 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 -0.00001 -0.00001 1.92532 A35 1.92877 0.00000 0.00000 0.00000 -0.00001 1.92876 A36 1.89866 0.00000 0.00001 0.00000 0.00001 1.89868 A37 1.89667 0.00000 -0.00001 0.00000 -0.00001 1.89666 A38 1.89083 0.00000 0.00001 0.00000 0.00001 1.89084 A39 1.98475 0.00001 0.00002 0.00000 0.00002 1.98477 A40 2.14635 0.00000 0.00000 0.00001 0.00001 2.14636 A41 2.15199 -0.00001 -0.00003 0.00000 -0.00003 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10981 -0.00001 -0.00006 0.00000 -0.00007 2.10974 A44 2.24721 0.00001 0.00007 0.00000 0.00007 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08179 -0.00001 -0.00004 -0.00001 -0.00004 2.08174 A47 2.20840 0.00001 0.00004 0.00000 0.00004 2.20845 A48 2.11335 0.00001 0.00002 0.00000 0.00002 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07941 -0.00001 -0.00002 0.00000 -0.00002 2.07939 A51 2.10630 0.00000 0.00001 0.00000 0.00001 2.10631 A52 2.10026 0.00000 0.00002 0.00000 0.00002 2.10028 A53 2.07649 -0.00001 -0.00003 0.00000 -0.00003 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09922 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09181 0.00001 0.00004 0.00000 0.00004 2.09185 A58 2.09291 -0.00001 -0.00004 0.00000 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0.00022 0.00003 0.00025 -0.02881 D49 -3.13864 0.00000 0.00013 0.00003 0.00016 -3.13848 D50 2.04318 0.00000 0.00023 0.00003 0.00026 2.04344 D51 -1.06640 0.00000 0.00014 0.00003 0.00016 -1.06624 D52 -2.13129 0.00000 0.00022 0.00001 0.00024 -2.13106 D53 1.04231 0.00000 0.00013 0.00001 0.00014 1.04245 D54 1.00711 -0.00001 -0.00010 0.00001 -0.00009 1.00702 D55 3.10358 0.00000 -0.00009 0.00001 -0.00008 3.10350 D56 -1.08908 0.00000 -0.00008 0.00001 -0.00008 -1.08916 D57 -1.13156 0.00000 -0.00002 0.00002 0.00000 -1.13156 D58 0.96491 0.00000 -0.00001 0.00002 0.00001 0.96492 D59 3.05543 0.00000 0.00000 0.00001 0.00001 3.05545 D60 3.08497 0.00000 0.00000 0.00001 0.00001 3.08498 D61 -1.10174 0.00000 0.00001 0.00001 0.00002 -1.10173 D62 0.98878 0.00000 0.00001 0.00001 0.00002 0.98880 D63 2.36989 0.00000 -0.00020 -0.00007 -0.00027 2.36961 D64 -0.78727 0.00000 -0.00021 -0.00005 -0.00026 -0.78753 D65 -1.76430 0.00000 -0.00027 -0.00008 -0.00035 -1.76465 D66 1.36173 0.00000 -0.00028 -0.00005 -0.00033 1.36140 D67 0.30992 0.00000 -0.00026 -0.00008 -0.00034 0.30958 D68 -2.84724 0.00000 -0.00027 -0.00005 -0.00032 -2.84756 D69 -0.01459 0.00000 -0.00007 -0.00002 -0.00009 -0.01467 D70 3.13779 0.00000 -0.00015 -0.00001 -0.00016 3.13763 D71 3.10446 0.00000 -0.00002 -0.00002 -0.00004 3.10442 D72 -0.02636 0.00000 -0.00010 -0.00001 -0.00011 -0.02647 D73 2.83208 0.00000 -0.00009 -0.00005 -0.00013 2.83194 D74 -0.30735 0.00000 -0.00004 -0.00005 -0.00008 -0.30743 D75 -0.32079 0.00000 0.00000 -0.00006 -0.00006 -0.32085 D76 2.82297 0.00000 0.00004 -0.00006 -0.00001 2.82296 D77 3.13247 0.00000 0.00011 0.00001 0.00011 3.13258 D78 -0.02757 0.00000 0.00000 0.00001 0.00000 -0.02756 D79 -0.01128 0.00000 0.00006 0.00001 0.00006 -0.01121 D80 3.11187 0.00000 -0.00005 0.00000 -0.00004 3.11183 D81 -3.13621 0.00000 -0.00001 -0.00001 -0.00002 -3.13623 D82 -0.00099 0.00000 -0.00013 -0.00001 -0.00015 -0.00113 D83 0.00751 0.00000 0.00004 -0.00001 0.00003 0.00754 D84 -3.14046 0.00000 -0.00008 -0.00001 -0.00010 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-0.00006 0.00001 -0.00004 0.00176 D104 3.13858 0.00000 -0.00001 0.00001 0.00000 3.13858 D105 -0.02227 0.00000 0.00011 -0.00003 0.00008 -0.02219 D106 3.10848 0.00000 0.00022 -0.00003 0.00019 3.10867 D107 -3.13281 0.00000 0.00002 -0.00003 -0.00001 -3.13282 D108 -0.00206 0.00000 0.00012 -0.00003 0.00009 -0.00196 D109 3.13917 0.00000 0.00002 -0.00001 0.00001 3.13917 D110 -0.00037 0.00000 -0.00005 0.00001 -0.00004 -0.00042 D111 0.00243 0.00000 -0.00003 -0.00001 -0.00004 0.00239 D112 -3.13711 0.00000 -0.00010 0.00001 -0.00009 -3.13720 D113 -3.14046 0.00000 0.00003 0.00000 0.00003 -3.14043 D114 0.00063 0.00000 -0.00002 0.00000 -0.00002 0.00061 D115 -0.00093 0.00000 0.00010 -0.00002 0.00008 -0.00085 D116 3.14016 0.00000 0.00006 -0.00002 0.00003 3.14019 D117 0.00072 0.00000 -0.00004 0.00000 -0.00003 0.00069 D118 3.14122 0.00000 -0.00006 0.00000 -0.00005 3.14117 D119 -3.14036 0.00000 0.00001 0.00001 0.00002 -3.14034 D120 0.00013 0.00000 -0.00001 0.00001 0.00000 0.00013 D121 3.13174 0.00000 0.00002 0.00002 0.00004 3.13178 D122 0.00079 0.00000 -0.00008 0.00002 -0.00006 0.00074 D123 -0.00878 0.00000 0.00004 0.00002 0.00006 -0.00872 D124 -3.13972 0.00000 -0.00006 0.00002 -0.00004 -3.13976 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001109 0.000006 NO RMS Displacement 0.000249 0.000004 NO Predicted change in Energy=-1.405743D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992890 7.927681 6.677181 2 9 0 -2.007168 10.812286 2.835664 3 9 0 2.411878 9.469668 -0.000248 4 8 0 1.072980 8.393441 4.471032 5 7 0 1.117250 11.169549 5.084533 6 7 0 2.151536 10.906415 5.915122 7 7 0 2.699928 12.550460 4.462636 8 7 0 -0.511376 7.358140 6.486177 9 7 0 3.789819 4.282053 11.978657 10 6 0 3.071452 11.759049 5.503653 11 6 0 1.464377 12.145003 4.227307 12 6 0 -0.104933 10.396086 5.145243 13 6 0 -0.064516 9.168991 4.193334 14 6 0 -1.365198 8.319367 4.372082 15 6 0 -1.373701 7.104153 3.433473 16 6 0 -1.499362 7.859244 5.800289 17 6 0 -2.209245 7.235694 8.040501 18 6 0 -0.890932 7.007122 7.765297 19 6 0 2.997897 4.744393 11.268470 20 6 0 0.109709 6.429034 8.681376 21 6 0 -0.108331 6.398606 10.064206 22 6 0 0.832896 5.843792 10.916358 23 6 0 2.017557 5.316292 10.389635 24 6 0 2.251285 5.348958 9.010545 25 6 0 1.300597 5.902595 8.167329 26 6 0 0.062361 9.652406 2.751271 27 6 0 1.187880 9.325542 1.997016 28 6 0 1.313128 9.799835 0.701468 29 6 0 0.352784 10.600449 0.105781 30 6 0 -0.775753 10.932694 0.846871 31 6 0 -0.899395 10.457771 2.141270 32 1 0 4.042419 11.816353 5.974972 33 1 0 0.795137 12.524346 3.468589 34 1 0 0.904870 7.946692 5.320345 35 1 0 -2.219823 8.956927 4.135758 36 1 0 -2.757753 7.022094 8.945727 37 1 0 -1.011482 6.825792 10.485814 38 1 0 0.658351 5.825715 11.985921 39 1 0 3.169991 4.940425 8.605458 40 1 0 1.475391 5.924203 7.098170 41 1 0 1.961221 8.705538 2.430000 42 1 0 0.485285 10.954056 -0.909425 43 1 0 -1.559100 11.555980 0.432617 44 1 0 -0.946214 11.045154 4.900565 45 1 0 -0.210433 10.061360 6.177530 46 1 0 -0.494480 6.482307 3.614608 47 1 0 -2.270271 6.502740 3.599884 48 1 0 -1.364986 7.426558 2.389898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904064 0.000000 3 F 8.727961 5.419685 0.000000 4 O 4.649228 4.244119 4.789912 0.000000 5 N 5.471698 3.866139 5.515492 2.843435 0.000000 6 N 5.993221 5.175590 6.092916 3.092526 1.352356 7 N 7.660448 5.274943 5.430615 4.464061 2.190557 8 N 2.553188 5.243544 7.421434 2.764569 4.375370 9 N 9.348871 12.642916 13.126472 8.980488 10.104909 10 C 7.268617 5.814370 5.997436 4.048150 2.083765 11 C 6.607186 3.970444 5.091895 3.779790 1.344189 12 C 4.096358 3.020906 5.802471 2.419221 1.447640 13 C 4.035557 2.884022 4.879454 1.404454 2.488582 14 C 2.848909 2.997891 5.891245 2.441309 3.846254 15 C 3.717743 3.809055 5.631760 2.953817 5.045619 16 C 1.733277 4.215130 7.178962 2.944356 4.279846 17 C 1.718018 6.318478 9.539343 4.985427 5.939573 18 C 2.539617 6.326653 8.790699 4.078114 5.342761 19 C 8.191629 11.531791 12.233383 7.951479 9.113756 20 C 3.986084 7.606998 9.482407 4.744869 6.035305 21 C 4.704326 8.679744 10.820172 6.054623 7.004362 22 C 6.078639 9.901995 11.610877 6.935458 7.902831 23 C 6.760639 10.171865 11.196236 6.737279 7.950804 24 C 6.292517 9.279629 9.909613 5.591462 7.111883 25 C 4.975494 7.966996 8.981552 4.463041 6.105575 26 C 5.265169 2.373899 3.622773 2.358797 2.976344 27 C 6.429370 3.622440 2.346915 2.646274 3.596958 28 C 7.599730 4.074827 1.344868 4.030537 4.596275 29 C 7.843502 3.614763 2.351548 4.944187 5.069147 30 C 6.923750 2.342259 3.608192 4.795848 4.647293 31 C 5.599872 1.354630 4.065339 3.685039 3.638169 32 H 8.069104 6.889187 6.623356 4.774488 3.125357 33 H 6.765615 3.344347 4.896707 4.259867 2.133191 34 H 4.127214 4.781760 5.735787 0.974258 3.238444 35 H 2.848827 2.275483 6.230739 3.357451 4.114842 36 H 2.453910 7.229232 10.618200 6.047975 6.864827 37 H 4.432361 8.683797 11.343147 6.555922 7.250763 38 H 6.777355 10.756304 12.649961 7.952276 8.740498 39 H 7.114988 9.724826 9.754330 5.780506 7.443967 40 H 4.914945 7.361421 7.989673 3.627798 5.629978 41 H 6.571669 4.511215 2.587101 2.247708 3.718895 42 H 8.877683 4.500902 2.596492 5.987609 6.031032 43 H 7.363076 2.555090 4.506522 5.765266 5.380753 44 H 4.130846 2.333166 6.146293 3.360540 2.075380 45 H 3.541794 3.867844 6.737326 2.709472 2.045842 46 H 4.208386 4.652278 5.517104 2.615879 5.169970 47 H 3.467333 4.384683 6.609549 3.938397 5.954711 48 H 4.613241 3.474804 4.914449 3.348083 5.237608 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472969 6.431747 0.000000 9 N 9.128669 11.226976 7.624299 0.000000 10 C 1.320052 1.359441 5.759341 9.917016 0.000000 11 C 2.203408 1.321499 5.649792 11.283488 2.088232 12 C 2.438196 3.602016 3.345506 9.962231 3.474989 13 C 3.300618 4.375957 2.955671 9.967413 4.273129 14 C 4.630465 5.868185 2.474342 10.036638 5.726755 15 C 5.748310 6.878654 3.182313 10.375277 6.761145 16 C 4.756836 6.436681 1.302945 8.885042 6.015714 17 C 6.083406 8.071420 2.305140 7.760273 7.401493 18 C 5.280553 7.384473 1.379647 6.862058 6.587589 19 C 8.206410 10.360639 6.482052 1.159856 9.079863 20 C 5.645189 7.872665 2.463308 5.387467 6.875966 21 C 6.530102 8.781185 3.726317 4.831200 7.722953 22 C 7.237494 9.492930 4.871019 3.508689 8.324588 23 C 7.161612 9.377000 5.079531 2.595295 8.154301 24 C 6.362147 8.529148 4.247534 3.509283 7.352566 25 C 5.552904 7.738022 2.868472 4.832040 6.673016 26 C 3.993387 4.276008 4.420673 11.308373 4.590009 27 C 4.333514 4.331935 5.187553 11.482161 4.665437 28 C 5.395335 4.861639 6.538620 12.796676 5.476423 29 C 6.089135 5.319193 7.208939 13.881662 6.153904 30 C 5.852937 5.269846 6.681998 13.747441 6.096677 31 C 4.873542 4.766886 5.351307 12.526069 5.363447 32 H 2.099288 2.151362 6.393281 9.637102 1.080834 33 H 3.231569 2.148729 6.123928 12.219852 3.147820 34 H 3.266174 5.015235 1.926476 8.129307 4.388821 35 H 5.106410 6.101170 3.316532 10.930752 6.141712 36 H 6.955115 8.969237 3.347913 7.718627 8.262339 37 H 6.895462 9.100828 4.065784 5.634863 8.113526 38 H 8.055911 10.295146 5.827845 3.491280 9.113029 39 H 6.623306 8.677359 4.887654 3.492294 7.491631 40 H 5.165191 7.235524 2.525461 5.645564 6.255823 41 H 4.126276 4.411430 4.937792 10.681192 4.472571 42 H 7.025177 6.025959 8.283651 14.884161 6.961598 43 H 6.651964 5.947215 7.440778 14.657149 6.870129 44 H 3.262611 3.968889 4.036994 10.875153 4.124925 45 H 2.522275 4.196031 2.737375 9.113478 3.755932 46 H 5.645042 6.909839 3.002212 9.651615 6.642919 47 H 6.656204 7.875413 3.486561 10.576388 7.732213 48 H 6.074746 6.861060 4.184834 11.331559 6.938871 11 12 13 14 15 11 C 0.000000 12 C 2.522707 0.000000 13 C 3.345940 1.553553 0.000000 14 C 4.760561 2.549276 1.563837 0.000000 15 C 5.839094 3.921319 2.560255 1.535513 0.000000 16 C 5.442954 2.968010 2.521215 1.506482 2.487522 17 C 7.220614 4.774801 4.810217 3.917149 4.684030 18 C 6.668034 4.355176 4.256238 3.668900 4.359722 19 C 10.329506 8.891743 8.888925 8.909389 9.277204 20 C 7.371985 5.318629 5.261201 4.931402 5.495159 21 C 8.340496 6.338458 6.491848 6.137533 6.787162 22 C 9.211267 7.410039 7.553896 7.334006 7.902604 23 C 9.214749 7.603481 7.587652 7.528110 7.942623 24 C 8.347743 6.779810 6.569711 6.589204 6.879314 25 C 7.383648 5.594638 5.322171 5.229833 5.568214 26 C 3.218287 2.512399 1.526216 2.538099 3.003542 27 C 3.605552 3.567739 2.533144 3.629260 3.682346 28 C 4.237243 4.702505 3.806442 4.778977 4.685040 29 C 4.539633 5.064331 4.351012 5.133822 5.126243 30 C 4.232637 4.383372 3.849067 4.427644 4.658945 31 C 3.575712 3.107865 2.562995 3.125102 3.625122 32 H 3.131876 4.461630 5.200930 6.636301 7.615668 33 H 1.080479 2.854958 3.538739 4.813024 5.838115 34 H 4.374197 2.655164 1.924546 2.488232 3.076043 35 H 4.872940 2.750091 2.166480 1.092116 2.154506 36 H 8.144572 5.732796 5.869235 4.953822 5.683949 37 H 8.578625 6.487722 6.781049 6.303460 7.067121 38 H 10.038883 8.262310 8.510255 8.263389 8.883018 39 H 8.601352 7.243096 6.914451 7.064464 7.216390 40 H 6.851301 5.129238 4.619310 4.608395 4.789531 41 H 3.912427 3.807820 2.725389 3.871159 3.833158 42 H 5.363114 6.108903 5.433866 6.185483 6.094124 43 H 4.887539 5.066439 4.698350 5.102220 5.371989 44 H 2.733842 1.090372 2.190333 2.807981 4.226889 45 H 3.309067 1.090316 2.180516 2.761823 4.198584 46 H 6.023176 4.220457 2.781737 2.169494 1.092031 47 H 6.795321 4.715397 3.510902 2.171539 1.092350 48 H 5.800439 4.242377 2.824833 2.173974 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431316 0.000000 18 C 2.226558 1.365991 0.000000 19 C 7.734898 6.613674 5.702206 0.000000 20 C 3.596565 2.537512 1.474676 4.227611 0.000000 21 C 4.716929 3.034788 2.503545 3.719587 1.400245 22 C 5.972909 4.411640 3.775461 2.453546 2.420878 23 C 6.316441 5.202729 4.266774 1.435439 2.792172 24 C 5.538469 4.939341 3.764794 2.453805 2.421005 25 C 4.155855 3.756624 2.486847 3.720126 1.399856 26 C 3.866642 6.243128 5.748631 10.259076 6.749705 27 C 4.882231 7.240968 6.555120 10.498711 7.364297 28 C 6.137912 8.534830 7.909160 11.834588 8.745825 29 C 6.585748 8.991404 8.551434 12.880048 9.539425 30 C 5.874185 8.214074 7.955375 12.694299 9.080003 31 C 4.527772 6.848241 6.598237 11.451522 7.747387 32 H 6.811797 8.020733 7.118422 8.895210 7.198197 33 H 5.697783 7.609109 7.193351 11.234677 8.049583 34 H 2.453228 4.195530 3.175765 7.072176 3.772545 35 H 2.120056 4.267291 4.329117 9.790079 5.699089 36 H 3.489720 1.079778 2.208769 6.611397 2.940058 37 H 4.822883 2.753582 2.729217 4.584745 2.161130 38 H 6.859520 5.077154 4.648620 2.675344 3.403677 39 H 6.179914 5.875679 4.633379 2.675758 3.403975 40 H 3.778628 4.023000 2.686495 4.593624 2.150926 41 H 4.904151 7.143595 6.283693 9.740838 6.905815 42 H 7.650945 10.059219 9.629282 13.898715 10.611332 43 H 6.517770 8.773110 8.654869 13.586010 9.854569 44 H 3.356412 5.095727 4.951308 9.788045 6.059544 45 H 2.579334 3.930687 3.508910 8.030017 4.423293 46 H 2.771812 4.805885 4.202478 8.590614 5.102943 47 H 2.697440 4.501113 4.416746 9.468505 5.611711 48 H 3.440355 5.716512 5.412538 10.249771 6.538538 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399684 0.000000 24 C 2.789221 2.426688 1.399138 0.000000 25 C 2.414383 2.789151 2.407577 1.386122 0.000000 26 C 8.005958 9.042561 8.998293 7.905034 6.702835 27 C 8.679093 9.581401 9.338013 8.132258 7.057055 28 C 10.062294 10.964711 10.698549 9.472655 8.421859 29 C 10.818426 11.820528 11.681243 10.510817 9.378526 30 C 10.293817 11.396457 11.419759 10.343434 9.121525 31 C 8.937310 10.064383 10.147854 9.122153 7.867844 32 H 7.956290 8.389864 8.114192 7.365464 6.877249 33 H 9.046718 10.005023 10.067335 9.182583 8.135185 34 H 5.091892 5.978522 5.818486 4.709419 3.527074 35 H 6.793372 8.061467 8.385738 7.534706 6.162457 36 H 2.942647 4.261989 5.272402 5.281482 4.281284 37 H 1.084400 2.133406 3.385693 3.873385 3.401966 38 H 2.146857 1.083862 2.157564 3.408460 3.872988 39 H 3.873194 3.408570 2.157004 1.083981 2.147641 40 H 3.395674 3.872703 3.390758 2.142451 1.083569 41 H 8.239301 9.026682 8.651356 7.392857 6.419491 42 H 11.896432 12.887389 12.720103 11.530034 10.419667 43 H 11.021377 12.176189 12.282850 11.252866 9.998220 44 H 6.996831 8.149182 8.469575 7.717680 6.493522 45 H 5.341576 6.429067 6.724688 6.024346 4.851580 46 H 6.461689 7.448838 7.319215 6.159532 4.928046 47 H 6.817058 7.974626 8.117502 7.144993 5.828621 48 H 7.844161 8.946304 8.938155 7.824756 6.542668 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405794 1.385311 0.000000 29 C 2.825199 2.428898 1.384950 0.000000 30 C 2.443013 2.785969 2.380742 1.390395 0.000000 31 C 1.394880 2.378964 2.720509 2.394061 1.384308 32 H 5.560196 5.493329 6.270982 7.038411 7.091759 33 H 3.049516 3.542898 3.917683 3.899428 3.445934 34 H 3.196783 3.609132 4.993480 5.876981 5.634951 35 H 2.758417 4.040116 4.998658 5.055709 4.099484 36 H 7.296771 8.316157 9.604984 10.031187 9.209374 37 H 8.304580 9.118423 10.487239 11.128987 10.480049 38 H 10.013867 10.597519 11.981704 12.807388 12.337598 39 H 8.132135 8.174931 9.462286 10.593254 10.567490 40 H 5.898447 6.137877 7.480952 8.486520 8.320538 41 H 2.146029 1.081635 2.146004 3.402903 3.867498 42 H 3.908178 3.404865 2.147680 1.083161 2.162233 43 H 3.410116 3.868863 3.377280 2.162213 1.083386 44 H 2.752533 3.992746 4.928272 4.987496 4.058835 45 H 3.461346 4.469161 5.690070 6.121599 5.430906 46 H 3.332409 3.678440 4.770726 5.476205 5.248373 47 H 4.010201 4.743016 5.666780 5.990024 5.425601 48 H 2.668766 3.205873 3.956707 4.271008 3.875709 31 32 33 34 35 31 C 0.000000 32 H 6.400355 0.000000 33 H 2.983948 4.162697 0.000000 34 H 4.434795 5.024642 4.939227 0.000000 35 H 2.823835 7.125638 4.718218 3.491065 0.000000 36 H 7.845890 8.834741 8.537965 5.235750 5.212365 37 H 9.101387 8.413996 9.218397 5.622357 6.806251 38 H 10.990890 9.136256 10.836757 6.999230 8.928239 39 H 9.422671 7.413432 9.462727 4.996036 8.072212 40 H 7.124865 6.524465 7.562968 2.752565 5.623869 41 H 3.367018 5.155131 4.125738 3.169515 4.522603 42 H 3.386795 7.796902 4.661419 6.930392 6.063003 43 H 2.135596 7.884321 3.961982 6.556523 4.572186 44 H 2.821510 5.160966 2.696455 3.633621 2.562753 45 H 4.113782 4.605191 3.796819 2.539781 3.070221 46 H 4.258990 7.389643 6.179860 2.648045 3.061397 47 H 4.432733 8.586360 6.758233 3.889280 2.512517 48 H 3.076824 7.833460 5.640670 3.743034 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336636 0.000000 38 H 4.726931 2.457400 0.000000 39 H 6.291842 4.957324 4.303441 0.000000 40 H 4.747456 4.298085 4.956548 2.472126 0.000000 41 H 8.219331 8.790140 10.065112 7.333040 5.455609 42 H 11.095118 12.212058 13.878753 11.571707 9.507961 43 H 9.719358 11.123909 13.085559 11.529319 9.238758 44 H 5.985818 7.000164 8.945359 8.242396 6.076000 45 H 4.836206 5.447191 7.241054 6.598944 4.561320 46 H 5.816752 6.899185 8.475790 6.380778 4.040678 47 H 5.393089 7.007493 8.908469 7.555994 5.157779 48 H 6.714334 8.125869 9.936813 8.085793 5.700231 41 42 43 44 45 41 H 0.000000 42 H 4.287887 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475564 5.984436 4.538627 0.000000 45 H 4.538537 7.176759 6.087432 1.771967 0.000000 46 H 3.518029 6.436098 6.082815 4.762072 4.411221 47 H 4.911871 6.909499 6.006045 4.906977 4.852934 48 H 3.563854 5.172261 4.573921 4.424145 4.756189 46 47 48 46 H 0.000000 47 H 1.775969 0.000000 48 H 1.774628 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319167 0.0729740 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4821669722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4397107295 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000236 0.000090 -0.000045 Rot= 1.000000 -0.000002 -0.000004 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1619 1400. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3632. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2708 2643. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000292 0.000001680 0.000000077 2 9 0.000000075 0.000002577 0.000001318 3 9 -0.000003388 -0.000000307 0.000000223 4 8 -0.000002754 -0.000000988 0.000000986 5 7 0.000003169 -0.000001561 -0.000000556 6 7 0.000000112 0.000000745 -0.000001252 7 7 0.000002508 -0.000000917 0.000000158 8 7 -0.000001131 0.000002924 -0.000000810 9 7 -0.000001183 -0.000002197 -0.000003227 10 6 0.000001786 -0.000002891 -0.000002028 11 6 0.000002930 0.000001492 0.000001449 12 6 -0.000000484 0.000000774 0.000001704 13 6 0.000001381 0.000001718 0.000001453 14 6 -0.000000720 -0.000000620 0.000001952 15 6 -0.000001489 0.000001165 0.000000164 16 6 -0.000000435 0.000002160 -0.000000666 17 6 -0.000001096 0.000001745 0.000001899 18 6 0.000000406 -0.000001235 -0.000001548 19 6 0.000002753 -0.000004858 0.000001276 20 6 -0.000000041 -0.000000979 0.000001805 21 6 0.000000455 -0.000000821 0.000000496 22 6 -0.000000455 0.000000283 -0.000000785 23 6 -0.000000826 -0.000000903 -0.000001727 24 6 -0.000001389 -0.000001577 -0.000002382 25 6 0.000000534 -0.000001591 -0.000001124 26 6 0.000000811 -0.000001668 -0.000000504 27 6 -0.000001153 0.000000254 -0.000000850 28 6 0.000001415 -0.000000212 0.000000555 29 6 -0.000001167 0.000000962 0.000000192 30 6 -0.000000552 0.000001301 0.000000163 31 6 0.000000044 0.000001133 0.000000502 32 1 0.000002460 -0.000002158 -0.000001181 33 1 0.000002427 -0.000001179 0.000000924 34 1 0.000000194 0.000000287 -0.000001776 35 1 -0.000000136 0.000001369 0.000001769 36 1 0.000000954 0.000001644 0.000001407 37 1 0.000000922 0.000000345 0.000000027 38 1 0.000000847 -0.000001608 -0.000000338 39 1 -0.000000656 -0.000002399 -0.000001701 40 1 -0.000000943 -0.000000466 -0.000000739 41 1 -0.000001388 0.000000081 -0.000000845 42 1 -0.000001173 0.000000643 0.000000190 43 1 -0.000000415 0.000002008 0.000000854 44 1 0.000001924 0.000000350 0.000001604 45 1 0.000001029 0.000000458 0.000000372 46 1 -0.000002411 0.000000695 -0.000000303 47 1 -0.000002064 0.000001205 0.000000310 48 1 -0.000001978 0.000001137 0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004858 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002756 RMS 0.000000650 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 DE= -1.36D-08 DEPred=-1.41D-08 R= 9.65D-01 Trust test= 9.65D-01 RLast= 1.25D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00097 0.00277 0.00367 0.00382 0.00509 Eigenvalues --- 0.00576 0.00863 0.00941 0.01219 0.01290 Eigenvalues --- 0.01480 0.01488 0.01656 0.01744 0.01874 Eigenvalues --- 0.01894 0.01964 0.02015 0.02065 0.02132 Eigenvalues --- 0.02146 0.02169 0.02207 0.02244 0.02290 Eigenvalues --- 0.02302 0.02401 0.02700 0.02746 0.03035 Eigenvalues --- 0.03086 0.03185 0.03392 0.04270 0.04421 Eigenvalues --- 0.04787 0.04959 0.05090 0.05161 0.05336 Eigenvalues --- 0.05439 0.05646 0.05876 0.06609 0.06665 Eigenvalues --- 0.07696 0.07794 0.08372 0.08734 0.10994 Eigenvalues --- 0.11506 0.12042 0.13086 0.13552 0.13813 Eigenvalues --- 0.14110 0.14310 0.14518 0.14530 0.14715 Eigenvalues --- 0.15292 0.15600 0.15794 0.15826 0.16008 Eigenvalues --- 0.16756 0.17493 0.17530 0.18848 0.19345 Eigenvalues --- 0.19673 0.20442 0.20711 0.20969 0.21728 Eigenvalues --- 0.21831 0.22352 0.22488 0.22769 0.23129 Eigenvalues --- 0.23594 0.24574 0.25317 0.25635 0.25756 Eigenvalues --- 0.26473 0.27910 0.28334 0.28911 0.29893 Eigenvalues --- 0.30352 0.31371 0.32125 0.33074 0.33099 Eigenvalues --- 0.33732 0.34023 0.34495 0.34622 0.34840 Eigenvalues --- 0.35134 0.35187 0.35469 0.35498 0.35555 Eigenvalues --- 0.35652 0.35806 0.35921 0.36489 0.36862 Eigenvalues --- 0.37191 0.37630 0.38243 0.38535 0.39841 Eigenvalues --- 0.40666 0.41121 0.42294 0.42491 0.42999 Eigenvalues --- 0.43808 0.44964 0.45274 0.45570 0.46026 Eigenvalues --- 0.46923 0.48360 0.48595 0.48825 0.49901 Eigenvalues --- 0.50242 0.51085 0.51964 0.53987 0.58665 Eigenvalues --- 0.59930 0.63661 1.25999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 257 256 255 254 253 RFO step: Lambda=-2.33249053D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.16877 0.01380 0.12510 0.40979 0.28253 Iteration 1 RMS(Cart)= 0.00006731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24658 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 -0.00001 0.00000 0.00000 2.54143 R5 2.65403 0.00000 -0.00001 0.00000 0.00000 2.65403 R6 1.84108 0.00000 -0.00001 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73564 0.00000 0.00000 0.00000 0.00001 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00001 0.00000 0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00001 2.90171 R24 2.84684 0.00000 -0.00001 0.00000 -0.00001 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78673 0.00000 0.00001 0.00000 0.00001 2.78674 R32 2.71259 0.00000 0.00001 0.00000 0.00001 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00001 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 -0.00001 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 -0.00001 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86024 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00001 0.00000 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 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0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14191 0.00000 -0.00001 0.00000 -0.00001 3.14190 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12765 0.00000 -0.00002 0.00000 -0.00002 3.12763 D3 0.00808 0.00000 -0.00001 0.00000 -0.00001 0.00807 D4 -3.11307 0.00000 -0.00001 0.00000 -0.00001 -3.11308 D5 1.26407 0.00000 -0.00002 0.00000 -0.00002 1.26405 D6 -0.84938 0.00000 -0.00002 -0.00001 -0.00003 -0.84941 D7 -2.95041 0.00000 -0.00002 0.00000 -0.00001 -2.95042 D8 0.00510 0.00000 -0.00001 0.00000 -0.00001 0.00509 D9 3.08665 0.00000 0.00000 0.00000 0.00000 3.08664 D10 -0.00611 0.00000 0.00001 0.00000 0.00001 -0.00610 D11 -3.14018 0.00000 -0.00001 -0.00001 -0.00002 -3.14020 D12 -3.08129 0.00000 0.00000 0.00000 0.00000 -3.08129 D13 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0.00004 -0.00002 0.00002 -2.84753 D69 -0.01467 0.00000 0.00002 0.00000 0.00001 -0.01466 D70 3.13763 0.00000 0.00001 0.00000 0.00001 3.13764 D71 3.10442 0.00000 0.00002 0.00000 0.00002 3.10444 D72 -0.02647 0.00000 0.00001 0.00001 0.00002 -0.02645 D73 2.83194 0.00000 0.00004 0.00001 0.00005 2.83199 D74 -0.30743 0.00000 0.00004 0.00000 0.00004 -0.30739 D75 -0.32085 0.00000 0.00005 0.00000 0.00005 -0.32080 D76 2.82296 0.00000 0.00004 0.00000 0.00004 2.82300 D77 3.13258 0.00000 -0.00001 -0.00001 -0.00002 3.13256 D78 -0.02756 0.00000 -0.00001 -0.00001 -0.00001 -0.02758 D79 -0.01121 0.00000 -0.00001 0.00000 -0.00001 -0.01122 D80 3.11183 0.00000 0.00000 0.00000 -0.00001 3.11182 D81 -3.13623 0.00000 0.00002 0.00000 0.00002 -3.13621 D82 -0.00113 0.00000 0.00002 0.00000 0.00002 -0.00111 D83 0.00754 0.00000 0.00001 0.00000 0.00001 0.00755 D84 -3.14056 0.00000 0.00001 0.00000 0.00001 -3.14054 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13919 0.00000 0.00001 0.00000 0.00001 3.13921 D87 -3.11601 0.00000 -0.00001 0.00001 0.00000 -3.11601 D88 0.01590 0.00000 0.00001 0.00001 0.00001 0.01591 D89 3.13798 0.00000 0.00001 0.00000 0.00001 3.13799 D90 0.00041 0.00000 0.00001 0.00000 0.00001 0.00041 D91 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D92 -3.13153 0.00000 -0.00001 0.00000 -0.00001 -3.13153 D93 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D94 0.00316 0.00000 0.00000 -0.00001 -0.00001 0.00315 D95 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00403 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 D98 -3.13508 0.00000 -0.00001 0.00000 0.00000 -3.13508 D99 3.13842 0.00000 -0.00001 0.00000 0.00000 3.13841 D100 0.00335 0.00000 -0.00001 0.00000 -0.00001 0.00334 D101 -3.10962 0.00000 -0.00001 -0.00001 -0.00002 -3.10964 D102 0.02719 0.00000 -0.00001 0.00000 -0.00002 0.02718 D103 0.00176 0.00000 -0.00001 0.00000 -0.00001 0.00175 D104 3.13858 0.00000 -0.00001 0.00000 -0.00001 3.13857 D105 -0.02219 0.00000 0.00002 0.00001 0.00003 -0.02216 D106 3.10867 0.00000 0.00003 0.00000 0.00003 3.10870 D107 -3.13282 0.00000 0.00002 0.00000 0.00002 -3.13280 D108 -0.00196 0.00000 0.00003 0.00000 0.00002 -0.00194 D109 3.13917 0.00000 0.00001 0.00000 0.00001 3.13918 D110 -0.00042 0.00000 -0.00001 0.00000 -0.00001 -0.00042 D111 0.00239 0.00000 0.00001 0.00000 0.00001 0.00240 D112 -3.13720 0.00000 -0.00001 0.00000 -0.00001 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00085 0.00000 0.00002 0.00000 0.00002 -0.00083 D116 3.14019 0.00000 0.00002 0.00000 0.00002 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14034 0.00000 0.00000 0.00000 -0.00001 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 -0.00001 0.00012 D121 3.13178 0.00000 -0.00001 0.00000 -0.00001 3.13177 D122 0.00074 0.00000 -0.00002 0.00000 -0.00002 0.00072 D123 -0.00872 0.00000 -0.00001 0.00000 -0.00001 -0.00873 D124 -3.13976 0.00000 -0.00002 0.00000 -0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000349 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-3.970537D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992895 7.927641 6.677165 2 9 0 -2.007174 10.812293 2.835675 3 9 0 2.411849 9.469666 -0.000264 4 8 0 1.072986 8.393453 4.471028 5 7 0 1.117291 11.169570 5.084512 6 7 0 2.151604 10.906415 5.915059 7 7 0 2.699957 12.550484 4.462586 8 7 0 -0.511358 7.358189 6.486198 9 7 0 3.789766 4.281983 11.978689 10 6 0 3.071514 11.759046 5.503570 11 6 0 1.464394 12.145044 4.227299 12 6 0 -0.104898 10.396112 5.145256 13 6 0 -0.064503 9.169016 4.193345 14 6 0 -1.365186 8.319389 4.372097 15 6 0 -1.373692 7.104175 3.433485 16 6 0 -1.499349 7.859267 5.800300 17 6 0 -2.209252 7.235659 8.040489 18 6 0 -0.890927 7.007127 7.765303 19 6 0 2.997854 4.744341 11.268504 20 6 0 0.109709 6.429040 8.681394 21 6 0 -0.108388 6.398520 10.064213 22 6 0 0.832825 5.843691 10.916370 23 6 0 2.017530 5.316270 10.389663 24 6 0 2.251317 5.349036 9.010584 25 6 0 1.300643 5.902688 8.167364 26 6 0 0.062361 9.652421 2.751276 27 6 0 1.187878 9.325564 1.997016 28 6 0 1.313103 9.799831 0.701457 29 6 0 0.352733 10.600405 0.105758 30 6 0 -0.775800 10.932650 0.846854 31 6 0 -0.899412 10.457764 2.141270 32 1 0 4.042501 11.816333 5.974851 33 1 0 0.795132 12.524393 3.468606 34 1 0 0.904891 7.946720 5.320350 35 1 0 -2.219815 8.956947 4.135779 36 1 0 -2.757765 7.022037 8.945707 37 1 0 -1.011574 6.825644 10.485808 38 1 0 0.658233 5.825531 11.985924 39 1 0 3.170058 4.940566 8.605512 40 1 0 1.475483 5.924377 7.098214 41 1 0 1.961236 8.705586 2.430004 42 1 0 0.485209 10.953979 -0.909463 43 1 0 -1.559166 11.555908 0.432591 44 1 0 -0.946181 11.045184 4.900599 45 1 0 -0.210376 10.061389 6.177546 46 1 0 -0.494461 6.482339 3.614601 47 1 0 -2.270250 6.502746 3.599906 48 1 0 -1.365000 7.426579 2.389909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904071 0.000000 3 F 8.727953 5.419682 0.000000 4 O 4.649237 4.244119 4.789911 0.000000 5 N 5.471771 3.866161 5.515478 2.843440 0.000000 6 N 5.993311 5.175606 6.092866 3.092510 1.352354 7 N 7.660523 5.274963 5.430606 4.464081 2.190559 8 N 2.553188 5.243531 7.421433 2.764567 4.375368 9 N 9.348876 12.642949 13.126539 8.980538 10.104981 10 C 7.268703 5.814386 5.997384 4.048145 2.083766 11 C 6.607250 3.970469 5.091915 3.779820 1.344189 12 C 4.096416 3.020931 5.802473 2.419222 1.447644 13 C 4.035573 2.884025 4.879453 1.404452 2.488581 14 C 2.848902 2.997884 5.891237 2.441302 3.846266 15 C 3.717711 3.809044 5.631740 2.953805 5.045624 16 C 1.733277 4.215121 7.178955 2.944355 4.279867 17 C 1.718019 6.318484 9.539343 4.985441 5.939642 18 C 2.539618 6.326653 8.790703 4.078125 5.342800 19 C 8.191634 11.531823 12.233447 7.951529 9.113826 20 C 3.986087 7.607005 9.482428 4.744892 6.035346 21 C 4.704326 8.679777 10.820223 6.054677 7.004472 22 C 6.078638 9.902032 11.610939 6.935517 7.902941 23 C 6.760641 10.171886 11.196284 6.737319 7.950861 24 C 6.292521 9.279625 9.909629 5.591468 7.111869 25 C 4.975500 7.966981 8.981551 4.463030 6.105542 26 C 5.265175 2.373900 3.622770 2.358794 2.976342 27 C 6.429374 3.622440 2.346912 2.646274 3.596939 28 C 7.599724 4.074826 1.344865 4.030536 4.596270 29 C 7.843487 3.614762 2.351546 4.944187 5.069171 30 C 6.923736 2.342259 3.608190 4.795849 4.647330 31 C 5.599870 1.354631 4.065336 3.685038 3.638191 32 H 8.069199 6.889201 6.623282 4.774475 3.125357 33 H 6.765658 3.344370 4.896753 4.259897 2.133186 34 H 4.127233 4.781762 5.735784 0.974256 3.238440 35 H 2.848818 2.275477 6.230734 3.357448 4.114860 36 H 2.453913 7.229241 10.618201 6.047990 6.864905 37 H 4.432358 8.683843 11.343209 6.555989 7.250915 38 H 6.777354 10.756359 12.650043 7.952352 8.740651 39 H 7.114993 9.724810 9.754333 5.780493 7.443909 40 H 4.914952 7.361377 7.989634 3.627733 5.629862 41 H 6.571681 4.511215 2.587097 2.247709 3.718854 42 H 8.877660 4.500900 2.596491 5.987609 6.031065 43 H 7.363056 2.555090 4.506520 5.765268 5.380803 44 H 4.130896 2.333207 6.146306 3.360542 2.075383 45 H 3.541880 3.867873 6.737324 2.709470 2.045846 46 H 4.208369 4.652261 5.517066 2.615858 5.169963 47 H 3.467286 4.384684 6.609530 3.938382 5.954724 48 H 4.613206 3.474788 4.914439 3.348085 5.237617 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472972 6.431756 0.000000 9 N 9.128762 11.227092 7.624314 0.000000 10 C 1.320052 1.359440 5.759347 9.917133 0.000000 11 C 2.203405 1.321499 5.649797 11.283578 2.088229 12 C 2.438197 3.602023 3.345492 9.962269 3.474992 13 C 3.300604 4.375964 2.955664 9.967450 4.273120 14 C 4.630470 5.868198 2.474339 10.036654 5.726760 15 C 5.748300 6.878659 3.182326 10.375287 6.761134 16 C 4.756862 6.436705 1.302944 8.885055 6.015739 17 C 6.083500 8.071499 2.305141 7.760273 7.401586 18 C 5.280611 7.384525 1.379647 6.862064 6.587649 19 C 8.206502 10.360749 6.482069 1.159855 9.079976 20 C 5.645249 7.872725 2.463316 5.387470 6.876032 21 C 6.530250 8.781326 3.726330 4.831207 7.723113 22 C 7.237642 9.493081 4.871032 3.508697 8.324755 23 C 7.161689 9.377090 5.079542 2.595298 8.154395 24 C 6.362129 8.529152 4.247540 3.509284 7.352557 25 C 5.552864 7.738001 2.868476 4.832040 6.672984 26 C 3.993365 4.276011 4.420667 11.308417 4.589989 27 C 4.333465 4.331920 5.187555 11.482218 4.665388 28 C 5.395299 4.861641 6.538617 12.796737 5.476388 29 C 6.089134 5.319232 7.208928 13.881720 6.153909 30 C 5.852955 5.269895 6.681983 13.747491 6.096701 31 C 4.873547 4.766911 5.351295 12.526112 5.363455 32 H 2.099290 2.151360 6.393290 9.637239 1.080835 33 H 3.231563 2.148729 6.123924 12.219929 3.147817 34 H 3.266155 5.015244 1.926482 8.129347 4.388810 35 H 5.106424 6.101186 3.316522 10.930763 6.141724 36 H 6.955223 8.969328 3.347914 7.718616 8.262449 37 H 6.895661 9.101015 4.065797 5.634871 8.113740 38 H 8.056113 10.295351 5.827861 3.491288 9.113257 39 H 6.623227 8.677308 4.887660 3.492291 7.491556 40 H 5.165046 7.235411 2.525454 5.645564 6.255683 41 H 4.126196 4.411388 4.937805 10.681254 4.472487 42 H 7.025186 6.026015 8.283638 14.884223 6.961617 43 H 6.652000 5.947282 7.440759 14.657197 6.870174 44 H 3.262615 3.968892 4.036971 10.875176 4.124930 45 H 2.522284 4.196036 2.737361 9.113503 3.755940 46 H 5.645017 6.909832 3.002244 9.651639 6.642893 47 H 6.656202 7.875425 3.486569 10.576369 7.732210 48 H 6.074737 6.861069 4.184849 11.331584 6.938862 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345956 1.553555 0.000000 14 C 4.760580 2.549290 1.563839 0.000000 15 C 5.839112 3.921332 2.560259 1.535516 0.000000 16 C 5.442976 2.968023 2.521215 1.506478 2.487522 17 C 7.220676 4.774846 4.810232 3.917144 4.684009 18 C 6.668073 4.355194 4.256246 3.668897 4.359717 19 C 10.329592 8.891780 8.888962 8.909406 9.277217 20 C 7.372030 5.318645 5.261216 4.931407 5.495164 21 C 8.340608 6.338525 6.491892 6.137545 6.787157 22 C 9.211384 7.410103 7.553943 7.334020 7.902601 23 C 9.214817 7.603507 7.587679 7.528121 7.942633 24 C 8.347742 6.779786 6.569708 6.589208 6.879335 25 C 7.383626 5.594600 5.322157 5.229832 5.568236 26 C 3.218309 2.512408 1.526217 2.538095 3.003533 27 C 3.605563 3.567738 2.533146 3.629261 3.682343 28 C 4.237272 4.702513 3.806443 4.778969 4.685019 29 C 4.539691 5.064356 4.351015 5.133803 5.126200 30 C 4.232703 4.383405 3.849071 4.427623 4.658900 31 C 3.575752 3.107890 2.562998 3.125089 3.625096 32 H 3.131873 4.461633 5.200917 6.636303 7.615649 33 H 1.080477 2.854958 3.538754 4.813037 5.838133 34 H 4.374212 2.655156 1.924545 2.488236 3.076050 35 H 4.872959 2.750112 2.166485 1.092115 2.154508 36 H 8.144643 5.732846 5.869253 4.953818 5.683925 37 H 8.578775 6.487820 6.781109 6.303474 7.067105 38 H 10.039044 8.262404 8.510319 8.263408 8.883010 39 H 8.601310 7.243044 6.914433 7.064467 7.216421 40 H 6.851202 5.129139 4.619254 4.608384 4.789568 41 H 3.912415 3.807805 2.725392 3.871171 3.833176 42 H 5.363186 6.108933 5.433868 6.185459 6.094070 43 H 4.887616 5.066481 4.698355 5.102194 5.371935 44 H 2.733843 1.090371 2.190336 2.807996 4.226907 45 H 3.309069 1.090316 2.180519 2.761847 4.198606 46 H 6.023184 4.220461 2.781733 2.169497 1.092031 47 H 6.795345 4.715417 3.510909 2.171546 1.092350 48 H 5.800463 4.242395 2.824846 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431316 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734912 6.613675 5.702213 0.000000 20 C 3.596570 2.537513 1.474679 4.227616 0.000000 21 C 4.716938 3.034779 2.503548 3.719592 1.400245 22 C 5.972919 4.411632 3.775464 2.453552 2.420878 23 C 6.316450 5.202726 4.266777 1.435443 2.792172 24 C 5.538474 4.939343 3.764796 2.453808 2.421005 25 C 4.155858 3.756631 2.486849 3.720129 1.399857 26 C 3.866638 6.243136 5.748636 10.259120 6.749720 27 C 4.882231 7.240978 6.555129 10.498767 7.364320 28 C 6.137905 8.534832 7.909164 11.834646 8.745843 29 C 6.585731 8.991398 8.551431 12.880103 9.539438 30 C 5.874166 8.214068 7.955371 12.694345 9.080013 31 C 4.527760 6.848243 6.598236 11.451562 7.747397 32 H 6.811824 8.020839 7.118490 8.895342 7.198274 33 H 5.697793 7.609149 7.193374 11.234749 8.049614 34 H 2.453237 4.195552 3.175783 7.072217 3.772569 35 H 2.120047 4.267283 4.329109 9.790091 5.699088 36 H 3.489721 1.079778 2.208769 6.611386 2.940053 37 H 4.822893 2.753567 2.729219 4.584751 2.161130 38 H 6.859533 5.077143 4.648624 2.675349 3.403678 39 H 6.179919 5.875685 4.633381 2.675759 3.403976 40 H 3.778625 4.023011 2.686495 4.593627 2.150926 41 H 4.904162 7.143613 6.283711 9.740900 6.905845 42 H 7.650923 10.059208 9.629276 13.898772 10.611343 43 H 6.517747 8.773099 8.654861 13.586054 9.854575 44 H 3.356416 5.095757 4.951312 9.788067 6.059546 45 H 2.579362 3.930752 3.508937 8.030043 4.423309 46 H 2.771824 4.805880 4.202489 8.590641 5.102964 47 H 2.697438 4.501074 4.416726 9.468490 5.611698 48 H 3.440353 5.716491 5.412536 10.249797 6.538549 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386121 0.000000 26 C 8.006002 9.042610 8.998325 7.905036 6.702824 27 C 8.679145 9.581460 9.338056 8.132270 7.057053 28 C 10.062343 10.964769 10.698593 9.472667 8.421855 29 C 10.818470 11.820582 11.681282 10.510825 9.378517 30 C 10.293856 11.396505 11.419791 10.343436 9.121513 31 C 8.937349 10.064427 10.147882 9.122153 7.867832 32 H 7.956473 8.390058 8.114302 7.365456 6.877216 33 H 9.046806 10.005118 10.067390 9.182579 8.135161 34 H 5.091944 5.978575 5.818520 4.709422 3.527063 35 H 6.793379 8.061475 8.385743 7.534705 6.162451 36 H 2.942622 4.261965 5.272390 5.281482 4.281289 37 H 1.084400 2.133406 3.385694 3.873386 3.401967 38 H 2.146858 1.083863 2.157564 3.408462 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147641 40 H 3.395675 3.872704 3.390759 2.142451 1.083569 41 H 8.239360 9.026748 8.651406 7.392876 6.419496 42 H 11.896475 12.887444 12.720143 11.530042 10.419657 43 H 11.021412 12.176233 12.282879 11.252866 9.998205 44 H 6.996877 8.149227 8.469585 7.717648 6.493477 45 H 5.341647 6.429129 6.724705 6.024310 4.851531 46 H 6.461700 7.448851 7.319240 6.159570 4.928087 47 H 6.817021 7.974589 8.117487 7.145002 5.828638 48 H 7.844164 8.946312 8.938175 7.824786 6.542697 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825200 2.428898 1.384950 0.000000 30 C 2.443015 2.785970 2.380742 1.390394 0.000000 31 C 1.394881 2.378963 2.720508 2.394060 1.384308 32 H 5.560168 5.493266 6.270931 7.038404 7.091775 33 H 3.049548 3.542927 3.917735 3.899513 3.446021 34 H 3.196782 3.609133 4.993479 5.876980 5.634950 35 H 2.758417 4.040119 4.998653 5.055693 4.099465 36 H 7.296781 8.316168 9.604987 10.031182 9.209370 37 H 8.304637 9.118486 10.487299 11.129043 10.480102 38 H 10.013934 10.597596 11.981783 12.807463 12.337666 39 H 8.132123 8.174929 9.462284 10.593248 10.567480 40 H 5.898398 6.137834 7.480910 8.486474 8.320491 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908179 3.404864 2.147680 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162212 1.083387 44 H 2.752552 3.992755 4.928292 4.987535 4.058884 45 H 3.461354 4.469159 5.690075 6.121621 5.430937 46 H 3.332387 3.678421 4.770687 5.476147 5.248318 47 H 4.010199 4.743017 5.666762 5.989985 5.425562 48 H 2.668766 3.205884 3.956694 4.270962 3.875655 31 32 33 34 35 31 C 0.000000 32 H 6.400356 0.000000 33 H 2.984000 4.162694 0.000000 34 H 4.434795 5.024627 4.939241 0.000000 35 H 2.823824 7.125649 4.718231 3.491068 0.000000 36 H 7.845895 8.834868 8.538012 5.235772 5.212358 37 H 9.101440 8.414238 9.218517 5.622420 6.806260 38 H 10.990953 9.136519 10.836891 6.999297 8.928253 39 H 9.422658 7.413346 9.462690 4.996021 8.072209 40 H 7.124817 6.524314 7.562879 2.752498 5.623854 41 H 3.367017 5.155031 4.125746 3.169518 4.522615 42 H 3.386794 7.796907 4.661518 6.930390 6.062983 43 H 2.135597 7.884360 3.962079 6.556523 4.572161 44 H 2.821550 5.160973 2.696448 3.633613 2.562778 45 H 4.113807 4.605201 3.796813 2.539770 3.070253 46 H 4.258955 7.389607 6.179870 2.648052 3.061398 47 H 4.432718 8.586349 6.758257 3.889281 2.512530 48 H 3.076796 7.833441 5.640697 3.743051 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336593 0.000000 38 H 4.726900 2.457403 0.000000 39 H 6.291847 4.957326 4.303442 0.000000 40 H 4.747471 4.298084 4.956549 2.472127 0.000000 41 H 8.219349 8.790209 10.065195 7.333044 5.455573 42 H 11.095108 12.212114 13.878830 11.571702 9.507914 43 H 9.719350 11.123957 13.085625 11.529307 9.238710 44 H 5.985855 7.000240 8.945432 8.242340 6.075906 45 H 4.836277 5.447301 7.241148 6.598877 4.561208 46 H 5.816744 6.899185 8.475797 6.380827 4.040737 47 H 5.393044 7.007438 8.908419 7.556020 5.157828 48 H 6.714308 8.125861 9.936817 8.085835 5.700271 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475560 5.984481 4.538687 0.000000 45 H 4.538521 7.176786 6.087473 1.771964 0.000000 46 H 3.518032 6.436030 6.082753 4.762080 4.411235 47 H 4.911889 6.909445 6.005994 4.907006 4.852963 48 H 3.563890 5.172202 4.573855 4.424169 4.756214 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319171 0.0729736 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4785126552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4360564990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000052 -0.000006 0.000004 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3673 3474. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3042 2472. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000247 0.000001890 0.000001090 2 9 0.000000494 0.000001883 0.000001248 3 9 -0.000001675 -0.000000497 -0.000000632 4 8 -0.000000263 -0.000000097 -0.000000361 5 7 0.000001549 -0.000000464 0.000000116 6 7 0.000001836 -0.000001067 -0.000000254 7 7 0.000001750 -0.000001402 -0.000000126 8 7 -0.000000538 0.000000453 0.000000262 9 7 0.000000001 -0.000003237 -0.000001912 10 6 0.000002108 -0.000001973 -0.000000704 11 6 0.000002111 -0.000000558 -0.000000226 12 6 0.000001163 0.000000491 0.000000282 13 6 -0.000000181 0.000000315 0.000000258 14 6 -0.000000688 0.000001088 0.000000614 15 6 -0.000001781 0.000001368 0.000000428 16 6 -0.000000466 0.000001124 0.000000601 17 6 0.000000071 0.000001326 0.000001210 18 6 0.000000026 0.000000387 0.000000107 19 6 -0.000000367 -0.000002160 -0.000001732 20 6 -0.000000024 -0.000000451 -0.000000064 21 6 0.000000495 -0.000000493 -0.000000159 22 6 0.000000637 -0.000000971 -0.000000570 23 6 0.000000035 -0.000002009 -0.000000911 24 6 -0.000000691 -0.000001817 -0.000001145 25 6 -0.000000560 -0.000000836 -0.000000830 26 6 -0.000000155 0.000000543 -0.000000168 27 6 -0.000000926 0.000000057 -0.000000140 28 6 -0.000000662 -0.000000181 0.000000021 29 6 -0.000000806 0.000000716 0.000000009 30 6 -0.000000476 0.000001480 0.000000848 31 6 -0.000000278 0.000001199 0.000001200 32 1 0.000002200 -0.000002393 -0.000000977 33 1 0.000001655 0.000000140 0.000000310 34 1 -0.000000568 -0.000000304 -0.000000200 35 1 -0.000000166 0.000001729 0.000001116 36 1 0.000000487 0.000001400 0.000000977 37 1 0.000000887 0.000000086 0.000000252 38 1 0.000000967 -0.000001099 -0.000000549 39 1 -0.000000989 -0.000002267 -0.000001637 40 1 -0.000001011 -0.000000968 -0.000000825 41 1 -0.000001158 -0.000000510 -0.000000642 42 1 -0.000000956 0.000000866 0.000000210 43 1 -0.000000159 0.000001950 0.000001147 44 1 0.000001408 0.000000850 0.000000769 45 1 0.000001291 0.000000098 0.000000413 46 1 -0.000002035 0.000000799 0.000000021 47 1 -0.000001965 0.000002026 0.000000757 48 1 -0.000001872 0.000001494 0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003237 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000373 RMS 0.000000096 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 DE= -3.13D-10 DEPred=-3.97D-10 R= 7.89D-01 Trust test= 7.89D-01 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00046 0.00154 0.00342 0.00389 0.00592 Eigenvalues --- 0.00709 0.00770 0.01051 0.01134 0.01336 Eigenvalues --- 0.01397 0.01634 0.01665 0.01707 0.01791 Eigenvalues --- 0.01916 0.01958 0.01986 0.02057 0.02137 Eigenvalues --- 0.02150 0.02179 0.02253 0.02293 0.02296 Eigenvalues --- 0.02374 0.02577 0.02630 0.02814 0.02880 Eigenvalues --- 0.03077 0.03226 0.03518 0.03875 0.04458 Eigenvalues --- 0.04662 0.04775 0.04859 0.05134 0.05291 Eigenvalues --- 0.05447 0.05526 0.05948 0.06057 0.07007 Eigenvalues --- 0.07713 0.07925 0.08402 0.08505 0.10456 Eigenvalues --- 0.11129 0.11947 0.12509 0.12990 0.13341 Eigenvalues --- 0.13801 0.14076 0.14337 0.14518 0.14680 Eigenvalues --- 0.14932 0.15487 0.15793 0.15819 0.15997 Eigenvalues --- 0.16253 0.17243 0.17434 0.18112 0.19338 Eigenvalues --- 0.19869 0.20439 0.20711 0.21033 0.21223 Eigenvalues --- 0.21750 0.22148 0.22428 0.22825 0.23376 Eigenvalues --- 0.23615 0.23950 0.24659 0.25546 0.25850 Eigenvalues --- 0.26807 0.26909 0.27096 0.28045 0.29143 Eigenvalues --- 0.29805 0.30644 0.31750 0.32682 0.32986 Eigenvalues --- 0.33832 0.34376 0.34422 0.34653 0.34879 Eigenvalues --- 0.35069 0.35180 0.35464 0.35518 0.35563 Eigenvalues --- 0.35654 0.35836 0.36207 0.36410 0.36587 Eigenvalues --- 0.36929 0.37443 0.37777 0.38819 0.39597 Eigenvalues --- 0.40043 0.40785 0.41819 0.42271 0.43197 Eigenvalues --- 0.44123 0.44460 0.45515 0.45995 0.46518 Eigenvalues --- 0.47631 0.47913 0.48280 0.49074 0.49642 Eigenvalues --- 0.49960 0.51583 0.52383 0.54429 0.58692 Eigenvalues --- 0.59664 0.64365 1.23477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 258 257 256 255 254 RFO step: Lambda=-4.99732256D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.77456 0.05205 0.00141 0.02984 0.14213 Iteration 1 RMS(Cart)= 0.00003554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24658 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86024 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91355 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92664 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92284 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 0.00000 0.00000 0.00000 0.00000 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 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0.00000 0.00000 -0.00001 -0.00001 3.10869 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 -0.00001 -0.00001 -0.00195 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 0.00240 0.00000 0.00000 0.00000 0.00000 0.00239 D112 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00084 D116 3.14021 0.00000 0.00000 -0.00001 -0.00001 3.14020 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00072 0.00000 0.00000 0.00001 0.00001 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.257989D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992917 7.927592 6.677153 2 9 0 -2.007183 10.812293 2.835673 3 9 0 2.411842 9.469672 -0.000265 4 8 0 1.072974 8.393454 4.471028 5 7 0 1.117306 11.169544 5.084518 6 7 0 2.151591 10.906388 5.915101 7 7 0 2.700016 12.550416 4.462609 8 7 0 -0.511369 7.358199 6.486201 9 7 0 3.789809 4.282063 11.978685 10 6 0 3.071528 11.758993 5.503621 11 6 0 1.464452 12.144995 4.227295 12 6 0 -0.104902 10.396114 5.145250 13 6 0 -0.064515 9.169016 4.193342 14 6 0 -1.365201 8.319393 4.372097 15 6 0 -1.373715 7.104187 3.433476 16 6 0 -1.499364 7.859263 5.800298 17 6 0 -2.209271 7.235614 8.040477 18 6 0 -0.890939 7.007116 7.765299 19 6 0 2.997886 4.744407 11.268502 20 6 0 0.109704 6.429043 8.681390 21 6 0 -0.108395 6.398510 10.064208 22 6 0 0.832831 5.843704 10.916367 23 6 0 2.017548 5.316309 10.389660 24 6 0 2.251335 5.349080 9.010581 25 6 0 1.300651 5.902716 8.167361 26 6 0 0.062349 9.652420 2.751271 27 6 0 1.187866 9.325562 1.997012 28 6 0 1.313096 9.799836 0.701456 29 6 0 0.352730 10.600419 0.105760 30 6 0 -0.775803 10.932663 0.846856 31 6 0 -0.899422 10.457768 2.141268 32 1 0 4.042504 11.816268 5.974925 33 1 0 0.795220 12.524341 3.468575 34 1 0 0.904876 7.946722 5.320352 35 1 0 -2.219827 8.956955 4.135784 36 1 0 -2.757788 7.021968 8.945686 37 1 0 -1.011591 6.825610 10.485806 38 1 0 0.658240 5.825542 11.985921 39 1 0 3.170084 4.940629 8.605508 40 1 0 1.475491 5.924408 7.098211 41 1 0 1.961220 8.705579 2.429998 42 1 0 0.485212 10.954003 -0.909456 43 1 0 -1.559165 11.555928 0.432597 44 1 0 -0.946170 11.045201 4.900582 45 1 0 -0.210397 10.061398 6.177540 46 1 0 -0.494486 6.482344 3.614579 47 1 0 -2.270275 6.502761 3.599897 48 1 0 -1.365029 7.426601 2.389903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904095 0.000000 3 F 8.727964 5.419683 0.000000 4 O 4.649246 4.244119 4.789914 0.000000 5 N 5.471807 3.866183 5.515469 2.843415 0.000000 6 N 5.993322 5.175629 6.092901 3.092507 1.352355 7 N 7.660561 5.275009 5.430587 4.464042 2.190559 8 N 2.553185 5.243528 7.421437 2.764565 4.375345 9 N 9.348877 12.642931 13.126512 8.980515 10.104910 10 C 7.268722 5.814422 5.997411 4.048126 2.083766 11 C 6.607301 3.970511 5.091872 3.779778 1.344190 12 C 4.096457 3.020931 5.802467 2.419218 1.447645 13 C 4.035590 2.884022 4.879455 1.404453 2.488575 14 C 2.848904 2.997881 5.891243 2.441305 3.846264 15 C 3.717695 3.809029 5.631744 2.953814 5.045618 16 C 1.733275 4.215124 7.178961 2.944358 4.279868 17 C 1.718018 6.318501 9.539352 4.985448 5.939665 18 C 2.539616 6.326658 8.790707 4.078126 5.342794 19 C 8.191634 11.531807 12.233425 7.951508 9.113761 20 C 3.986085 7.607004 9.482426 4.744887 6.035321 21 C 4.704328 8.679782 10.820225 6.054676 7.004458 22 C 6.078641 9.902029 11.610933 6.935509 7.902909 23 C 6.760641 10.171875 11.196269 6.737303 7.950807 24 C 6.292519 9.279611 9.909611 5.591448 7.111807 25 C 4.975497 7.966970 8.981538 4.463014 6.105490 26 C 5.265191 2.373899 3.622771 2.358796 2.976346 27 C 6.429385 3.622439 2.346913 2.646277 3.596934 28 C 7.599737 4.074826 1.344866 4.030538 4.596266 29 C 7.843505 3.614762 2.351547 4.944189 5.069172 30 C 6.923757 2.342259 3.608191 4.795850 4.647338 31 C 5.599890 1.354630 4.065337 3.685040 3.638205 32 H 8.069206 6.889238 6.623328 4.774461 3.125358 33 H 6.765727 3.344419 4.896664 4.259846 2.133187 34 H 4.127235 4.781759 5.735790 0.974257 3.238414 35 H 2.848826 2.275476 6.230742 3.357449 4.114864 36 H 2.453912 7.229263 10.618210 6.047998 6.864938 37 H 4.432364 8.683858 11.343220 6.555997 7.250923 38 H 6.777358 10.756357 12.650038 7.952345 8.740622 39 H 7.114990 9.724790 9.754306 5.780467 7.443833 40 H 4.914947 7.361364 7.989619 3.627713 5.629805 41 H 6.571687 4.511213 2.587099 2.247711 3.718842 42 H 8.877679 4.500901 2.596492 5.987611 6.031063 43 H 7.363081 2.555091 4.506521 5.765269 5.380814 44 H 4.130964 2.333205 6.146287 3.360539 2.075386 45 H 3.541915 3.867863 6.737326 2.709477 2.045845 46 H 4.208356 4.652248 5.517062 2.615871 5.169956 47 H 3.467255 4.384669 6.609535 3.938389 5.954718 48 H 4.613190 3.474764 4.914448 3.348096 5.237610 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472936 6.431721 0.000000 9 N 9.128664 11.226964 7.624312 0.000000 10 C 1.320052 1.359440 5.759306 9.916999 0.000000 11 C 2.203406 1.321499 5.649773 11.283485 2.088229 12 C 2.438198 3.602025 3.345489 9.962241 3.474994 13 C 3.300612 4.375958 2.955662 9.967432 4.273123 14 C 4.630467 5.868197 2.474340 10.036650 5.726758 15 C 5.748303 6.878650 3.182341 10.375306 6.761133 16 C 4.756851 6.436702 1.302944 8.885054 6.015727 17 C 6.083496 8.071516 2.305141 7.760278 7.401584 18 C 5.280582 7.384504 1.379647 6.862065 6.587616 19 C 8.206408 10.360632 6.482066 1.159855 9.079852 20 C 5.645199 7.872677 2.463314 5.387471 6.875972 21 C 6.530207 8.781290 3.726329 4.831207 7.723060 22 C 7.237580 9.493017 4.871031 3.508698 8.324676 23 C 7.161608 9.376994 5.079541 2.595298 8.154290 24 C 6.362045 8.529045 4.247539 3.509283 7.352447 25 C 5.552793 7.737915 2.868474 4.832040 6.672893 26 C 3.993392 4.276020 4.420667 11.308398 4.590015 27 C 4.333497 4.331911 5.187555 11.482194 4.665413 28 C 5.395334 4.861637 6.538618 12.796711 5.476420 29 C 6.089167 5.319245 7.208931 13.881696 6.153947 30 C 5.852985 5.269926 6.681985 13.747469 6.096740 31 C 4.873577 4.766944 5.351294 12.526092 5.363492 32 H 2.099289 2.151360 6.393242 9.637076 1.080834 33 H 3.231564 2.148728 6.123909 12.219848 3.147817 34 H 3.266136 5.015202 1.926477 8.129328 4.388779 35 H 5.106423 6.101200 3.316521 10.930756 6.141730 36 H 6.955226 8.969357 3.347913 7.718626 8.262455 37 H 6.895637 9.101008 4.065798 5.634870 8.113711 38 H 8.056050 10.295291 5.827859 3.491289 9.113178 39 H 6.623134 8.677179 4.887658 3.492290 7.491429 40 H 5.164977 7.235319 2.525455 5.645564 6.255592 41 H 4.126226 4.411360 4.937804 10.681229 4.472503 42 H 7.025217 6.026025 8.283642 14.884198 6.961652 43 H 6.652027 5.947321 7.440761 14.657176 6.870214 44 H 3.262613 3.968900 4.036982 10.875159 4.124931 45 H 2.522274 4.196034 2.737361 9.113487 3.755932 46 H 5.645024 6.909812 3.002269 9.651667 6.642889 47 H 6.656200 7.875418 3.486585 10.576398 7.732206 48 H 6.074747 6.861063 4.184862 11.331602 6.938869 11 12 13 14 15 11 C 0.000000 12 C 2.522716 0.000000 13 C 3.345944 1.553554 0.000000 14 C 4.760581 2.549292 1.563840 0.000000 15 C 5.839100 3.921332 2.560258 1.535516 0.000000 16 C 5.442981 2.968034 2.521220 1.506479 2.487524 17 C 7.220708 4.774879 4.810246 3.917147 4.684003 18 C 6.668069 4.355207 4.256250 3.668899 4.359724 19 C 10.329508 8.891755 8.888946 8.909403 9.277235 20 C 7.372002 5.318646 5.261215 4.931407 5.495176 21 C 8.340594 6.338534 6.491895 6.137547 6.787167 22 C 9.211346 7.410100 7.553939 7.334020 7.902615 23 C 9.214750 7.603490 7.587668 7.528119 7.942649 24 C 8.347663 6.779764 6.569693 6.589205 6.879353 25 C 7.383563 5.594583 5.322145 5.229830 5.568253 26 C 3.218302 2.512407 1.526218 2.538097 3.003527 27 C 3.605532 3.567735 2.533146 3.629263 3.682341 28 C 4.237242 4.702507 3.806444 4.778973 4.685019 29 C 4.539679 5.064348 4.351015 5.133809 5.126202 30 C 4.232713 4.383399 3.849071 4.427628 4.658898 31 C 3.575772 3.107888 2.562998 3.125091 3.625087 32 H 3.131873 4.461634 5.200922 6.636299 7.615649 33 H 1.080477 2.854962 3.538734 4.813040 5.838115 34 H 4.374173 2.655152 1.924545 2.488236 3.076060 35 H 4.872975 2.750111 2.166484 1.092115 2.154505 36 H 8.144688 5.732887 5.869268 4.953820 5.683915 37 H 8.578788 6.487844 6.781121 6.303480 7.067114 38 H 10.039011 8.262403 8.510316 8.263409 8.883023 39 H 8.601210 7.243013 6.914413 7.064462 7.216441 40 H 6.851130 5.129119 4.619239 4.608382 4.789587 41 H 3.912370 3.807803 2.725392 3.871171 3.833173 42 H 5.363169 6.108923 5.433869 6.185467 6.094075 43 H 4.887636 5.066473 4.698354 5.102200 5.371933 44 H 2.733854 1.090371 2.190337 2.808009 4.226913 45 H 3.309071 1.090315 2.180520 2.761844 4.198607 46 H 6.023162 4.220466 2.781735 2.169499 1.092031 47 H 6.795338 4.715417 3.510907 2.171544 1.092350 48 H 5.800449 4.242389 2.824843 2.173976 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734911 6.613679 5.702214 0.000000 20 C 3.596571 2.537513 1.474679 4.227616 0.000000 21 C 4.716941 3.034784 2.503549 3.719592 1.400245 22 C 5.972920 4.411637 3.775465 2.453551 2.420879 23 C 6.316450 5.202730 4.266778 1.435443 2.792173 24 C 5.538473 4.939344 3.764797 2.453808 2.421006 25 C 4.155857 3.756630 2.486849 3.720129 1.399857 26 C 3.866643 6.243149 5.748641 10.259103 6.749719 27 C 4.882235 7.240987 6.555132 10.498747 7.364317 28 C 6.137910 8.534842 7.909168 11.834625 8.745841 29 C 6.585738 8.991412 8.551437 12.880083 9.539437 30 C 5.874173 8.214084 7.955378 12.694327 9.080013 31 C 4.527765 6.848258 6.598242 11.451546 7.747396 32 H 6.811806 8.020823 7.118444 8.895191 7.198199 33 H 5.697807 7.609198 7.193382 11.234678 8.049598 34 H 2.453237 4.195554 3.175780 7.072200 3.772563 35 H 2.120047 4.267288 4.329110 9.790084 5.699087 36 H 3.489722 1.079778 2.208769 6.611394 2.940055 37 H 4.822898 2.753575 2.729223 4.584749 2.161131 38 H 6.859534 5.077150 4.648626 2.675347 3.403679 39 H 6.179917 5.875685 4.633382 2.675760 3.403977 40 H 3.778625 4.023009 2.686495 4.593627 2.150926 41 H 4.904163 7.143617 6.283711 9.740878 6.905840 42 H 7.650932 10.059223 9.629283 13.898751 10.611343 43 H 6.517755 8.773118 8.654868 13.586036 9.854576 44 H 3.356444 5.095814 4.951342 9.788054 6.059562 45 H 2.579370 3.930787 3.508954 8.030029 4.423317 46 H 2.771832 4.805879 4.202503 8.590671 5.102985 47 H 2.697436 4.501060 4.416731 9.468518 5.611711 48 H 3.440354 5.716485 5.412542 10.249815 6.538560 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407637 1.399686 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.006006 9.042607 8.998313 7.905021 6.702813 27 C 8.679147 9.581455 9.338042 8.132252 7.057039 28 C 10.062345 10.964763 10.698578 9.472649 8.421843 29 C 10.818473 11.820577 11.681269 10.510809 9.378506 30 C 10.293860 11.396502 11.419779 10.343422 9.121503 31 C 8.937353 10.064425 10.147871 9.122139 7.867821 32 H 7.956401 8.389957 8.114173 7.365325 6.877109 33 H 9.046807 10.005095 10.067335 9.182509 8.135107 34 H 5.091941 5.978567 5.818505 4.709405 3.527047 35 H 6.793379 8.061473 8.385739 7.534700 6.162447 36 H 2.942630 4.261975 5.272397 5.281484 4.281290 37 H 1.084399 2.133405 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408462 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147641 40 H 3.395675 3.872704 3.390759 2.142451 1.083568 41 H 8.239359 9.026740 8.651389 7.392856 6.419480 42 H 11.896479 12.887439 12.720129 11.530026 10.419648 43 H 11.021417 12.176230 12.282868 11.252853 9.998196 44 H 6.996903 8.149238 8.469582 7.717638 6.493474 45 H 5.341661 6.429133 6.724698 6.024300 4.851524 46 H 6.461719 7.448874 7.319267 6.159599 4.928114 47 H 6.817031 7.974607 8.117511 7.145029 5.828661 48 H 7.844173 8.946325 8.938192 7.824804 6.542713 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443014 2.785970 2.380743 1.390394 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384308 32 H 5.560199 5.493303 6.270977 7.038453 7.091822 33 H 3.049517 3.542860 3.917662 3.899461 3.446007 34 H 3.196784 3.609137 4.993482 5.876983 5.634952 35 H 2.758420 4.040123 4.998660 5.055702 4.099473 36 H 7.296796 8.316177 9.604998 10.031198 9.209390 37 H 8.304651 9.118497 10.487311 11.129057 10.480116 38 H 10.013932 10.597591 11.981777 12.807459 12.337663 39 H 8.132102 8.174904 9.462259 10.593225 10.567458 40 H 5.898384 6.137818 7.480895 8.486462 8.320480 41 H 2.146028 1.081635 2.146002 3.402902 3.867498 42 H 3.908178 3.404864 2.147681 1.083161 2.162232 43 H 3.410118 3.868864 3.377281 2.162213 1.083387 44 H 2.752542 3.992742 4.928273 4.987514 4.058865 45 H 3.461354 4.469162 5.690074 6.121615 5.430928 46 H 3.332379 3.678413 4.770681 5.476142 5.248311 47 H 4.010194 4.743015 5.666764 5.989988 5.425561 48 H 2.668758 3.205884 3.956697 4.270963 3.875649 31 32 33 34 35 31 C 0.000000 32 H 6.400398 0.000000 33 H 2.984004 4.162693 0.000000 34 H 4.434795 5.024596 4.939200 0.000000 35 H 2.823828 7.125652 4.718254 3.491066 0.000000 36 H 7.845913 8.834858 8.538075 5.235774 5.212364 37 H 9.101454 8.414190 9.218548 5.622424 6.806265 38 H 10.990951 9.136417 10.836875 6.999289 8.928251 39 H 9.422637 7.413198 9.462598 4.996000 8.072202 40 H 7.124805 6.524212 7.562813 2.752479 5.623850 41 H 3.367017 5.155060 4.125669 3.169522 4.522616 42 H 3.386795 7.796957 4.661462 6.930394 6.062994 43 H 2.135597 7.884407 3.962084 6.556524 4.572170 44 H 2.821538 5.160972 2.696468 3.633614 2.562790 45 H 4.113801 4.605192 3.796820 2.539776 3.070240 46 H 4.258945 7.389606 6.179838 2.648071 3.061398 47 H 4.432710 8.586344 6.758249 3.889290 2.512526 48 H 3.076781 7.833453 5.640671 3.743063 2.474018 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.726913 2.457401 0.000000 39 H 6.291848 4.957326 4.303442 0.000000 40 H 4.747468 4.298085 4.956549 2.472127 0.000000 41 H 8.219354 8.790217 10.065188 7.333016 5.455553 42 H 11.095125 12.212127 13.878826 11.571679 9.507903 43 H 9.719372 11.123972 13.085622 11.529287 9.238700 44 H 5.985920 7.000282 8.945446 8.242319 6.075898 45 H 4.836318 5.447329 7.241153 6.598860 4.561199 46 H 5.816737 6.899201 8.475820 6.380857 4.040767 47 H 5.393024 7.007442 8.908435 7.556051 5.157854 48 H 6.714298 8.125869 9.936828 8.085855 5.700290 41 42 43 44 45 41 H 0.000000 42 H 4.287887 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475549 5.984457 4.538667 0.000000 45 H 4.538528 7.176778 6.087460 1.771963 0.000000 46 H 3.518025 6.436027 6.082747 4.762089 4.411248 47 H 4.911886 6.909453 6.005995 4.907015 4.852962 48 H 3.563892 5.172208 4.573848 4.424164 4.756210 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319162 0.0729741 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4788901619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4364340037 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000036 -0.000012 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1282 226. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 2953 902. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000962 0.000002464 0.000000721 2 9 -0.000000160 0.000002184 0.000001436 3 9 -0.000002329 -0.000000403 -0.000000233 4 8 -0.000001388 -0.000000873 0.000000043 5 7 0.000001586 0.000000513 0.000001099 6 7 0.000000990 -0.000001019 -0.000001062 7 7 0.000001778 -0.000001153 0.000000073 8 7 -0.000000205 0.000000689 -0.000000309 9 7 -0.000000565 -0.000002666 -0.000002263 10 6 0.000002084 -0.000002331 -0.000001055 11 6 0.000002069 -0.000001173 -0.000000033 12 6 0.000002146 0.000000848 -0.000000149 13 6 -0.000000050 -0.000000402 0.000000571 14 6 -0.000000229 0.000001398 0.000000789 15 6 -0.000001931 0.000000982 0.000000390 16 6 0.000000653 0.000000492 0.000000801 17 6 0.000000383 0.000001280 0.000000941 18 6 0.000000226 0.000000085 0.000000160 19 6 0.000000400 -0.000003177 -0.000001524 20 6 0.000000187 -0.000000775 0.000000203 21 6 0.000001070 -0.000000268 -0.000000002 22 6 0.000000667 -0.000000970 -0.000001316 23 6 -0.000000420 -0.000001492 -0.000000673 24 6 -0.000000784 -0.000001457 -0.000001053 25 6 -0.000000745 -0.000001334 -0.000000657 26 6 -0.000000287 0.000000148 0.000000370 27 6 -0.000000806 -0.000000211 0.000000110 28 6 -0.000000304 0.000000155 -0.000000683 29 6 -0.000000572 0.000000528 0.000000407 30 6 -0.000000591 0.000001382 0.000000910 31 6 0.000000766 0.000001348 0.000000812 32 1 0.000002314 -0.000002210 -0.000000793 33 1 0.000001569 0.000000167 0.000000329 34 1 -0.000000214 0.000000158 -0.000001043 35 1 -0.000000466 0.000002094 0.000001139 36 1 0.000000447 0.000001491 0.000001247 37 1 0.000000570 0.000000347 0.000000143 38 1 0.000000829 -0.000001285 -0.000000459 39 1 -0.000000928 -0.000002269 -0.000001677 40 1 -0.000000927 -0.000000748 -0.000000887 41 1 -0.000001203 -0.000000308 -0.000000717 42 1 -0.000001008 0.000000739 0.000000176 43 1 -0.000000241 0.000001918 0.000001023 44 1 0.000001331 0.000001199 0.000000687 45 1 0.000001197 -0.000000275 0.000000675 46 1 -0.000002101 0.000000980 0.000000243 47 1 -0.000001954 0.000001794 0.000000667 48 1 -0.000001889 0.000001417 0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003177 RMS 0.000001143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001789 RMS 0.000000272 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 DE= -3.05D-11 DEPred=-1.26D-11 R= 2.42D+00 Trust test= 2.42D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00179 0.00347 0.00378 0.00411 0.00631 Eigenvalues --- 0.00753 0.00845 0.00999 0.01130 0.01432 Eigenvalues --- 0.01541 0.01579 0.01653 0.01735 0.01790 Eigenvalues --- 0.01868 0.01960 0.02013 0.02075 0.02125 Eigenvalues --- 0.02171 0.02178 0.02193 0.02281 0.02321 Eigenvalues --- 0.02417 0.02565 0.02697 0.02829 0.03087 Eigenvalues --- 0.03123 0.03326 0.03669 0.04348 0.04436 Eigenvalues --- 0.04820 0.05011 0.05050 0.05260 0.05348 Eigenvalues --- 0.05551 0.05644 0.06424 0.06638 0.06789 Eigenvalues --- 0.07791 0.08027 0.08390 0.08765 0.10872 Eigenvalues --- 0.11243 0.12091 0.12988 0.12998 0.13679 Eigenvalues --- 0.14130 0.14305 0.14473 0.14802 0.15046 Eigenvalues --- 0.15493 0.15725 0.15794 0.15991 0.16070 Eigenvalues --- 0.17138 0.17440 0.17840 0.19364 0.19575 Eigenvalues --- 0.19879 0.20321 0.20656 0.20883 0.21327 Eigenvalues --- 0.21628 0.22307 0.22544 0.22781 0.23523 Eigenvalues --- 0.23670 0.24526 0.25091 0.25663 0.26078 Eigenvalues --- 0.26663 0.26974 0.28745 0.29236 0.30179 Eigenvalues --- 0.30356 0.31219 0.31612 0.33166 0.33722 Eigenvalues --- 0.34060 0.34312 0.34550 0.34679 0.34948 Eigenvalues --- 0.35114 0.35273 0.35403 0.35508 0.35605 Eigenvalues --- 0.35692 0.35786 0.36274 0.36746 0.36766 Eigenvalues --- 0.37288 0.37814 0.38067 0.38712 0.40014 Eigenvalues --- 0.40994 0.41254 0.42390 0.42844 0.43164 Eigenvalues --- 0.43738 0.44872 0.45312 0.45539 0.46162 Eigenvalues --- 0.46807 0.48263 0.48603 0.49185 0.50291 Eigenvalues --- 0.50427 0.51186 0.52095 0.54314 0.58676 Eigenvalues --- 0.59484 0.63194 1.26226 En-DIIS/RFO-DIIS IScMMF= 0 using points: 259 258 257 256 255 RFO step: Lambda=-3.90361411D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.12168 0.78555 0.05836 -0.00013 0.03455 Iteration 1 RMS(Cart)= 0.00003096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24658 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 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0.00000 1.86067 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00001 0.00000 0.00001 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86024 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91788 0.00000 0.00000 0.00000 -0.00001 1.91787 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91355 0.00000 0.00000 0.00000 0.00000 1.91356 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Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.745976D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927638 6.677166 2 9 0 -2.007177 10.812291 2.835671 3 9 0 2.411855 9.469673 -0.000259 4 8 0 1.072982 8.393453 4.471029 5 7 0 1.117290 11.169565 5.084515 6 7 0 2.151593 10.906411 5.915074 7 7 0 2.699966 12.550472 4.462600 8 7 0 -0.511363 7.358185 6.486196 9 7 0 3.789779 4.282002 11.978685 10 6 0 3.071510 11.759037 5.503591 11 6 0 1.464405 12.145033 4.227300 12 6 0 -0.104903 10.396112 5.145252 13 6 0 -0.064507 9.169014 4.193343 14 6 0 -1.365191 8.319388 4.372096 15 6 0 -1.373699 7.104176 3.433481 16 6 0 -1.499354 7.859264 5.800298 17 6 0 -2.209254 7.235656 8.040489 18 6 0 -0.890929 7.007123 7.765301 19 6 0 2.997864 4.744356 11.268500 20 6 0 0.109709 6.429038 8.681390 21 6 0 -0.108381 6.398529 10.064211 22 6 0 0.832837 5.843708 10.916368 23 6 0 2.017537 5.316277 10.389660 24 6 0 2.251316 5.349029 9.010579 25 6 0 1.300639 5.902678 8.167359 26 6 0 0.062359 9.652419 2.751274 27 6 0 1.187879 9.325566 1.997018 28 6 0 1.313107 9.799835 0.701460 29 6 0 0.352737 10.600408 0.105759 30 6 0 -0.775798 10.932651 0.846853 31 6 0 -0.899414 10.457764 2.141268 32 1 0 4.042491 11.816323 5.974883 33 1 0 0.795152 12.524382 3.468599 34 1 0 0.904885 7.946719 5.320351 35 1 0 -2.219819 8.956947 4.135779 36 1 0 -2.757766 7.022032 8.945707 37 1 0 -1.011564 6.825658 10.485807 38 1 0 0.658252 5.825560 11.985923 39 1 0 3.170052 4.940553 8.605505 40 1 0 1.475473 5.924357 7.098208 41 1 0 1.961236 8.705589 2.430007 42 1 0 0.485215 10.953984 -0.909461 43 1 0 -1.559164 11.555909 0.432589 44 1 0 -0.946182 11.045187 4.900589 45 1 0 -0.210388 10.061389 6.177542 46 1 0 -0.494471 6.482335 3.614599 47 1 0 -2.270260 6.502750 3.599899 48 1 0 -1.365002 7.426582 2.389907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904075 0.000000 3 F 8.727957 5.419683 0.000000 4 O 4.649237 4.244119 4.789911 0.000000 5 N 5.471770 3.866165 5.515474 2.843435 0.000000 6 N 5.993301 5.175610 6.092874 3.092511 1.352354 7 N 7.660522 5.274975 5.430601 4.464073 2.190559 8 N 2.553187 5.243533 7.421433 2.764566 4.375366 9 N 9.348876 12.642946 13.126527 8.980530 10.104964 10 C 7.268696 5.814394 5.997391 4.048142 2.083765 11 C 6.607255 3.970480 5.091901 3.779810 1.344190 12 C 4.096419 3.020929 5.802468 2.419221 1.447643 13 C 4.035575 2.884024 4.879453 1.404452 2.488581 14 C 2.848903 2.997884 5.891241 2.441303 3.846266 15 C 3.717713 3.809041 5.631746 2.953809 5.045624 16 C 1.733276 4.215123 7.178958 2.944355 4.279867 17 C 1.718019 6.318488 9.539345 4.985440 5.939639 18 C 2.539618 6.326655 8.790703 4.078123 5.342797 19 C 8.191634 11.531820 12.233436 7.951521 9.113810 20 C 3.986087 7.607006 9.482424 4.744888 6.035340 21 C 4.704326 8.679775 10.820215 6.054669 7.004457 22 C 6.078639 9.902028 11.610928 6.935507 7.902922 23 C 6.760642 10.171884 11.196276 6.737313 7.950847 24 C 6.292521 9.279627 9.909625 5.591467 7.111865 25 C 4.975500 7.966984 8.981549 4.463031 6.105542 26 C 5.265178 2.373900 3.622769 2.358795 2.976344 27 C 6.429377 3.622440 2.346912 2.646274 3.596937 28 C 7.599728 4.074827 1.344865 4.030536 4.596268 29 C 7.843492 3.614763 2.351546 4.944187 5.069171 30 C 6.923741 2.342259 3.608190 4.795849 4.647332 31 C 5.599874 1.354631 4.065336 3.685038 3.638194 32 H 8.069188 6.889210 6.623297 4.774474 3.125357 33 H 6.765670 3.344383 4.896728 4.259886 2.133187 34 H 4.127230 4.781761 5.735785 0.974256 3.238436 35 H 2.848820 2.275478 6.230739 3.357448 4.114860 36 H 2.453913 7.229245 10.618203 6.047989 6.864903 37 H 4.432358 8.683840 11.343200 6.555980 7.250897 38 H 6.777355 10.756352 12.650029 7.952340 8.740626 39 H 7.114993 9.724813 9.754330 5.780494 7.443910 40 H 4.914952 7.361383 7.989637 3.627740 5.629871 41 H 6.571683 4.511215 2.587097 2.247709 3.718849 42 H 8.877666 4.500901 2.596492 5.987609 6.031065 43 H 7.363062 2.555091 4.506521 5.765268 5.380807 44 H 4.130906 2.333203 6.146297 3.360541 2.075383 45 H 3.541876 3.867868 6.737321 2.709471 2.045846 46 H 4.208367 4.652260 5.517075 2.615866 5.169966 47 H 3.467287 4.384678 6.609536 3.938387 5.954723 48 H 4.613209 3.474784 4.914444 3.348086 5.237615 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472965 6.431750 0.000000 9 N 9.128736 11.227057 7.624314 0.000000 10 C 1.320052 1.359440 5.759338 9.917096 0.000000 11 C 2.203405 1.321499 5.649794 11.283554 2.088229 12 C 2.438196 3.602022 3.345496 9.962264 3.474991 13 C 3.300607 4.375965 2.955664 9.967445 4.273122 14 C 4.630468 5.868199 2.474339 10.036653 5.726760 15 C 5.748302 6.878660 3.182328 10.375292 6.761136 16 C 4.756857 6.436704 1.302944 8.885055 6.015734 17 C 6.083487 8.071493 2.305141 7.760274 7.401573 18 C 5.280599 7.384516 1.379647 6.862064 6.587635 19 C 8.206477 10.360717 6.482068 1.159855 9.079941 20 C 5.645234 7.872711 2.463316 5.387470 6.876014 21 C 6.530223 8.781301 3.726329 4.831206 7.723082 22 C 7.237611 9.493049 4.871031 3.508696 8.324717 23 C 7.161667 9.377063 5.079542 2.595298 8.154365 24 C 6.362121 8.529137 4.247542 3.509284 7.352542 25 C 5.552860 7.737992 2.868477 4.832041 6.672974 26 C 3.993373 4.276016 4.420668 11.308411 4.589998 27 C 4.333472 4.331919 5.187555 11.482208 4.665394 28 C 5.395308 4.861641 6.538617 12.796726 5.476397 29 C 6.089143 5.319238 7.208928 13.881711 6.153921 30 C 5.852963 5.269906 6.681985 13.747484 6.096713 31 C 4.873555 4.766921 5.351295 12.526106 5.363465 32 H 2.099290 2.151360 6.393279 9.637193 1.080835 33 H 3.231563 2.148729 6.123925 12.219909 3.147817 34 H 3.266152 5.015235 1.926480 8.129341 4.388804 35 H 5.106422 6.101190 3.316522 10.930762 6.141725 36 H 6.955209 8.969322 3.347914 7.718618 8.262435 37 H 6.895630 9.100988 4.065794 5.634870 8.113704 38 H 8.056074 10.295311 5.827859 3.491287 9.113209 39 H 6.623227 8.677298 4.887661 3.492291 7.491549 40 H 5.165055 7.235413 2.525458 5.645565 6.255687 41 H 4.126202 4.411380 4.937804 10.681243 4.472491 42 H 7.025194 6.026021 8.283639 14.884213 6.961628 43 H 6.652007 5.947296 7.440761 14.657191 6.870186 44 H 3.262613 3.968893 4.036979 10.875175 4.124929 45 H 2.522281 4.196035 2.737365 9.113502 3.755937 46 H 5.645023 6.909835 3.002243 9.651642 6.642898 47 H 6.656203 7.875425 3.486574 10.576382 7.732211 48 H 6.074739 6.861069 4.184849 11.331585 6.938864 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345955 1.553555 0.000000 14 C 4.760582 2.549290 1.563840 0.000000 15 C 5.839111 3.921332 2.560260 1.535516 0.000000 16 C 5.442977 2.968026 2.521217 1.506478 2.487523 17 C 7.220676 4.774849 4.810233 3.917146 4.684011 18 C 6.668071 4.355197 4.256246 3.668897 4.359719 19 C 10.329570 8.891776 8.888957 8.909405 9.277221 20 C 7.372023 5.318648 5.261216 4.931407 5.495167 21 C 8.340593 6.338521 6.491887 6.137544 6.787160 22 C 9.211363 7.410096 7.553936 7.334018 7.902605 23 C 9.214800 7.603505 7.587676 7.528120 7.942636 24 C 8.347733 6.779791 6.569709 6.589209 6.879337 25 C 7.383622 5.594607 5.322159 5.229834 5.568238 26 C 3.218308 2.512406 1.526217 2.538097 3.003534 27 C 3.605554 3.567735 2.533145 3.629264 3.682347 28 C 4.237262 4.702509 3.806443 4.778972 4.685024 29 C 4.539688 5.064352 4.351014 5.133805 5.126203 30 C 4.232706 4.383401 3.849071 4.427625 4.658901 31 C 3.575758 3.107888 2.562997 3.125090 3.625095 32 H 3.131873 4.461633 5.200920 6.636303 7.615653 33 H 1.080478 2.854960 3.538752 4.813041 5.838132 34 H 4.374204 2.655157 1.924545 2.488236 3.076053 35 H 4.872964 2.750110 2.166485 1.092115 2.154507 36 H 8.144644 5.732850 5.869254 4.953819 5.683927 37 H 8.578758 6.487813 6.781102 6.303471 7.067108 38 H 10.039017 8.262393 8.510310 8.263406 8.883014 39 H 8.601305 7.243053 6.914436 7.064468 7.216423 40 H 6.851207 5.129154 4.619261 4.608387 4.789569 41 H 3.912400 3.807801 2.725391 3.871173 3.833181 42 H 5.363182 6.108928 5.433868 6.185462 6.094074 43 H 4.887623 5.066477 4.698355 5.102196 5.371935 44 H 2.733845 1.090371 2.190336 2.807998 4.226908 45 H 3.309070 1.090316 2.180518 2.761843 4.198604 46 H 6.023184 4.220464 2.781737 2.169497 1.092031 47 H 6.795344 4.715417 3.510909 2.171545 1.092350 48 H 5.800460 4.242392 2.824843 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734911 6.613675 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716938 3.034781 2.503548 3.719591 1.400245 22 C 5.972918 4.411634 3.775464 2.453551 2.420878 23 C 6.316450 5.202727 4.266778 1.435443 2.792173 24 C 5.538475 4.939343 3.764797 2.453808 2.421005 25 C 4.155859 3.756630 2.486850 3.720129 1.399857 26 C 3.866640 6.243138 5.748636 10.259114 6.749719 27 C 4.882233 7.240979 6.555129 10.498758 7.364317 28 C 6.137907 8.534834 7.909164 11.834636 8.745841 29 C 6.585734 8.991401 8.551432 12.880094 9.539436 30 C 5.874169 8.214072 7.955372 12.694339 9.080013 31 C 4.527762 6.848246 6.598238 11.451557 7.747397 32 H 6.811817 8.020821 7.118472 8.895299 7.198251 33 H 5.697798 7.609156 7.193376 11.234732 8.049612 34 H 2.453235 4.195548 3.175779 7.072211 3.772566 35 H 2.120047 4.267284 4.329110 9.790089 5.699088 36 H 3.489722 1.079778 2.208769 6.611388 2.940053 37 H 4.822891 2.753568 2.729219 4.584751 2.161129 38 H 6.859532 5.077146 4.648624 2.675347 3.403678 39 H 6.179920 5.875685 4.633382 2.675759 3.403976 40 H 3.778628 4.023010 2.686495 4.593628 2.150926 41 H 4.904163 7.143613 6.283709 9.740889 6.905841 42 H 7.650926 10.059212 9.629277 13.898763 10.611342 43 H 6.517750 8.773104 8.654863 13.586049 9.854576 44 H 3.356424 5.095768 4.951322 9.788067 6.059554 45 H 2.579361 3.930752 3.508940 8.030042 4.423313 46 H 2.771823 4.805879 4.202488 8.590644 5.102964 47 H 2.697440 4.501079 4.416732 9.468501 5.611705 48 H 3.440354 5.716494 5.412537 10.249798 6.538550 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426689 1.399139 0.000000 25 C 2.414385 2.789152 2.407578 1.386122 0.000000 26 C 8.005998 9.042604 8.998321 7.905036 6.702826 27 C 8.679138 9.581451 9.338050 8.132268 7.057052 28 C 10.062337 10.964760 10.698585 9.472664 8.421855 29 C 10.818465 11.820574 11.681276 10.510823 9.378517 30 C 10.293852 11.396499 11.419787 10.343436 9.121515 31 C 8.937345 10.064421 10.147879 9.122154 7.867834 32 H 7.956434 8.390011 8.114265 7.365436 6.877202 33 H 9.046797 10.005103 10.067377 9.182573 8.135160 34 H 5.091936 5.978567 5.818515 4.709422 3.527064 35 H 6.793377 8.061473 8.385743 7.534706 6.162452 36 H 2.942625 4.261969 5.272391 5.281481 4.281288 37 H 1.084400 2.133407 3.385694 3.873385 3.401967 38 H 2.146858 1.083862 2.157564 3.408461 3.872989 39 H 3.873196 3.408571 2.157005 1.083981 2.147641 40 H 3.395675 3.872704 3.390760 2.142451 1.083569 41 H 8.239351 9.026737 8.651397 7.392873 6.419494 42 H 11.896470 12.887436 12.720137 11.530040 10.419658 43 H 11.021410 12.176228 12.282876 11.252867 9.998208 44 H 6.996880 8.149226 8.469589 7.717656 6.493488 45 H 5.341643 6.429124 6.724706 6.024319 4.851542 46 H 6.461701 7.448853 7.319243 6.159571 4.928087 47 H 6.817030 7.974601 8.117497 7.145010 5.828644 48 H 7.844165 8.946314 8.938177 7.824786 6.542696 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394060 1.384308 32 H 5.560179 5.493278 6.270946 7.038420 7.091790 33 H 3.049543 3.542910 3.917716 3.899500 3.446019 34 H 3.196783 3.609134 4.993479 5.876980 5.634951 35 H 2.758419 4.040122 4.998658 5.055697 4.099468 36 H 7.296783 8.316169 9.604989 10.031186 9.209375 37 H 8.304631 9.118478 10.487292 11.129037 10.480096 38 H 10.013925 10.597584 11.981770 12.807452 12.337657 39 H 8.132125 8.174928 9.462283 10.593248 10.567481 40 H 5.898404 6.137839 7.480914 8.486479 8.320497 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752547 3.992748 4.928284 4.987526 4.058876 45 H 3.461352 4.469157 5.690072 6.121617 5.430933 46 H 3.332390 3.678428 4.770695 5.476153 5.248322 47 H 4.010198 4.743020 5.666766 5.989985 5.425560 48 H 2.668763 3.205885 3.956697 4.270964 3.875655 31 32 33 34 35 31 C 0.000000 32 H 6.400368 0.000000 33 H 2.984003 4.162694 0.000000 34 H 4.434795 5.024622 4.939233 0.000000 35 H 2.823827 7.125649 4.718239 3.491067 0.000000 36 H 7.845898 8.834847 8.538021 5.235768 5.212360 37 H 9.101434 8.414194 9.218508 5.622410 6.806257 38 H 10.990945 9.136461 10.836871 6.999286 8.928250 39 H 9.422660 7.413335 9.462685 4.996024 8.072211 40 H 7.124823 6.524316 7.562884 2.752507 5.623857 41 H 3.367017 5.155040 4.125725 3.169519 4.522617 42 H 3.386795 7.796925 4.661504 6.930391 6.062988 43 H 2.135598 7.884376 3.962082 6.556524 4.572165 44 H 2.821543 5.160971 2.696453 3.633614 2.562779 45 H 4.113803 4.605197 3.796816 2.539771 3.070245 46 H 4.258957 7.389614 6.179869 2.648057 3.061398 47 H 4.432714 8.586352 6.758257 3.889286 2.512527 48 H 3.076793 7.833446 5.640692 3.743051 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336598 0.000000 38 H 4.726905 2.457403 0.000000 39 H 6.291846 4.957326 4.303442 0.000000 40 H 4.747468 4.298084 4.956549 2.472127 0.000000 41 H 8.219349 8.790199 10.065181 7.333042 5.455576 42 H 11.095112 12.212107 13.878819 11.571702 9.507918 43 H 9.719356 11.123954 13.085617 11.529309 9.238716 44 H 5.985866 7.000240 8.945428 8.242351 6.075923 45 H 4.836277 5.447293 7.241138 6.598890 4.561226 46 H 5.816742 6.899185 8.475800 6.380827 4.040736 47 H 5.393049 7.007447 8.908432 7.556027 5.157830 48 H 6.714311 8.125862 9.936819 8.085834 5.700270 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475553 5.984471 4.538679 0.000000 45 H 4.538520 7.176782 6.087468 1.771965 0.000000 46 H 3.518042 6.436036 6.082756 4.762083 4.411237 47 H 4.911894 6.909447 6.005991 4.907006 4.852960 48 H 3.563892 5.172205 4.573854 4.424166 4.756209 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319168 0.0729737 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4786763887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4362202385 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000021 0.000012 -0.000012 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 1826. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3667 3479. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 1826. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1282 226. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000096 0.000001776 0.000001174 2 9 0.000000462 0.000001794 0.000001200 3 9 -0.000001459 -0.000000576 -0.000000776 4 8 -0.000000406 -0.000000308 -0.000000368 5 7 0.000001357 -0.000000641 0.000000088 6 7 0.000001678 -0.000000928 -0.000000230 7 7 0.000002478 -0.000001580 -0.000000275 8 7 -0.000000303 0.000000621 0.000000329 9 7 -0.000000152 -0.000003019 -0.000002095 10 6 0.000002090 -0.000001610 -0.000000733 11 6 0.000001748 -0.000000523 0.000000052 12 6 0.000001064 0.000000272 0.000000544 13 6 -0.000000347 0.000000603 0.000000209 14 6 -0.000000435 0.000001217 0.000000583 15 6 -0.000001729 0.000001404 0.000000510 16 6 -0.000000235 0.000001161 0.000000494 17 6 0.000000230 0.000001093 0.000000849 18 6 -0.000000166 0.000000401 0.000000311 19 6 0.000000289 -0.000002731 -0.000001212 20 6 -0.000000032 -0.000000304 -0.000000123 21 6 0.000000421 -0.000000384 -0.000000214 22 6 0.000000125 -0.000001017 -0.000000464 23 6 -0.000000115 -0.000001659 -0.000001307 24 6 -0.000000536 -0.000001678 -0.000001501 25 6 -0.000000635 -0.000000960 -0.000000714 26 6 -0.000000284 0.000000452 0.000000215 27 6 -0.000000878 -0.000000117 -0.000000273 28 6 -0.000001212 0.000000114 -0.000000023 29 6 -0.000000764 0.000000773 0.000000218 30 6 -0.000000283 0.000001350 0.000000792 31 6 -0.000000182 0.000001325 0.000000859 32 1 0.000002219 -0.000002417 -0.000001020 33 1 0.000001712 -0.000000014 0.000000321 34 1 -0.000000478 -0.000000359 -0.000000245 35 1 -0.000000251 0.000001832 0.000001087 36 1 0.000000499 0.000001409 0.000000959 37 1 0.000000931 0.000000054 0.000000276 38 1 0.000000870 -0.000001217 -0.000000463 39 1 -0.000000940 -0.000002187 -0.000001592 40 1 -0.000000954 -0.000000909 -0.000000808 41 1 -0.000001095 -0.000000574 -0.000000635 42 1 -0.000000995 0.000000817 0.000000294 43 1 -0.000000091 0.000001927 0.000001186 44 1 0.000001369 0.000000861 0.000000855 45 1 0.000001261 0.000000293 0.000000395 46 1 -0.000002039 0.000000784 0.000000020 47 1 -0.000001999 0.000001887 0.000000727 48 1 -0.000001905 0.000001487 0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003019 RMS 0.000001077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000754 RMS 0.000000155 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 DE= 3.18D-12 DEPred=-6.75D-11 R=-4.72D-02 Trust test=-4.72D-02 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00058 0.00145 0.00242 0.00288 Eigenvalues --- 0.00454 0.00562 0.00895 0.00934 0.01247 Eigenvalues --- 0.01319 0.01361 0.01622 0.01683 0.01729 Eigenvalues --- 0.01821 0.01854 0.01992 0.02021 0.02074 Eigenvalues --- 0.02111 0.02130 0.02184 0.02242 0.02302 Eigenvalues --- 0.02327 0.02495 0.02588 0.02735 0.02884 Eigenvalues --- 0.02943 0.03096 0.03272 0.03869 0.04037 Eigenvalues --- 0.04431 0.04865 0.04940 0.04997 0.05227 Eigenvalues --- 0.05298 0.05508 0.05806 0.06284 0.06481 Eigenvalues --- 0.07088 0.07869 0.08091 0.08537 0.10943 Eigenvalues --- 0.11113 0.11403 0.12178 0.12792 0.13104 Eigenvalues --- 0.13389 0.13918 0.14264 0.14678 0.14953 Eigenvalues --- 0.15077 0.15555 0.15686 0.15769 0.15988 Eigenvalues --- 0.16623 0.17045 0.17136 0.18159 0.19096 Eigenvalues --- 0.19376 0.19429 0.19874 0.20394 0.21291 Eigenvalues --- 0.21861 0.21998 0.22281 0.22458 0.22765 Eigenvalues --- 0.23230 0.23784 0.24030 0.25162 0.25759 Eigenvalues --- 0.26619 0.26978 0.27824 0.28221 0.29086 Eigenvalues --- 0.30190 0.31126 0.31578 0.32704 0.32859 Eigenvalues --- 0.33136 0.33892 0.34379 0.34550 0.34675 Eigenvalues --- 0.34946 0.35088 0.35226 0.35275 0.35521 Eigenvalues --- 0.35593 0.35595 0.35756 0.36051 0.36566 Eigenvalues --- 0.36712 0.36916 0.37668 0.38815 0.39450 Eigenvalues --- 0.39855 0.41305 0.42066 0.42321 0.43163 Eigenvalues --- 0.43601 0.44005 0.44927 0.45731 0.46612 Eigenvalues --- 0.47391 0.47769 0.48527 0.49172 0.50034 Eigenvalues --- 0.50639 0.51298 0.52597 0.53502 0.58994 Eigenvalues --- 0.59902 0.62588 1.27811 Eigenvalue 1 is 3.18D-06 Eigenvector: D16 D40 D15 D62 D6 1 0.21207 0.18817 0.17530 0.16692 -0.16661 D86 D77 D39 D19 D48 1 0.16332 -0.16324 0.16149 0.15600 -0.15590 En-DIIS/RFO-DIIS IScMMF= 0 using points: 260 259 258 257 256 RFO step: Lambda=-1.69893980D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.39744 0.37144 0.14772 0.08161 0.00179 Iteration 1 RMS(Cart)= 0.00005837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 -0.00001 -0.00001 3.27541 R2 3.24659 0.00000 0.00000 0.00000 -0.00001 3.24658 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 -0.00001 -0.00001 2.54142 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84107 R7 2.55558 0.00000 0.00000 -0.00002 -0.00002 2.55556 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49453 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 -0.00001 -0.00001 2.49726 R13 2.46221 0.00000 0.00000 0.00000 0.00001 2.46221 R14 2.60716 0.00000 0.00000 0.00000 -0.00001 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00001 0.00001 2.06040 R21 2.95523 0.00000 0.00000 0.00001 0.00001 2.95524 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06363 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00001 0.00001 2.58136 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00001 0.00001 2.78675 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64534 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00001 0.00001 2.63381 R44 2.63594 0.00000 0.00000 -0.00001 -0.00001 2.63593 R45 2.61786 0.00000 0.00000 0.00001 0.00001 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00001 2.04400 R47 2.61718 0.00000 0.00000 0.00001 0.00001 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 -0.00001 -0.00001 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00001 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 -0.00001 -0.00001 2.11293 A5 2.25557 0.00000 0.00000 0.00001 0.00001 2.25558 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00001 0.00001 2.12277 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95448 A16 1.90068 0.00000 0.00000 0.00000 0.00001 1.90069 A17 1.86025 0.00000 0.00000 0.00001 0.00001 1.86026 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 -0.00002 -0.00002 1.91785 A20 1.89710 0.00000 0.00000 0.00002 0.00002 1.89712 A21 1.91356 0.00000 0.00000 0.00001 0.00000 1.91356 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86963 A24 1.91502 0.00000 0.00000 0.00001 0.00001 1.91503 A25 1.90809 0.00000 0.00000 -0.00003 -0.00003 1.90806 A26 1.92753 0.00000 0.00000 0.00001 0.00001 1.92754 A27 1.94411 0.00000 0.00000 -0.00001 -0.00001 1.94410 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00001 0.00001 1.91485 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92284 A34 1.92533 0.00000 0.00000 -0.00001 -0.00001 1.92532 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89868 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 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2.09845 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 -0.00001 -0.00001 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10632 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00000 -0.00001 -0.00001 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00001 0.00001 2.07604 A74 2.13823 0.00000 0.00000 -0.00001 -0.00001 2.13822 A75 2.06202 0.00000 0.00000 0.00001 0.00001 2.06203 A76 2.10253 0.00000 0.00000 -0.00001 -0.00001 2.10252 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 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3.13920 0.00000 0.00000 0.00000 -0.00001 3.13920 D87 -3.11601 0.00000 0.00000 -0.00003 -0.00002 -3.11604 D88 0.01591 0.00000 0.00000 -0.00001 -0.00001 0.01590 D89 3.13799 0.00000 0.00000 0.00003 0.00003 3.13802 D90 0.00041 0.00000 0.00000 0.00002 0.00002 0.00044 D91 0.00605 0.00000 0.00000 0.00002 0.00002 0.00606 D92 -3.13153 0.00000 0.00000 0.00001 0.00001 -3.13152 D93 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00403 0.00000 0.00000 -0.00001 -0.00001 -0.00404 D96 3.14073 0.00000 0.00000 0.00001 0.00001 3.14073 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13509 D99 3.13841 0.00000 0.00000 -0.00002 -0.00002 3.13839 D100 0.00334 0.00000 0.00000 -0.00002 -0.00002 0.00332 D101 -3.10964 0.00000 0.00000 -0.00003 -0.00003 -3.10967 D102 0.02718 0.00000 0.00000 -0.00002 -0.00002 0.02716 D103 0.00175 0.00000 0.00000 -0.00003 -0.00002 0.00173 D104 3.13857 0.00000 0.00000 -0.00002 -0.00001 3.13856 D105 -0.02217 0.00000 0.00000 0.00005 0.00005 -0.02212 D106 3.10870 0.00000 -0.00001 0.00002 0.00002 3.10871 D107 -3.13280 0.00000 0.00000 0.00005 0.00004 -3.13275 D108 -0.00194 0.00000 -0.00001 0.00002 0.00001 -0.00192 D109 3.13918 0.00000 0.00000 0.00001 0.00001 3.13919 D110 -0.00042 0.00000 0.00000 0.00002 0.00002 -0.00041 D111 0.00240 0.00000 0.00000 0.00000 -0.00001 0.00239 D112 -3.13721 0.00000 0.00000 0.00000 0.00001 -3.13720 D113 -3.14043 0.00000 0.00000 0.00002 0.00001 -3.14041 D114 0.00061 0.00000 0.00000 0.00002 0.00002 0.00063 D115 -0.00083 0.00000 0.00000 0.00001 0.00000 -0.00083 D116 3.14021 0.00000 0.00000 0.00002 0.00001 3.14022 D117 0.00069 0.00000 0.00000 -0.00002 -0.00002 0.00067 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D119 -3.14035 0.00000 0.00000 -0.00002 -0.00002 -3.14037 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 -0.00003 -0.00002 3.13174 D122 0.00072 0.00000 0.00000 0.00000 0.00001 0.00073 D123 -0.00873 0.00000 0.00000 -0.00005 -0.00004 -0.00878 D124 -3.13978 0.00000 0.00000 -0.00002 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-6.321826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992918 7.927607 6.677163 2 9 0 -2.007182 10.812314 2.835691 3 9 0 2.411868 9.469727 -0.000232 4 8 0 1.072949 8.393434 4.471031 5 7 0 1.117304 11.169520 5.084519 6 7 0 2.151552 10.906367 5.915132 7 7 0 2.700050 12.550352 4.462620 8 7 0 -0.511380 7.358177 6.486185 9 7 0 3.789787 4.282095 11.978718 10 6 0 3.071517 11.758946 5.503663 11 6 0 1.464500 12.144925 4.227261 12 6 0 -0.104915 10.396113 5.145249 13 6 0 -0.064533 9.169005 4.193347 14 6 0 -1.365225 8.319385 4.372095 15 6 0 -1.373736 7.104192 3.433460 16 6 0 -1.499382 7.859247 5.800291 17 6 0 -2.209270 7.235630 8.040484 18 6 0 -0.890943 7.007106 7.765287 19 6 0 2.997905 4.744444 11.268495 20 6 0 0.109706 6.429027 8.681374 21 6 0 -0.108384 6.398511 10.064195 22 6 0 0.832863 5.843740 10.916350 23 6 0 2.017578 5.316344 10.389643 24 6 0 2.251355 5.349107 9.010563 25 6 0 1.300657 5.902720 8.167342 26 6 0 0.062344 9.652436 2.751285 27 6 0 1.187885 9.325604 1.997041 28 6 0 1.313114 9.799867 0.701477 29 6 0 0.352725 10.600426 0.105778 30 6 0 -0.775810 10.932662 0.846869 31 6 0 -0.899427 10.457769 2.141279 32 1 0 4.042472 11.816232 5.975005 33 1 0 0.795303 12.524248 3.468495 34 1 0 0.904848 7.946699 5.320350 35 1 0 -2.219851 8.956949 4.135789 36 1 0 -2.757789 7.021979 8.945690 37 1 0 -1.011592 6.825594 10.485787 38 1 0 0.658283 5.825590 11.985906 39 1 0 3.170099 4.940654 8.605481 40 1 0 1.475489 5.924411 7.098191 41 1 0 1.961252 8.705642 2.430040 42 1 0 0.485196 10.953989 -0.909448 43 1 0 -1.559180 11.555903 0.432593 44 1 0 -0.946173 11.045210 4.900564 45 1 0 -0.210420 10.061378 6.177535 46 1 0 -0.494509 6.482348 3.614559 47 1 0 -2.270297 6.502768 3.599878 48 1 0 -1.365049 7.426616 2.389888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904092 0.000000 3 F 8.727969 5.419686 0.000000 4 O 4.649224 4.244116 4.789916 0.000000 5 N 5.471786 3.866165 5.515422 2.843412 0.000000 6 N 5.993268 5.175603 6.092883 3.092514 1.352345 7 N 7.660538 5.275007 5.430501 4.464022 2.190556 8 N 2.553185 5.243529 7.421431 2.764544 4.375342 9 N 9.348868 12.642925 13.126516 8.980517 10.104889 10 C 7.268674 5.814410 5.997375 4.048120 2.083759 11 C 6.607296 3.970503 5.091747 3.779738 1.344191 12 C 4.096443 3.020910 5.802444 2.419227 1.447642 13 C 4.035573 2.884021 4.879457 1.404452 2.488571 14 C 2.848897 2.997889 5.891261 2.441304 3.846267 15 C 3.717711 3.809035 5.631766 2.953805 5.045609 16 C 1.733271 4.215130 7.178968 2.944346 4.279869 17 C 1.718016 6.318495 9.539351 4.985426 5.939639 18 C 2.539613 6.326651 8.790696 4.078100 5.342777 19 C 8.191631 11.531788 12.233395 7.951485 9.113717 20 C 3.986085 7.606999 9.482409 4.744863 6.035305 21 C 4.704323 8.679768 10.820200 6.054647 7.004428 22 C 6.078636 9.902002 11.610891 6.935469 7.902854 23 C 6.760641 10.171852 11.196229 6.737268 7.950755 24 C 6.292520 9.279591 9.909576 5.591415 7.111758 25 C 4.975499 7.966958 8.981514 4.462984 6.105457 26 C 5.265186 2.373895 3.622774 2.358799 2.976318 27 C 6.429390 3.622442 2.346913 2.646277 3.596878 28 C 7.599743 4.074835 1.344860 4.030542 4.596232 29 C 7.843494 3.614759 2.351550 4.944186 5.069153 30 C 6.923745 2.342258 3.608192 4.795846 4.647328 31 C 5.599881 1.354633 4.065338 3.685036 3.638194 32 H 8.069147 6.889228 6.623323 4.774469 3.125350 33 H 6.765743 3.344411 4.896473 4.259788 2.133191 34 H 4.127213 4.781757 5.735792 0.974255 3.238415 35 H 2.848817 2.275492 6.230765 3.357450 4.114871 36 H 2.453908 7.229256 10.618208 6.047977 6.864917 37 H 4.432347 8.683842 11.343197 6.555969 7.250903 38 H 6.777352 10.756327 12.649992 7.952303 8.740563 39 H 7.114990 9.724768 9.754266 5.780433 7.443784 40 H 4.914949 7.361352 7.989598 3.627683 5.629773 41 H 6.571697 4.511218 2.587102 2.247710 3.718764 42 H 8.877665 4.500898 2.596493 5.987608 6.031057 43 H 7.363070 2.555095 4.506517 5.765266 5.380825 44 H 4.130970 2.333170 6.146250 3.360546 2.075386 45 H 3.541877 3.867839 6.737303 2.709471 2.045854 46 H 4.208369 4.652248 5.517079 2.615859 5.169942 47 H 3.467281 4.384678 6.609562 3.938378 5.954711 48 H 4.613207 3.474769 4.914476 3.348093 5.237599 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472914 6.431701 0.000000 9 N 9.128629 11.226902 7.624319 0.000000 10 C 1.320050 1.359442 5.759277 9.916932 0.000000 11 C 2.203400 1.321495 5.649761 11.283445 2.088225 12 C 2.438180 3.602021 3.345502 9.962240 3.474981 13 C 3.300605 4.375948 2.955652 9.967431 4.273116 14 C 4.630460 5.868197 2.474339 10.036662 5.726753 15 C 5.748294 6.878630 3.182342 10.375338 6.761120 16 C 4.756831 6.436695 1.302946 8.885060 6.015708 17 C 6.083436 8.071480 2.305145 7.760267 7.401524 18 C 5.280538 7.384471 1.379644 6.862064 6.587564 19 C 8.206346 10.360543 6.482065 1.159854 9.079755 20 C 5.645158 7.872635 2.463315 5.387466 6.875915 21 C 6.530145 8.781235 3.726328 4.831185 7.722984 22 C 7.237494 9.492927 4.871024 3.508669 8.324567 23 C 7.161533 9.376899 5.079537 2.595295 8.154183 24 C 6.361980 8.528953 4.247534 3.509307 7.352349 25 C 5.552743 7.737847 2.868470 4.832058 6.672819 26 C 3.993377 4.275988 4.420664 11.308400 4.589999 27 C 4.333463 4.331826 5.187552 11.482194 4.665364 28 C 5.395324 4.861579 6.538615 12.796714 5.476401 29 C 6.089168 5.319231 7.208915 13.881693 6.153955 30 C 5.852984 5.269931 6.681972 13.747464 6.096753 31 C 4.873570 4.766945 5.351286 12.526089 5.363496 32 H 2.099290 2.151358 6.393210 9.636993 1.080833 33 H 3.231560 2.148726 6.123901 12.219816 3.147815 34 H 3.266139 5.015183 1.926456 8.129334 4.388767 35 H 5.106413 6.101212 3.316520 10.930762 6.141729 36 H 6.955169 8.969327 3.347917 7.718612 8.262397 37 H 6.895584 9.100971 4.065793 5.634845 8.113649 38 H 8.055957 10.295196 5.827853 3.491239 9.113061 39 H 6.623077 8.677082 4.887650 3.492340 7.491335 40 H 5.164937 7.235252 2.525447 5.645593 6.255527 41 H 4.126169 4.411235 4.937802 10.681225 4.472416 42 H 7.025233 6.026032 8.283624 14.884197 6.961681 43 H 6.652042 5.947359 7.440751 14.657174 6.870250 44 H 3.262594 3.968902 4.037010 10.875169 4.124921 45 H 2.522256 4.196041 2.737360 9.113479 3.755922 46 H 5.645017 6.909781 3.002266 9.651708 6.642871 47 H 6.656188 7.875401 3.486586 10.576435 7.732191 48 H 6.074742 6.861043 4.184864 11.331638 6.938861 11 12 13 14 15 11 C 0.000000 12 C 2.522718 0.000000 13 C 3.345921 1.553558 0.000000 14 C 4.760575 2.549303 1.563844 0.000000 15 C 5.839066 3.921336 2.560253 1.535514 0.000000 16 C 5.442981 2.968048 2.521215 1.506476 2.487526 17 C 7.220694 4.774867 4.810229 3.917144 4.684023 18 C 6.668052 4.355205 4.256233 3.668892 4.359730 19 C 10.329445 8.891738 8.888925 8.909402 9.277254 20 C 7.371979 5.318649 5.261200 4.931406 5.495185 21 C 8.340565 6.338523 6.491873 6.137541 6.787176 22 C 9.211287 7.410071 7.553905 7.334009 7.902624 23 C 9.214682 7.603467 7.587639 7.528114 7.942663 24 C 8.347590 6.779744 6.569667 6.589203 6.879367 25 C 7.383509 5.594575 5.322124 5.229828 5.568263 26 C 3.218237 2.512388 1.526220 2.538110 3.003537 27 C 3.605408 3.567707 2.533147 3.629288 3.682373 28 C 4.237142 4.702491 3.806449 4.778992 4.685035 29 C 4.539620 5.064331 4.351011 5.133806 5.126186 30 C 4.232685 4.383383 3.849067 4.427622 4.658878 31 C 3.575747 3.107875 2.562995 3.125091 3.625076 32 H 3.131867 4.461620 5.200923 6.636298 7.615647 33 H 1.080479 2.854970 3.538698 4.813029 5.838062 34 H 4.374146 2.655167 1.924543 2.488236 3.076056 35 H 4.872986 2.750119 2.166490 1.092114 2.154504 36 H 8.144683 5.732877 5.869252 4.953814 5.683929 37 H 8.578780 6.487837 6.781099 6.303467 7.067113 38 H 10.038952 8.262370 8.510280 8.263397 8.883033 39 H 8.601128 7.242994 6.914385 7.064457 7.216449 40 H 6.851069 5.129111 4.619218 4.608379 4.789595 41 H 3.912216 3.807769 2.725392 3.871205 3.833228 42 H 5.363128 6.108912 5.433865 6.185458 6.094047 43 H 4.887647 5.066470 4.698353 5.102190 5.371901 44 H 2.733871 1.090372 2.190340 2.808025 4.226917 45 H 3.309093 1.090319 2.180508 2.761834 4.198595 46 H 6.023113 4.220468 2.781726 2.169496 1.092028 47 H 6.795311 4.715420 3.510901 2.171537 1.092350 48 H 5.800407 4.242389 2.824841 2.173978 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226556 1.365996 0.000000 19 C 7.734911 6.613678 5.702214 0.000000 20 C 3.596572 2.537518 1.474683 4.227613 0.000000 21 C 4.716938 3.034781 2.503551 3.719584 1.400246 22 C 5.972914 4.411637 3.775464 2.453541 2.420875 23 C 6.316448 5.202735 4.266780 1.435441 2.792172 24 C 5.538472 4.939352 3.764798 2.453816 2.421002 25 C 4.155857 3.756638 2.486851 3.720135 1.399855 26 C 3.866646 6.243141 5.748629 10.259083 6.749709 27 C 4.882245 7.240985 6.555122 10.498718 7.364302 28 C 6.137918 8.534842 7.909159 11.834598 8.745828 29 C 6.585730 8.991398 8.551417 12.880053 9.539417 30 C 5.874166 8.214070 7.955359 12.694300 9.079996 31 C 4.527762 6.848247 6.598228 11.451522 7.747384 32 H 6.811783 8.020748 7.118383 8.895074 7.198129 33 H 5.697814 7.609206 7.193379 11.234625 8.049588 34 H 2.453225 4.195531 3.175754 7.072182 3.772541 35 H 2.120045 4.267282 4.329104 9.790080 5.699085 36 H 3.489720 1.079777 2.208775 6.611399 2.940065 37 H 4.822888 2.753556 2.729217 4.584745 2.161130 38 H 6.859527 5.077148 4.648624 2.675329 3.403676 39 H 6.179913 5.875691 4.633380 2.675779 3.403971 40 H 3.778623 4.023017 2.686493 4.593638 2.150923 41 H 4.904179 7.143618 6.283701 9.740844 6.905823 42 H 7.650920 10.059206 9.629261 13.898722 10.611322 43 H 6.517747 8.773106 8.654854 13.586014 9.854564 44 H 3.356472 5.095823 4.951360 9.788051 6.059583 45 H 2.579363 3.930754 3.508937 8.030007 4.423309 46 H 2.771831 4.805898 4.202508 8.590693 5.102993 47 H 2.697437 4.501088 4.416742 9.468545 5.611725 48 H 3.440358 5.716504 5.412548 10.249833 6.538569 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407637 1.399685 0.000000 24 C 2.789221 2.426686 1.399137 0.000000 25 C 2.414385 2.789150 2.407578 1.386122 0.000000 26 C 8.005987 9.042575 8.998286 7.904996 6.702795 27 C 8.679123 9.581415 9.338005 8.132220 7.057016 28 C 10.062324 10.964726 10.698542 9.472617 8.421820 29 C 10.818447 11.820536 11.681230 10.510773 9.378477 30 C 10.293837 11.396465 11.419745 10.343389 9.121477 31 C 8.937333 10.064392 10.147841 9.122112 7.867800 32 H 7.956304 8.389824 8.114047 7.365216 6.877028 33 H 9.046798 10.005056 10.067280 9.182442 8.135059 34 H 5.091914 5.978532 5.818476 4.709378 3.527021 35 H 6.793371 8.061461 8.385732 7.534695 6.162444 36 H 2.942637 4.261987 5.272411 5.281499 4.281302 37 H 1.084401 2.133410 3.385698 3.873386 3.401967 38 H 2.146856 1.083863 2.157562 3.408457 3.872987 39 H 3.873195 3.408570 2.157007 1.083982 2.147638 40 H 3.395675 3.872702 3.390761 2.142454 1.083569 41 H 8.239331 9.026695 8.651346 7.392819 6.419455 42 H 11.896452 12.887398 12.720090 11.529989 10.419617 43 H 11.021400 12.176200 12.282839 11.252825 9.998175 44 H 6.996912 8.149229 8.469575 7.717633 6.493480 45 H 5.341641 6.429096 6.724669 6.024274 4.851507 46 H 6.461728 7.448886 7.319284 6.159616 4.928126 47 H 6.817048 7.974628 8.117536 7.145053 5.828679 48 H 7.844182 8.946333 8.938204 7.824817 6.542723 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405800 1.385313 0.000000 29 C 2.825193 2.428896 1.384954 0.000000 30 C 2.443006 2.785969 2.380749 1.390392 0.000000 31 C 1.394874 2.378965 2.720515 2.394056 1.384305 32 H 5.560198 5.493277 6.270983 7.038483 7.091849 33 H 3.049414 3.542685 3.917496 3.899338 3.445935 34 H 3.196787 3.609138 4.993486 5.876978 5.634946 35 H 2.758436 4.040150 4.998685 5.055705 4.099474 36 H 7.296788 8.316175 9.604997 10.031183 9.209375 37 H 8.304631 9.118474 10.487292 11.129030 10.480092 38 H 10.013897 10.597548 11.981737 12.807415 12.337623 39 H 8.132075 8.174867 9.462221 10.593185 10.567422 40 H 5.898367 6.137798 7.480874 8.486434 8.320453 41 H 2.146036 1.081637 2.146006 3.402904 3.867500 42 H 3.908172 3.404862 2.147679 1.083162 2.162231 43 H 3.410112 3.868862 3.377282 2.162204 1.083385 44 H 2.752513 3.992705 4.928244 4.987479 4.058834 45 H 3.461333 4.469134 5.690058 6.121597 5.430912 46 H 3.332384 3.678440 4.770689 5.476122 5.248287 47 H 4.010204 4.743049 5.666782 5.989974 5.425542 48 H 2.668770 3.205925 3.956717 4.270946 3.875624 31 32 33 34 35 31 C 0.000000 32 H 6.400410 0.000000 33 H 2.983949 4.162690 0.000000 34 H 4.434791 5.024593 4.939162 0.000000 35 H 2.823836 7.125651 4.718269 3.491065 0.000000 36 H 7.845902 8.834783 8.538097 5.235753 5.212354 37 H 9.101434 8.414106 9.218564 5.622398 6.806250 38 H 10.990916 9.136271 10.836839 6.999253 8.928236 39 H 9.422607 7.413097 9.462515 4.995974 8.072195 40 H 7.124784 6.524147 7.562750 2.752453 5.623846 41 H 3.367020 5.155000 4.125479 3.169523 4.522650 42 H 3.386791 7.797010 4.661359 6.930389 6.062992 43 H 2.135598 7.884454 3.962069 6.556520 4.572167 44 H 2.821512 5.160957 2.696501 3.633630 2.562805 45 H 4.113784 4.605174 3.796855 2.539775 3.070228 46 H 4.258929 7.389602 6.179765 2.648065 3.061394 47 H 4.432700 8.586337 6.758209 3.889282 2.512519 48 H 3.076767 7.833459 5.640600 3.743064 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336593 0.000000 38 H 4.726924 2.457407 0.000000 39 H 6.291861 4.957327 4.303441 0.000000 40 H 4.747479 4.298082 4.956547 2.472126 0.000000 41 H 8.219354 8.790191 10.065139 7.332975 5.455534 42 H 11.095108 12.212101 13.878783 11.571637 9.507871 43 H 9.719360 11.123956 13.085591 11.529255 9.238675 44 H 5.985932 7.000296 8.945433 8.242312 6.075902 45 H 4.836292 5.447312 7.241113 6.598837 4.561183 46 H 5.816752 6.899201 8.475832 6.380869 4.040777 47 H 5.393045 7.007446 8.908458 7.556069 5.157868 48 H 6.714313 8.125868 9.936837 8.085863 5.700298 41 42 43 44 45 41 H 0.000000 42 H 4.287888 0.000000 43 H 4.950477 2.518501 0.000000 44 H 4.475510 5.984428 4.538651 0.000000 45 H 4.538491 7.176766 6.087456 1.771979 0.000000 46 H 3.518079 6.435995 6.082712 4.762091 4.411236 47 H 4.911944 6.909424 6.005960 4.907022 4.852949 48 H 3.563959 5.172174 4.573806 4.424158 4.756196 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319174 0.0729746 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4845001534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4420437636 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000025 -0.000003 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1283 226. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2803 2684. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002485 0.000002542 0.000000769 2 9 -0.000000173 -0.000000022 0.000000043 3 9 0.000000223 -0.000001198 -0.000002547 4 8 -0.000000488 0.000001351 -0.000002020 5 7 -0.000002113 -0.000001889 -0.000003595 6 7 0.000006097 -0.000000568 0.000004565 7 7 0.000006616 -0.000004740 -0.000000969 8 7 -0.000002887 0.000000780 -0.000000840 9 7 0.000002586 -0.000003751 -0.000001256 10 6 0.000003249 0.000001294 -0.000000577 11 6 -0.000004603 0.000002731 0.000000893 12 6 0.000000209 -0.000005253 0.000000458 13 6 -0.000001433 0.000004357 -0.000001317 14 6 0.000003136 0.000003644 -0.000001310 15 6 -0.000003983 0.000001319 -0.000000580 16 6 0.000002470 0.000001094 0.000001186 17 6 0.000003376 -0.000000607 -0.000001590 18 6 -0.000000965 -0.000001687 0.000004454 19 6 -0.000001658 -0.000002330 -0.000001831 20 6 -0.000001948 0.000003681 -0.000000481 21 6 -0.000000171 0.000000142 -0.000001836 22 6 -0.000001388 -0.000002386 0.000001164 23 6 -0.000000407 -0.000000254 -0.000001839 24 6 0.000000000 -0.000003799 -0.000003259 25 6 -0.000000108 -0.000001597 -0.000000272 26 6 0.000006293 -0.000007430 0.000000316 27 6 -0.000002874 -0.000000749 -0.000001534 28 6 -0.000006016 0.000002498 0.000005972 29 6 0.000003296 -0.000001522 -0.000002036 30 6 -0.000000783 0.000000809 -0.000002654 31 6 -0.000002984 0.000005556 0.000003350 32 1 0.000003220 -0.000002918 -0.000000495 33 1 0.000002059 -0.000000082 0.000001900 34 1 -0.000000618 -0.000000828 0.000000874 35 1 -0.000000788 0.000002709 0.000000944 36 1 0.000000830 0.000001987 0.000002267 37 1 0.000002260 0.000000355 0.000000515 38 1 0.000000741 -0.000001348 -0.000000529 39 1 -0.000000749 -0.000001746 -0.000000891 40 1 -0.000000572 -0.000001173 -0.000000578 41 1 -0.000002856 0.000000245 -0.000001229 42 1 -0.000001147 0.000001495 0.000000650 43 1 -0.000000929 0.000003040 0.000001648 44 1 0.000001680 -0.000000051 0.000002139 45 1 0.000001599 0.000003909 -0.000000452 46 1 -0.000000957 0.000000006 0.000000387 47 1 -0.000001916 0.000001186 0.000000109 48 1 -0.000001943 0.000001198 0.000001914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007430 RMS 0.000002430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007325 RMS 0.000001262 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 DE= 1.15D-09 DEPred=-6.32D-11 R=-1.81D+01 Trust test=-1.81D+01 RLast= 2.76D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00000 0.00118 0.00175 0.00319 0.00399 Eigenvalues --- 0.00508 0.00627 0.00789 0.00944 0.01215 Eigenvalues --- 0.01304 0.01398 0.01466 0.01678 0.01802 Eigenvalues --- 0.01870 0.01895 0.01916 0.01977 0.02022 Eigenvalues --- 0.02097 0.02135 0.02187 0.02257 0.02274 Eigenvalues --- 0.02300 0.02408 0.02574 0.02587 0.02804 Eigenvalues --- 0.03085 0.03122 0.03393 0.03478 0.03965 Eigenvalues --- 0.04271 0.04803 0.04970 0.05166 0.05267 Eigenvalues --- 0.05388 0.05493 0.05846 0.06182 0.06489 Eigenvalues --- 0.07097 0.07708 0.08184 0.08648 0.10456 Eigenvalues --- 0.10701 0.11311 0.12549 0.13120 0.13345 Eigenvalues --- 0.13622 0.14046 0.14309 0.14498 0.14616 Eigenvalues --- 0.14989 0.15245 0.15679 0.15746 0.15917 Eigenvalues --- 0.16060 0.16971 0.17592 0.17971 0.19147 Eigenvalues --- 0.19248 0.19360 0.19977 0.20300 0.21292 Eigenvalues --- 0.21801 0.22190 0.22321 0.22604 0.22881 Eigenvalues --- 0.23559 0.23919 0.24155 0.24761 0.26095 Eigenvalues --- 0.26280 0.27062 0.27854 0.28407 0.29135 Eigenvalues --- 0.29807 0.31451 0.31653 0.32450 0.32739 Eigenvalues --- 0.33420 0.33847 0.34260 0.34383 0.34587 Eigenvalues --- 0.34737 0.35011 0.35123 0.35229 0.35450 Eigenvalues --- 0.35515 0.35566 0.35666 0.36176 0.36221 Eigenvalues --- 0.36447 0.37056 0.37353 0.38783 0.39487 Eigenvalues --- 0.39959 0.40799 0.41533 0.42041 0.43188 Eigenvalues --- 0.43588 0.44511 0.44737 0.45540 0.46282 Eigenvalues --- 0.46539 0.47671 0.48146 0.48742 0.49371 Eigenvalues --- 0.49922 0.50682 0.51887 0.53488 0.58234 Eigenvalues --- 0.59139 0.63793 1.25056 Eigenvalue 1 is 4.70D-06 Eigenvector: D36 D37 D38 D30 D39 1 0.21800 0.21347 0.20355 0.19104 0.19019 D40 D31 D32 D41 D33 1 0.18929 0.18651 0.17659 0.17651 0.16702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 261 260 259 258 257 RFO step: Lambda=-8.17970142D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02027 0.31788 0.59101 0.06076 0.01007 Iteration 1 RMS(Cart)= 0.00003671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27541 0.00000 0.00001 0.00000 0.00001 3.27542 R2 3.24658 0.00000 0.00000 0.00000 0.00001 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54142 0.00000 0.00001 0.00000 0.00001 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84107 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55556 0.00001 0.00002 0.00000 0.00002 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49453 0.00000 0.00000 0.00000 0.00000 2.49453 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49726 0.00000 0.00001 0.00000 0.00001 2.49727 R13 2.46221 0.00000 0.00000 0.00000 -0.00001 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 -0.00001 0.00000 0.00000 2.06040 R21 2.95524 0.00000 -0.00001 0.00000 -0.00001 2.95523 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00001 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00001 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06363 0.00000 0.00000 0.00000 0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 -0.00001 2.06410 R29 2.58136 0.00000 -0.00001 0.00000 -0.00001 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78675 0.00000 -0.00001 0.00000 -0.00001 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 0.00000 0.00001 2.64535 R35 2.61840 0.00000 0.00000 0.00000 0.00001 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 -0.00001 0.00000 -0.00001 2.63380 R44 2.63593 0.00000 0.00001 0.00000 0.00001 2.63594 R45 2.61786 0.00000 -0.00001 -0.00001 -0.00001 2.61785 R46 2.04400 0.00000 0.00000 0.00000 -0.00001 2.04399 R47 2.61718 0.00000 -0.00001 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00001 0.00000 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 -0.00001 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11293 0.00000 0.00001 0.00000 0.00001 2.11294 A5 2.25558 0.00000 -0.00001 0.00000 -0.00001 2.25557 A6 1.78837 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12277 0.00000 -0.00001 0.00000 -0.00001 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95448 0.00000 0.00001 0.00001 0.00001 1.95450 A16 1.90069 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86026 0.00000 -0.00001 0.00000 -0.00001 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91785 0.00000 0.00002 -0.00001 0.00002 1.91787 A20 1.89712 0.00000 -0.00002 0.00000 -0.00002 1.89710 A21 1.91356 0.00000 -0.00001 0.00000 -0.00001 1.91355 A22 1.92945 0.00000 0.00000 0.00000 0.00001 1.92945 A23 1.86963 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91503 0.00000 -0.00001 0.00000 -0.00001 1.91502 A25 1.90806 0.00000 0.00003 0.00000 0.00003 1.90809 A26 1.92754 0.00000 -0.00001 0.00000 -0.00001 1.92753 A27 1.94410 0.00000 0.00001 0.00000 0.00001 1.94411 A28 1.92663 0.00000 0.00001 0.00000 0.00001 1.92664 A29 1.88490 0.00000 0.00000 0.00000 -0.00001 1.88489 A30 1.91485 0.00000 -0.00001 0.00000 -0.00001 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92284 0.00000 0.00000 0.00000 0.00000 1.92284 A34 1.92532 0.00000 0.00001 0.00000 0.00001 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89868 0.00000 0.00000 0.00000 0.00000 1.89868 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 0.00000 0.00000 0.00000 0.00000 2.15196 A42 1.92595 0.00000 0.00001 0.00000 0.00001 1.92595 A43 2.10974 0.00000 0.00000 0.00000 0.00001 2.10975 A44 2.24728 0.00000 -0.00001 0.00000 -0.00001 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00001 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00001 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07646 0.00000 -0.00001 0.00000 -0.00001 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09289 0.00000 -0.00001 0.00000 -0.00001 2.09287 A59 2.09845 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 -0.00001 2.09570 A62 2.09958 0.00000 0.00001 0.00000 0.00001 2.09958 A63 2.10632 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00001 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07604 0.00000 -0.00001 0.00000 -0.00001 2.07603 A74 2.13822 0.00000 0.00001 0.00000 0.00001 2.13823 A75 2.06203 0.00000 -0.00001 0.00000 -0.00001 2.06202 A76 2.10252 0.00000 0.00001 0.00000 0.00001 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00001 0.00000 0.00001 2.11829 A80 2.08327 0.00000 -0.00001 0.00000 -0.00001 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14145 0.00000 0.00003 0.00001 0.00004 3.14149 A85 3.14193 0.00000 -0.00002 -0.00001 -0.00003 3.14190 D1 0.00025 0.00000 0.00000 0.00000 0.00001 0.00026 D2 3.12764 0.00000 -0.00002 0.00001 -0.00001 3.12763 D3 0.00807 0.00000 0.00000 -0.00001 0.00000 0.00807 D4 -3.11305 0.00000 -0.00003 -0.00001 -0.00004 -3.11309 D5 1.26407 0.00000 -0.00001 0.00000 -0.00001 1.26405 D6 -0.84941 0.00000 0.00000 0.00000 0.00000 -0.84941 D7 -2.95044 0.00000 0.00001 0.00000 0.00001 -2.95043 D8 0.00511 0.00000 -0.00002 -0.00001 -0.00003 0.00508 D9 3.08666 0.00000 -0.00001 0.00000 -0.00001 3.08665 D10 -0.00614 0.00000 0.00004 0.00000 0.00004 -0.00610 D11 -3.14022 0.00000 0.00002 0.00000 0.00003 -3.14019 D12 -3.08132 0.00000 0.00002 0.00000 0.00002 -3.08130 D13 0.06779 0.00000 0.00001 0.00000 0.00001 0.06780 D14 -1.58289 0.00000 0.00003 -0.00001 0.00003 -1.58287 D15 2.55866 0.00000 0.00003 -0.00001 0.00002 2.55869 D16 0.51491 0.00000 0.00006 -0.00001 0.00005 0.51497 D17 1.48564 0.00000 0.00005 0.00000 0.00005 1.48569 D18 -0.65598 0.00000 0.00005 -0.00001 0.00004 -0.65594 D19 -2.69973 0.00000 0.00008 -0.00001 0.00007 -2.69966 D20 -0.00262 0.00000 0.00000 0.00001 0.00001 -0.00261 D21 3.13198 0.00000 0.00002 0.00000 0.00002 3.13200 D22 -0.00088 0.00000 0.00002 -0.00001 0.00001 -0.00087 D23 -3.13536 0.00000 0.00000 0.00000 0.00001 -3.13535 D24 0.00417 0.00000 -0.00004 0.00001 -0.00003 0.00414 D25 3.13790 0.00000 -0.00002 0.00000 -0.00002 3.13788 D26 -0.00851 0.00000 -0.00001 0.00000 -0.00001 -0.00852 D27 -3.13585 0.00000 0.00001 -0.00001 0.00001 -3.13585 D28 0.01514 0.00000 0.00001 0.00000 0.00000 0.01515 D29 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D30 0.95243 0.00000 0.00002 -0.00002 0.00000 0.95243 D31 3.07459 0.00000 0.00001 -0.00002 -0.00001 3.07458 D32 -1.09229 0.00000 0.00001 -0.00002 -0.00001 -1.09230 D33 3.07657 0.00000 0.00002 -0.00002 0.00000 3.07657 D34 -1.08446 0.00000 0.00002 -0.00002 0.00000 -1.08446 D35 1.03185 0.00000 0.00001 -0.00002 0.00000 1.03184 D36 -1.11145 0.00000 0.00001 -0.00003 -0.00001 -1.11146 D37 1.01071 0.00000 0.00001 -0.00003 -0.00002 1.01069 D38 3.12701 0.00000 0.00001 -0.00002 -0.00002 3.12700 D39 -1.04223 0.00000 0.00001 -0.00002 -0.00001 -1.04224 D40 1.08956 0.00000 0.00001 -0.00002 -0.00001 1.08955 D41 -3.13050 0.00000 0.00000 -0.00002 -0.00001 -3.13051 D42 3.12835 0.00000 0.00002 -0.00002 0.00000 3.12835 D43 -1.02305 0.00000 0.00002 -0.00002 0.00000 -1.02305 D44 1.04008 0.00000 0.00002 -0.00002 0.00000 1.04008 D45 1.02381 0.00000 0.00000 -0.00002 -0.00002 1.02379 D46 -3.12759 0.00000 0.00000 -0.00002 -0.00002 -3.12761 D47 -1.06446 0.00000 0.00000 -0.00002 -0.00002 -1.06449 D48 -0.02886 0.00000 0.00002 0.00000 0.00003 -0.02883 D49 -3.13854 0.00000 0.00003 0.00001 0.00003 -3.13850 D50 2.04339 0.00000 0.00003 0.00000 0.00003 2.04341 D51 -1.06629 0.00000 0.00003 0.00001 0.00004 -1.06626 D52 -2.13109 0.00000 0.00003 0.00000 0.00002 -2.13107 D53 1.04241 0.00000 0.00003 0.00000 0.00003 1.04245 D54 1.00700 0.00000 0.00000 0.00001 0.00001 1.00701 D55 3.10348 0.00000 0.00000 0.00001 0.00001 3.10349 D56 -1.08918 0.00000 0.00001 0.00001 0.00001 -1.08917 D57 -1.13158 0.00000 0.00000 0.00000 0.00000 -1.13158 D58 0.96490 0.00000 0.00000 0.00000 0.00000 0.96490 D59 3.05542 0.00000 0.00000 0.00000 0.00000 3.05542 D60 3.08496 0.00000 0.00000 0.00000 0.00001 3.08497 D61 -1.10174 0.00000 0.00000 0.00000 0.00001 -1.10173 D62 0.98878 0.00000 0.00001 0.00000 0.00001 0.98879 D63 2.36967 0.00000 0.00001 0.00002 0.00003 2.36970 D64 -0.78748 0.00000 -0.00001 0.00002 0.00001 -0.78747 D65 -1.76460 0.00000 0.00002 0.00002 0.00004 -1.76456 D66 1.36144 0.00000 0.00000 0.00002 0.00002 1.36146 D67 0.30964 0.00000 0.00001 0.00002 0.00003 0.30967 D68 -2.84751 0.00000 -0.00001 0.00002 0.00002 -2.84749 D69 -0.01465 0.00000 -0.00001 0.00001 0.00000 -0.01465 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13765 D71 3.10440 0.00000 0.00003 0.00001 0.00004 3.10444 D72 -0.02649 0.00000 0.00004 0.00000 0.00004 -0.02645 D73 2.83198 0.00000 0.00000 -0.00001 0.00000 2.83198 D74 -0.30737 0.00000 -0.00003 -0.00001 -0.00004 -0.30740 D75 -0.32080 0.00000 -0.00001 0.00000 -0.00001 -0.32081 D76 2.82303 0.00000 -0.00004 0.00000 -0.00004 2.82299 D77 3.13261 0.00000 -0.00004 0.00001 -0.00003 3.13258 D78 -0.02753 0.00000 -0.00004 0.00000 -0.00004 -0.02757 D79 -0.01121 0.00000 0.00000 0.00001 0.00000 -0.01121 D80 3.11184 0.00000 -0.00001 0.00000 -0.00001 3.11183 D81 -3.13624 0.00000 0.00003 0.00000 0.00003 -3.13621 D82 -0.00115 0.00000 0.00003 0.00000 0.00003 -0.00112 D83 0.00755 0.00000 -0.00001 0.00000 -0.00001 0.00755 D84 -3.14054 0.00000 -0.00001 0.00000 -0.00001 -3.14055 D85 0.00726 0.00000 0.00002 -0.00001 0.00001 0.00727 D86 3.13920 0.00000 0.00000 -0.00001 -0.00001 3.13919 D87 -3.11604 0.00000 0.00002 0.00000 0.00002 -3.11602 D88 0.01590 0.00000 0.00001 0.00000 0.00000 0.01591 D89 3.13802 0.00000 -0.00003 0.00000 -0.00003 3.13799 D90 0.00044 0.00000 -0.00002 0.00000 -0.00002 0.00042 D91 0.00606 0.00000 -0.00002 0.00000 -0.00002 0.00605 D92 -3.13152 0.00000 -0.00001 0.00000 0.00000 -3.13153 D93 3.14156 0.00000 0.00002 0.00001 0.00003 -3.14159 D94 0.00315 0.00000 0.00000 0.00000 0.00000 0.00315 D95 -0.00404 0.00000 0.00001 0.00001 0.00002 -0.00402 D96 3.14073 0.00000 -0.00001 -0.00001 -0.00001 3.14072 D97 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 D98 -3.13509 0.00000 0.00000 -0.00001 -0.00001 -3.13509 D99 3.13839 0.00000 0.00002 0.00000 0.00003 3.13842 D100 0.00332 0.00000 0.00002 0.00000 0.00003 0.00335 D101 -3.10967 0.00000 0.00003 0.00000 0.00003 -3.10964 D102 0.02716 0.00000 0.00002 0.00000 0.00002 0.02719 D103 0.00173 0.00000 0.00003 -0.00001 0.00002 0.00175 D104 3.13856 0.00000 0.00002 0.00000 0.00001 3.13857 D105 -0.02212 0.00000 -0.00005 0.00000 -0.00005 -0.02216 D106 3.10871 0.00000 -0.00002 0.00000 -0.00002 3.10869 D107 -3.13275 0.00000 -0.00005 0.00001 -0.00004 -3.13279 D108 -0.00192 0.00000 -0.00002 0.00001 -0.00001 -0.00193 D109 3.13919 0.00000 -0.00001 0.00000 -0.00001 3.13918 D110 -0.00041 0.00000 -0.00002 0.00000 -0.00002 -0.00043 D111 0.00239 0.00000 0.00000 0.00000 0.00000 0.00239 D112 -3.13720 0.00000 0.00000 -0.00001 -0.00001 -3.13721 D113 -3.14041 0.00000 -0.00002 0.00000 -0.00001 -3.14043 D114 0.00063 0.00000 -0.00002 -0.00001 -0.00003 0.00061 D115 -0.00083 0.00000 -0.00001 0.00001 0.00000 -0.00083 D116 3.14022 0.00000 -0.00001 0.00000 -0.00002 3.14020 D117 0.00067 0.00000 0.00002 0.00000 0.00001 0.00068 D118 3.14117 0.00000 -0.00001 -0.00001 -0.00001 3.14115 D119 -3.14037 0.00000 0.00002 0.00000 0.00003 -3.14034 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D121 3.13174 0.00000 0.00002 0.00000 0.00002 3.13176 D122 0.00073 0.00000 0.00000 0.00000 -0.00001 0.00072 D123 -0.00878 0.00000 0.00005 0.00000 0.00005 -0.00873 D124 -3.13979 0.00000 0.00002 0.00000 0.00002 -3.13977 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.286685D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992918 7.927585 6.677154 2 9 0 -2.007176 10.812317 2.835658 3 9 0 2.411849 9.469644 -0.000257 4 8 0 1.072968 8.393459 4.471028 5 7 0 1.117299 11.169546 5.084536 6 7 0 2.151568 10.906386 5.915134 7 7 0 2.700019 12.550416 4.462656 8 7 0 -0.511367 7.358193 6.486189 9 7 0 3.789829 4.282085 11.978685 10 6 0 3.071515 11.758985 5.503668 11 6 0 1.464459 12.144997 4.227319 12 6 0 -0.104912 10.396120 5.145243 13 6 0 -0.064522 9.169020 4.193337 14 6 0 -1.365211 8.319402 4.372095 15 6 0 -1.373743 7.104200 3.433466 16 6 0 -1.499367 7.859257 5.800293 17 6 0 -2.209261 7.235612 8.040475 18 6 0 -0.890931 7.007109 7.765289 19 6 0 2.997899 4.744417 11.268502 20 6 0 0.109714 6.429036 8.681380 21 6 0 -0.108381 6.398514 10.064198 22 6 0 0.832849 5.843718 10.916361 23 6 0 2.017560 5.316312 10.389657 24 6 0 2.251341 5.349068 9.010576 25 6 0 1.300659 5.902703 8.167352 26 6 0 0.062347 9.652418 2.751264 27 6 0 1.187865 9.325554 1.997013 28 6 0 1.313102 9.799816 0.701456 29 6 0 0.352738 10.600394 0.105748 30 6 0 -0.775795 10.932653 0.846839 31 6 0 -0.899418 10.457771 2.141257 32 1 0 4.042482 11.816261 5.974992 33 1 0 0.795238 12.524350 3.468591 34 1 0 0.904870 7.946732 5.320355 35 1 0 -2.219834 8.956973 4.135795 36 1 0 -2.757768 7.021971 8.945693 37 1 0 -1.011576 6.825620 10.485791 38 1 0 0.658264 5.825571 11.985916 39 1 0 3.170090 4.940615 8.605506 40 1 0 1.475498 5.924392 7.098202 41 1 0 1.961214 8.705570 2.430006 42 1 0 0.485225 10.953969 -0.909471 43 1 0 -1.559152 11.555922 0.432574 44 1 0 -0.946174 11.045210 4.900563 45 1 0 -0.210431 10.061397 6.177530 46 1 0 -0.494520 6.482344 3.614564 47 1 0 -2.270310 6.502786 3.599887 48 1 0 -1.365056 7.426621 2.389896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904127 0.000000 3 F 8.727960 5.419683 0.000000 4 O 4.649243 4.244124 4.789903 0.000000 5 N 5.471803 3.866187 5.515491 2.843416 0.000000 6 N 5.993302 5.175632 6.092933 3.092510 1.352353 7 N 7.660556 5.275017 5.430635 4.464041 2.190558 8 N 2.553188 5.243547 7.421415 2.764555 4.375339 9 N 9.348880 12.642948 13.126487 8.980515 10.104891 10 C 7.268704 5.814427 5.997452 4.048124 2.083764 11 C 6.607304 3.970517 5.091902 3.779775 1.344190 12 C 4.096461 3.020928 5.802466 2.419218 1.447644 13 C 4.035593 2.884028 4.879449 1.404454 2.488582 14 C 2.848903 2.997896 5.891240 2.441308 3.846264 15 C 3.717688 3.809034 5.631739 2.953831 5.045627 16 C 1.733277 4.215150 7.178951 2.944354 4.279867 17 C 1.718019 6.318527 9.539336 4.985438 5.939648 18 C 2.539619 6.326679 8.790685 4.078114 5.342781 19 C 8.191637 11.531827 12.233403 7.951510 9.113746 20 C 3.986088 7.607025 9.482402 4.744879 6.035308 21 C 4.704326 8.679797 10.820197 6.054663 7.004432 22 C 6.078640 9.902044 11.610905 6.935499 7.902881 23 C 6.760645 10.171896 11.196247 6.737304 7.950794 24 C 6.292525 9.279638 9.909593 5.591456 7.111808 25 C 4.975505 7.966997 8.981518 4.463017 6.105491 26 C 5.265198 2.373902 3.622766 2.358797 2.976366 27 C 6.429385 3.622440 2.346910 2.646271 3.596955 28 C 7.599738 4.074827 1.344865 4.030531 4.596290 29 C 7.843513 3.614763 2.351546 4.944185 5.069202 30 C 6.923774 2.342260 3.608191 4.795850 4.647364 31 C 5.599906 1.354630 4.065337 3.685041 3.638222 32 H 8.069182 6.889244 6.623381 4.774463 3.125356 33 H 6.765742 3.344426 4.896689 4.259845 2.133189 34 H 4.127229 4.781768 5.735779 0.974257 3.238405 35 H 2.848826 2.275495 6.230749 3.357450 4.114856 36 H 2.453915 7.229290 10.618195 6.047986 6.864914 37 H 4.432353 8.683864 11.343188 6.555975 7.250886 38 H 6.777355 10.756366 12.650006 7.952330 8.740584 39 H 7.114999 9.724819 9.754291 5.780481 7.443841 40 H 4.914958 7.361394 7.989599 3.627722 5.629814 41 H 6.571678 4.511214 2.587095 2.247702 3.718857 42 H 8.877690 4.500903 2.596492 5.987606 6.031095 43 H 7.363104 2.555091 4.506522 5.765270 5.380839 44 H 4.130984 2.333194 6.146280 3.360538 2.075385 45 H 3.541895 3.867853 6.737327 2.709479 2.045848 46 H 4.208345 4.652256 5.517053 2.615896 5.169975 47 H 3.467245 4.384671 6.609531 3.938406 5.954723 48 H 4.613186 3.474760 4.914447 3.348110 5.237619 6 7 8 9 10 6 N 0.000000 7 N 2.261266 0.000000 8 N 4.472918 6.431708 0.000000 9 N 9.128632 11.226917 7.624320 0.000000 10 C 1.320051 1.359440 5.759285 9.916948 0.000000 11 C 2.203406 1.321499 5.649767 11.283458 2.088230 12 C 2.438197 3.602022 3.345495 9.962247 3.474991 13 C 3.300618 4.375965 2.955661 9.967437 4.273128 14 C 4.630463 5.868201 2.474341 10.036661 5.726756 15 C 5.748314 6.878666 3.182345 10.375335 6.761145 16 C 4.756838 6.436699 1.302943 8.885059 6.015716 17 C 6.083460 8.071491 2.305141 7.760277 7.401547 18 C 5.280552 7.384481 1.379647 6.862068 6.587582 19 C 8.206381 10.360593 6.482075 1.159855 9.079807 20 C 5.645170 7.872649 2.463319 5.387473 6.875935 21 C 6.530162 8.781246 3.726330 4.831209 7.723007 22 C 7.237534 9.492967 4.871034 3.508698 8.324618 23 C 7.161581 9.376959 5.079549 2.595298 8.154248 24 C 6.362036 8.529028 4.247550 3.509283 7.352424 25 C 5.552781 7.737899 2.868485 4.832042 6.672870 26 C 3.993414 4.276047 4.420665 11.308399 4.590038 27 C 4.333524 4.331945 5.187542 11.482185 4.665443 28 C 5.395364 4.861684 6.538604 12.796696 5.476459 29 C 6.089202 5.319301 7.208923 13.881687 6.153992 30 C 5.853013 5.269970 6.681987 13.747471 6.096776 31 C 4.873594 4.766971 5.351299 12.526098 5.363514 32 H 2.099289 2.151360 6.393218 9.637011 1.080835 33 H 3.231565 2.148730 6.123912 12.219829 3.147819 34 H 3.266125 5.015189 1.926467 8.129329 4.388762 35 H 5.106409 6.101199 3.316520 10.930762 6.141720 36 H 6.955181 8.969324 3.347913 7.718617 8.262408 37 H 6.895581 9.100955 4.065791 5.634873 8.113648 38 H 8.055993 10.295229 5.827861 3.491289 9.113107 39 H 6.623135 8.677168 4.887670 3.492288 7.491415 40 H 5.164977 7.235313 2.525467 5.645565 6.255581 41 H 4.126250 4.411388 4.937783 10.681213 4.472528 42 H 7.025254 6.026086 8.283634 14.884187 6.961702 43 H 6.652053 5.947363 7.440768 14.657182 6.870248 44 H 3.262611 3.968895 4.036999 10.875174 4.124929 45 H 2.522280 4.196037 2.737360 9.113502 3.755938 46 H 5.645047 6.909837 3.002270 9.651700 6.642911 47 H 6.656206 7.875429 3.486595 10.576439 7.732213 48 H 6.074760 6.861082 4.184863 11.331629 6.938884 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.345949 1.553554 0.000000 14 C 4.760585 2.549287 1.563840 0.000000 15 C 5.839111 3.921332 2.560262 1.535517 0.000000 16 C 5.442984 2.968041 2.521223 1.506479 2.487522 17 C 7.220696 4.774879 4.810244 3.917146 4.684004 18 C 6.668057 4.355211 4.256249 3.668899 4.359728 19 C 10.329486 8.891765 8.888953 8.909415 9.277264 20 C 7.371988 5.318654 5.261216 4.931411 5.495188 21 C 8.340567 6.338532 6.491890 6.137546 6.787175 22 C 9.211315 7.410098 7.553936 7.334023 7.902631 23 C 9.214732 7.603500 7.587675 7.528130 7.942675 24 C 8.347658 6.779784 6.569707 6.589222 6.879381 25 C 7.383558 5.594602 5.322156 5.229844 5.568276 26 C 3.218323 2.512410 1.526219 2.538099 3.003526 27 C 3.605555 3.567735 2.533143 3.629263 3.682342 28 C 4.237274 4.702508 3.806440 4.778972 4.685014 29 C 4.539721 5.064354 4.351014 5.133809 5.126189 30 C 4.232748 4.383404 3.849072 4.427632 4.658887 31 C 3.575794 3.107889 2.562999 3.125096 3.625083 32 H 3.131874 4.461633 5.200929 6.636298 7.615666 33 H 1.080478 2.854960 3.538741 4.813050 5.838128 34 H 4.374162 2.655150 1.924546 2.488241 3.076083 35 H 4.872975 2.750095 2.166481 1.092115 2.154507 36 H 8.144670 5.732882 5.869265 4.953820 5.683919 37 H 8.578752 6.487831 6.781107 6.303469 7.067111 38 H 10.038970 8.262394 8.510308 8.263407 8.883037 39 H 8.601211 7.243038 6.914431 7.064483 7.216476 40 H 6.851133 5.129142 4.619255 4.608401 4.789616 41 H 3.912385 3.807800 2.725386 3.871168 3.833178 42 H 5.363213 6.108930 5.433868 6.185467 6.094062 43 H 4.887670 5.066479 4.698357 5.102206 5.371923 44 H 2.733850 1.090370 2.190335 2.808006 4.226907 45 H 3.309074 1.090317 2.180516 2.761822 4.198595 46 H 6.023181 4.220475 2.781745 2.169502 1.092032 47 H 6.795345 4.715413 3.510910 2.171545 1.092350 48 H 5.800461 4.242383 2.824843 2.173976 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734917 6.613677 5.702216 0.000000 20 C 3.596573 2.537512 1.474680 4.227618 0.000000 21 C 4.716937 3.034779 2.503548 3.719591 1.400245 22 C 5.972920 4.411634 3.775466 2.453550 2.420880 23 C 6.316456 5.202729 4.266781 1.435443 2.792175 24 C 5.538482 4.939344 3.764799 2.453809 2.421006 25 C 4.155866 3.756632 2.486852 3.720132 1.399857 26 C 3.866646 6.243149 5.748639 10.259107 6.749719 27 C 4.882231 7.240978 6.555119 10.498740 7.364304 28 C 6.137906 8.534834 7.909153 11.834613 8.745826 29 C 6.585740 8.991412 8.551431 12.880078 9.539431 30 C 5.874183 8.214094 7.955382 12.694333 9.080017 31 C 4.527777 6.848268 6.598248 11.451554 7.747403 32 H 6.811791 8.020777 7.118404 8.895132 7.198152 33 H 5.697819 7.609199 7.193381 11.234665 8.049594 34 H 2.453232 4.195540 3.175767 7.072203 3.772554 35 H 2.120049 4.267286 4.329109 9.790091 5.699088 36 H 3.489722 1.079778 2.208768 6.611384 2.940049 37 H 4.822886 2.753563 2.729217 4.584750 2.161127 38 H 6.859532 5.077146 4.648626 2.675344 3.403680 39 H 6.179929 5.875686 4.633384 2.675760 3.403976 40 H 3.778637 4.023012 2.686497 4.593631 2.150926 41 H 4.904151 7.143599 6.283688 9.740865 6.905818 42 H 7.650934 10.059224 9.629277 13.898745 10.611336 43 H 6.517769 8.773135 8.654879 13.586046 9.854586 44 H 3.356462 5.095830 4.951361 9.788072 6.059583 45 H 2.579357 3.930770 3.508951 8.030046 4.423325 46 H 2.771826 4.805875 4.202503 8.590701 5.102995 47 H 2.697435 4.501065 4.416742 9.468556 5.611731 48 H 3.440352 5.716486 5.412544 10.249840 6.538569 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407636 1.399683 0.000000 24 C 2.789220 2.426687 1.399139 0.000000 25 C 2.414384 2.789153 2.407580 1.386122 0.000000 26 C 8.006001 9.042603 8.998318 7.905031 6.702820 27 C 8.679130 9.581439 9.338035 8.132250 7.057033 28 C 10.062326 10.964745 10.698566 9.472641 8.421832 29 C 10.818464 11.820567 11.681265 10.510808 9.378503 30 C 10.293861 11.396502 11.419785 10.343432 9.121512 31 C 8.937355 10.064427 10.147880 9.122154 7.867834 32 H 7.956335 8.389883 8.114118 7.365293 6.877079 33 H 9.046792 10.005076 10.067326 9.182512 8.135111 34 H 5.091926 5.978556 5.818507 4.709414 3.527053 35 H 6.793373 8.061470 8.385745 7.534712 6.162458 36 H 2.942619 4.261965 5.272387 5.281477 4.281286 37 H 1.084399 2.133408 3.385694 3.873383 3.401965 38 H 2.146860 1.083862 2.157561 3.408459 3.872989 39 H 3.873194 3.408569 2.157005 1.083981 2.147642 40 H 3.395674 3.872704 3.390762 2.142453 1.083568 41 H 8.239333 9.026716 8.651375 7.392847 6.419465 42 H 11.896469 12.887428 12.720123 11.530023 10.419643 43 H 11.021424 12.176236 12.282879 11.252867 9.998210 44 H 6.996915 8.149250 8.469602 7.717665 6.493501 45 H 5.341658 6.429134 6.724715 6.024327 4.851548 46 H 6.461727 7.448891 7.319294 6.159628 4.928137 47 H 6.817047 7.974632 8.117545 7.145066 5.828693 48 H 7.844179 8.946338 8.938214 7.824830 6.542733 26 27 28 29 30 26 C 0.000000 27 C 1.393745 0.000000 28 C 2.405790 1.385307 0.000000 29 C 2.825197 2.428896 1.384952 0.000000 30 C 2.443014 2.785970 2.380745 1.390395 0.000000 31 C 1.394881 2.378964 2.720510 2.394062 1.384309 32 H 5.560226 5.493340 6.271024 7.038506 7.091863 33 H 3.049538 3.542880 3.917691 3.899503 3.446045 34 H 3.196785 3.609132 4.993475 5.876980 5.634953 35 H 2.758426 4.040129 4.998669 5.055713 4.099486 36 H 7.296797 8.316169 9.604990 10.031200 9.209402 37 H 8.304637 9.118473 10.487286 11.129041 10.480110 38 H 10.013923 10.597572 11.981755 12.807445 12.337659 39 H 8.132116 8.174906 9.462254 10.593227 10.567471 40 H 5.898394 6.137815 7.480885 8.486460 8.320490 41 H 2.146025 1.081634 2.145999 3.402900 3.867497 42 H 3.908177 3.404863 2.147682 1.083162 2.162234 43 H 3.410119 3.868864 3.377283 2.162214 1.083387 44 H 2.752538 3.992736 4.928268 4.987512 4.058863 45 H 3.461354 4.469163 5.690076 6.121619 5.430929 46 H 3.332380 3.678414 4.770672 5.476127 5.248301 47 H 4.010191 4.743016 5.666758 5.989973 5.425548 48 H 2.668752 3.205886 3.956692 4.270946 3.875630 31 32 33 34 35 31 C 0.000000 32 H 6.400422 0.000000 33 H 2.984028 4.162696 0.000000 34 H 4.434798 5.024581 4.939194 0.000000 35 H 2.823840 7.125642 4.718262 3.491066 0.000000 36 H 7.845925 8.834800 8.538072 5.235759 5.212363 37 H 9.101448 8.414114 9.218525 5.622400 6.806247 38 H 10.990949 9.136328 10.836846 6.999274 8.928243 39 H 9.422655 7.413176 9.462603 4.996017 8.072220 40 H 7.124820 6.524196 7.562823 2.752493 5.623868 41 H 3.367017 5.155094 4.125680 3.169513 4.522618 42 H 3.386797 7.797016 4.661505 6.930390 6.063006 43 H 2.135599 7.884445 3.962121 6.556528 4.572186 44 H 2.821531 5.160969 2.696463 3.633614 2.562775 45 H 4.113796 4.605197 3.796823 2.539774 3.070201 46 H 4.258943 7.389633 6.179856 2.648102 3.061401 47 H 4.432703 8.586355 6.758259 3.889314 2.512525 48 H 3.076769 7.833474 5.640682 3.743082 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336588 0.000000 38 H 4.726902 2.457405 0.000000 39 H 6.291842 4.957323 4.303439 0.000000 40 H 4.747468 4.298082 4.956549 2.472129 0.000000 41 H 8.219335 8.790185 10.065161 7.333012 5.455541 42 H 11.095129 12.212112 13.878812 11.571678 9.507898 43 H 9.719392 11.123973 13.085624 11.529303 9.238714 44 H 5.985934 7.000285 8.945450 8.242349 6.075928 45 H 4.836296 5.447311 7.241145 6.598894 4.561229 46 H 5.816736 6.899199 8.475835 6.380893 4.040795 47 H 5.393034 7.007447 8.908460 7.556094 5.157891 48 H 6.714302 8.125863 9.936839 8.085888 5.700315 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950476 2.518513 0.000000 44 H 4.475541 5.984457 4.538666 0.000000 45 H 4.538528 7.176783 6.087461 1.771963 0.000000 46 H 3.518031 6.436011 6.082737 4.762093 4.411249 47 H 4.911891 6.909437 6.005981 4.907007 4.852944 48 H 3.563901 5.172190 4.573829 4.424149 4.756193 46 47 48 46 H 0.000000 47 H 1.775968 0.000000 48 H 1.774627 1.771167 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319151 0.0729741 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4776858279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4352297539 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000023 -0.000011 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 1282 226. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1282 226. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000755 0.000002290 0.000001603 2 9 0.000000196 0.000001312 0.000001472 3 9 -0.000001231 -0.000000647 -0.000000911 4 8 -0.000001760 -0.000001046 0.000000083 5 7 -0.000000179 -0.000000205 -0.000000263 6 7 0.000001487 -0.000002567 -0.000000667 7 7 0.000002428 -0.000001847 -0.000001159 8 7 0.000000021 -0.000000043 0.000000720 9 7 -0.000001097 -0.000002748 -0.000002356 10 6 0.000002413 -0.000000176 -0.000000084 11 6 0.000002254 -0.000000322 0.000000376 12 6 0.000000814 -0.000000007 0.000001126 13 6 0.000000809 0.000000116 0.000000776 14 6 0.000000308 0.000000023 0.000000450 15 6 -0.000000984 0.000001527 0.000000786 16 6 -0.000000403 0.000002167 -0.000000283 17 6 0.000000605 0.000000776 0.000000680 18 6 -0.000000770 0.000000551 0.000001001 19 6 0.000001351 -0.000002989 -0.000001454 20 6 0.000000513 -0.000000633 -0.000000447 21 6 0.000001498 -0.000000149 0.000000474 22 6 -0.000001610 -0.000000446 -0.000000990 23 6 0.000000343 -0.000001874 -0.000002286 24 6 -0.000000327 -0.000000771 -0.000001569 25 6 -0.000000898 -0.000001381 0.000000200 26 6 -0.000001645 0.000001245 0.000002406 27 6 -0.000000362 -0.000001185 0.000000657 28 6 -0.000001813 0.000001101 -0.000002545 29 6 -0.000000824 0.000001353 0.000000765 30 6 0.000000171 0.000000997 0.000001099 31 6 0.000000907 0.000001537 -0.000000231 32 1 0.000002082 -0.000002430 -0.000001156 33 1 0.000002024 -0.000000384 0.000000875 34 1 -0.000000278 0.000000098 -0.000001479 35 1 -0.000000772 0.000001923 0.000001010 36 1 0.000000287 0.000001316 0.000000709 37 1 0.000000696 0.000000332 0.000000695 38 1 0.000000508 -0.000001318 -0.000000338 39 1 -0.000001094 -0.000002513 -0.000001713 40 1 -0.000000755 -0.000001051 -0.000000994 41 1 -0.000000819 -0.000000569 -0.000000512 42 1 -0.000001154 0.000000495 0.000000586 43 1 0.000000017 0.000001643 0.000001074 44 1 0.000001260 0.000001350 0.000000776 45 1 0.000001762 0.000000669 0.000000189 46 1 -0.000002781 0.000001558 0.000000100 47 1 -0.000002089 0.000001580 0.000000732 48 1 -0.000001865 0.000001337 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002989 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002224 RMS 0.000000409 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 DE= -1.14D-09 DEPred=-1.29D-09 R= 8.86D-01 Trust test= 8.86D-01 RLast= 2.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00007 0.00185 0.00229 0.00408 0.00619 Eigenvalues --- 0.00661 0.00793 0.00921 0.01038 0.01307 Eigenvalues --- 0.01330 0.01487 0.01674 0.01765 0.01832 Eigenvalues --- 0.01848 0.01922 0.01964 0.01999 0.02057 Eigenvalues --- 0.02095 0.02172 0.02219 0.02281 0.02295 Eigenvalues --- 0.02350 0.02416 0.02627 0.02692 0.02951 Eigenvalues --- 0.03076 0.03228 0.03411 0.04060 0.04329 Eigenvalues --- 0.04425 0.04659 0.05033 0.05082 0.05242 Eigenvalues --- 0.05404 0.05522 0.05737 0.06417 0.06851 Eigenvalues --- 0.07437 0.07878 0.08340 0.08475 0.11013 Eigenvalues --- 0.11370 0.11414 0.12210 0.13103 0.13614 Eigenvalues --- 0.13751 0.14141 0.14511 0.14612 0.14885 Eigenvalues --- 0.15208 0.15650 0.15728 0.15805 0.16003 Eigenvalues --- 0.16654 0.16985 0.18081 0.18272 0.19023 Eigenvalues --- 0.19506 0.20287 0.20614 0.20782 0.21413 Eigenvalues --- 0.21664 0.22177 0.22342 0.22762 0.23064 Eigenvalues --- 0.23670 0.23966 0.24763 0.25411 0.26374 Eigenvalues --- 0.26931 0.27242 0.28007 0.28557 0.29342 Eigenvalues --- 0.30380 0.30988 0.31353 0.32311 0.32984 Eigenvalues --- 0.33192 0.33835 0.34415 0.34631 0.34789 Eigenvalues --- 0.34817 0.35189 0.35275 0.35520 0.35527 Eigenvalues --- 0.35558 0.35635 0.35734 0.36110 0.36550 Eigenvalues --- 0.36662 0.37040 0.37826 0.37975 0.38947 Eigenvalues --- 0.40326 0.41698 0.41937 0.42377 0.42963 Eigenvalues --- 0.43508 0.44642 0.44845 0.45541 0.46091 Eigenvalues --- 0.46546 0.47685 0.48608 0.49084 0.49401 Eigenvalues --- 0.50446 0.51004 0.52363 0.53721 0.58451 Eigenvalues --- 0.59203 0.63340 1.24557 Eigenvalue 1 is 6.65D-05 Eigenvector: D52 D48 D56 D50 D54 1 -0.25427 -0.17558 0.17505 -0.17423 0.17067 D65 D33 D55 D19 D34 1 0.16972 0.16451 0.16361 0.16346 0.15871 En-DIIS/RFO-DIIS IScMMF= 0 using points: 262 261 260 259 258 RFO step: Lambda=-8.62021407D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06539 0.01952 0.27802 0.27756 0.35952 Iteration 1 RMS(Cart)= 0.00003873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49453 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46220 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00001 0.00001 2.71260 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64534 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00001 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00001 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 -0.00001 1.86024 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91355 0.00000 0.00000 0.00000 0.00001 1.91356 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86963 A24 1.91502 0.00000 0.00000 -0.00001 0.00000 1.91501 A25 1.90809 0.00000 0.00000 -0.00001 -0.00001 1.90808 A26 1.92753 0.00000 0.00000 0.00001 0.00001 1.92754 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92284 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89868 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 0.00000 0.00000 2.14636 A41 2.15196 0.00000 0.00000 0.00000 0.00000 2.15196 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 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0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08326 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 -0.00001 0.00000 0.00000 3.14149 A85 3.14190 0.00000 0.00000 0.00001 0.00001 3.14192 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12763 0.00000 -0.00001 -0.00001 -0.00002 3.12761 D3 0.00807 0.00000 0.00001 0.00000 0.00001 0.00807 D4 -3.11309 0.00000 0.00001 0.00000 0.00001 -3.11308 D5 1.26405 0.00000 0.00000 0.00000 0.00000 1.26405 D6 -0.84941 0.00000 0.00000 0.00000 0.00000 -0.84941 D7 -2.95043 0.00000 0.00000 -0.00001 -0.00001 -2.95044 D8 0.00508 0.00000 0.00001 0.00000 0.00000 0.00509 D9 3.08665 0.00000 0.00000 0.00000 0.00000 3.08665 D10 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00611 D11 -3.14019 0.00000 0.00000 0.00001 0.00000 -3.14019 D12 -3.08130 0.00000 0.00000 0.00000 0.00000 -3.08130 D13 0.06780 0.00000 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0.00000 -0.00001 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.351870D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992914 7.927611 6.677168 2 9 0 -2.007180 10.812276 2.835666 3 9 0 2.411884 9.469718 -0.000240 4 8 0 1.072972 8.393433 4.471029 5 7 0 1.117299 11.169551 5.084499 6 7 0 2.151605 10.906395 5.915053 7 7 0 2.699978 12.550453 4.462575 8 7 0 -0.511373 7.358188 6.486201 9 7 0 3.789797 4.282030 11.978688 10 6 0 3.071524 11.759015 5.503562 11 6 0 1.464415 12.145016 4.227281 12 6 0 -0.104896 10.396105 5.145246 13 6 0 -0.064510 9.169002 4.193341 14 6 0 -1.365202 8.319393 4.372104 15 6 0 -1.373733 7.104182 3.433489 16 6 0 -1.499365 7.859266 5.800306 17 6 0 -2.209266 7.235621 8.040487 18 6 0 -0.890937 7.007107 7.765301 19 6 0 2.997880 4.744386 11.268507 20 6 0 0.109706 6.429034 8.681391 21 6 0 -0.108391 6.398513 10.064210 22 6 0 0.832833 5.843707 10.916370 23 6 0 2.017545 5.316300 10.389664 24 6 0 2.251329 5.349060 9.010585 25 6 0 1.300646 5.902695 8.167363 26 6 0 0.062359 9.652411 2.751272 27 6 0 1.187887 9.325574 1.997021 28 6 0 1.313125 9.799862 0.701470 29 6 0 0.352754 10.600431 0.105768 30 6 0 -0.775790 10.932658 0.846856 31 6 0 -0.899411 10.457760 2.141267 32 1 0 4.042508 11.816300 5.974853 33 1 0 0.795159 12.524370 3.468587 34 1 0 0.904871 7.946709 5.320354 35 1 0 -2.219824 8.956962 4.135792 36 1 0 -2.757781 7.021979 8.945701 37 1 0 -1.011587 6.825619 10.485804 38 1 0 0.658244 5.825549 11.985925 39 1 0 3.170073 4.940596 8.605514 40 1 0 1.475485 5.924384 7.098214 41 1 0 1.961244 8.705599 2.430013 42 1 0 0.485238 10.954018 -0.909447 43 1 0 -1.559158 11.555914 0.432593 44 1 0 -0.946174 11.045182 4.900586 45 1 0 -0.210376 10.061394 6.177540 46 1 0 -0.494521 6.482320 3.614611 47 1 0 -2.270309 6.502777 3.599901 48 1 0 -1.365023 7.426586 2.389914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904090 0.000000 3 F 8.727984 5.419682 0.000000 4 O 4.649243 4.244120 4.789918 0.000000 5 N 5.471802 3.866170 5.515428 2.843439 0.000000 6 N 5.993333 5.175614 6.092822 3.092513 1.352353 7 N 7.660555 5.274982 5.430529 4.464083 2.190559 8 N 2.553186 5.243527 7.421449 2.764562 4.375367 9 N 9.348879 12.642939 13.126517 8.980519 10.104951 10 C 7.268729 5.814398 5.997320 4.048146 2.083765 11 C 6.607286 3.970487 5.091842 3.779818 1.344189 12 C 4.096449 3.020935 5.802447 2.419222 1.447643 13 C 4.035591 2.884025 4.879455 1.404451 2.488580 14 C 2.848905 2.997873 5.891266 2.441303 3.846260 15 C 3.717692 3.809017 5.631799 2.953815 5.045622 16 C 1.733276 4.215120 7.178980 2.944355 4.279871 17 C 1.718020 6.318502 9.539366 4.985444 5.939673 18 C 2.539619 6.326659 8.790717 4.078120 5.342813 19 C 8.191638 11.531814 12.233430 7.951511 9.113796 20 C 3.986088 7.607005 9.482431 4.744881 6.035345 21 C 4.704324 8.679779 10.820224 6.054668 7.004473 22 C 6.078637 9.902027 11.610932 6.935503 7.902927 23 C 6.760642 10.171876 11.196271 6.737300 7.950835 24 C 6.292523 9.279615 9.909620 5.591449 7.111842 25 C 4.975502 7.966975 8.981550 4.463015 6.105525 26 C 5.265195 2.373900 3.622770 2.358797 2.976333 27 C 6.429399 3.622439 2.346912 2.646282 3.596909 28 C 7.599753 4.074825 1.344865 4.030544 4.596230 29 C 7.843517 3.614763 2.351545 4.944194 5.069141 30 C 6.923762 2.342259 3.608189 4.795854 4.647314 31 C 5.599893 1.354631 4.065335 3.685041 3.638184 32 H 8.069219 6.889215 6.623225 4.774479 3.125357 33 H 6.765698 3.344392 4.896678 4.259895 2.133185 34 H 4.127231 4.781757 5.735797 0.974256 3.238436 35 H 2.848828 2.275464 6.230762 3.357447 4.114850 36 H 2.453915 7.229265 10.618225 6.047995 6.864945 37 H 4.432353 8.683851 11.343216 6.555986 7.250931 38 H 6.777354 10.756355 12.650034 7.952339 8.740639 39 H 7.114997 9.724799 9.754322 5.780474 7.443877 40 H 4.914956 7.361370 7.989636 3.627716 5.629842 41 H 6.571702 4.511212 2.587100 2.247714 3.718816 42 H 8.877691 4.500901 2.596491 5.987616 6.031032 43 H 7.363080 2.555089 4.506521 5.765271 5.380792 44 H 4.130936 2.333211 6.146278 3.360542 2.075383 45 H 3.541917 3.867875 6.737306 2.709476 2.045843 46 H 4.208335 4.652249 5.517145 2.615882 5.169978 47 H 3.467258 4.384641 6.609591 3.938397 5.954721 48 H 4.613198 3.474760 4.914494 3.348081 5.237604 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472967 6.431754 0.000000 9 N 9.128721 11.227041 7.624317 0.000000 10 C 1.320052 1.359439 5.759341 9.917079 0.000000 11 C 2.203403 1.321498 5.649795 11.283539 2.088226 12 C 2.438194 3.602023 3.345494 9.962252 3.474990 13 C 3.300604 4.375967 2.955663 9.967437 4.273120 14 C 4.630464 5.868197 2.474338 10.036654 5.726756 15 C 5.748304 6.878664 3.182332 10.375307 6.761138 16 C 4.756862 6.436710 1.302943 8.885057 6.015740 17 C 6.083523 8.071528 2.305140 7.760276 7.401610 18 C 5.280617 7.384534 1.379646 6.862066 6.587654 19 C 8.206461 10.360701 6.482072 1.159854 9.079924 20 C 5.645241 7.872718 2.463316 5.387472 6.876021 21 C 6.530244 8.781322 3.726328 4.831211 7.723105 22 C 7.237620 9.493057 4.871030 3.508702 8.324728 23 C 7.161653 9.377050 5.079543 2.595301 8.154351 24 C 6.362093 8.529111 4.247544 3.509283 7.352513 25 C 5.552841 7.737975 2.868479 4.832041 6.672955 26 C 3.993361 4.276007 4.420670 11.308403 4.589984 27 C 4.333443 4.331885 5.187565 11.482201 4.665358 28 C 5.395267 4.861587 6.538630 12.796718 5.476343 29 C 6.089111 5.319194 7.208938 13.881703 6.153878 30 C 5.852944 5.269882 6.681989 13.747477 6.096689 31 C 4.873544 4.766911 5.351297 12.526099 5.363453 32 H 2.099290 2.151360 6.393283 9.637174 1.080835 33 H 3.231560 2.148727 6.123925 12.219895 3.147814 34 H 3.266153 5.015242 1.926474 8.129334 4.388808 35 H 5.106413 6.101182 3.316521 10.930761 6.141715 36 H 6.955255 8.969368 3.347913 7.718621 8.262483 37 H 6.895671 9.101029 4.065793 5.634876 8.113750 38 H 8.056091 10.295329 5.827860 3.491293 9.113230 39 H 6.623187 8.677260 4.887666 3.492287 7.491505 40 H 5.165021 7.235383 2.525462 5.645564 6.255652 41 H 4.126166 4.411342 4.937815 10.681233 4.472446 42 H 7.025158 6.025969 8.283649 14.884205 6.961579 43 H 6.651992 5.947277 7.440762 14.657183 6.870167 44 H 3.262612 3.968894 4.036973 10.875163 4.124929 45 H 2.522276 4.196031 2.737370 9.113492 3.755933 46 H 5.645038 6.909856 3.002242 9.651654 6.642916 47 H 6.656208 7.875427 3.486590 10.576420 7.732215 48 H 6.074730 6.861062 4.184849 11.331592 6.938854 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345957 1.553555 0.000000 14 C 4.760578 2.549285 1.563839 0.000000 15 C 5.839110 3.921329 2.560259 1.535516 0.000000 16 C 5.442982 2.968029 2.521220 1.506479 2.487521 17 C 7.220709 4.774878 4.810247 3.917147 4.683997 18 C 6.668087 4.355210 4.256250 3.668897 4.359715 19 C 10.329555 8.891764 8.888950 8.909407 9.277238 20 C 7.372028 5.318650 5.261214 4.931406 5.495170 21 C 8.340609 6.338530 6.491890 6.137542 6.787159 22 C 9.211368 7.410097 7.553935 7.334016 7.902610 23 C 9.214786 7.603493 7.587667 7.528119 7.942648 24 C 8.347709 6.779772 6.569696 6.589209 6.879355 25 C 7.383606 5.594593 5.322148 5.229834 5.568253 26 C 3.218299 2.512402 1.526219 2.538102 3.003540 27 C 3.605522 3.567722 2.533148 3.629281 3.682380 28 C 4.237214 4.702492 3.806445 4.778993 4.685064 29 C 4.539649 5.064339 4.351018 5.133822 5.126231 30 C 4.232684 4.383394 3.849073 4.427633 4.658909 31 C 3.575747 3.107884 2.562999 3.125093 3.625094 32 H 3.131872 4.461631 5.200920 6.636301 7.615659 33 H 1.080477 2.854959 3.538756 4.813038 5.838130 34 H 4.374207 2.655152 1.924541 2.488233 3.076061 35 H 4.872954 2.750100 2.166483 1.092115 2.154505 36 H 8.144687 5.732886 5.869270 4.953821 5.683909 37 H 8.578793 6.487837 6.781113 6.303470 7.067100 38 H 10.039030 8.262400 8.510312 8.263405 8.883017 39 H 8.601271 7.243028 6.914421 7.064471 7.216448 40 H 6.851179 5.129130 4.619244 4.608389 4.789591 41 H 3.912365 3.807785 2.725390 3.871190 3.833220 42 H 5.363138 6.108914 5.433871 6.185480 6.094104 43 H 4.887606 5.066471 4.698356 5.102199 5.371935 44 H 2.733847 1.090371 2.190337 2.807989 4.226897 45 H 3.309066 1.090316 2.180524 2.761845 4.198610 46 H 6.023200 4.220470 2.781744 2.169498 1.092031 47 H 6.795340 4.715412 3.510909 2.171546 1.092350 48 H 5.800450 4.242383 2.824836 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734915 6.613678 5.702215 0.000000 20 C 3.596571 2.537513 1.474679 4.227618 0.000000 21 C 4.716936 3.034779 2.503547 3.719595 1.400245 22 C 5.972917 4.411632 3.775463 2.453556 2.420878 23 C 6.316450 5.202727 4.266776 1.435446 2.792172 24 C 5.538477 4.939343 3.764796 2.453810 2.421004 25 C 4.155862 3.756630 2.486848 3.720131 1.399855 26 C 3.866647 6.243152 5.748642 10.259107 6.749719 27 C 4.882249 7.240997 6.555139 10.498753 7.364321 28 C 6.137926 8.534854 7.909176 11.834631 8.745847 29 C 6.585749 8.991421 8.551444 12.880089 9.539441 30 C 5.874178 8.214089 7.955381 12.694334 9.080015 31 C 4.527768 6.848262 6.598245 11.451551 7.747398 32 H 6.811823 8.020857 7.118491 8.895279 7.198258 33 H 5.697802 7.609185 7.193390 11.234717 8.049615 34 H 2.453232 4.195547 3.175774 7.072204 3.772558 35 H 2.120049 4.267291 4.329112 9.790090 5.699088 36 H 3.489723 1.079779 2.208771 6.611391 2.940055 37 H 4.822888 2.753564 2.729218 4.584754 2.161130 38 H 6.859531 5.077145 4.648625 2.675350 3.403679 39 H 6.179925 5.875686 4.633382 2.675758 3.403976 40 H 3.778633 4.023011 2.686494 4.593629 2.150924 41 H 4.904178 7.143627 6.283717 9.740883 6.905843 42 H 7.650943 10.059232 9.629290 13.898758 10.611347 43 H 6.517755 8.773119 8.654869 13.586042 9.854577 44 H 3.356423 5.095796 4.951332 9.788054 6.059554 45 H 2.579373 3.930792 3.508962 8.030032 4.423321 46 H 2.771815 4.805850 4.202472 8.590658 5.102959 47 H 2.697444 4.501065 4.416738 9.468541 5.611724 48 H 3.440354 5.716484 5.412532 10.249806 6.538549 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407636 1.399687 0.000000 24 C 2.789222 2.426690 1.399138 0.000000 25 C 2.414384 2.789152 2.407577 1.386122 0.000000 26 C 8.006002 9.042603 8.998313 7.905024 6.702817 27 C 8.679145 9.581453 9.338044 8.132260 7.057049 28 C 10.062345 10.964763 10.698581 9.472658 8.421854 29 C 10.818472 11.820576 11.681271 10.510816 9.378515 30 C 10.293858 11.396500 11.419781 10.343427 9.121510 31 C 8.937350 10.064422 10.147872 9.122144 7.867827 32 H 7.956458 8.390022 8.114249 7.365405 6.877182 33 H 9.046810 10.005106 10.067363 9.182551 8.135145 34 H 5.091933 5.978561 5.818504 4.709408 3.527051 35 H 6.793376 8.061471 8.385740 7.534704 6.162452 36 H 2.942624 4.261968 5.272392 5.281482 4.281288 37 H 1.084400 2.133406 3.385695 3.873386 3.401966 38 H 2.146859 1.083863 2.157565 3.408462 3.872989 39 H 3.873196 3.408571 2.157003 1.083981 2.147643 40 H 3.395674 3.872703 3.390758 2.142450 1.083568 41 H 8.239357 9.026738 8.651390 7.392863 6.419489 42 H 11.896478 12.887438 12.720131 11.530033 10.419656 43 H 11.021414 12.176227 12.282868 11.252857 9.998201 44 H 6.996887 8.149225 8.469575 7.717637 6.493474 45 H 5.341657 6.429127 6.724696 6.024303 4.851531 46 H 6.461691 7.448851 7.319250 6.159586 4.928097 47 H 6.817041 7.974621 8.117530 7.145052 5.828681 48 H 7.844162 8.946314 8.938181 7.824794 6.542702 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405794 1.385310 0.000000 29 C 2.825202 2.428898 1.384950 0.000000 30 C 2.443016 2.785970 2.380742 1.390395 0.000000 31 C 1.394882 2.378963 2.720507 2.394061 1.384309 32 H 5.560168 5.493244 6.270895 7.038379 7.091768 33 H 3.049539 3.542886 3.917674 3.899464 3.445998 34 H 3.196784 3.609143 4.993490 5.876988 5.634954 35 H 2.758424 4.040137 4.998677 5.055713 4.099476 36 H 7.296801 8.316188 9.605011 10.031209 9.209396 37 H 8.304643 9.118492 10.487307 11.129052 10.480110 38 H 10.013928 10.597589 11.981776 12.807457 12.337661 39 H 8.132111 8.174917 9.462274 10.593238 10.567470 40 H 5.898391 6.137831 7.480910 8.486474 8.320488 41 H 2.146025 1.081634 2.146003 3.402902 3.867497 42 H 3.908181 3.404864 2.147680 1.083161 2.162233 43 H 3.410120 3.868864 3.377281 2.162214 1.083387 44 H 2.752544 3.992738 4.928268 4.987514 4.058869 45 H 3.461353 4.469151 5.690061 6.121609 5.430929 46 H 3.332409 3.678476 4.770750 5.476193 5.248342 47 H 4.010200 4.743050 5.666804 5.990008 5.425559 48 H 2.668763 3.205911 3.956736 4.270992 3.875663 31 32 33 34 35 31 C 0.000000 32 H 6.400357 0.000000 33 H 2.983995 4.162692 0.000000 34 H 4.434795 5.024627 4.939237 0.000000 35 H 2.823830 7.125641 4.718229 3.491063 0.000000 36 H 7.845919 8.834895 8.538059 5.235769 5.212368 37 H 9.101447 8.414241 9.218537 5.622413 6.806256 38 H 10.990949 9.136483 10.836881 6.999284 8.928248 39 H 9.422647 7.413287 9.462656 4.996011 8.072211 40 H 7.124813 6.524279 7.562860 2.752487 5.623859 41 H 3.367015 5.154998 4.125700 3.169528 4.522631 42 H 3.386795 7.796877 4.661464 6.930399 6.063005 43 H 2.135597 7.884358 3.962067 6.556524 4.572167 44 H 2.821541 5.160971 2.696453 3.633608 2.562763 45 H 4.113803 4.605192 3.796811 2.539771 3.070243 46 H 4.258968 7.389636 6.179884 2.648073 3.061397 47 H 4.432704 8.586360 6.758248 3.889302 2.512519 48 H 3.076790 7.833439 5.640684 3.743050 2.474029 36 37 38 39 40 36 H 0.000000 37 H 2.336594 0.000000 38 H 4.726905 2.457404 0.000000 39 H 6.291846 4.957326 4.303441 0.000000 40 H 4.747470 4.298084 4.956549 2.472128 0.000000 41 H 8.219365 8.790212 10.065185 7.333030 5.455567 42 H 11.095136 12.212122 13.878824 11.571692 9.507915 43 H 9.719376 11.123964 13.085619 11.529297 9.238706 44 H 5.985903 7.000261 8.945432 8.242327 6.075901 45 H 4.836324 5.447323 7.241148 6.598868 4.561209 46 H 5.816708 6.899167 8.475796 6.380852 4.040755 47 H 5.393030 7.007444 8.908449 7.556078 5.157878 48 H 6.714300 8.125855 9.936818 8.085847 5.700279 41 42 43 44 45 41 H 0.000000 42 H 4.287887 0.000000 43 H 4.950476 2.518513 0.000000 44 H 4.475540 5.984458 4.538673 0.000000 45 H 4.538510 7.176771 6.087464 1.771962 0.000000 46 H 3.518100 6.436079 6.082767 4.762083 4.411249 47 H 4.911935 6.909473 6.005978 4.906990 4.852969 48 H 3.563921 5.172236 4.573855 4.424154 4.756210 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319167 0.0729739 0.0655464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4787330836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4362769121 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000009 0.000008 -0.000007 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2210 1157. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000095 0.000001890 0.000001622 2 9 0.000000237 0.000002147 0.000001160 3 9 -0.000001751 -0.000000531 -0.000000638 4 8 -0.000000227 -0.000000450 -0.000000806 5 7 0.000002172 -0.000000038 0.000000322 6 7 0.000002762 -0.000001176 -0.000000581 7 7 0.000002546 -0.000001883 -0.000001006 8 7 0.000001519 0.000000659 0.000000190 9 7 0.000000684 -0.000003127 -0.000001167 10 6 0.000002536 -0.000001787 0.000001569 11 6 0.000000660 0.000000168 -0.000000159 12 6 0.000001013 0.000000632 0.000000781 13 6 -0.000001068 0.000001721 0.000000917 14 6 -0.000001275 0.000000889 -0.000000206 15 6 -0.000001257 0.000000694 0.000000717 16 6 -0.000000653 0.000000764 -0.000000481 17 6 0.000000597 0.000000995 0.000000805 18 6 -0.000001986 0.000000929 0.000001159 19 6 -0.000002346 -0.000001780 -0.000003842 20 6 -0.000001056 -0.000000441 0.000000324 21 6 0.000000325 -0.000000376 -0.000000004 22 6 0.000001821 -0.000001871 -0.000000736 23 6 0.000000100 -0.000002039 0.000001128 24 6 -0.000000347 -0.000002140 -0.000001201 25 6 0.000000473 -0.000000970 -0.000001294 26 6 -0.000000646 0.000001088 -0.000000119 27 6 -0.000001155 0.000000165 0.000000506 28 6 -0.000000255 -0.000001171 0.000000100 29 6 -0.000001468 0.000001243 0.000000397 30 6 -0.000000349 0.000001583 0.000001274 31 6 -0.000000008 0.000000169 0.000000920 32 1 0.000001858 -0.000002548 -0.000001439 33 1 0.000001398 0.000000184 -0.000000321 34 1 -0.000000173 -0.000000611 -0.000000267 35 1 -0.000000169 0.000001830 0.000001327 36 1 0.000000845 0.000001731 0.000000481 37 1 0.000001039 0.000000395 0.000000199 38 1 0.000000769 -0.000001041 -0.000000766 39 1 -0.000000987 -0.000001976 -0.000001817 40 1 -0.000001034 -0.000001050 -0.000001052 41 1 -0.000000766 -0.000000716 -0.000000909 42 1 -0.000000957 0.000000855 0.000000157 43 1 0.000000076 0.000001854 0.000001064 44 1 0.000001414 0.000001014 0.000000526 45 1 0.000001167 -0.000000505 0.000000101 46 1 -0.000002235 0.000000952 -0.000000023 47 1 -0.000001964 0.000001910 0.000000799 48 1 -0.000001976 0.000001764 0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003842 RMS 0.000001247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002179 RMS 0.000000366 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 DE= 9.41D-11 DEPred=-1.35D-10 R=-6.96D-01 Trust test=-6.96D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00184 0.00206 0.00375 0.00413 0.00656 Eigenvalues --- 0.00736 0.00898 0.01002 0.01075 0.01306 Eigenvalues --- 0.01452 0.01628 0.01677 0.01750 0.01888 Eigenvalues --- 0.01905 0.01946 0.02034 0.02080 0.02091 Eigenvalues --- 0.02161 0.02177 0.02277 0.02293 0.02365 Eigenvalues --- 0.02388 0.02445 0.02590 0.02730 0.02802 Eigenvalues --- 0.03084 0.03349 0.03651 0.04194 0.04350 Eigenvalues --- 0.04472 0.05017 0.05073 0.05273 0.05318 Eigenvalues --- 0.05544 0.05774 0.06330 0.06457 0.06886 Eigenvalues --- 0.07536 0.07837 0.08446 0.08876 0.11042 Eigenvalues --- 0.11449 0.11603 0.12952 0.12993 0.13774 Eigenvalues --- 0.13899 0.14197 0.14535 0.14730 0.14868 Eigenvalues --- 0.15136 0.15732 0.15751 0.15915 0.16009 Eigenvalues --- 0.17009 0.17106 0.18316 0.18898 0.19354 Eigenvalues --- 0.19676 0.20143 0.20706 0.21084 0.21823 Eigenvalues --- 0.22149 0.22278 0.22549 0.22847 0.23217 Eigenvalues --- 0.23681 0.24389 0.25185 0.25536 0.26517 Eigenvalues --- 0.27315 0.27652 0.28576 0.29141 0.29627 Eigenvalues --- 0.30461 0.31171 0.31821 0.32539 0.33184 Eigenvalues --- 0.34205 0.34279 0.34494 0.34679 0.34845 Eigenvalues --- 0.34966 0.35250 0.35522 0.35555 0.35581 Eigenvalues --- 0.35638 0.35656 0.36181 0.36377 0.36856 Eigenvalues --- 0.37011 0.37249 0.38008 0.38465 0.39246 Eigenvalues --- 0.40394 0.42122 0.42408 0.42735 0.43190 Eigenvalues --- 0.43506 0.44836 0.45181 0.45570 0.46133 Eigenvalues --- 0.46831 0.47912 0.48811 0.48944 0.49606 Eigenvalues --- 0.50492 0.51141 0.52112 0.53809 0.58851 Eigenvalues --- 0.59281 0.64090 1.24953 En-DIIS/RFO-DIIS IScMMF= 0 using points: 263 262 261 260 259 RFO step: Lambda=-7.60098210D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.04704 0.07392 0.01901 0.30014 0.55990 Iteration 1 RMS(Cart)= 0.00003199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46220 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71260 0.00000 -0.00001 0.00000 -0.00001 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 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0.00000 1.86067 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78837 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86024 0.00000 0.00000 0.00000 0.00000 1.86025 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 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0.00000 0.00001 -0.00001 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.426273D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927605 6.677151 2 9 0 -2.007185 10.812296 2.835675 3 9 0 2.411831 9.469671 -0.000276 4 8 0 1.072975 8.393453 4.471018 5 7 0 1.117307 11.169547 5.084527 6 7 0 2.151589 10.906383 5.915108 7 7 0 2.700022 12.550416 4.462626 8 7 0 -0.511360 7.358205 6.486197 9 7 0 3.789792 4.282043 11.978691 10 6 0 3.071530 11.758987 5.503634 11 6 0 1.464457 12.144998 4.227308 12 6 0 -0.104901 10.396116 5.145248 13 6 0 -0.064514 9.169018 4.193338 14 6 0 -1.365198 8.319395 4.372093 15 6 0 -1.373708 7.104184 3.433477 16 6 0 -1.499355 7.859268 5.800295 17 6 0 -2.209262 7.235625 8.040474 18 6 0 -0.890930 7.007124 7.765297 19 6 0 2.997874 4.744390 11.268504 20 6 0 0.109710 6.429049 8.681389 21 6 0 -0.108396 6.398511 10.064206 22 6 0 0.832825 5.843696 10.916366 23 6 0 2.017545 5.316305 10.389663 24 6 0 2.251340 5.349089 9.010586 25 6 0 1.300659 5.902726 8.167364 26 6 0 0.062348 9.652423 2.751268 27 6 0 1.187863 9.325566 1.997006 28 6 0 1.313087 9.799835 0.701448 29 6 0 0.352714 10.600409 0.105751 30 6 0 -0.775816 10.932655 0.846851 31 6 0 -0.899425 10.457769 2.141267 32 1 0 4.042504 11.816260 5.974945 33 1 0 0.795226 12.524349 3.468588 34 1 0 0.904882 7.946721 5.320342 35 1 0 -2.219826 8.956954 4.135780 36 1 0 -2.757777 7.021983 8.945687 37 1 0 -1.011595 6.825609 10.485798 38 1 0 0.658225 5.825522 11.985918 39 1 0 3.170092 4.940643 8.605516 40 1 0 1.475505 5.924430 7.098215 41 1 0 1.961221 8.705586 2.429991 42 1 0 0.485187 10.953983 -0.909470 43 1 0 -1.559182 11.555915 0.432592 44 1 0 -0.946164 11.045206 4.900574 45 1 0 -0.210407 10.061397 6.177537 46 1 0 -0.494479 6.482342 3.614589 47 1 0 -2.270268 6.502758 3.599897 48 1 0 -1.365016 7.426594 2.389904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904083 0.000000 3 F 8.727956 5.419683 0.000000 4 O 4.649242 4.244117 4.789912 0.000000 5 N 5.471792 3.866188 5.515487 2.843423 0.000000 6 N 5.993304 5.175632 6.092917 3.092511 1.352354 7 N 7.660547 5.275019 5.430612 4.464046 2.190560 8 N 2.553188 5.243525 7.421433 2.764561 4.375335 9 N 9.348877 12.642938 13.126535 8.980531 10.104919 10 C 7.268704 5.814428 5.997433 4.048128 2.083766 11 C 6.607288 3.970520 5.091892 3.779781 1.344189 12 C 4.096446 3.020930 5.802470 2.419222 1.447644 13 C 4.035583 2.884022 4.879455 1.404453 2.488580 14 C 2.848901 2.997880 5.891239 2.441302 3.846265 15 C 3.717695 3.809036 5.631740 2.953804 5.045621 16 C 1.733278 4.215120 7.178955 2.944352 4.279858 17 C 1.718019 6.318492 9.539346 4.985445 5.939648 18 C 2.539619 6.326652 8.790705 4.078125 5.342781 19 C 8.191635 11.531813 12.233444 7.951523 9.113767 20 C 3.986087 7.607002 9.482429 4.744890 6.035312 21 C 4.704326 8.679778 10.820229 6.054682 7.004450 22 C 6.078640 9.902030 11.610944 6.935520 7.902908 23 C 6.760642 10.171877 11.196282 6.737314 7.950807 24 C 6.292521 9.279611 9.909621 5.591455 7.111800 25 C 4.975500 7.966969 8.981544 4.463017 6.105480 26 C 5.265183 2.373899 3.622770 2.358794 2.976357 27 C 6.429379 3.622439 2.346913 2.646275 3.596947 28 C 7.599729 4.074826 1.344866 4.030537 4.596284 29 C 7.843492 3.614762 2.351547 4.944187 5.069194 30 C 6.923744 2.342259 3.608190 4.795849 4.647357 31 C 5.599880 1.354631 4.065336 3.685038 3.638216 32 H 8.069187 6.889244 6.623356 4.774464 3.125358 33 H 6.765716 3.344430 4.896682 4.259850 2.133187 34 H 4.127235 4.781759 5.735787 0.974256 3.238416 35 H 2.848822 2.275474 6.230737 3.357448 4.114868 36 H 2.453914 7.229253 10.618205 6.047995 6.864918 37 H 4.432357 8.683850 11.343221 6.556000 7.250913 38 H 6.777355 10.756360 12.650052 7.952358 8.740627 39 H 7.114993 9.724791 9.754317 5.780473 7.443825 40 H 4.914950 7.361359 7.989619 3.627708 5.629786 41 H 6.571685 4.511214 2.587097 2.247711 3.718852 42 H 8.877665 4.500900 2.596492 5.987609 6.031090 43 H 7.363065 2.555090 4.506521 5.765267 5.380834 44 H 4.130959 2.333199 6.146281 3.360541 2.075382 45 H 3.541892 3.867855 6.737332 2.709486 2.045847 46 H 4.208352 4.652256 5.517066 2.615860 5.169957 47 H 3.467260 4.384674 6.609528 3.938382 5.954721 48 H 4.613192 3.474776 4.914437 3.348082 5.237615 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472919 6.431709 0.000000 9 N 9.128670 11.226969 7.624314 0.000000 10 C 1.320052 1.359440 5.759289 9.917003 0.000000 11 C 2.203404 1.321499 5.649763 11.283492 2.088229 12 C 2.438197 3.602024 3.345483 9.962252 3.474992 13 C 3.300612 4.375961 2.955659 9.967443 4.273124 14 C 4.630464 5.868199 2.474341 10.036656 5.726756 15 C 5.748298 6.878654 3.182337 10.375302 6.761130 16 C 4.756836 6.436692 1.302943 8.885055 6.015714 17 C 6.083475 8.071498 2.305141 7.760274 7.401562 18 C 5.280563 7.384489 1.379648 6.862064 6.587596 19 C 8.206412 10.360634 6.482069 1.159855 9.079853 20 C 5.645184 7.872663 2.463316 5.387471 6.875955 21 C 6.530195 8.781278 3.726330 4.831207 7.723046 22 C 7.237576 9.493012 4.871033 3.508697 8.324670 23 C 7.161604 9.376988 5.079543 2.595298 8.154282 24 C 6.362032 8.529031 4.247540 3.509284 7.352429 25 C 5.552775 7.737899 2.868475 4.832041 6.672872 26 C 3.993398 4.276031 4.420664 11.308411 4.590023 27 C 4.333506 4.331924 5.187553 11.482212 4.665423 28 C 5.395349 4.861661 6.538615 12.796731 5.476440 29 C 6.089187 5.319281 7.208925 13.881713 6.153975 30 C 5.853001 5.269955 6.681980 13.747483 6.096763 31 C 4.873584 4.766959 5.351290 12.526103 5.363503 32 H 2.099289 2.151360 6.393224 9.637078 1.080835 33 H 3.231563 2.148730 6.123903 12.219857 3.147817 34 H 3.266133 5.015199 1.926476 8.129341 4.388773 35 H 5.106423 6.101205 3.316522 10.930762 6.141731 36 H 6.955202 8.969335 3.347913 7.718617 8.262430 37 H 6.895626 9.100996 4.065796 5.634872 8.113698 38 H 8.056055 10.295293 5.827862 3.491288 9.113180 39 H 6.623118 8.677163 4.887658 3.492291 7.491408 40 H 5.164948 7.235293 2.525452 5.645565 6.255560 41 H 4.126232 4.411366 4.937803 10.681249 4.472507 42 H 7.025243 6.026070 8.283636 14.884217 6.961689 43 H 6.652045 5.947355 7.440755 14.657188 6.870241 44 H 3.262611 3.968896 4.036983 10.875174 4.124929 45 H 2.522280 4.196038 2.737351 9.113502 3.755938 46 H 5.645015 6.909814 3.002258 9.651658 6.642883 47 H 6.656195 7.875421 3.486585 10.576394 7.732203 48 H 6.074743 6.861069 4.184856 11.331597 6.938868 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345947 1.553554 0.000000 14 C 4.760583 2.549292 1.563839 0.000000 15 C 5.839106 3.921332 2.560258 1.535516 0.000000 16 C 5.442973 2.968028 2.521215 1.506478 2.487522 17 C 7.220692 4.774869 4.810240 3.917145 4.683999 18 C 6.668056 4.355200 4.256247 3.668898 4.359719 19 C 10.329512 8.891765 8.888956 8.909408 9.277231 20 C 7.371992 5.318644 5.261216 4.931409 5.495172 21 C 8.340585 6.338533 6.491897 6.137548 6.787161 22 C 9.211345 7.410105 7.553945 7.334023 7.902610 23 C 9.214748 7.603495 7.587674 7.528123 7.942646 24 C 8.347654 6.779763 6.569697 6.589209 6.879351 25 C 7.383551 5.594580 5.322146 5.229833 5.568251 26 C 3.218312 2.512407 1.526217 2.538094 3.003529 27 C 3.605544 3.567736 2.533146 3.629262 3.682341 28 C 4.237262 4.702510 3.806444 4.778969 4.685017 29 C 4.539709 5.064353 4.351014 5.133802 5.126196 30 C 4.232739 4.383402 3.849070 4.427622 4.658895 31 C 3.575786 3.107888 2.562996 3.125088 3.625091 32 H 3.131873 4.461633 5.200924 6.636297 7.615646 33 H 1.080478 2.854960 3.538738 4.813045 5.838125 34 H 4.374172 2.655156 1.924546 2.488237 3.076052 35 H 4.872981 2.750113 2.166484 1.092115 2.154508 36 H 8.144670 5.732875 5.869262 4.953818 5.683912 37 H 8.578778 6.487842 6.781119 6.303476 7.067104 38 H 10.039015 8.262413 8.510324 8.263412 8.883016 39 H 8.601199 7.243012 6.914416 7.064466 7.216440 40 H 6.851109 5.129107 4.619234 4.608382 4.789586 41 H 3.912375 3.807804 2.725393 3.871172 3.833175 42 H 5.363206 6.108930 5.433868 6.185458 6.094065 43 H 4.887666 5.066478 4.698353 5.102192 5.371929 44 H 2.733848 1.090370 2.190335 2.808011 4.226916 45 H 3.309072 1.090316 2.180520 2.761837 4.198600 46 H 6.023166 4.220463 2.781735 2.169499 1.092031 47 H 6.795343 4.715417 3.510907 2.171545 1.092350 48 H 5.800458 4.242390 2.824840 2.173975 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734911 6.613676 5.702213 0.000000 20 C 3.596571 2.537512 1.474679 4.227616 0.000000 21 C 4.716939 3.034780 2.503548 3.719592 1.400244 22 C 5.972920 4.411634 3.775465 2.453552 2.420879 23 C 6.316450 5.202728 4.266778 1.435443 2.792173 24 C 5.538473 4.939343 3.764796 2.453807 2.421005 25 C 4.155857 3.756630 2.486848 3.720129 1.399856 26 C 3.866637 6.243142 5.748637 10.259113 6.749720 27 C 4.882231 7.240982 6.555130 10.498762 7.364320 28 C 6.137905 8.534836 7.909165 11.834641 8.745844 29 C 6.585730 8.991402 8.551432 12.880097 9.539437 30 C 5.874166 8.214074 7.955372 12.694338 9.080012 31 C 4.527760 6.848250 6.598237 11.451555 7.747396 32 H 6.811791 8.020798 7.118422 8.895188 7.198178 33 H 5.697802 7.609185 7.193373 11.234684 8.049591 34 H 2.453234 4.195553 3.175781 7.072212 3.772568 35 H 2.120048 4.267285 4.329110 9.790089 5.699088 36 H 3.489722 1.079778 2.208768 6.611387 2.940051 37 H 4.822893 2.753566 2.729219 4.584752 2.161128 38 H 6.859534 5.077145 4.648625 2.675348 3.403678 39 H 6.179917 5.875685 4.633381 2.675758 3.403976 40 H 3.778622 4.023008 2.686492 4.593628 2.150925 41 H 4.904161 7.143616 6.283712 9.740895 6.905845 42 H 7.650923 10.059212 9.629277 13.898766 10.611343 43 H 6.517746 8.773106 8.654861 13.586046 9.854573 44 H 3.356444 5.095811 4.951343 9.788067 6.059566 45 H 2.579355 3.930769 3.508943 8.030043 4.423314 46 H 2.771824 4.805869 4.202492 8.590659 5.102974 47 H 2.697439 4.501060 4.416731 9.468512 5.611710 48 H 3.440352 5.716482 5.412537 10.249808 6.538555 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407637 1.399685 0.000000 24 C 2.789222 2.426689 1.399139 0.000000 25 C 2.414384 2.789152 2.407578 1.386122 0.000000 26 C 8.006007 9.042613 8.998321 7.905025 6.702814 27 C 8.679150 9.581464 9.338053 8.132260 7.057044 28 C 10.062348 10.964773 10.698589 9.472657 8.421847 29 C 10.818474 11.820584 11.681278 10.510814 9.378508 30 C 10.293859 11.396506 11.419786 10.343425 9.121504 31 C 8.937352 10.064428 10.147876 9.122142 7.867822 32 H 7.956383 8.389947 8.114161 7.365303 6.877085 33 H 9.046801 10.005095 10.067335 9.182503 8.135099 34 H 5.091947 5.978577 5.818515 4.709410 3.527050 35 H 6.793379 8.061476 8.385743 7.534703 6.162450 36 H 2.942621 4.261966 5.272390 5.281481 4.281287 37 H 1.084399 2.133407 3.385695 3.873385 3.401966 38 H 2.146859 1.083862 2.157564 3.408461 3.872989 39 H 3.873195 3.408571 2.157005 1.083981 2.147641 40 H 3.395673 3.872703 3.390760 2.142451 1.083568 41 H 8.239366 9.026752 8.651403 7.392866 6.419487 42 H 11.896480 12.887447 12.720139 11.530032 10.419649 43 H 11.021415 12.176233 12.282873 11.252855 9.998196 44 H 6.996908 8.149249 8.469591 7.717641 6.493475 45 H 5.341660 6.429139 6.724706 6.024302 4.851523 46 H 6.461706 7.448862 7.319257 6.159591 4.928106 47 H 6.817026 7.974602 8.117508 7.145030 5.828663 48 H 7.844167 8.946319 8.938186 7.824799 6.542708 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443014 2.785970 2.380743 1.390394 0.000000 31 C 1.394880 2.378963 2.720508 2.394059 1.384308 32 H 5.560209 5.493316 6.271002 7.038486 7.091848 33 H 3.049528 3.542871 3.917681 3.899492 3.446036 34 H 3.196783 3.609135 4.993481 5.876981 5.634951 35 H 2.758417 4.040121 4.998656 5.055693 4.099465 36 H 7.296789 8.316173 9.604992 10.031188 9.209379 37 H 8.304648 9.118497 10.487310 11.129053 10.480110 38 H 10.013940 10.597603 11.981790 12.807469 12.337670 39 H 8.132106 8.174912 9.462268 10.593232 10.567463 40 H 5.898380 6.137817 7.480894 8.486459 8.320476 41 H 2.146029 1.081635 2.146001 3.402902 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162232 43 H 3.410118 3.868864 3.377281 2.162212 1.083386 44 H 2.752536 3.992736 4.928268 4.987509 4.058861 45 H 3.461354 4.469166 5.690079 6.121619 5.430929 46 H 3.332385 3.678420 4.770686 5.476144 5.248315 47 H 4.010194 4.743013 5.666759 5.989977 5.425554 48 H 2.668757 3.205878 3.956689 4.270954 3.875647 31 32 33 34 35 31 C 0.000000 32 H 6.400409 0.000000 33 H 2.984021 4.162694 0.000000 34 H 4.434794 5.024591 4.939200 0.000000 35 H 2.823825 7.125653 4.718262 3.491068 0.000000 36 H 7.845905 8.834830 8.538060 5.235774 5.212361 37 H 9.101448 8.414173 9.218540 5.622429 6.806260 38 H 10.990957 9.136416 10.836880 6.999302 8.928254 39 H 9.422641 7.413172 9.462590 4.996003 8.072206 40 H 7.124801 6.524177 7.562798 2.752472 5.623851 41 H 3.367017 5.155068 4.125674 3.169521 4.522616 42 H 3.386794 7.796999 4.661499 6.930392 6.062983 43 H 2.135597 7.884437 3.962118 6.556523 4.572160 44 H 2.821532 5.160970 2.696459 3.633618 2.562795 45 H 4.113798 4.605197 3.796819 2.539785 3.070233 46 H 4.258952 7.389599 6.179847 2.648058 3.061399 47 H 4.432711 8.586341 6.758259 3.889285 2.512527 48 H 3.076787 7.833451 5.640684 3.743052 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336590 0.000000 38 H 4.726902 2.457405 0.000000 39 H 6.291846 4.957325 4.303441 0.000000 40 H 4.747468 4.298082 4.956548 2.472128 0.000000 41 H 8.219352 8.790221 10.065203 7.333026 5.455554 42 H 11.095114 12.212123 13.878836 11.571686 9.507900 43 H 9.719360 11.123965 13.085628 11.529291 9.238695 44 H 5.985917 7.000286 8.945461 8.242321 6.075891 45 H 4.836298 5.447324 7.241164 6.598862 4.561189 46 H 5.816728 6.899185 8.475806 6.380852 4.040762 47 H 5.393026 7.007433 8.908427 7.556053 5.157859 48 H 6.714297 8.125859 9.936822 8.085851 5.700285 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475544 5.984455 4.538665 0.000000 45 H 4.538535 7.176784 6.087460 1.771963 0.000000 46 H 3.518032 6.436026 6.082749 4.762089 4.411239 47 H 4.911887 6.909437 6.005985 4.907019 4.852955 48 H 3.563886 5.172194 4.573845 4.424166 4.756204 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319166 0.0729740 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4790056618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4365495324 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000041 -0.000002 0.000006 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3003 2532. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2407 74. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000606 0.000001810 0.000000889 2 9 0.000000291 0.000002029 0.000001201 3 9 -0.000002068 -0.000000305 -0.000000394 4 8 -0.000000779 -0.000000119 -0.000000112 5 7 0.000002163 -0.000000208 -0.000000090 6 7 0.000001419 -0.000001602 -0.000000179 7 7 0.000000921 -0.000001633 -0.000000344 8 7 -0.000000749 0.000000051 0.000000278 9 7 -0.000000760 -0.000002962 -0.000002628 10 6 0.000002199 -0.000001791 -0.000000634 11 6 0.000002103 -0.000000216 -0.000000230 12 6 0.000001260 0.000000574 0.000000387 13 6 0.000000728 -0.000000392 0.000000006 14 6 0.000000045 0.000001179 0.000001294 15 6 -0.000001915 0.000001416 0.000000442 16 6 -0.000001258 0.000001112 0.000000792 17 6 0.000000271 0.000001453 0.000001176 18 6 -0.000000168 0.000000338 -0.000000050 19 6 0.000000851 -0.000002521 -0.000000634 20 6 0.000000258 -0.000000328 -0.000000330 21 6 0.000000959 -0.000000944 0.000000628 22 6 -0.000000119 -0.000000572 -0.000001237 23 6 -0.000000387 -0.000001877 -0.000001454 24 6 -0.000001072 -0.000001759 -0.000001436 25 6 -0.000000075 -0.000000940 -0.000000677 26 6 0.000000454 0.000000494 0.000000212 27 6 -0.000000776 -0.000000139 -0.000000044 28 6 -0.000000851 -0.000000181 -0.000000395 29 6 -0.000000095 0.000000700 -0.000000022 30 6 -0.000000559 0.000001352 0.000000777 31 6 -0.000000625 0.000001381 0.000001003 32 1 0.000002336 -0.000002448 -0.000001057 33 1 0.000001896 0.000000063 0.000000687 34 1 -0.000000448 0.000000098 -0.000000566 35 1 -0.000000379 0.000001836 0.000001163 36 1 0.000000369 0.000001474 0.000001051 37 1 0.000000840 0.000000275 0.000000525 38 1 0.000000896 -0.000001015 -0.000000326 39 1 -0.000000852 -0.000002378 -0.000001702 40 1 -0.000000884 -0.000001149 -0.000000881 41 1 -0.000001274 -0.000000332 -0.000000641 42 1 -0.000000937 0.000000909 0.000000335 43 1 -0.000000237 0.000001988 0.000001065 44 1 0.000000914 0.000001039 0.000000802 45 1 0.000001550 0.000000127 0.000000349 46 1 -0.000002119 0.000000945 0.000000106 47 1 -0.000002062 0.000001841 0.000000714 48 1 -0.000001882 0.000001327 0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002962 RMS 0.000001132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001033 RMS 0.000000255 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 DE= 4.32D-11 DEPred=-1.43D-10 R=-3.03D-01 Trust test=-3.03D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00208 0.00387 0.00428 0.00435 0.00727 Eigenvalues --- 0.00765 0.00930 0.01033 0.01304 0.01451 Eigenvalues --- 0.01629 0.01652 0.01747 0.01843 0.01856 Eigenvalues --- 0.01900 0.01941 0.02060 0.02086 0.02151 Eigenvalues --- 0.02185 0.02193 0.02272 0.02352 0.02388 Eigenvalues --- 0.02444 0.02609 0.02792 0.02847 0.02992 Eigenvalues --- 0.03156 0.03267 0.03921 0.04295 0.04407 Eigenvalues --- 0.04822 0.04996 0.05109 0.05310 0.05457 Eigenvalues --- 0.05620 0.05957 0.06422 0.06739 0.07152 Eigenvalues --- 0.08091 0.08199 0.08406 0.08872 0.11246 Eigenvalues --- 0.11739 0.12001 0.13015 0.13057 0.13942 Eigenvalues --- 0.13989 0.14302 0.14524 0.14888 0.14964 Eigenvalues --- 0.15285 0.15736 0.15869 0.15918 0.16010 Eigenvalues --- 0.16849 0.17440 0.17986 0.19085 0.19509 Eigenvalues --- 0.19909 0.20269 0.20738 0.20998 0.21643 Eigenvalues --- 0.22112 0.22416 0.22790 0.22910 0.23391 Eigenvalues --- 0.23805 0.24423 0.25357 0.25551 0.26592 Eigenvalues --- 0.27056 0.27624 0.28344 0.29369 0.29716 Eigenvalues --- 0.30239 0.30680 0.32197 0.33063 0.33373 Eigenvalues --- 0.34334 0.34396 0.34656 0.34818 0.35010 Eigenvalues --- 0.35095 0.35312 0.35499 0.35537 0.35635 Eigenvalues --- 0.35651 0.35812 0.36086 0.36316 0.37038 Eigenvalues --- 0.37172 0.37853 0.38217 0.38765 0.40175 Eigenvalues --- 0.40688 0.42400 0.42878 0.43085 0.43289 Eigenvalues --- 0.43826 0.44635 0.45218 0.45809 0.46098 Eigenvalues --- 0.47649 0.48711 0.48759 0.49547 0.50081 Eigenvalues --- 0.50528 0.51328 0.53194 0.54760 0.58554 Eigenvalues --- 0.59082 0.63959 1.25491 En-DIIS/RFO-DIIS IScMMF= 0 using points: 264 263 262 261 260 RFO step: Lambda=-4.08683099D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.35201 0.15496 0.09196 0.00760 0.39347 Iteration 1 RMS(Cart)= 0.00001562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.673968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992911 7.927604 6.677156 2 9 0 -2.007183 10.812293 2.835672 3 9 0 2.411850 9.469681 -0.000259 4 8 0 1.072974 8.393449 4.471024 5 7 0 1.117301 11.169550 5.084520 6 7 0 2.151594 10.906388 5.915088 7 7 0 2.700000 12.550430 4.462606 8 7 0 -0.511366 7.358191 6.486196 9 7 0 3.789796 4.282048 11.978692 10 6 0 3.071526 11.758999 5.503606 11 6 0 1.464435 12.145007 4.227300 12 6 0 -0.104901 10.396111 5.145252 13 6 0 -0.064513 9.169013 4.193341 14 6 0 -1.365199 8.319392 4.372096 15 6 0 -1.373717 7.104185 3.433475 16 6 0 -1.499361 7.859260 5.800296 17 6 0 -2.209264 7.235624 8.040479 18 6 0 -0.890934 7.007115 7.765297 19 6 0 2.997877 4.744393 11.268506 20 6 0 0.109708 6.429040 8.681389 21 6 0 -0.108390 6.398518 10.064207 22 6 0 0.832831 5.843707 10.916367 23 6 0 2.017545 5.316302 10.389663 24 6 0 2.251332 5.349068 9.010583 25 6 0 1.300651 5.902705 8.167361 26 6 0 0.062353 9.652420 2.751272 27 6 0 1.187872 9.325567 1.997016 28 6 0 1.313102 9.799840 0.701459 29 6 0 0.352733 10.600417 0.105760 30 6 0 -0.775803 10.932659 0.846855 31 6 0 -0.899419 10.457767 2.141269 32 1 0 4.042506 11.816275 5.974903 33 1 0 0.795193 12.524361 3.468592 34 1 0 0.904879 7.946720 5.320349 35 1 0 -2.219826 8.956956 4.135786 36 1 0 -2.757777 7.021987 8.945693 37 1 0 -1.011583 6.825628 10.485802 38 1 0 0.658239 5.825548 11.985921 39 1 0 3.170080 4.940610 8.605513 40 1 0 1.475492 5.924394 7.098211 41 1 0 1.961229 8.705590 2.430004 42 1 0 0.485212 10.953997 -0.909458 43 1 0 -1.559167 11.555919 0.432593 44 1 0 -0.946174 11.045194 4.900588 45 1 0 -0.210390 10.061388 6.177541 46 1 0 -0.494492 6.482339 3.614586 47 1 0 -2.270280 6.502762 3.599893 48 1 0 -1.365023 7.426595 2.389901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904089 0.000000 3 F 8.727961 5.419683 0.000000 4 O 4.649241 4.244119 4.789910 0.000000 5 N 5.471795 3.866179 5.515468 2.843428 0.000000 6 N 5.993316 5.175624 6.092881 3.092509 1.352354 7 N 7.660547 5.274998 5.430581 4.464054 2.190558 8 N 2.553187 5.243531 7.421434 2.764563 4.375352 9 N 9.348876 12.642938 13.126521 8.980525 10.104926 10 C 7.268714 5.814413 5.997389 4.048131 2.083766 11 C 6.607285 3.970501 5.091878 3.779793 1.344190 12 C 4.096444 3.020934 5.802464 2.419221 1.447644 13 C 4.035584 2.884025 4.879453 1.404452 2.488580 14 C 2.848902 2.997882 5.891243 2.441303 3.846265 15 C 3.717697 3.809031 5.631751 2.953812 5.045624 16 C 1.733276 4.215125 7.178959 2.944355 4.279868 17 C 1.718019 6.318498 9.539348 4.985444 5.939655 18 C 2.539618 6.326658 8.790704 4.078124 5.342794 19 C 8.191634 11.531813 12.233431 7.951517 9.113775 20 C 3.986087 7.607006 9.482424 4.744887 6.035325 21 C 4.704326 8.679778 10.820219 6.054674 7.004453 22 C 6.078638 9.902028 11.610931 6.935510 7.902909 23 C 6.760641 10.171879 11.196272 6.737309 7.950817 24 C 6.292521 9.279618 9.909617 5.591456 7.111823 25 C 4.975500 7.966978 8.981542 4.463020 6.105505 26 C 5.265186 2.373901 3.622769 2.358794 2.976347 27 C 6.429382 3.622440 2.346912 2.646274 3.596934 28 C 7.599734 4.074827 1.344865 4.030536 4.596266 29 C 7.843500 3.614763 2.351546 4.944187 5.069174 30 C 6.923751 2.342259 3.608190 4.795848 4.647339 31 C 5.599884 1.354631 4.065336 3.685038 3.638203 32 H 8.069201 6.889229 6.623300 4.774464 3.125357 33 H 6.765706 3.344409 4.896690 4.259867 2.133187 34 H 4.127233 4.781760 5.735785 0.974256 3.238421 35 H 2.848821 2.275476 6.230745 3.357448 4.114861 36 H 2.453913 7.229258 10.618206 6.047993 6.864923 37 H 4.432358 8.683847 11.343208 6.555989 7.250907 38 H 6.777354 10.756354 12.650034 7.952346 8.740620 39 H 7.114994 9.724802 9.754317 5.780479 7.443855 40 H 4.914953 7.361374 7.989625 3.627722 5.629824 41 H 6.571686 4.511215 2.587097 2.247708 3.718840 42 H 8.877674 4.500901 2.596492 5.987609 6.031067 43 H 7.363074 2.555091 4.506521 5.765268 5.380817 44 H 4.130943 2.333208 6.146289 3.360541 2.075385 45 H 3.541902 3.867869 6.737320 2.709473 2.045845 46 H 4.208351 4.652252 5.517077 2.615870 5.169964 47 H 3.467263 4.384668 6.609542 3.938389 5.954723 48 H 4.613196 3.474771 4.914452 3.348090 5.237616 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472943 6.431729 0.000000 9 N 9.128685 11.226993 7.624314 0.000000 10 C 1.320052 1.359440 5.759314 9.917029 0.000000 11 C 2.203405 1.321498 5.649780 11.283507 2.088229 12 C 2.438196 3.602022 3.345490 9.962246 3.474992 13 C 3.300609 4.375959 2.955662 9.967438 4.273120 14 C 4.630466 5.868196 2.474340 10.036655 5.726757 15 C 5.748302 6.878654 3.182339 10.375311 6.761133 16 C 4.756852 6.436701 1.302944 8.885055 6.015729 17 C 6.083492 8.071506 2.305141 7.760274 7.401580 18 C 5.280586 7.384506 1.379647 6.862064 6.587620 19 C 8.206428 10.360657 6.482069 1.159855 9.079878 20 C 5.645207 7.872685 2.463316 5.387470 6.875982 21 C 6.530208 8.781289 3.726329 4.831206 7.723064 22 C 7.237587 9.493023 4.871031 3.508697 8.324687 23 C 7.161623 9.377012 5.079542 2.595298 8.154310 24 C 6.362064 8.529070 4.247542 3.509284 7.352471 25 C 5.552809 7.737936 2.868477 4.832041 6.672913 26 C 3.993382 4.276015 4.420667 11.308405 4.590004 27 C 4.333480 4.331906 5.187554 11.482202 4.665396 28 C 5.395317 4.861631 6.538617 12.796720 5.476401 29 C 6.089155 5.319240 7.208929 13.881704 6.153932 30 C 5.852976 5.269919 6.681984 13.747477 6.096729 31 C 4.873568 4.766934 5.351294 12.526099 5.363480 32 H 2.099290 2.151360 6.393252 9.637112 1.080834 33 H 3.231564 2.148728 6.123915 12.219868 3.147817 34 H 3.266137 5.015210 1.926478 8.129336 4.388782 35 H 5.106419 6.101193 3.316521 10.930759 6.141724 36 H 6.955219 8.969342 3.347913 7.718618 8.262447 37 H 6.895631 9.100995 4.065794 5.634870 8.113705 38 H 8.056057 10.295295 5.827860 3.491288 9.113189 39 H 6.623157 8.677212 4.887662 3.492291 7.491459 40 H 5.164994 7.235344 2.525459 5.645564 6.255614 41 H 4.126205 4.411355 4.937804 10.681238 4.472482 42 H 7.025206 6.026023 8.283640 14.884206 6.961640 43 H 6.652022 5.947316 7.440761 14.657184 6.870206 44 H 3.262613 3.968898 4.036979 10.875160 4.124932 45 H 2.522277 4.196035 2.737357 9.113485 3.755935 46 H 5.645024 6.909822 3.002257 9.651667 6.642892 47 H 6.656202 7.875420 3.486586 10.576406 7.732208 48 H 6.074744 6.861065 4.184859 11.331604 6.938865 11 12 13 14 15 11 C 0.000000 12 C 2.522715 0.000000 13 C 3.345949 1.553555 0.000000 14 C 4.760581 2.549291 1.563839 0.000000 15 C 5.839106 3.921333 2.560260 1.535517 0.000000 16 C 5.442980 2.968032 2.521219 1.506478 2.487522 17 C 7.220695 4.774867 4.810241 3.917146 4.684005 18 C 6.668068 4.355202 4.256248 3.668899 4.359723 19 C 10.329526 8.891759 8.888951 8.909407 9.277239 20 C 7.372006 5.318644 5.261214 4.931409 5.495177 21 C 8.340589 6.338524 6.491890 6.137546 6.787167 22 C 9.211348 7.410094 7.553937 7.334020 7.902616 23 C 9.214763 7.603491 7.587671 7.528122 7.942653 24 C 8.347683 6.779769 6.569699 6.589211 6.879358 25 C 7.383580 5.594588 5.322150 5.229835 5.568257 26 C 3.218304 2.512407 1.526218 2.538097 3.003531 27 C 3.605537 3.567733 2.533145 3.629265 3.682349 28 C 4.237247 4.702506 3.806443 4.778974 4.685025 29 C 4.539684 5.064350 4.351015 5.133808 5.126202 30 C 4.232713 4.383402 3.849071 4.427626 4.658896 31 C 3.575767 3.107889 2.562998 3.125090 3.625089 32 H 3.131873 4.461633 5.200919 6.636298 7.615650 33 H 1.080477 2.854961 3.538744 4.813042 5.838126 34 H 4.374183 2.655151 1.924543 2.488237 3.076062 35 H 4.872969 2.750108 2.166484 1.092115 2.154508 36 H 8.144670 5.732872 5.869262 4.953819 5.683918 37 H 8.578771 6.487827 6.781110 6.303473 7.067110 38 H 10.039010 8.262396 8.510313 8.263408 8.883023 39 H 8.601239 7.243023 6.914423 7.064470 7.216448 40 H 6.851153 5.129127 4.619247 4.608389 4.789592 41 H 3.912374 3.807798 2.725391 3.871175 3.833187 42 H 5.363176 6.108926 5.433868 6.185465 6.094074 43 H 4.887637 5.066478 4.698355 5.102197 5.371929 44 H 2.733851 1.090371 2.190337 2.808003 4.226910 45 H 3.309071 1.090316 2.180518 2.761841 4.198605 46 H 6.023174 4.220466 2.781737 2.169497 1.092031 47 H 6.795341 4.715418 3.510909 2.171546 1.092350 48 H 5.800456 4.242393 2.824845 2.173979 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734912 6.613676 5.702213 0.000000 20 C 3.596572 2.537513 1.474679 4.227615 0.000000 21 C 4.716938 3.034780 2.503548 3.719592 1.400245 22 C 5.972919 4.411633 3.775464 2.453552 2.420878 23 C 6.316450 5.202727 4.266777 1.435443 2.792172 24 C 5.538475 4.939344 3.764797 2.453808 2.421005 25 C 4.155860 3.756631 2.486850 3.720129 1.399857 26 C 3.866641 6.243144 5.748638 10.259108 6.749719 27 C 4.882235 7.240984 6.555130 10.498753 7.364316 28 C 6.137909 8.534839 7.909166 11.834631 8.745841 29 C 6.585736 8.991408 8.551435 12.880089 9.539436 30 C 5.874172 8.214079 7.955375 12.694333 9.080013 31 C 4.527764 6.848254 6.598240 11.451551 7.747396 32 H 6.811809 8.020822 7.118452 8.895223 7.198213 33 H 5.697805 7.609181 7.193379 11.234695 8.049601 34 H 2.453236 4.195551 3.175780 7.072207 3.772564 35 H 2.120047 4.267285 4.329109 9.790087 5.699086 36 H 3.489722 1.079778 2.208768 6.611388 2.940054 37 H 4.822892 2.753568 2.729219 4.584751 2.161130 38 H 6.859532 5.077145 4.648624 2.675348 3.403678 39 H 6.179921 5.875686 4.633383 2.675759 3.403976 40 H 3.778630 4.023011 2.686496 4.593628 2.150927 41 H 4.904164 7.143616 6.283710 9.740885 6.905840 42 H 7.650930 10.059218 9.629280 13.898758 10.611342 43 H 6.517753 8.773113 8.654867 13.586043 9.854576 44 H 3.356436 5.095795 4.951332 9.788054 6.059556 45 H 2.579365 3.930772 3.508945 8.030027 4.423309 46 H 2.771823 4.805873 4.202494 8.590669 5.102978 47 H 2.697439 4.501068 4.416736 9.468525 5.611718 48 H 3.440355 5.716489 5.412542 10.249816 6.538560 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426690 1.399139 0.000000 25 C 2.414385 2.789152 2.407577 1.386122 0.000000 26 C 8.006001 9.042605 8.998317 7.905027 6.702818 27 C 8.679142 9.581453 9.338045 8.132259 7.057044 28 C 10.062340 10.964761 10.698581 9.472656 8.421847 29 C 10.818468 11.820575 11.681272 10.510815 9.378510 30 C 10.293855 11.396500 11.419782 10.343428 9.121508 31 C 8.937348 10.064422 10.147874 9.122145 7.867826 32 H 7.956409 8.389973 8.114199 7.365353 6.877133 33 H 9.046798 10.005094 10.067347 9.182529 8.135124 34 H 5.091939 5.978568 5.818511 4.709413 3.527055 35 H 6.793375 8.061470 8.385740 7.534704 6.162451 36 H 2.942625 4.261968 5.272391 5.281482 4.281289 37 H 1.084400 2.133406 3.385694 3.873386 3.401967 38 H 2.146858 1.083863 2.157564 3.408462 3.872990 39 H 3.873196 3.408572 2.157005 1.083982 2.147642 40 H 3.395675 3.872704 3.390759 2.142451 1.083569 41 H 8.239355 9.026739 8.651394 7.392864 6.419486 42 H 11.896474 12.887437 12.720132 11.530032 10.419651 43 H 11.021413 12.176229 12.282871 11.252859 9.998202 44 H 6.996888 8.149228 8.469579 7.717640 6.493475 45 H 5.341648 6.429122 6.724693 6.024298 4.851523 46 H 6.461712 7.448869 7.319264 6.159598 4.928111 47 H 6.817037 7.974613 8.117518 7.145037 5.828669 48 H 7.844173 8.946325 8.938193 7.824806 6.542714 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378964 2.720509 2.394061 1.384308 32 H 5.560187 5.493282 6.270954 7.038435 7.091808 33 H 3.049532 3.542882 3.917686 3.899483 3.446019 34 H 3.196782 3.609134 4.993480 5.876981 5.634950 35 H 2.758421 4.040126 4.998663 5.055703 4.099472 36 H 7.296791 8.316174 9.604994 10.031193 9.209384 37 H 8.304639 9.118486 10.487300 11.129045 10.480104 38 H 10.013929 10.597589 11.981775 12.807456 12.337660 39 H 8.132112 8.174915 9.462270 10.593236 10.567469 40 H 5.898392 6.137826 7.480902 8.486469 8.320487 41 H 2.146028 1.081634 2.146001 3.402901 3.867498 42 H 3.908179 3.404864 2.147681 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752544 3.992743 4.928277 4.987520 4.058872 45 H 3.461352 4.469157 5.690071 6.121616 5.430932 46 H 3.332387 3.678427 4.770694 5.476149 5.248315 47 H 4.010197 4.743022 5.666769 5.989986 5.425556 48 H 2.668762 3.205890 3.956701 4.270964 3.875649 31 32 33 34 35 31 C 0.000000 32 H 6.400384 0.000000 33 H 2.984008 4.162694 0.000000 34 H 4.434794 5.024599 4.939213 0.000000 35 H 2.823829 7.125647 4.718248 3.491066 0.000000 36 H 7.845908 8.834854 8.538053 5.235772 5.212360 37 H 9.101442 8.414190 9.218526 5.622418 6.806255 38 H 10.990948 9.136433 10.836870 6.999290 8.928247 39 H 9.422648 7.413232 9.462627 4.996012 8.072209 40 H 7.124813 6.524235 7.562837 2.752490 5.623857 41 H 3.367017 5.155035 4.125690 3.169519 4.522621 42 H 3.386795 7.796940 4.661486 6.930391 6.062994 43 H 2.135598 7.884398 3.962093 6.556523 4.572168 44 H 2.821542 5.160973 2.696462 3.633611 2.562781 45 H 4.113803 4.605194 3.796819 2.539768 3.070238 46 H 4.258950 7.389608 6.179856 2.648070 3.061398 47 H 4.432709 8.586347 6.758255 3.889295 2.512527 48 H 3.076786 7.833447 5.640685 3.743062 2.474027 36 37 38 39 40 36 H 0.000000 37 H 2.336597 0.000000 38 H 4.726905 2.457403 0.000000 39 H 6.291847 4.957326 4.303442 0.000000 40 H 4.747470 4.298085 4.956549 2.472127 0.000000 41 H 8.219352 8.790208 10.065187 7.333028 5.455562 42 H 11.095120 12.212116 13.878823 11.571690 9.507909 43 H 9.719366 11.123961 13.085620 11.529298 9.238707 44 H 5.985898 7.000259 8.945434 8.242327 6.075904 45 H 4.836301 5.447308 7.241142 6.598862 4.561201 46 H 5.816733 6.899191 8.475814 6.380859 4.040765 47 H 5.393034 7.007446 8.908441 7.556061 5.157863 48 H 6.714304 8.125865 9.936828 8.085858 5.700292 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950476 2.518511 0.000000 44 H 4.475547 5.984464 4.538676 0.000000 45 H 4.538519 7.176780 6.087467 1.771965 0.000000 46 H 3.518046 6.436033 6.082749 4.762085 4.411240 47 H 4.911900 6.909448 6.005986 4.907010 4.852961 48 H 3.563901 5.172205 4.573846 4.424165 4.756210 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319166 0.0729740 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4789970101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4365408534 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000024 0.000000 -0.000002 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 3651 732. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3641 3581. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001951 0.000001305 2 9 0.000000459 0.000001838 0.000001256 3 9 -0.000001486 -0.000000629 -0.000000785 4 8 -0.000000459 -0.000000477 -0.000000324 5 7 0.000001466 -0.000000521 0.000000170 6 7 0.000001500 -0.000000994 -0.000000493 7 7 0.000002552 -0.000000991 -0.000000400 8 7 -0.000000381 0.000000619 0.000000000 9 7 0.000000176 -0.000003200 -0.000001737 10 6 0.000001825 -0.000001949 -0.000000714 11 6 0.000001621 -0.000000826 0.000000217 12 6 0.000001210 0.000000269 0.000000229 13 6 -0.000000222 0.000000652 0.000000248 14 6 -0.000000796 0.000001228 0.000000480 15 6 -0.000001633 0.000001377 0.000000442 16 6 0.000000239 0.000000930 0.000000813 17 6 0.000000123 0.000001292 0.000000638 18 6 0.000000269 0.000000407 0.000000224 19 6 -0.000000585 -0.000002365 -0.000002025 20 6 -0.000000130 -0.000000339 -0.000000263 21 6 0.000000364 -0.000000243 -0.000000293 22 6 0.000000915 -0.000001340 -0.000000508 23 6 0.000000000 -0.000001801 -0.000000948 24 6 -0.000000536 -0.000001665 -0.000000924 25 6 -0.000000682 -0.000001018 -0.000000773 26 6 -0.000000511 0.000000557 0.000000280 27 6 -0.000000937 0.000000089 -0.000000201 28 6 -0.000001052 0.000000215 -0.000000144 29 6 -0.000000997 0.000000690 0.000000384 30 6 -0.000000310 0.000001375 0.000000733 31 6 0.000000130 0.000001260 0.000000818 32 1 0.000002329 -0.000002345 -0.000000890 33 1 0.000001716 -0.000000019 0.000000308 34 1 -0.000000356 -0.000000448 -0.000000237 35 1 -0.000000189 0.000001774 0.000001043 36 1 0.000000371 0.000001413 0.000001125 37 1 0.000000868 0.000000063 0.000000205 38 1 0.000000868 -0.000001188 -0.000000597 39 1 -0.000001093 -0.000002142 -0.000001605 40 1 -0.000001019 -0.000000818 -0.000000798 41 1 -0.000001047 -0.000000661 -0.000000595 42 1 -0.000000995 0.000000774 0.000000240 43 1 -0.000000063 0.000001868 0.000001197 44 1 0.000001499 0.000000905 0.000000914 45 1 0.000001111 0.000000237 0.000000506 46 1 -0.000001957 0.000000716 0.000000031 47 1 -0.000002019 0.000001922 0.000000770 48 1 -0.000001918 0.000001558 0.000000677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003200 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000369 RMS 0.000000115 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 DE= -1.80D-10 DEPred=-6.67D-11 R= 2.70D+00 Trust test= 2.70D+00 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00001 0.00048 0.00127 0.00388 Eigenvalues --- 0.00514 0.00687 0.00815 0.00868 0.01109 Eigenvalues --- 0.01287 0.01465 0.01574 0.01652 0.01754 Eigenvalues --- 0.01778 0.01887 0.01918 0.01968 0.02062 Eigenvalues --- 0.02077 0.02142 0.02162 0.02236 0.02250 Eigenvalues --- 0.02304 0.02509 0.02607 0.02676 0.02712 Eigenvalues --- 0.03006 0.03428 0.03682 0.03870 0.03880 Eigenvalues --- 0.04426 0.04880 0.04948 0.05133 0.05267 Eigenvalues --- 0.05310 0.05823 0.06185 0.06364 0.07109 Eigenvalues --- 0.07188 0.07730 0.08466 0.09256 0.10718 Eigenvalues --- 0.10785 0.11478 0.11497 0.12487 0.13031 Eigenvalues --- 0.13307 0.13996 0.14076 0.14471 0.14677 Eigenvalues --- 0.14892 0.15263 0.15456 0.15766 0.15922 Eigenvalues --- 0.16112 0.17095 0.17897 0.18187 0.18619 Eigenvalues --- 0.19487 0.20214 0.20300 0.20931 0.21170 Eigenvalues --- 0.21876 0.22070 0.22263 0.22590 0.22838 Eigenvalues --- 0.23144 0.24221 0.24380 0.24814 0.25061 Eigenvalues --- 0.25419 0.26761 0.27501 0.28415 0.29457 Eigenvalues --- 0.29755 0.30598 0.31477 0.32120 0.32653 Eigenvalues --- 0.33469 0.34079 0.34227 0.34435 0.34710 Eigenvalues --- 0.34846 0.35063 0.35276 0.35395 0.35509 Eigenvalues --- 0.35625 0.35674 0.35714 0.36081 0.36404 Eigenvalues --- 0.36562 0.36815 0.37449 0.37720 0.39720 Eigenvalues --- 0.40265 0.41344 0.41816 0.42522 0.42778 Eigenvalues --- 0.43412 0.44173 0.44859 0.45310 0.46026 Eigenvalues --- 0.47664 0.47965 0.48704 0.49773 0.50064 Eigenvalues --- 0.50746 0.51689 0.52292 0.53922 0.58411 Eigenvalues --- 0.58834 0.64774 1.25550 Eigenvalue 1 is 1.54D-10 Eigenvector: D17 D18 D19 D14 D101 1 0.28008 0.25722 0.23302 0.16401 -0.15688 D58 D105 D57 D59 D37 1 -0.14745 0.14581 -0.14555 -0.14478 0.14289 Eigenvalue 2 is 1.29D-05 Eigenvector: D7 D5 D6 D54 D57 1 0.28200 0.27074 0.24509 0.22044 0.21103 D56 D55 D59 D60 D58 1 0.20783 0.20579 0.19842 0.19673 0.19638 En-DIIS/RFO-DIIS IScMMF= 0 using points: 265 264 263 262 261 RFO step: Lambda=-7.40360154D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.49038 0.26911 0.06302 0.16247 0.01502 Iteration 1 RMS(Cart)= 0.00014676 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 -0.00001 -0.00001 3.27541 R2 3.24659 0.00000 0.00000 -0.00002 -0.00002 3.24656 R3 2.55988 0.00000 0.00000 -0.00003 -0.00003 2.55985 R4 2.54143 0.00000 0.00000 0.00002 0.00002 2.54144 R5 2.65403 0.00000 0.00000 0.00002 0.00002 2.65405 R6 1.84108 0.00000 0.00000 0.00000 0.00001 1.84108 R7 2.55558 0.00000 0.00000 -0.00001 -0.00001 2.55556 R8 2.54015 0.00000 0.00000 0.00002 0.00002 2.54017 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 -0.00002 -0.00002 2.56895 R12 2.49727 0.00000 0.00000 0.00001 0.00001 2.49728 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04247 R17 2.04181 0.00000 0.00000 0.00001 0.00001 2.04181 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00002 0.00002 2.06052 R20 2.06040 0.00000 0.00000 -0.00001 -0.00001 2.06039 R21 2.95523 0.00000 0.00000 -0.00001 -0.00001 2.95522 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90169 R24 2.84683 0.00000 0.00000 0.00001 0.00001 2.84684 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 -0.00001 -0.00001 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71260 R33 2.64608 0.00000 0.00000 0.00001 0.00001 2.64609 R34 2.64535 0.00000 0.00000 0.00001 0.00001 2.64535 R35 2.61841 0.00000 0.00000 -0.00002 -0.00002 2.61839 R36 2.04922 0.00000 0.00000 -0.00001 -0.00001 2.04921 R37 2.64502 0.00000 0.00000 0.00002 0.00002 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 -0.00001 -0.00001 2.63379 R44 2.63594 0.00000 0.00000 0.00001 0.00001 2.63595 R45 2.61786 0.00000 0.00000 0.00001 0.00001 2.61787 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61718 0.00000 0.00000 -0.00001 -0.00001 2.61717 R48 2.62747 0.00000 0.00000 0.00002 0.00002 2.62748 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 -0.00001 -0.00001 2.61595 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00002 0.00002 1.56334 A2 1.86067 0.00000 0.00000 0.00002 0.00002 1.86069 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11294 0.00000 0.00000 -0.00002 -0.00002 2.11292 A5 2.25557 0.00000 0.00000 0.00003 0.00003 2.25560 A6 1.78836 0.00000 0.00000 -0.00001 -0.00001 1.78835 A7 1.78571 0.00000 0.00000 -0.00002 -0.00002 1.78569 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00895 0.00000 0.00000 0.00003 0.00003 2.00898 A10 2.12276 0.00000 0.00000 -0.00002 -0.00002 2.12275 A11 2.15145 0.00000 0.00000 -0.00001 -0.00001 2.15144 A12 1.92894 0.00000 0.00000 0.00001 0.00001 1.92895 A13 2.14437 0.00000 0.00000 0.00002 0.00002 2.14439 A14 2.20985 0.00000 0.00000 -0.00003 -0.00003 2.20982 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90068 0.00000 0.00000 0.00001 0.00001 1.90070 A17 1.86025 0.00000 0.00000 -0.00001 -0.00001 1.86024 A18 1.93132 0.00000 0.00000 0.00001 0.00001 1.93133 A19 1.91787 0.00000 0.00000 -0.00001 -0.00001 1.91786 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89711 A21 1.91356 0.00000 0.00000 0.00003 0.00003 1.91359 A22 1.92945 0.00000 0.00000 0.00001 0.00001 1.92946 A23 1.86962 0.00000 0.00000 -0.00003 -0.00003 1.86960 A24 1.91502 0.00000 0.00000 -0.00002 -0.00002 1.91500 A25 1.90809 0.00000 0.00000 -0.00001 -0.00001 1.90808 A26 1.92753 0.00000 0.00000 0.00002 0.00002 1.92755 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00001 0.00001 1.92665 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 -0.00001 -0.00001 1.90223 A32 1.88994 0.00000 0.00000 -0.00002 -0.00002 1.88992 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92533 0.00000 0.00000 0.00000 -0.00001 1.92532 A35 1.92877 0.00000 0.00000 0.00001 0.00001 1.92878 A36 1.89867 0.00000 0.00000 0.00001 0.00001 1.89868 A37 1.89666 0.00000 0.00000 -0.00001 -0.00001 1.89665 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98477 0.00000 0.00000 -0.00001 -0.00001 1.98476 A40 2.14636 0.00000 0.00000 -0.00001 -0.00001 2.14635 A41 2.15196 0.00000 0.00000 0.00002 0.00002 2.15199 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92594 A43 2.10975 0.00000 0.00000 0.00001 0.00001 2.10975 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 0.00000 0.00001 0.00001 1.99296 A46 2.08175 0.00000 0.00000 -0.00001 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 -0.00001 -0.00001 2.11336 A49 2.09043 0.00000 0.00000 0.00001 0.00001 2.09044 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00001 0.00001 2.10029 A53 2.07645 0.00000 0.00000 -0.00001 -0.00001 2.07644 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09922 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 -0.00002 -0.00002 2.09183 A58 2.09287 0.00000 0.00000 0.00002 0.00002 2.09289 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10632 A64 2.08526 0.00000 0.00000 0.00001 0.00001 2.08526 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09158 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 -0.00002 -0.00002 2.13975 A68 2.04378 0.00000 0.00000 0.00002 0.00002 2.04380 A69 2.09304 0.00000 0.00000 -0.00001 -0.00001 2.09303 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00001 0.00001 2.10131 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 -0.00001 -0.00001 2.06201 A76 2.10253 0.00000 0.00000 0.00001 0.00001 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00001 0.00001 2.08164 A79 2.11829 0.00000 0.00000 -0.00001 -0.00001 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08326 A81 2.08378 0.00000 0.00000 -0.00001 -0.00001 2.08377 A82 2.05169 0.00000 0.00000 0.00003 0.00003 2.05171 A83 2.14768 0.00000 0.00000 -0.00002 -0.00002 2.14766 A84 3.14149 0.00000 0.00000 -0.00004 -0.00003 3.14145 A85 3.14191 0.00000 0.00000 0.00008 0.00008 3.14199 D1 0.00025 0.00000 0.00000 0.00007 0.00007 0.00032 D2 3.12762 0.00000 0.00000 -0.00001 -0.00001 3.12761 D3 0.00807 0.00000 0.00000 -0.00005 -0.00005 0.00802 D4 -3.11308 0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.26405 0.00000 0.00000 -0.00010 -0.00010 1.26395 D6 -0.84942 0.00000 0.00000 -0.00010 -0.00009 -0.84951 D7 -2.95043 0.00000 0.00000 -0.00010 -0.00010 -2.95053 D8 0.00509 0.00000 0.00000 -0.00005 -0.00005 0.00504 D9 3.08664 0.00000 0.00000 -0.00002 -0.00002 3.08662 D10 -0.00610 0.00000 0.00000 0.00007 0.00007 -0.00603 D11 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D12 -3.08129 0.00000 0.00000 0.00004 0.00003 -3.08125 D13 0.06781 0.00000 0.00000 -0.00003 -0.00003 0.06777 D14 -1.58285 0.00000 0.00000 0.00014 0.00014 -1.58272 D15 2.55870 0.00000 0.00000 0.00012 0.00012 2.55882 D16 0.51498 0.00000 0.00000 0.00011 0.00011 0.51509 D17 1.48569 0.00000 0.00000 0.00018 0.00017 1.48587 D18 -0.65594 0.00000 0.00000 0.00016 0.00016 -0.65578 D19 -2.69966 0.00000 0.00000 0.00015 0.00015 -2.69951 D20 -0.00262 0.00000 0.00000 0.00002 0.00002 -0.00260 D21 3.13200 0.00000 0.00000 0.00008 0.00008 3.13207 D22 -0.00086 0.00000 0.00000 0.00002 0.00002 -0.00085 D23 -3.13535 0.00000 0.00000 -0.00004 -0.00004 -3.13539 D24 0.00414 0.00000 0.00000 -0.00005 -0.00005 0.00409 D25 3.13788 0.00000 0.00000 0.00002 0.00002 3.13790 D26 -0.00852 0.00000 0.00000 -0.00007 -0.00007 -0.00859 D27 -3.13584 0.00000 0.00000 0.00001 0.00001 -3.13583 D28 0.01515 0.00000 0.00000 0.00003 0.00003 0.01518 D29 -3.13631 0.00000 0.00000 -0.00001 -0.00001 -3.13631 D30 0.95245 0.00000 -0.00001 0.00003 0.00002 0.95247 D31 3.07460 0.00000 -0.00001 0.00005 0.00004 3.07464 D32 -1.09228 0.00000 -0.00001 0.00005 0.00004 -1.09224 D33 3.07659 0.00000 -0.00001 0.00005 0.00005 3.07663 D34 -1.08444 0.00000 -0.00001 0.00007 0.00006 -1.08438 D35 1.03186 0.00000 -0.00001 0.00007 0.00006 1.03193 D36 -1.11144 0.00000 -0.00001 0.00005 0.00004 -1.11139 D37 1.01072 0.00000 -0.00001 0.00007 0.00006 1.01078 D38 3.12702 0.00000 -0.00001 0.00007 0.00006 3.12708 D39 -1.04222 0.00000 0.00000 -0.00004 -0.00004 -1.04226 D40 1.08957 0.00000 0.00000 -0.00002 -0.00003 1.08954 D41 -3.13050 0.00000 0.00000 -0.00003 -0.00003 -3.13053 D42 3.12837 0.00000 0.00000 -0.00007 -0.00007 3.12830 D43 -1.02303 0.00000 0.00000 -0.00005 -0.00006 -1.02309 D44 1.04009 0.00000 0.00000 -0.00006 -0.00006 1.04003 D45 1.02380 0.00000 0.00000 -0.00005 -0.00005 1.02375 D46 -3.12759 0.00000 0.00000 -0.00004 -0.00004 -3.12764 D47 -1.06447 0.00000 0.00000 -0.00005 -0.00005 -1.06452 D48 -0.02884 0.00000 0.00000 0.00008 0.00008 -0.02876 D49 -3.13852 0.00000 0.00000 -0.00004 -0.00004 -3.13855 D50 2.04341 0.00000 0.00000 0.00010 0.00010 2.04351 D51 -1.06627 0.00000 0.00000 -0.00002 -0.00002 -1.06629 D52 -2.13107 0.00000 0.00000 0.00008 0.00008 -2.13100 D53 1.04244 0.00000 0.00000 -0.00004 -0.00004 1.04240 D54 1.00701 0.00000 0.00000 -0.00015 -0.00015 1.00686 D55 3.10349 0.00000 0.00000 -0.00014 -0.00014 3.10334 D56 -1.08917 0.00000 0.00000 -0.00014 -0.00014 -1.08931 D57 -1.13158 0.00000 0.00000 -0.00017 -0.00017 -1.13175 D58 0.96490 0.00000 0.00000 -0.00016 -0.00016 0.96474 D59 3.05543 0.00000 0.00000 -0.00016 -0.00016 3.05527 D60 3.08497 0.00000 0.00000 -0.00014 -0.00014 3.08483 D61 -1.10174 0.00000 0.00000 -0.00014 -0.00014 -1.10187 D62 0.98879 0.00000 0.00000 -0.00013 -0.00013 0.98866 D63 2.36968 0.00000 0.00000 0.00011 0.00011 2.36979 D64 -0.78748 0.00000 0.00000 0.00002 0.00002 -0.78747 D65 -1.76457 0.00000 0.00000 0.00011 0.00012 -1.76446 D66 1.36144 0.00000 0.00000 0.00002 0.00003 1.36147 D67 0.30966 0.00000 0.00000 0.00009 0.00010 0.30975 D68 -2.84751 0.00000 0.00000 0.00000 0.00001 -2.84751 D69 -0.01466 0.00000 0.00000 0.00002 0.00003 -0.01463 D70 3.13764 0.00000 0.00000 0.00007 0.00007 3.13771 D71 3.10443 0.00000 0.00000 -0.00003 -0.00003 3.10440 D72 -0.02645 0.00000 0.00000 0.00001 0.00001 -0.02644 D73 2.83198 0.00000 0.00000 0.00012 0.00012 2.83210 D74 -0.30740 0.00000 0.00000 0.00008 0.00009 -0.30731 D75 -0.32081 0.00000 0.00000 0.00008 0.00008 -0.32073 D76 2.82300 0.00000 0.00000 0.00004 0.00004 2.82304 D77 3.13257 0.00000 0.00000 -0.00003 -0.00003 3.13254 D78 -0.02757 0.00000 0.00000 -0.00002 -0.00002 -0.02759 D79 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11183 0.00000 0.00000 0.00001 0.00001 3.11184 D81 -3.13621 0.00000 0.00000 0.00003 0.00003 -3.13618 D82 -0.00112 0.00000 0.00000 0.00003 0.00003 -0.00109 D83 0.00755 0.00000 0.00000 0.00000 0.00000 0.00754 D84 -3.14055 0.00000 0.00000 -0.00001 -0.00001 -3.14055 D85 0.00728 0.00000 0.00000 0.00002 0.00001 0.00729 D86 3.13920 0.00000 0.00000 -0.00002 -0.00002 3.13918 D87 -3.11601 0.00000 0.00000 0.00001 0.00000 -3.11601 D88 0.01591 0.00000 0.00000 -0.00003 -0.00003 0.01588 D89 3.13799 0.00000 0.00000 -0.00006 -0.00006 3.13793 D90 0.00041 0.00000 0.00000 -0.00003 -0.00003 0.00038 D91 0.00605 0.00000 0.00000 -0.00003 -0.00002 0.00602 D92 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D93 3.14158 0.00000 0.00000 0.00006 0.00006 -3.14154 D94 0.00315 0.00000 0.00000 0.00003 0.00003 0.00318 D95 -0.00402 0.00000 0.00000 0.00003 0.00003 -0.00399 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D98 -3.13508 0.00000 0.00000 -0.00001 -0.00001 -3.13509 D99 3.13841 0.00000 0.00000 0.00002 0.00002 3.13843 D100 0.00334 0.00000 0.00000 0.00002 0.00002 0.00336 D101 -3.10964 0.00000 0.00000 -0.00011 -0.00011 -3.10975 D102 0.02718 0.00000 0.00000 -0.00008 -0.00008 0.02710 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13857 0.00000 0.00000 0.00003 0.00003 3.13860 D105 -0.02217 0.00000 0.00000 0.00010 0.00010 -0.02206 D106 3.10869 0.00000 0.00000 0.00006 0.00006 3.10876 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00194 0.00000 0.00000 -0.00005 -0.00005 -0.00199 D109 3.13918 0.00000 0.00000 0.00006 0.00007 3.13924 D110 -0.00042 0.00000 0.00000 0.00007 0.00007 -0.00035 D111 0.00240 0.00000 0.00000 0.00003 0.00003 0.00243 D112 -3.13721 0.00000 0.00000 0.00004 0.00003 -3.13717 D113 -3.14043 0.00000 0.00000 -0.00008 -0.00008 -3.14050 D114 0.00061 0.00000 0.00000 -0.00002 -0.00002 0.00059 D115 -0.00083 0.00000 0.00000 -0.00008 -0.00008 -0.00091 D116 3.14021 0.00000 0.00000 -0.00003 -0.00003 3.14018 D117 0.00069 0.00000 0.00000 0.00003 0.00002 0.00071 D118 3.14116 0.00000 0.00000 0.00008 0.00007 3.14124 D119 -3.14035 0.00000 0.00000 -0.00003 -0.00003 -3.14038 D120 0.00013 0.00000 0.00000 0.00002 0.00002 0.00015 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 0.00000 0.00004 0.00004 0.00076 D123 -0.00873 0.00000 0.00000 -0.00005 -0.00005 -0.00878 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000644 0.000006 NO RMS Displacement 0.000147 0.000004 NO Predicted change in Energy=-8.240899D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992878 7.927521 6.677153 2 9 0 -2.007091 10.812357 2.835705 3 9 0 2.411742 9.469353 -0.000365 4 8 0 1.073034 8.393510 4.471036 5 7 0 1.117289 11.169677 5.084468 6 7 0 2.151643 10.906450 5.914929 7 7 0 2.699935 12.550644 4.462551 8 7 0 -0.511315 7.358230 6.486243 9 7 0 3.789667 4.281896 11.978797 10 6 0 3.071532 11.759102 5.503431 11 6 0 1.464335 12.145259 4.227340 12 6 0 -0.104883 10.396196 5.145240 13 6 0 -0.064468 9.169079 4.193361 14 6 0 -1.365155 8.319473 4.372140 15 6 0 -1.373715 7.104293 3.433495 16 6 0 -1.499301 7.859312 5.800339 17 6 0 -2.209246 7.235587 8.040493 18 6 0 -0.890906 7.007124 7.765329 19 6 0 2.997818 4.744288 11.268563 20 6 0 0.109723 6.429021 8.681417 21 6 0 -0.108465 6.398340 10.064223 22 6 0 0.832717 5.843477 10.916375 23 6 0 2.017502 5.316185 10.389691 24 6 0 2.251370 5.349091 9.010630 25 6 0 1.300721 5.902783 8.167405 26 6 0 0.062413 9.652462 2.751292 27 6 0 1.187889 9.325514 1.997024 28 6 0 1.313064 9.799661 0.701409 29 6 0 0.352720 10.600261 0.105709 30 6 0 -0.775785 10.932580 0.846832 31 6 0 -0.899384 10.457771 2.141270 32 1 0 4.042567 11.816290 5.974610 33 1 0 0.795043 12.524701 3.468715 34 1 0 0.905008 7.946846 5.320411 35 1 0 -2.219790 8.957040 4.135872 36 1 0 -2.757774 7.021893 8.945679 37 1 0 -1.011698 6.825356 10.485812 38 1 0 0.658063 5.825211 11.985920 39 1 0 3.170164 4.940727 8.605573 40 1 0 1.475632 5.924589 7.098268 41 1 0 1.961241 8.705536 2.430030 42 1 0 0.485162 10.953761 -0.909542 43 1 0 -1.559160 11.555807 0.432544 44 1 0 -0.946202 11.045241 4.900592 45 1 0 -0.210323 10.061481 6.177532 46 1 0 -0.494412 6.482514 3.614463 47 1 0 -2.270209 6.502801 3.600033 48 1 0 -1.365196 7.426720 2.389923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904159 0.000000 3 F 8.727910 5.419690 0.000000 4 O 4.649273 4.244090 4.789885 0.000000 5 N 5.471901 3.866053 5.515636 2.843477 0.000000 6 N 5.993422 5.175475 6.092914 3.092425 1.352347 7 N 7.660669 5.274881 5.430932 4.464151 2.190575 8 N 2.553173 5.243545 7.421400 2.764602 4.375437 9 N 9.348846 12.643001 13.126641 8.980643 10.105192 10 C 7.268818 5.814250 5.997503 4.048092 2.083750 11 C 6.607394 3.970401 5.092303 3.779964 1.344199 12 C 4.096539 3.020851 5.802559 2.419255 1.447643 13 C 4.035626 2.883986 4.879459 1.404465 2.488577 14 C 2.848894 2.997864 5.891177 2.441316 3.846245 15 C 3.717622 3.808971 5.631571 2.953837 5.045609 16 C 1.733271 4.215137 7.178903 2.944371 4.279898 17 C 1.718006 6.318541 9.539321 4.985496 5.939780 18 C 2.539595 6.326679 8.790680 4.078173 5.342912 19 C 8.191609 11.531855 12.233498 7.951604 9.114003 20 C 3.986064 7.607029 9.482418 4.744944 6.035483 21 C 4.704303 8.679850 10.820281 6.054782 7.004719 22 C 6.078603 9.902096 11.611008 6.935620 7.903197 23 C 6.760615 10.171920 11.196316 6.737390 7.951046 24 C 6.292500 9.279627 9.909607 5.591501 7.111969 25 C 4.975481 7.966967 8.981495 4.463038 6.105597 26 C 5.265227 2.373885 3.622774 2.358778 2.976309 27 C 6.429371 3.622429 2.346927 2.646235 3.596976 28 C 7.599708 4.074826 1.344873 4.030503 4.596355 29 C 7.843497 3.614772 2.351547 4.944156 5.069205 30 C 6.923766 2.342261 3.608200 4.795817 4.647312 31 C 5.599922 1.354617 4.065357 3.685025 3.638158 32 H 8.069299 6.889048 6.623294 4.774337 3.125334 33 H 6.765832 3.344365 4.897284 4.260125 2.133212 34 H 4.127304 4.781761 5.735759 0.974259 3.238421 35 H 2.848805 2.275494 6.230731 3.357467 4.114814 36 H 2.453904 7.229310 10.618176 6.048046 6.865069 37 H 4.432349 8.683958 11.343305 6.556123 7.251222 38 H 6.777320 10.756444 12.650145 7.952474 8.740952 39 H 7.114972 9.724782 9.754272 5.780490 7.443943 40 H 4.914942 7.361323 7.989508 3.627672 5.629809 41 H 6.571656 4.511200 2.587119 2.247660 3.718910 42 H 8.877660 4.500911 2.596494 5.987578 6.031116 43 H 7.363094 2.555102 4.506525 5.765240 5.380788 44 H 4.131009 2.333127 6.146429 3.360582 2.075401 45 H 3.542037 3.867816 6.737377 2.709476 2.045835 46 H 4.208379 4.652117 5.516694 2.615818 5.169912 47 H 3.467095 4.384712 6.609385 3.938362 5.954698 48 H 4.613079 3.474664 4.914375 3.348234 5.237655 6 7 8 9 10 6 N 0.000000 7 N 2.261283 0.000000 8 N 4.472987 6.431845 0.000000 9 N 9.128983 11.227363 7.624331 0.000000 10 C 1.320054 1.359431 5.759374 9.917394 0.000000 11 C 2.203406 1.321502 5.649910 11.283826 2.088206 12 C 2.438173 3.602043 3.345552 9.962414 3.474971 13 C 3.300515 4.375999 2.955698 9.967544 4.273055 14 C 4.630390 5.868214 2.474361 10.036705 5.726697 15 C 5.748223 6.878686 3.182372 10.375386 6.761073 16 C 4.756845 6.436758 1.302944 8.885068 6.015732 17 C 6.083635 8.071652 2.305148 7.760251 7.401722 18 C 5.280703 7.384653 1.379647 6.862065 6.587746 19 C 8.206683 10.360972 6.482075 1.159855 9.080188 20 C 5.645375 7.872884 2.463312 5.387472 6.876167 21 C 6.530527 8.781611 3.726341 4.831187 7.723405 22 C 7.237937 9.493390 4.871034 3.508679 8.325076 23 C 7.161882 9.377319 5.079544 2.595300 8.154613 24 C 6.362197 8.529280 4.247540 3.509313 7.352643 25 C 5.552873 7.738075 2.868467 4.832064 6.673006 26 C 3.993240 4.276024 4.420693 11.308504 4.589880 27 C 4.333377 4.332040 5.187542 11.482297 4.665335 28 C 5.395274 4.861841 6.538596 12.796827 5.476406 29 C 6.089081 5.319350 7.208920 13.881807 6.153881 30 C 5.852873 5.269932 6.681982 13.747568 6.096630 31 C 4.873456 4.766923 5.351312 12.526196 5.363372 32 H 2.099277 2.151339 6.393271 9.637496 1.080828 33 H 3.231573 2.148720 6.124089 12.220193 3.147795 34 H 3.266008 5.015242 1.926552 8.129405 4.388693 35 H 5.106336 6.101180 3.316523 10.930784 6.141649 36 H 6.955402 8.969511 3.347914 7.718574 8.262629 37 H 6.896015 9.101364 4.065820 5.634830 8.114108 38 H 8.056469 10.295716 5.827867 3.491249 9.113647 39 H 6.623201 8.677361 4.887654 3.492347 7.491546 40 H 5.164903 7.235367 2.525442 5.645597 6.255554 41 H 4.126112 4.411538 4.937776 10.681325 4.472450 42 H 7.025155 6.026163 8.283625 14.884315 6.961616 43 H 6.651938 5.947315 7.440760 14.657275 6.870119 44 H 3.262635 3.968933 4.037012 10.875306 4.124948 45 H 2.522264 4.196033 2.737420 9.113628 3.755915 46 H 5.644905 6.909798 3.002380 9.651847 6.642781 47 H 6.656098 7.875448 3.486499 10.576304 7.732129 48 H 6.074729 6.861171 4.184930 11.331771 6.938877 11 12 13 14 15 11 C 0.000000 12 C 2.522738 0.000000 13 C 3.346049 1.553552 0.000000 14 C 4.760633 2.549265 1.563834 0.000000 15 C 5.839184 3.921306 2.560248 1.535510 0.000000 16 C 5.443051 2.968053 2.521232 1.506485 2.487524 17 C 7.220818 4.774964 4.810290 3.917156 4.683992 18 C 6.668205 4.355285 4.256290 3.668911 4.359741 19 C 10.329800 8.891901 8.889030 8.909441 9.277296 20 C 7.372188 5.318748 5.261265 4.931424 5.495204 21 C 8.340862 6.338711 6.491991 6.137575 6.787177 22 C 9.211655 7.410287 7.554038 7.334045 7.902626 23 C 9.215032 7.603637 7.587746 7.528149 7.942691 24 C 8.347885 6.779856 6.569741 6.589235 6.879420 25 C 7.383725 5.594637 5.322166 5.229849 5.568316 26 C 3.218407 2.512393 1.526212 2.538102 3.003504 27 C 3.605787 3.567757 2.533135 3.629232 3.682267 28 C 4.237559 4.702559 3.806436 4.778920 4.684878 29 C 4.539885 5.064377 4.351003 5.133763 5.126064 30 C 4.232796 4.383393 3.849048 4.427582 4.658770 31 C 3.575818 3.107871 2.562984 3.125067 3.625004 32 H 3.131845 4.461599 5.200799 6.636196 7.615530 33 H 1.080482 2.855020 3.538936 4.813167 5.838286 34 H 4.374280 2.655162 1.924572 2.488314 3.076187 35 H 4.872975 2.750059 2.166489 1.092115 2.154495 36 H 8.144803 5.732983 5.869312 4.953823 5.683888 37 H 8.579078 6.488060 6.781240 6.303515 7.067110 38 H 10.039354 8.262620 8.510433 8.263437 8.883026 39 H 8.601399 7.243064 6.914436 7.064488 7.216526 40 H 6.851211 5.129095 4.619211 4.608395 4.789681 41 H 3.912664 3.807830 2.725382 3.871142 3.833126 42 H 5.363395 6.108963 5.433857 6.185411 6.093915 43 H 4.887685 5.066471 4.698332 5.102148 5.371785 44 H 2.733861 1.090380 2.190345 2.807952 4.226845 45 H 3.309057 1.090310 2.180501 2.761824 4.198593 46 H 6.023204 4.220417 2.781655 2.169489 1.092031 47 H 6.795416 4.715382 3.510893 2.171536 1.092350 48 H 5.800600 4.242399 2.824906 2.173980 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431326 0.000000 18 C 2.226557 1.365991 0.000000 19 C 7.734916 6.613663 5.702214 0.000000 20 C 3.596568 2.537509 1.474679 4.227617 0.000000 21 C 4.716944 3.034756 2.503546 3.719586 1.400250 22 C 5.972916 4.411599 3.775452 2.453552 2.420872 23 C 6.316450 5.202714 4.266777 1.435445 2.792172 24 C 5.538476 4.939346 3.764804 2.453820 2.421009 25 C 4.155855 3.756640 2.486858 3.720139 1.399861 26 C 3.866656 6.243186 5.748670 10.259176 6.749755 27 C 4.882207 7.240984 6.555126 10.498806 7.364321 28 C 6.137869 8.534828 7.909154 11.834692 8.745843 29 C 6.585711 8.991412 8.551434 12.880150 9.539447 30 C 5.874154 8.214093 7.955380 12.694390 9.080027 31 C 4.527767 6.848287 6.598263 11.451618 7.747428 32 H 6.811780 8.020966 7.118561 8.895542 7.198385 33 H 5.697924 7.609312 7.193537 11.234976 8.049798 34 H 2.453302 4.195630 3.175848 7.072252 3.772616 35 H 2.120039 4.267268 4.329096 9.790097 5.699078 36 H 3.489726 1.079773 2.208765 6.611363 2.940047 37 H 4.822912 2.753543 2.729223 4.584732 2.161136 38 H 6.859533 5.077107 4.648613 2.675341 3.403675 39 H 6.179917 5.875692 4.633389 2.675782 3.403978 40 H 3.778623 4.023037 2.686513 4.593640 2.150935 41 H 4.904124 7.143599 6.283691 9.740927 6.905830 42 H 7.650896 10.059214 9.629273 13.898822 10.611349 43 H 6.517736 8.773130 8.654873 13.586102 9.854594 44 H 3.356428 5.095854 4.951381 9.788175 6.059629 45 H 2.579397 3.930903 3.509045 8.030150 4.423419 46 H 2.771900 4.805988 4.202632 8.590830 5.103123 47 H 2.697363 4.500930 4.416618 9.468412 5.611593 48 H 3.440357 5.716458 5.412578 10.249956 6.538630 21 22 23 24 25 21 C 0.000000 22 C 1.385590 0.000000 23 C 2.407639 1.399696 0.000000 24 C 2.789230 2.426697 1.399137 0.000000 25 C 2.414395 2.789155 2.407577 1.386123 0.000000 26 C 8.006089 9.042695 8.998378 7.905053 6.702819 27 C 8.679204 9.581522 9.338085 8.132257 7.057012 28 C 10.062405 10.964837 10.698625 9.472652 8.421811 29 C 10.818541 11.820655 11.681320 10.510817 9.378483 30 C 10.293927 11.396577 11.419830 10.343434 9.121487 31 C 8.937433 10.064510 10.147935 9.122169 7.867825 32 H 7.956770 8.390393 8.114506 7.365492 6.877183 33 H 9.047063 10.005390 10.067622 9.182761 8.135306 34 H 5.092028 5.978646 5.818558 4.709431 3.527060 35 H 6.793378 8.061470 8.385745 7.534709 6.162446 36 H 2.942583 4.261917 5.272369 5.281479 4.281297 37 H 1.084394 2.133387 3.385689 3.873389 3.401976 38 H 2.146849 1.083865 2.157575 3.408470 3.872994 39 H 3.873203 3.408581 2.157006 1.083981 2.147640 40 H 3.395687 3.872708 3.390759 2.142452 1.083569 41 H 8.239402 9.026794 8.651420 7.392848 6.419438 42 H 11.896544 12.887518 12.720181 11.530032 10.419620 43 H 11.021489 12.176310 12.282922 11.252868 9.998184 44 H 6.997041 8.149390 8.469701 7.717708 6.493505 45 H 5.341848 6.429318 6.724829 6.024367 4.851558 46 H 6.461845 7.448998 7.319409 6.159756 4.928273 47 H 6.816875 7.974441 8.117387 7.144948 5.828589 48 H 7.844221 8.946388 8.938304 7.824951 6.542843 26 27 28 29 30 26 C 0.000000 27 C 1.393740 0.000000 28 C 2.405788 1.385316 0.000000 29 C 2.825192 2.428901 1.384948 0.000000 30 C 2.442999 2.785969 2.380745 1.390404 0.000000 31 C 1.394884 2.378975 2.720521 2.394071 1.384302 32 H 5.559996 5.493118 6.270855 7.038302 7.091655 33 H 3.049787 3.543304 3.918185 3.899863 3.446247 34 H 3.196790 3.609106 4.993457 5.876967 5.634943 35 H 2.758464 4.040139 4.998660 5.055709 4.099475 36 H 7.296834 8.316173 9.604983 10.031199 9.209402 37 H 8.304761 9.118580 10.487399 11.129155 10.480214 38 H 10.014040 10.597683 11.981880 12.807565 12.337764 39 H 8.132107 8.174882 9.462233 10.593205 10.567444 40 H 5.898341 6.137734 7.480803 8.486384 8.320415 41 H 2.146026 1.081637 2.146012 3.402908 3.867499 42 H 3.908171 3.404870 2.147681 1.083161 2.162241 43 H 3.410105 3.868861 3.377279 2.162216 1.083385 44 H 2.752567 3.992808 4.928375 4.987595 4.058904 45 H 3.461329 4.469149 5.690094 6.121628 5.430923 46 H 3.332220 3.678164 4.770357 5.475839 5.248051 47 H 4.010219 4.742973 5.666671 5.989928 5.425530 48 H 2.668817 3.205936 3.956640 4.270858 3.875512 31 32 33 34 35 31 C 0.000000 32 H 6.400230 0.000000 33 H 2.984190 4.162664 0.000000 34 H 4.434807 5.024426 4.939396 0.000000 35 H 2.823845 7.125544 4.718317 3.491129 0.000000 36 H 7.845945 8.835052 8.538181 5.235846 5.212338 37 H 9.101562 8.414628 9.218812 5.622533 6.806270 38 H 10.991059 9.136944 10.837191 6.999380 8.928249 39 H 9.422643 7.413260 9.462831 4.995996 8.072212 40 H 7.124764 6.524103 7.562958 2.752437 5.623850 41 H 3.367029 5.154878 4.126125 3.169471 4.522628 42 H 3.386802 7.796835 4.661868 6.930377 6.062991 43 H 2.135588 7.884269 3.962242 6.556521 4.572161 44 H 2.821554 5.160993 2.696480 3.633631 2.562695 45 H 4.113789 4.605172 3.796828 2.539744 3.070199 46 H 4.258751 7.389427 6.179964 2.648188 3.061384 47 H 4.432713 8.586206 6.758424 3.889340 2.512560 48 H 3.076699 7.833403 5.640907 3.743276 2.473974 36 37 38 39 40 36 H 0.000000 37 H 2.336540 0.000000 38 H 4.726844 2.457380 0.000000 39 H 6.291850 4.957328 4.303453 0.000000 40 H 4.747497 4.298099 4.956555 2.472123 0.000000 41 H 8.219334 8.790283 10.065266 7.332981 5.455450 42 H 11.095116 12.212224 13.878936 11.571656 9.507819 43 H 9.719389 11.124077 13.085729 11.529276 9.238640 44 H 5.985972 7.000458 8.945627 8.242357 6.075865 45 H 4.836450 5.447567 7.241370 6.598878 4.561148 46 H 5.816838 6.899317 8.475939 6.381019 4.040947 47 H 5.392875 7.007271 8.908254 7.556002 5.157838 48 H 6.714246 8.125886 9.936879 8.086034 5.700457 41 42 43 44 45 41 H 0.000000 42 H 4.287897 0.000000 43 H 4.950477 2.518513 0.000000 44 H 4.475614 5.984549 4.538706 0.000000 45 H 4.538507 7.176801 6.087468 1.771970 0.000000 46 H 3.517802 6.435699 6.082483 4.762008 4.411239 47 H 4.911835 6.909369 6.005952 4.906956 4.852920 48 H 3.564008 5.172070 4.573654 4.424105 4.756225 46 47 48 46 H 0.000000 47 H 1.775972 0.000000 48 H 1.774623 1.771170 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319159 0.0729722 0.0655459 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4707305858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4282747948 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000081 -0.000051 0.000048 Rot= 1.000000 0.000002 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 914. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3276 3014. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 914. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 1441 984. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007956 0.000011793 -0.000000843 2 9 -0.000009071 0.000004258 0.000002263 3 9 -0.000005130 0.000002071 0.000004017 4 8 -0.000007810 0.000003229 0.000006709 5 7 -0.000004471 0.000012601 -0.000002729 6 7 0.000009699 0.000001565 -0.000006805 7 7 -0.000009983 -0.000003922 0.000003535 8 7 0.000002505 0.000008127 0.000001621 9 7 0.000002286 -0.000000591 -0.000002335 10 6 0.000013931 -0.000007824 0.000008087 11 6 -0.000001678 -0.000008072 -0.000009651 12 6 0.000001186 0.000003029 -0.000000259 13 6 0.000006527 0.000001480 0.000002746 14 6 -0.000001479 -0.000000717 0.000002694 15 6 -0.000001368 -0.000001957 -0.000002279 16 6 0.000001310 -0.000006417 -0.000002367 17 6 0.000003909 -0.000003020 -0.000002791 18 6 0.000005509 -0.000003180 -0.000000460 19 6 -0.000005816 -0.000008306 -0.000003155 20 6 0.000000809 -0.000002320 0.000000303 21 6 0.000000518 -0.000001164 -0.000007832 22 6 0.000013002 -0.000003527 0.000003073 23 6 -0.000003638 0.000002601 0.000003300 24 6 -0.000000329 0.000001399 -0.000000114 25 6 -0.000004949 -0.000000348 0.000001547 26 6 -0.000008321 -0.000005364 -0.000000255 27 6 0.000001870 -0.000000801 -0.000007068 28 6 0.000005215 0.000000963 0.000000689 29 6 -0.000008727 -0.000002212 0.000003635 30 6 0.000001057 0.000001965 -0.000007186 31 6 0.000015980 -0.000000078 0.000001032 32 1 0.000005798 -0.000000370 0.000003084 33 1 0.000000858 -0.000003056 0.000004051 34 1 -0.000003620 0.000001798 -0.000005238 35 1 0.000000665 0.000003237 0.000000551 36 1 -0.000001482 0.000001437 0.000003642 37 1 -0.000002355 0.000001985 0.000000256 38 1 0.000001588 -0.000001908 -0.000002030 39 1 -0.000000519 -0.000002907 -0.000001457 40 1 -0.000001876 -0.000000887 -0.000000036 41 1 -0.000003011 0.000000360 -0.000002572 42 1 -0.000001117 0.000000701 0.000000538 43 1 0.000000031 0.000004458 0.000000883 44 1 0.000007698 -0.000002861 0.000001515 45 1 -0.000000629 -0.000000323 0.000004749 46 1 -0.000002730 0.000000098 0.000001063 47 1 -0.000001779 0.000001098 -0.000000297 48 1 -0.000002108 0.000001880 0.000002172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015980 RMS 0.000004607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000012393 RMS 0.000003003 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 DE= 6.72D-09 DEPred=-8.24D-11 R=-8.15D+01 Trust test=-8.15D+01 RLast= 8.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00007 0.00057 0.00146 0.00321 Eigenvalues --- 0.00413 0.00501 0.00738 0.00807 0.01229 Eigenvalues --- 0.01238 0.01319 0.01556 0.01607 0.01632 Eigenvalues --- 0.01775 0.01801 0.01911 0.01970 0.02017 Eigenvalues --- 0.02106 0.02136 0.02150 0.02211 0.02270 Eigenvalues --- 0.02279 0.02480 0.02543 0.02702 0.02750 Eigenvalues --- 0.02952 0.03100 0.03495 0.03650 0.04012 Eigenvalues --- 0.04346 0.04676 0.04886 0.05017 0.05209 Eigenvalues --- 0.05299 0.05427 0.05877 0.06402 0.06448 Eigenvalues --- 0.06973 0.07298 0.08384 0.08493 0.10359 Eigenvalues --- 0.10688 0.11135 0.11836 0.12001 0.13028 Eigenvalues --- 0.13480 0.13977 0.14339 0.14412 0.14631 Eigenvalues --- 0.14889 0.15268 0.15351 0.15698 0.15874 Eigenvalues --- 0.16029 0.16670 0.16884 0.18058 0.18562 Eigenvalues --- 0.19430 0.19712 0.20164 0.20604 0.21007 Eigenvalues --- 0.21305 0.22038 0.22202 0.22377 0.22517 Eigenvalues --- 0.23236 0.24112 0.24495 0.24963 0.25066 Eigenvalues --- 0.25324 0.26742 0.27350 0.28720 0.29171 Eigenvalues --- 0.30078 0.30794 0.31419 0.31995 0.32378 Eigenvalues --- 0.33302 0.33600 0.34149 0.34329 0.34423 Eigenvalues --- 0.34855 0.35098 0.35328 0.35437 0.35497 Eigenvalues --- 0.35580 0.35634 0.35667 0.35960 0.36424 Eigenvalues --- 0.36534 0.37094 0.37489 0.38178 0.39291 Eigenvalues --- 0.40048 0.40511 0.41930 0.42348 0.43078 Eigenvalues --- 0.43567 0.44386 0.45213 0.45399 0.45973 Eigenvalues --- 0.47664 0.48407 0.48449 0.49413 0.50108 Eigenvalues --- 0.50542 0.50807 0.51675 0.54578 0.57872 Eigenvalues --- 0.58967 0.62068 1.23720 Eigenvalue 1 is 7.72D-10 Eigenvector: D7 D5 D6 D76 D75 1 -0.30661 -0.29573 -0.26988 0.22548 0.18143 D67 D13 D17 D18 D68 1 0.17985 0.17754 -0.17349 -0.15514 0.15105 Eigenvalue 2 is 7.41D-05 Eigenvector: D59 D62 D56 D57 D60 1 0.20658 0.20442 0.20004 0.19964 0.19749 D91 D54 D76 D58 D61 1 -0.19675 0.19310 0.18633 0.18486 0.18270 En-DIIS/RFO-DIIS IScMMF= 0 using points: 266 265 264 263 262 RFO step: Lambda=-4.26543408D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00538 0.41714 0.26606 0.15167 0.15976 Iteration 1 RMS(Cart)= 0.00015051 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27541 0.00000 0.00001 0.00000 0.00001 3.27542 R2 3.24656 0.00001 0.00002 0.00000 0.00003 3.24659 R3 2.55985 0.00001 0.00003 0.00000 0.00003 2.55988 R4 2.54144 -0.00001 -0.00001 0.00000 -0.00002 2.54143 R5 2.65405 -0.00001 -0.00002 0.00000 -0.00003 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84108 R7 2.55556 0.00001 0.00001 0.00000 0.00001 2.55558 R8 2.54017 -0.00001 -0.00002 0.00000 -0.00001 2.54015 R9 2.73565 0.00000 0.00000 0.00000 0.00000 2.73565 R10 2.49454 0.00000 0.00000 0.00000 -0.00001 2.49453 R11 2.56895 0.00001 0.00002 0.00000 0.00002 2.56897 R12 2.49728 0.00000 -0.00001 0.00000 -0.00001 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04247 0.00001 0.00001 0.00000 0.00001 2.04248 R17 2.04181 0.00000 -0.00001 0.00000 -0.00001 2.04181 R18 2.93579 0.00000 0.00001 0.00001 0.00001 2.93580 R19 2.06052 -0.00001 -0.00002 0.00000 -0.00001 2.06051 R20 2.06039 0.00000 0.00001 0.00000 0.00001 2.06040 R21 2.95522 0.00000 0.00001 0.00000 0.00001 2.95522 R22 2.88412 0.00001 0.00001 0.00000 0.00001 2.88413 R23 2.90169 0.00000 0.00001 0.00000 0.00001 2.90170 R24 2.84684 0.00000 -0.00001 0.00000 -0.00001 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00001 0.00000 0.00001 2.04048 R31 2.78674 0.00000 0.00000 0.00001 0.00001 2.78675 R32 2.71260 0.00000 0.00000 0.00000 -0.00001 2.71259 R33 2.64609 0.00000 -0.00001 0.00000 -0.00001 2.64608 R34 2.64535 -0.00001 -0.00001 0.00000 -0.00001 2.64534 R35 2.61839 0.00001 0.00002 0.00000 0.00002 2.61840 R36 2.04921 0.00000 0.00001 0.00000 0.00001 2.04922 R37 2.64504 -0.00001 -0.00002 0.00000 -0.00002 2.64502 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63379 0.00000 0.00001 0.00000 0.00001 2.63380 R44 2.63595 0.00000 -0.00001 0.00000 -0.00001 2.63594 R45 2.61787 0.00000 -0.00001 0.00000 -0.00001 2.61786 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61717 0.00000 0.00001 0.00000 0.00001 2.61718 R48 2.62748 -0.00001 -0.00002 0.00000 -0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61595 0.00000 0.00001 0.00000 0.00001 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 -0.00001 -0.00002 0.00000 -0.00002 1.56332 A2 1.86069 -0.00001 -0.00002 0.00000 -0.00002 1.86067 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11292 0.00001 0.00002 0.00000 0.00002 2.11294 A5 2.25560 -0.00001 -0.00003 0.00000 -0.00002 2.25558 A6 1.78835 0.00001 0.00001 0.00000 0.00001 1.78836 A7 1.78569 0.00001 0.00002 0.00000 0.00002 1.78571 A8 1.95767 0.00000 0.00000 0.00000 0.00001 1.95768 A9 2.00898 -0.00001 -0.00003 0.00000 -0.00003 2.00895 A10 2.12275 0.00001 0.00002 0.00000 0.00002 2.12276 A11 2.15144 0.00001 0.00001 0.00000 0.00001 2.15145 A12 1.92895 0.00000 -0.00001 0.00000 -0.00001 1.92894 A13 2.14439 0.00000 -0.00002 0.00000 -0.00002 2.14437 A14 2.20982 0.00001 0.00003 0.00000 0.00003 2.20985 A15 1.95449 0.00000 0.00000 0.00001 0.00001 1.95450 A16 1.90070 0.00000 -0.00001 0.00000 -0.00001 1.90068 A17 1.86024 0.00000 0.00001 0.00000 0.00001 1.86024 A18 1.93133 0.00000 -0.00001 -0.00001 -0.00001 1.93131 A19 1.91786 0.00000 0.00002 0.00000 0.00001 1.91787 A20 1.89711 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91359 0.00000 -0.00003 0.00001 -0.00002 1.91356 A22 1.92946 0.00000 -0.00001 0.00000 -0.00001 1.92944 A23 1.86960 0.00000 0.00003 0.00000 0.00003 1.86962 A24 1.91500 0.00000 0.00002 0.00000 0.00002 1.91502 A25 1.90808 0.00000 0.00001 -0.00001 0.00000 1.90808 A26 1.92755 0.00000 -0.00001 0.00000 -0.00001 1.92754 A27 1.94411 0.00000 0.00000 0.00001 0.00001 1.94412 A28 1.92665 -0.00001 -0.00001 -0.00001 -0.00002 1.92663 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88489 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00001 0.00001 0.00002 1.90224 A32 1.88992 0.00000 0.00002 0.00000 0.00002 1.88994 A33 1.92283 0.00000 0.00000 -0.00001 0.00000 1.92283 A34 1.92532 0.00000 0.00000 0.00000 0.00001 1.92533 A35 1.92878 0.00000 -0.00001 0.00000 -0.00001 1.92876 A36 1.89868 0.00000 -0.00001 0.00000 -0.00001 1.89868 A37 1.89665 0.00000 0.00001 0.00000 0.00001 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89084 A39 1.98476 0.00000 0.00001 0.00000 0.00001 1.98477 A40 2.14635 0.00000 0.00001 0.00000 0.00001 2.14635 A41 2.15199 0.00000 -0.00002 0.00000 -0.00002 2.15197 A42 1.92594 0.00000 0.00001 0.00000 0.00002 1.92595 A43 2.10975 0.00000 -0.00001 0.00000 -0.00001 2.10974 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99296 0.00000 -0.00001 0.00000 -0.00001 1.99294 A46 2.08175 0.00000 0.00001 0.00000 0.00001 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00001 2.20844 A48 2.11336 0.00000 0.00001 0.00000 0.00001 2.11337 A49 2.09044 0.00000 -0.00001 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07938 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 -0.00001 0.00000 -0.00001 2.10028 A53 2.07644 0.00000 0.00001 0.00000 0.00001 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09922 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09183 0.00000 0.00002 0.00001 0.00002 2.09186 A58 2.09289 0.00000 -0.00002 -0.00001 -0.00002 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0.00000 -0.00008 -0.00001 -0.00009 -0.02885 D49 -3.13855 0.00000 0.00004 -0.00001 0.00003 -3.13853 D50 2.04351 0.00000 -0.00010 -0.00001 -0.00011 2.04340 D51 -1.06629 0.00000 0.00002 -0.00001 0.00001 -1.06627 D52 -2.13100 0.00000 -0.00008 -0.00001 -0.00009 -2.13108 D53 1.04240 0.00000 0.00004 -0.00001 0.00003 1.04243 D54 1.00686 0.00000 0.00015 0.00001 0.00016 1.00702 D55 3.10334 0.00000 0.00015 0.00001 0.00016 3.10350 D56 -1.08931 0.00000 0.00014 0.00001 0.00015 -1.08916 D57 -1.13175 0.00000 0.00017 0.00002 0.00018 -1.13157 D58 0.96474 0.00000 0.00016 0.00002 0.00018 0.96491 D59 3.05527 0.00000 0.00016 0.00002 0.00018 3.05545 D60 3.08483 0.00000 0.00014 0.00002 0.00016 3.08499 D61 -1.10187 0.00000 0.00014 0.00002 0.00015 -1.10172 D62 0.98866 0.00000 0.00013 0.00002 0.00015 0.98881 D63 2.36979 0.00000 -0.00010 -0.00001 -0.00012 2.36968 D64 -0.78747 0.00000 -0.00002 -0.00001 -0.00002 -0.78749 D65 -1.76446 0.00000 -0.00011 -0.00001 -0.00012 -1.76458 D66 1.36147 0.00000 -0.00002 -0.00001 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D85 0.00729 0.00000 -0.00002 0.00000 -0.00001 0.00728 D86 3.13918 0.00000 0.00002 0.00000 0.00002 3.13921 D87 -3.11601 0.00000 -0.00001 0.00000 0.00000 -3.11601 D88 0.01588 0.00000 0.00003 0.00000 0.00003 0.01591 D89 3.13793 0.00000 0.00006 0.00001 0.00007 3.13800 D90 0.00038 0.00000 0.00003 0.00000 0.00004 0.00042 D91 0.00602 0.00000 0.00003 0.00001 0.00003 0.00605 D92 -3.13153 0.00000 0.00000 0.00001 0.00000 -3.13153 D93 -3.14154 0.00000 -0.00006 -0.00001 -0.00007 3.14158 D94 0.00318 0.00000 -0.00003 -0.00001 -0.00003 0.00314 D95 -0.00399 0.00000 -0.00003 -0.00001 -0.00004 -0.00403 D96 3.14073 0.00000 0.00000 -0.00001 -0.00001 3.14072 D97 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 D98 -3.13509 0.00000 0.00001 0.00001 0.00001 -3.13508 D99 3.13843 0.00000 -0.00002 0.00000 -0.00002 3.13841 D100 0.00336 0.00000 -0.00002 0.00000 -0.00002 0.00335 D101 -3.10975 0.00000 0.00012 0.00000 0.00011 -3.10964 D102 0.02710 0.00000 0.00008 -0.00001 0.00007 0.02718 D103 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13860 0.00000 -0.00003 -0.00001 -0.00004 3.13856 D105 -0.02206 0.00000 -0.00011 0.00000 -0.00010 -0.02217 D106 3.10876 0.00000 -0.00006 0.00000 -0.00006 3.10870 D107 -3.13281 0.00000 0.00001 0.00000 0.00001 -3.13279 D108 -0.00199 0.00000 0.00005 0.00000 0.00006 -0.00193 D109 3.13924 0.00000 -0.00006 0.00000 -0.00006 3.13918 D110 -0.00035 0.00000 -0.00007 0.00000 -0.00007 -0.00042 D111 0.00243 0.00000 -0.00003 0.00001 -0.00002 0.00240 D112 -3.13717 0.00000 -0.00004 0.00001 -0.00003 -3.13720 D113 -3.14050 0.00000 0.00008 0.00000 0.00007 -3.14043 D114 0.00059 0.00000 0.00002 0.00000 0.00002 0.00061 D115 -0.00091 0.00000 0.00008 0.00000 0.00008 -0.00084 D116 3.14018 0.00000 0.00003 0.00000 0.00003 3.14021 D117 0.00071 0.00000 -0.00003 0.00000 -0.00002 0.00069 D118 3.14124 0.00000 -0.00008 0.00001 -0.00007 3.14116 D119 -3.14038 0.00000 0.00003 0.00000 0.00003 -3.14035 D120 0.00015 0.00000 -0.00002 0.00000 -0.00002 0.00013 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00076 0.00000 -0.00004 0.00000 -0.00005 0.00071 D123 -0.00878 0.00000 0.00005 0.00000 0.00005 -0.00873 D124 -3.13979 0.00000 0.00001 -0.00001 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000641 0.000006 NO RMS Displacement 0.000151 0.000004 NO Predicted change in Energy=-6.603285D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927631 6.677158 2 9 0 -2.007194 10.812282 2.835658 3 9 0 2.411859 9.469692 -0.000256 4 8 0 1.072963 8.393433 4.471008 5 7 0 1.117295 11.169545 5.084529 6 7 0 2.151576 10.906371 5.915107 7 7 0 2.700012 12.550417 4.462638 8 7 0 -0.511363 7.358195 6.486191 9 7 0 3.789807 4.282030 11.978674 10 6 0 3.071520 11.758972 5.503636 11 6 0 1.464449 12.145002 4.227314 12 6 0 -0.104906 10.396107 5.145240 13 6 0 -0.064519 9.169006 4.193330 14 6 0 -1.365205 8.319388 4.372087 15 6 0 -1.373733 7.104175 3.433474 16 6 0 -1.499357 7.859266 5.800291 17 6 0 -2.209253 7.235654 8.040482 18 6 0 -0.890928 7.007124 7.765295 19 6 0 2.997881 4.744384 11.268502 20 6 0 0.109716 6.429047 8.681388 21 6 0 -0.108388 6.398511 10.064206 22 6 0 0.832831 5.843699 10.916366 23 6 0 2.017550 5.316304 10.389666 24 6 0 2.251347 5.349089 9.010590 25 6 0 1.300667 5.902728 8.167364 26 6 0 0.062347 9.652418 2.751264 27 6 0 1.187872 9.325574 1.997014 28 6 0 1.313105 9.799846 0.701456 29 6 0 0.352733 10.600417 0.105754 30 6 0 -0.775809 10.932651 0.846844 31 6 0 -0.899427 10.457761 2.141258 32 1 0 4.042493 11.816240 5.974946 33 1 0 0.795213 12.524373 3.468608 34 1 0 0.904877 7.946720 5.320344 35 1 0 -2.219830 8.956957 4.135785 36 1 0 -2.757763 7.022028 8.945700 37 1 0 -1.011586 6.825615 10.485797 38 1 0 0.658233 5.825529 11.985919 39 1 0 3.170101 4.940645 8.605522 40 1 0 1.475515 5.924429 7.098216 41 1 0 1.961235 8.705605 2.430005 42 1 0 0.485217 10.953995 -0.909465 43 1 0 -1.559177 11.555904 0.432577 44 1 0 -0.946176 11.045191 4.900563 45 1 0 -0.210413 10.061386 6.177527 46 1 0 -0.494516 6.482323 3.614598 47 1 0 -2.270304 6.502765 3.599890 48 1 0 -1.365026 7.426582 2.389899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904075 0.000000 3 F 8.727959 5.419685 0.000000 4 O 4.649230 4.244122 4.789904 0.000000 5 N 5.471764 3.866198 5.515473 2.843444 0.000000 6 N 5.993270 5.175637 6.092891 3.092521 1.352352 7 N 7.660518 5.275033 5.430592 4.464064 2.190559 8 N 2.553188 5.243531 7.421431 2.764556 4.375337 9 N 9.348885 12.642948 13.126513 8.980530 10.104920 10 C 7.268669 5.814436 5.997398 4.048135 2.083764 11 C 6.607264 3.970536 5.091878 3.779803 1.344191 12 C 4.096422 3.020939 5.802455 2.419229 1.447642 13 C 4.035573 2.884028 4.879449 1.404451 2.488589 14 C 2.848900 2.997879 5.891247 2.441297 3.846267 15 C 3.717698 3.809030 5.631774 2.953809 5.045635 16 C 1.733278 4.215121 7.178957 2.944343 4.279851 17 C 1.718020 6.318487 9.539343 4.985432 5.939619 18 C 2.539622 6.326657 8.790701 4.078118 5.342772 19 C 8.191642 11.531826 12.233433 7.951527 9.113771 20 C 3.986093 7.607011 9.482422 4.744887 6.035307 21 C 4.704331 8.679789 10.820222 6.054681 7.004445 22 C 6.078643 9.902040 11.610935 6.935521 7.902903 23 C 6.760650 10.171891 11.196276 6.737319 7.950809 24 C 6.292531 9.279624 9.909616 5.591459 7.111803 25 C 4.975510 7.966979 8.981537 4.463016 6.105478 26 C 5.265177 2.373901 3.622769 2.358794 2.976360 27 C 6.429376 3.622441 2.346913 2.646269 3.596939 28 C 7.599731 4.074829 1.344865 4.030532 4.596275 29 C 7.843495 3.614765 2.351547 4.944184 5.069188 30 C 6.923742 2.342260 3.608193 4.795848 4.647358 31 C 5.599874 1.354631 4.065339 3.685039 3.638221 32 H 8.069150 6.889250 6.623315 4.774467 3.125354 33 H 6.765696 3.344453 4.896697 4.259884 2.133189 34 H 4.127227 4.781764 5.735785 0.974257 3.238416 35 H 2.848813 2.275472 6.230752 3.357442 4.114859 36 H 2.453913 7.229245 10.618200 6.047981 6.864882 37 H 4.432358 8.683857 11.343211 6.555996 7.250901 38 H 6.777358 10.756369 12.650041 7.952359 8.740619 39 H 7.115006 9.724805 9.754313 5.780479 7.443830 40 H 4.914964 7.361370 7.989615 3.627706 5.629787 41 H 6.571685 4.511216 2.587095 2.247704 3.718835 42 H 8.877671 4.500905 2.596491 5.987605 6.031082 43 H 7.363065 2.555092 4.506524 5.765268 5.380840 44 H 4.130928 2.333203 6.146269 3.360545 2.075384 45 H 3.541863 3.867862 6.737316 2.709488 2.045842 46 H 4.208341 4.652256 5.517115 2.615869 5.169979 47 H 3.467271 4.384656 6.609566 3.938389 5.954730 48 H 4.613200 3.474773 4.914469 3.348076 5.237626 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.472911 6.431708 0.000000 9 N 9.128666 11.226961 7.624318 0.000000 10 C 1.320051 1.359441 5.759280 9.916991 0.000000 11 C 2.203405 1.321498 5.649768 11.283492 2.088228 12 C 2.438191 3.602022 3.345485 9.962256 3.474986 13 C 3.300610 4.375968 2.955658 9.967444 4.273121 14 C 4.630458 5.868202 2.474343 10.036662 5.726750 15 C 5.748304 6.878671 3.182340 10.375311 6.761137 16 C 4.756820 6.436684 1.302944 8.885060 6.015698 17 C 6.083437 8.071465 2.305139 7.760281 7.401524 18 C 5.280544 7.384476 1.379647 6.862068 6.587575 19 C 8.206410 10.360630 6.482075 1.159855 9.079843 20 C 5.645169 7.872652 2.463320 5.387471 6.875936 21 C 6.530181 8.781265 3.726336 4.831212 7.723028 22 C 7.237564 9.492999 4.871038 3.508706 8.324652 23 C 7.161598 9.376982 5.079551 2.595297 8.154269 24 C 6.362025 8.529026 4.247548 3.509273 7.352415 25 C 5.552761 7.737889 2.868481 4.832034 6.672853 26 C 3.993392 4.276035 4.420666 11.308409 4.590016 27 C 4.333486 4.331915 5.187552 11.482201 4.665400 28 C 5.395330 4.861650 6.538616 12.796717 5.476415 29 C 6.089173 5.319273 7.208928 13.881704 6.153957 30 C 5.852996 5.269959 6.681983 13.747482 6.096758 31 C 4.873582 4.766967 5.351294 12.526105 5.363502 32 H 2.099288 2.151359 6.393210 9.637059 1.080833 33 H 3.231564 2.148729 6.123915 12.219862 3.147817 34 H 3.266120 5.015196 1.926473 8.129337 4.388759 35 H 5.106407 6.101199 3.316520 10.930763 6.141717 36 H 6.955158 8.969294 3.347911 7.718626 8.262383 37 H 6.895606 9.100976 4.065799 5.634881 8.113674 38 H 8.056041 10.295277 5.827867 3.491303 9.113160 39 H 6.623113 8.677160 4.887667 3.492271 7.491395 40 H 5.164936 7.235287 2.525459 5.645555 6.255542 41 H 4.126201 4.411345 4.937803 10.681234 4.472470 42 H 7.025226 6.026058 8.283639 14.884205 6.961668 43 H 6.652046 5.947365 7.440761 14.657191 6.870243 44 H 3.262612 3.968900 4.036982 10.875180 4.124931 45 H 2.522271 4.196033 2.737350 9.113507 3.755930 46 H 5.645029 6.909844 3.002246 9.651657 6.642898 47 H 6.656200 7.875434 3.486598 10.576419 7.732208 48 H 6.074744 6.861084 4.184856 11.331598 6.938869 11 12 13 14 15 11 C 0.000000 12 C 2.522716 0.000000 13 C 3.345960 1.553558 0.000000 14 C 4.760590 2.549290 1.563837 0.000000 15 C 5.839125 3.921336 2.560263 1.535516 0.000000 16 C 5.442970 2.968020 2.521210 1.506478 2.487522 17 C 7.220667 4.774847 4.810230 3.917145 4.684005 18 C 6.668050 4.355195 4.256244 3.668901 4.359724 19 C 10.329515 8.891771 8.888961 8.909417 9.277246 20 C 7.371989 5.318644 5.261216 4.931416 5.495181 21 C 8.340580 6.338534 6.491899 6.137555 6.787169 22 C 9.211340 7.410106 7.553947 7.334030 7.902620 23 C 9.214750 7.603500 7.587680 7.528134 7.942662 24 C 8.347656 6.779768 6.569702 6.589221 6.879371 25 C 7.383550 5.594580 5.322147 5.229843 5.568268 26 C 3.218321 2.512404 1.526217 2.538097 3.003544 27 C 3.605539 3.567723 2.533141 3.629268 3.682370 28 C 4.237255 4.702499 3.806441 4.778977 4.685046 29 C 4.539704 5.064346 4.351013 5.133809 5.126218 30 C 4.232745 4.383401 3.849071 4.427625 4.658905 31 C 3.575796 3.107889 2.562999 3.125089 3.625097 32 H 3.131870 4.461626 5.200918 6.636288 7.615650 33 H 1.080478 2.854965 3.538764 4.813062 5.838159 34 H 4.374175 2.655150 1.924545 2.488242 3.076073 35 H 4.872978 2.750101 2.166481 1.092115 2.154512 36 H 8.144636 5.732848 5.869250 4.953817 5.683918 37 H 8.578767 6.487837 6.781118 6.303481 7.067108 38 H 10.039007 8.262412 8.510326 8.263418 8.883025 39 H 8.601204 7.243017 6.914423 7.064481 7.216466 40 H 6.851112 5.129109 4.619237 4.608395 4.789608 41 H 3.912360 3.807787 2.725387 3.871182 3.833215 42 H 5.363198 6.108923 5.433868 6.185467 6.094089 43 H 4.887677 5.066481 4.698357 5.102195 5.371933 44 H 2.733854 1.090372 2.190335 2.808002 4.226909 45 H 3.309071 1.090315 2.180520 2.761832 4.198599 46 H 6.023196 4.220470 2.781743 2.169493 1.092030 47 H 6.795357 4.715418 3.510911 2.171546 1.092350 48 H 5.800475 4.242392 2.824841 2.173976 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226560 1.365992 0.000000 19 C 7.734919 6.613681 5.702218 0.000000 20 C 3.596576 2.537517 1.474682 4.227617 0.000000 21 C 4.716945 3.034781 2.503552 3.719593 1.400246 22 C 5.972925 4.411635 3.775467 2.453555 2.420879 23 C 6.316458 5.202733 4.266783 1.435442 2.792175 24 C 5.538482 4.939351 3.764801 2.453803 2.421005 25 C 4.155865 3.756638 2.486853 3.720128 1.399856 26 C 3.866637 6.243136 5.748636 10.259118 6.749721 27 C 4.882231 7.240976 6.555127 10.498758 7.364316 28 C 6.137907 8.534834 7.909164 11.834637 8.745841 29 C 6.585734 8.991402 8.551433 12.880096 9.539438 30 C 5.874168 8.214072 7.955374 12.694343 9.080016 31 C 4.527760 6.848245 6.598239 11.451562 7.747400 32 H 6.811772 8.020756 7.118397 8.895172 7.198153 33 H 5.697808 7.609165 7.193373 11.234692 8.049595 34 H 2.453230 4.195542 3.175774 7.072213 3.772563 35 H 2.120044 4.267278 4.329108 9.790094 5.699090 36 H 3.489721 1.079777 2.208767 6.611392 2.940055 37 H 4.822896 2.753562 2.729219 4.584754 2.161129 38 H 6.859539 5.077145 4.648627 2.675353 3.403679 39 H 6.179928 5.875695 4.633387 2.675750 3.403976 40 H 3.778633 4.023020 2.686499 4.593625 2.150925 41 H 4.904163 7.143611 6.283708 9.740890 6.905840 42 H 7.650928 10.059214 9.629279 13.898764 10.611344 43 H 6.517750 8.773106 8.654866 13.586054 9.854581 44 H 3.356432 5.095785 4.951336 9.788074 6.059565 45 H 2.579344 3.930741 3.508934 8.030048 4.423312 46 H 2.771811 4.805859 4.202481 8.590665 5.102970 47 H 2.697447 4.501079 4.416747 9.468542 5.611733 48 H 3.440353 5.716490 5.412540 10.249816 6.538560 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407635 1.399685 0.000000 24 C 2.789219 2.426687 1.399138 0.000000 25 C 2.414383 2.789152 2.407579 1.386123 0.000000 26 C 8.006010 9.042615 8.998327 7.905032 6.702817 27 C 8.679147 9.581459 9.338052 8.132260 7.057041 28 C 10.062346 10.964768 10.698588 9.472657 8.421845 29 C 10.818476 11.820584 11.681280 10.510817 9.378509 30 C 10.293864 11.396510 11.419792 10.343432 9.121508 31 C 8.937357 10.064433 10.147885 9.122150 7.867827 32 H 7.956359 8.389923 8.114142 7.365282 6.877058 33 H 9.046800 10.005094 10.067343 9.182515 8.135108 34 H 5.091943 5.978574 5.818518 4.709414 3.527050 35 H 6.793380 8.061476 8.385748 7.534710 6.162455 36 H 2.942620 4.261965 5.272394 5.281488 4.281296 37 H 1.084400 2.133406 3.385694 3.873383 3.401965 38 H 2.146857 1.083862 2.157562 3.408459 3.872989 39 H 3.873193 3.408569 2.157003 1.083981 2.147643 40 H 3.395674 3.872703 3.390761 2.142453 1.083568 41 H 8.239360 9.026745 8.651400 7.392865 6.419483 42 H 11.896481 12.887445 12.720140 11.530034 10.419650 43 H 11.021424 12.176241 12.282883 11.252865 9.998203 44 H 6.996909 8.149250 8.469597 7.717646 6.493476 45 H 5.341660 6.429139 6.724710 6.024305 4.851521 46 H 6.461700 7.448860 7.319264 6.159603 4.928113 47 H 6.817047 7.974625 8.117539 7.145066 5.828697 48 H 7.844173 8.946325 8.938196 7.824811 6.542718 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405793 1.385311 0.000000 29 C 2.825199 2.428898 1.384951 0.000000 30 C 2.443014 2.785971 2.380745 1.390397 0.000000 31 C 1.394881 2.378965 2.720511 2.394062 1.384308 32 H 5.560199 5.493289 6.270972 7.038464 7.091840 33 H 3.049557 3.542893 3.917702 3.899511 3.446061 34 H 3.196786 3.609134 4.993481 5.876982 5.634953 35 H 2.758422 4.040130 4.998670 5.055708 4.099475 36 H 7.296781 8.316165 9.604988 10.031186 9.209374 37 H 8.304647 9.118490 10.487305 11.129052 10.480113 38 H 10.013941 10.597597 11.981784 12.807467 12.337673 39 H 8.132115 8.174914 9.462269 10.593236 10.567471 40 H 5.898385 6.137817 7.480894 8.486462 8.320481 41 H 2.146028 1.081634 2.146000 3.402901 3.867499 42 H 3.908178 3.404864 2.147679 1.083162 2.162236 43 H 3.410119 3.868866 3.377283 2.162215 1.083387 44 H 2.752530 3.992724 4.928258 4.987503 4.058858 45 H 3.461349 4.469152 5.690067 6.121611 5.430927 46 H 3.332408 3.678462 4.770728 5.476177 5.248334 47 H 4.010204 4.743042 5.666788 5.989997 5.425557 48 H 2.668769 3.205904 3.956718 4.270978 3.875658 31 32 33 34 35 31 C 0.000000 32 H 6.400406 0.000000 33 H 2.984049 4.162692 0.000000 34 H 4.434798 5.024572 4.939216 0.000000 35 H 2.823829 7.125636 4.718269 3.491068 0.000000 36 H 7.845897 8.834779 8.538030 5.235761 5.212351 37 H 9.101451 8.414145 9.218531 5.622421 6.806257 38 H 10.990961 9.136390 10.836874 6.999298 8.928253 39 H 9.422651 7.413151 9.462606 4.996011 8.072216 40 H 7.124808 6.524151 7.562812 2.752475 5.623860 41 H 3.367019 5.155025 4.125687 3.169520 4.522628 42 H 3.386798 7.796973 4.661514 6.930393 6.063001 43 H 2.135599 7.884437 3.962143 6.556527 4.572170 44 H 2.821528 5.160972 2.696462 3.633613 2.562772 45 H 4.113797 4.605188 3.796818 2.539773 3.070217 46 H 4.258966 7.389612 6.179893 2.648080 3.061398 47 H 4.432708 8.586344 6.758283 3.889311 2.512526 48 H 3.076793 7.833449 5.640720 3.743062 2.474036 36 37 38 39 40 36 H 0.000000 37 H 2.336581 0.000000 38 H 4.726899 2.457403 0.000000 39 H 6.291856 4.957323 4.303439 0.000000 40 H 4.747480 4.298083 4.956548 2.472130 0.000000 41 H 8.219346 8.790212 10.065195 7.333028 5.455553 42 H 11.095114 12.212123 13.878834 11.571688 9.507901 43 H 9.719357 11.123972 13.085634 11.529301 9.238703 44 H 5.985885 7.000282 8.945461 8.242327 6.075893 45 H 4.836266 5.447319 7.241163 6.598865 4.561188 46 H 5.816719 6.899174 8.475803 6.380871 4.040775 47 H 5.393045 7.007448 8.908449 7.556096 5.157899 48 H 6.714305 8.125863 9.936827 8.085866 5.700297 41 42 43 44 45 41 H 0.000000 42 H 4.287884 0.000000 43 H 4.950478 2.518515 0.000000 44 H 4.475529 5.984449 4.538667 0.000000 45 H 4.538515 7.176776 6.087463 1.771965 0.000000 46 H 3.518090 6.436060 6.082762 4.762087 4.411238 47 H 4.911930 6.909459 6.005979 4.907005 4.852953 48 H 3.563920 5.172219 4.573851 4.424161 4.756202 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319166 0.0729740 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4789722682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4365161682 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000065 0.000054 -0.000052 Rot= 1.000000 -0.000002 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1282 226. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2430 614. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001269 0.000001418 0.000001940 2 9 0.000000475 0.000001720 0.000001190 3 9 -0.000001773 -0.000000340 -0.000000666 4 8 0.000000386 0.000000153 0.000000861 5 7 0.000001428 -0.000000864 -0.000002100 6 7 0.000002531 -0.000002317 -0.000000505 7 7 0.000002918 -0.000002798 -0.000000292 8 7 -0.000000049 -0.000000206 -0.000000388 9 7 0.000000110 -0.000003431 -0.000001219 10 6 0.000002371 0.000000272 -0.000000273 11 6 -0.000000513 0.000000211 0.000000808 12 6 -0.000001000 0.000000041 -0.000000099 13 6 0.000000573 0.000001800 -0.000000106 14 6 -0.000001158 0.000001964 0.000002344 15 6 -0.000001497 0.000002610 0.000000443 16 6 -0.000001352 0.000000586 0.000001302 17 6 -0.000000193 0.000000696 0.000000545 18 6 0.000000818 0.000001228 0.000001080 19 6 0.000000071 -0.000002080 -0.000001819 20 6 -0.000000850 0.000000515 -0.000000755 21 6 -0.000000433 0.000000373 -0.000001098 22 6 0.000000776 -0.000001442 0.000000484 23 6 -0.000000318 -0.000001627 -0.000001797 24 6 -0.000001021 -0.000001470 -0.000002364 25 6 -0.000000446 -0.000001509 -0.000000481 26 6 0.000000038 0.000000047 0.000000813 27 6 -0.000000565 0.000000493 -0.000001674 28 6 -0.000001587 0.000000466 0.000000333 29 6 -0.000001205 0.000000330 0.000000815 30 6 0.000000829 0.000001181 0.000000157 31 6 0.000000129 0.000001161 0.000000070 32 1 0.000003087 -0.000002488 -0.000000666 33 1 0.000002265 -0.000000697 0.000000421 34 1 -0.000000479 -0.000000096 -0.000001377 35 1 -0.000000399 0.000001338 0.000000593 36 1 0.000000007 0.000001344 0.000001507 37 1 0.000000951 -0.000000124 0.000000489 38 1 0.000000659 -0.000001152 -0.000000470 39 1 -0.000001049 -0.000002343 -0.000001869 40 1 -0.000000778 -0.000000901 -0.000000877 41 1 -0.000001325 -0.000000898 -0.000000493 42 1 -0.000001377 0.000000853 0.000000537 43 1 0.000000109 0.000001926 0.000001311 44 1 0.000002025 0.000000495 0.000001254 45 1 0.000001106 0.000000149 0.000001125 46 1 -0.000001601 0.000000180 -0.000000192 47 1 -0.000002014 0.000001931 0.000000797 48 1 -0.000001948 0.000001301 0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003431 RMS 0.000001266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002597 RMS 0.000000492 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 DE= -6.51D-09 DEPred=-6.60D-09 R= 9.86D-01 Trust test= 9.86D-01 RLast= 8.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00018 0.00270 0.00366 0.00416 Eigenvalues --- 0.00463 0.00494 0.00814 0.01012 0.01118 Eigenvalues --- 0.01241 0.01337 0.01623 0.01682 0.01695 Eigenvalues --- 0.01813 0.01859 0.01873 0.01935 0.02022 Eigenvalues --- 0.02078 0.02130 0.02180 0.02264 0.02297 Eigenvalues --- 0.02344 0.02375 0.02518 0.02599 0.02705 Eigenvalues --- 0.02981 0.03283 0.03551 0.04035 0.04311 Eigenvalues --- 0.04652 0.04723 0.04846 0.05098 0.05134 Eigenvalues --- 0.05311 0.05616 0.05727 0.06484 0.06734 Eigenvalues --- 0.07215 0.07555 0.08043 0.08388 0.10401 Eigenvalues --- 0.11088 0.11427 0.11661 0.12529 0.13314 Eigenvalues --- 0.13413 0.13913 0.14238 0.14460 0.14662 Eigenvalues --- 0.14840 0.15442 0.15592 0.15686 0.16004 Eigenvalues --- 0.16077 0.16523 0.17184 0.18553 0.18607 Eigenvalues --- 0.19293 0.19438 0.19914 0.20634 0.20852 Eigenvalues --- 0.21204 0.22026 0.22200 0.22534 0.22706 Eigenvalues --- 0.23361 0.23775 0.24424 0.24645 0.25182 Eigenvalues --- 0.25260 0.27537 0.27771 0.28764 0.29159 Eigenvalues --- 0.29821 0.30567 0.31596 0.31999 0.32878 Eigenvalues --- 0.32943 0.33647 0.34355 0.34607 0.34763 Eigenvalues --- 0.34825 0.35110 0.35142 0.35453 0.35534 Eigenvalues --- 0.35637 0.35701 0.35782 0.36376 0.36693 Eigenvalues --- 0.37084 0.37202 0.37636 0.38245 0.38814 Eigenvalues --- 0.39783 0.41028 0.41343 0.42239 0.42619 Eigenvalues --- 0.43165 0.44668 0.44941 0.45184 0.45635 Eigenvalues --- 0.46090 0.47615 0.48406 0.49095 0.49407 Eigenvalues --- 0.50026 0.50906 0.51601 0.53543 0.57448 Eigenvalues --- 0.58889 0.63231 1.21330 Eigenvalue 1 is 1.10D-08 Eigenvector: D65 D67 D63 D5 D7 1 -0.28135 -0.28005 -0.24803 0.24010 0.20884 D66 D68 D64 D6 D57 1 -0.18075 -0.17945 -0.14743 0.14499 0.14297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 267 266 265 264 263 RFO step: Lambda=-1.21097363D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.09172 0.00754 0.63699 0.30686 -0.04311 Iteration 1 RMS(Cart)= 0.00004640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00001 0.00001 3.27543 R2 3.24659 0.00000 0.00000 0.00001 0.00001 3.24660 R3 2.55988 0.00000 0.00000 0.00000 -0.00001 2.55988 R4 2.54143 0.00000 0.00000 -0.00001 -0.00001 2.54141 R5 2.65403 0.00000 0.00000 -0.00001 -0.00001 2.65402 R6 1.84108 0.00000 0.00000 -0.00001 -0.00001 1.84107 R7 2.55558 0.00000 0.00000 0.00000 0.00001 2.55558 R8 2.54015 0.00000 0.00000 0.00001 0.00000 2.54016 R9 2.73565 0.00000 0.00000 -0.00001 -0.00001 2.73564 R10 2.49453 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 -0.00001 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 -0.00001 -0.00001 2.46220 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00001 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00001 0.00002 2.95524 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 -0.00001 -0.00001 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00001 0.00001 2.04049 R31 2.78675 0.00000 -0.00001 -0.00001 -0.00001 2.78673 R32 2.71259 0.00000 0.00000 -0.00001 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64534 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00001 0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00001 2.64399 R40 2.61939 0.00000 0.00000 -0.00001 -0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00001 0.00001 2.61719 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56331 A2 1.86067 0.00000 0.00000 -0.00001 -0.00001 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11294 0.00000 0.00000 0.00001 0.00002 2.11295 A5 2.25558 0.00000 0.00000 -0.00001 -0.00002 2.25556 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00001 0.00001 1.78572 A8 1.95768 0.00000 0.00000 -0.00001 -0.00001 1.95767 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 -0.00001 -0.00001 2.12275 A11 2.15145 0.00000 0.00000 0.00001 0.00001 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00001 0.00001 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 -0.00001 0.00002 0.00001 1.95451 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90069 A17 1.86024 0.00000 0.00000 0.00001 0.00001 1.86025 A18 1.93131 0.00000 0.00001 0.00000 0.00000 1.93131 A19 1.91787 0.00000 0.00000 -0.00002 -0.00002 1.91785 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89711 A21 1.91356 0.00000 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0.00000 0.00001 0.00001 2.09846 A60 2.08790 0.00000 0.00000 0.00000 -0.00001 2.08789 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00001 0.00001 2.09959 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10632 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00000 0.00000 0.00001 2.09923 A67 2.13976 0.00000 0.00000 -0.00001 -0.00001 2.13975 A68 2.04378 0.00000 0.00000 0.00001 0.00001 2.04379 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 -0.00001 -0.00001 2.08882 A71 2.10131 0.00000 0.00000 0.00001 0.00001 2.10131 A72 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 -0.00001 -0.00001 2.13822 A75 2.06202 0.00000 0.00000 0.00001 0.00001 2.06203 A76 2.10252 0.00000 0.00000 -0.00001 -0.00001 2.10252 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14150 0.00000 -0.00001 -0.00002 -0.00003 3.14147 A85 3.14190 0.00000 0.00000 0.00001 0.00001 3.14192 D1 0.00025 0.00000 0.00000 0.00002 0.00002 0.00028 D2 3.12763 0.00000 0.00000 0.00004 0.00004 3.12767 D3 0.00807 0.00000 0.00000 -0.00002 -0.00002 0.00805 D4 -3.11308 0.00000 0.00000 -0.00001 0.00000 -3.11308 D5 1.26403 0.00000 0.00002 0.00006 0.00008 1.26410 D6 -0.84944 0.00000 0.00002 0.00003 0.00005 -0.84939 D7 -2.95046 0.00000 0.00002 0.00004 0.00007 -2.95039 D8 0.00509 0.00000 0.00000 -0.00001 -0.00001 0.00508 D9 3.08663 0.00000 0.00001 -0.00001 0.00001 3.08664 D10 -0.00611 0.00000 0.00001 0.00001 0.00002 -0.00609 D11 -3.14018 0.00000 -0.00002 0.00004 0.00002 -3.14015 D12 -3.08128 0.00000 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0.00000 0.00001 0.00001 3.13921 D87 -3.11601 0.00000 0.00000 -0.00002 -0.00002 -3.11603 D88 0.01591 0.00000 0.00000 -0.00001 -0.00001 0.01590 D89 3.13800 0.00000 -0.00001 -0.00002 -0.00003 3.13797 D90 0.00042 0.00000 -0.00001 -0.00001 -0.00002 0.00040 D91 0.00605 0.00000 -0.00001 -0.00003 -0.00003 0.00602 D92 -3.13153 0.00000 -0.00001 -0.00002 -0.00002 -3.13155 D93 3.14158 0.00000 0.00001 0.00002 0.00002 -3.14159 D94 0.00314 0.00000 0.00001 0.00001 0.00002 0.00316 D95 -0.00403 0.00000 0.00000 0.00001 0.00001 -0.00402 D96 3.14072 0.00000 0.00001 0.00001 0.00001 3.14073 D97 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13508 D99 3.13841 0.00000 0.00000 0.00001 0.00001 3.13842 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10964 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02718 0.00000 0.00000 0.00000 0.00001 0.02718 D103 0.00175 0.00000 0.00000 -0.00001 0.00000 0.00174 D104 3.13856 0.00000 0.00001 0.00000 0.00000 3.13857 D105 -0.02217 0.00000 0.00000 0.00000 0.00000 -0.02217 D106 3.10870 0.00000 0.00000 0.00002 0.00001 3.10871 D107 -3.13279 0.00000 0.00000 0.00001 0.00000 -3.13279 D108 -0.00193 0.00000 -0.00001 0.00002 0.00002 -0.00191 D109 3.13918 0.00000 0.00000 0.00003 0.00002 3.13921 D110 -0.00042 0.00000 0.00000 -0.00001 -0.00001 -0.00043 D111 0.00240 0.00000 -0.00001 0.00002 0.00002 0.00242 D112 -3.13720 0.00000 -0.00001 -0.00001 -0.00002 -3.13722 D113 -3.14043 0.00000 0.00000 -0.00002 -0.00002 -3.14045 D114 0.00061 0.00000 0.00000 -0.00002 -0.00002 0.00060 D115 -0.00084 0.00000 0.00000 0.00002 0.00002 -0.00082 D116 3.14021 0.00000 0.00000 0.00002 0.00002 3.14023 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00068 D118 3.14116 0.00000 0.00000 0.00000 -0.00001 3.14116 D119 -3.14035 0.00000 0.00000 -0.00001 -0.00001 -3.14036 D120 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00001 -0.00002 -0.00001 0.00070 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00001 -0.00002 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.739468D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992920 7.927653 6.677184 2 9 0 -2.007166 10.812290 2.835696 3 9 0 2.411859 9.469643 -0.000233 4 8 0 1.072959 8.393435 4.471037 5 7 0 1.117312 11.169556 5.084522 6 7 0 2.151626 10.906414 5.915073 7 7 0 2.699984 12.550444 4.462562 8 7 0 -0.511390 7.358160 6.486174 9 7 0 3.789803 4.282074 11.978655 10 6 0 3.071540 11.759032 5.503563 11 6 0 1.464416 12.145016 4.227289 12 6 0 -0.104877 10.396112 5.145266 13 6 0 -0.064517 9.169011 4.193362 14 6 0 -1.365213 8.319389 4.372095 15 6 0 -1.373721 7.104179 3.433479 16 6 0 -1.499381 7.859254 5.800295 17 6 0 -2.209253 7.235692 8.040514 18 6 0 -0.890943 7.007130 7.765294 19 6 0 2.997886 4.744411 11.268460 20 6 0 0.109700 6.429043 8.681373 21 6 0 -0.108422 6.398467 10.064186 22 6 0 0.832799 5.843652 10.916341 23 6 0 2.017538 5.316302 10.389628 24 6 0 2.251343 5.349113 9.010551 25 6 0 1.300657 5.902747 8.167337 26 6 0 0.062366 9.652411 2.751296 27 6 0 1.187890 9.325557 1.997051 28 6 0 1.313130 9.799823 0.701490 29 6 0 0.352746 10.600387 0.105784 30 6 0 -0.775793 10.932634 0.846874 31 6 0 -0.899405 10.457760 2.141295 32 1 0 4.042516 11.816343 5.974870 33 1 0 0.795145 12.524385 3.468612 34 1 0 0.904842 7.946680 5.320336 35 1 0 -2.219838 8.956942 4.135771 36 1 0 -2.757742 7.022089 8.945754 37 1 0 -1.011645 6.825522 10.485773 38 1 0 0.658196 5.825438 11.985892 39 1 0 3.170109 4.940693 8.605485 40 1 0 1.475504 5.924473 7.098190 41 1 0 1.961239 8.705579 2.430053 42 1 0 0.485223 10.953946 -0.909445 43 1 0 -1.559160 11.555887 0.432602 44 1 0 -0.946161 11.045187 4.900620 45 1 0 -0.210350 10.061369 6.177550 46 1 0 -0.494526 6.482302 3.614644 47 1 0 -2.270315 6.502795 3.599853 48 1 0 -1.364953 7.426585 2.389906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904067 0.000000 3 F 8.727959 5.419684 0.000000 4 O 4.649238 4.244098 4.789898 0.000000 5 N 5.471792 3.866163 5.515459 2.843444 0.000000 6 N 5.993345 5.175614 6.092854 3.092543 1.352355 7 N 7.660542 5.274953 5.430552 4.464079 2.190557 8 N 2.553195 5.243506 7.421402 2.764549 4.375389 9 N 9.348860 12.642875 13.126438 8.980472 10.104885 10 C 7.268737 5.814387 5.997353 4.048170 2.083768 11 C 6.607267 3.970462 5.091877 3.779816 1.344193 12 C 4.096444 3.020931 5.802453 2.419214 1.447636 13 C 4.035578 2.884010 4.879452 1.404447 2.488587 14 C 2.848916 2.997863 5.891232 2.441302 3.846289 15 C 3.717733 3.809027 5.631732 2.953802 5.045639 16 C 1.733284 4.215105 7.178947 2.944353 4.279896 17 C 1.718026 6.318467 9.539330 4.985424 5.939629 18 C 2.539618 6.326622 8.790670 4.078099 5.342791 19 C 8.191618 11.531748 12.233343 7.951458 9.113733 20 C 3.986083 7.606965 9.482377 4.744854 6.035319 21 C 4.704309 8.679754 10.820188 6.054658 7.004481 22 C 6.078621 9.901999 11.610892 6.935490 7.902930 23 C 6.760628 10.171825 11.196202 6.737263 7.950795 24 C 6.292517 9.279550 9.909528 5.591393 7.111771 25 C 4.975501 7.966913 8.981465 4.462960 6.105460 26 C 5.265183 2.373901 3.622767 2.358776 2.976337 27 C 6.429383 3.622442 2.346914 2.646255 3.596914 28 C 7.599737 4.074835 1.344858 4.030519 4.596246 29 C 7.843487 3.614762 2.351546 4.944165 5.069157 30 C 6.923733 2.342258 3.608194 4.795828 4.647326 31 C 5.599869 1.354628 4.065340 3.685017 3.638184 32 H 8.069232 6.889208 6.623284 4.774524 3.125359 33 H 6.765672 3.344368 4.896744 4.259904 2.133194 34 H 4.127221 4.781731 5.735762 0.974250 3.238468 35 H 2.848837 2.275465 6.230731 3.357447 4.114894 36 H 2.453928 7.229232 10.618191 6.047971 6.864884 37 H 4.432324 8.683839 11.343195 6.555988 7.250972 38 H 6.777340 10.756344 12.650010 7.952339 8.740669 39 H 7.114999 9.724726 9.754215 5.780409 7.443782 40 H 4.914957 7.361291 7.989531 3.627638 5.629747 41 H 6.571681 4.511210 2.587110 2.247685 3.718817 42 H 8.877661 4.500905 2.596489 5.987589 6.031058 43 H 7.363053 2.555093 4.506524 5.765249 5.380810 44 H 4.130911 2.333213 6.146300 3.360532 2.075382 45 H 3.541903 3.867870 6.737293 2.709441 2.045842 46 H 4.208345 4.652272 5.517120 2.615884 5.170001 47 H 3.467325 4.384625 6.609506 3.938396 5.954739 48 H 4.613253 3.474790 4.914383 3.348032 5.237597 6 7 8 9 10 6 N 0.000000 7 N 2.261266 0.000000 8 N 4.473021 6.431776 0.000000 9 N 9.128666 11.226991 7.624298 0.000000 10 C 1.320053 1.359438 5.759391 9.917037 0.000000 11 C 2.203409 1.321497 5.649810 11.283482 2.088231 12 C 2.438200 3.602010 3.345510 9.962189 3.474990 13 C 3.300628 4.375960 2.955649 9.967383 4.273136 14 C 4.630512 5.868206 2.474329 10.036627 5.726792 15 C 5.748336 6.878654 3.182305 10.375274 6.761157 16 C 4.756912 6.436728 1.302940 8.885035 6.015783 17 C 6.083499 8.071489 2.305149 7.760251 7.401588 18 C 5.280621 7.384520 1.379649 6.862050 6.587661 19 C 8.206411 10.360654 6.482049 1.159856 9.079888 20 C 5.645239 7.872706 2.463313 5.387459 6.876028 21 C 6.530279 8.781353 3.726334 4.831198 7.723153 22 C 7.237647 9.493087 4.871033 3.508691 8.324773 23 C 7.161632 9.377029 5.079529 2.595296 8.154344 24 C 6.362037 8.529048 4.247522 3.509284 7.352465 25 C 5.552794 7.737917 2.868458 4.832037 6.672915 26 C 3.993371 4.275986 4.420644 11.308336 4.589984 27 C 4.333451 4.331867 5.187526 11.482121 4.665358 28 C 5.395282 4.861578 6.538589 12.796637 5.476350 29 C 6.089127 5.319188 7.208893 13.881625 6.153886 30 C 5.852958 5.269870 6.681952 13.747407 6.096692 31 C 4.873549 4.766886 5.351266 12.526030 5.363447 32 H 2.099288 2.151365 6.393346 9.637143 1.080837 33 H 3.231570 2.148727 6.123936 12.219841 3.147819 34 H 3.266222 5.015272 1.926459 8.129303 4.388870 35 H 5.106472 6.101204 3.316518 10.930737 6.141762 36 H 6.955207 8.969309 3.347921 7.718584 8.262435 37 H 6.895742 9.101099 4.065803 5.634867 8.113836 38 H 8.056146 10.295393 5.827870 3.491273 9.113307 39 H 6.623099 8.677162 4.887644 3.492288 7.491420 40 H 5.164943 7.235288 2.525425 5.645564 6.255577 41 H 4.126171 4.411329 4.937767 10.681145 4.472449 42 H 7.025184 6.025979 8.283603 14.884128 6.961600 43 H 6.652010 5.947270 7.440730 14.657118 6.870174 44 H 3.262616 3.968888 4.036976 10.875093 4.124929 45 H 2.522286 4.196036 2.737374 9.113414 3.755945 46 H 5.645074 6.909863 3.002181 9.651589 6.642945 47 H 6.656250 7.875418 3.486591 10.576435 7.732241 48 H 6.074730 6.861017 4.184813 11.331531 6.938835 11 12 13 14 15 11 C 0.000000 12 C 2.522703 0.000000 13 C 3.345952 1.553553 0.000000 14 C 4.760588 2.549318 1.563846 0.000000 15 C 5.839109 3.921351 2.560267 1.535515 0.000000 16 C 5.442995 2.968055 2.521216 1.506479 2.487518 17 C 7.220664 4.774841 4.810217 3.917154 4.684034 18 C 6.668064 4.355186 4.256220 3.668891 4.359715 19 C 10.329501 8.891702 8.888892 8.909375 9.277197 20 C 7.372006 5.318621 5.261180 4.931395 5.495156 21 C 8.340624 6.338529 6.491873 6.137538 6.787141 22 C 9.211381 7.410089 7.553915 7.334009 7.902587 23 C 9.214755 7.603450 7.587624 7.528097 7.942616 24 C 8.347643 6.779705 6.569637 6.589180 6.879322 25 C 7.383544 5.594530 5.322092 5.229808 5.568227 26 C 3.218288 2.512399 1.526214 2.538093 3.003532 27 C 3.605521 3.567715 2.533143 3.629262 3.682349 28 C 4.237225 4.702493 3.806442 4.778969 4.685021 29 C 4.539658 5.064339 4.351005 5.133785 5.126179 30 C 4.232684 4.383396 3.849060 4.427601 4.658875 31 C 3.575731 3.107880 2.562985 3.125072 3.625082 32 H 3.131879 4.461633 5.200947 6.636348 7.615692 33 H 1.080479 2.854953 3.538759 4.813047 5.838137 34 H 4.374231 2.655164 1.924531 2.488217 3.076018 35 H 4.872978 2.750154 2.166494 1.092111 2.154498 36 H 8.144625 5.732838 5.869239 4.953835 5.683962 37 H 8.578841 6.487862 6.781108 6.303468 7.067079 38 H 10.039073 8.262415 8.510307 8.263407 8.882997 39 H 8.601178 7.242944 6.914355 7.064441 7.216419 40 H 6.851084 5.129042 4.619169 4.608351 4.789562 41 H 3.912367 3.807770 2.725383 3.871170 3.833184 42 H 5.363162 6.108921 5.433861 6.185440 6.094043 43 H 4.887610 5.066480 4.698345 5.102169 5.371903 44 H 2.733840 1.090372 2.190331 2.808010 4.226920 45 H 3.309070 1.090315 2.180498 2.761861 4.198610 46 H 6.023215 4.220490 2.781767 2.169497 1.092033 47 H 6.795333 4.715436 3.510912 2.171538 1.092349 48 H 5.800422 4.242392 2.824825 2.173976 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431322 0.000000 18 C 2.226553 1.365990 0.000000 19 C 7.734888 6.613654 5.702197 0.000000 20 C 3.596562 2.537503 1.474676 4.227603 0.000000 21 C 4.716931 3.034746 2.503540 3.719587 1.400244 22 C 5.972909 4.411603 3.775455 2.453553 2.420875 23 C 6.316432 5.202707 4.266765 1.435440 2.792163 24 C 5.538456 4.939339 3.764790 2.453802 2.421001 25 C 4.155842 3.756633 2.486847 3.720120 1.399857 26 C 3.866634 6.243124 5.748607 10.259036 6.749678 27 C 4.882226 7.240964 6.555096 10.498667 7.364269 28 C 6.137901 8.534823 7.909134 11.834544 8.745795 29 C 6.585715 8.991382 8.551395 12.880006 9.539387 30 C 5.874149 8.214052 7.955337 12.694259 9.079968 31 C 4.527746 6.848226 6.598204 11.451479 7.747353 32 H 6.811876 8.020839 7.118508 8.895255 7.198277 33 H 5.697810 7.609136 7.193363 11.234665 8.049590 34 H 2.453221 4.195528 3.175755 7.072167 3.772538 35 H 2.120051 4.267298 4.329108 9.790062 5.699080 36 H 3.489732 1.079781 2.208766 6.611357 2.940038 37 H 4.822883 2.753507 2.729204 4.584753 2.161126 38 H 6.859531 5.077114 4.648620 2.675346 3.403679 39 H 6.179906 5.875691 4.633381 2.675747 3.403976 40 H 3.778605 4.023022 2.686493 4.593620 2.150926 41 H 4.904150 7.143587 6.283667 9.740787 6.905781 42 H 7.650907 10.059193 9.629241 13.898675 10.611294 43 H 6.517729 8.773085 8.654830 13.585974 9.854534 44 H 3.356432 5.095742 4.951295 9.787987 6.059515 45 H 2.579386 3.930738 3.508920 8.029956 4.423274 46 H 2.771786 4.805851 4.202438 8.590582 5.102908 47 H 2.697455 4.501148 4.416777 9.468547 5.611752 48 H 3.440352 5.716524 5.412525 10.249739 6.538521 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407633 1.399689 0.000000 24 C 2.789226 2.426700 1.399141 0.000000 25 C 2.414389 2.789158 2.407574 1.386118 0.000000 26 C 8.005977 9.042575 8.998258 7.904952 6.702749 27 C 8.679110 9.581413 9.337976 8.132172 7.056967 28 C 10.062311 10.964724 10.698512 9.472568 8.421771 29 C 10.818437 11.820538 11.681204 10.510729 9.378433 30 C 10.293828 11.396468 11.419722 10.343350 9.121436 31 C 8.937321 10.064390 10.147815 9.122070 7.867757 32 H 7.956517 8.390080 8.114257 7.365373 6.877159 33 H 9.046817 10.005112 10.067332 9.182490 8.135087 34 H 5.091933 5.978560 5.818479 4.709364 3.527003 35 H 6.793377 8.061470 8.385723 7.534678 6.162428 36 H 2.942566 4.261915 5.272360 5.281476 4.281292 37 H 1.084400 2.133408 3.385696 3.873391 3.401969 38 H 2.146863 1.083862 2.157565 3.408468 3.872995 39 H 3.873200 3.408578 2.157004 1.083981 2.147643 40 H 3.395677 3.872709 3.390757 2.142449 1.083568 41 H 8.239311 9.026687 8.651312 7.392765 6.419398 42 H 11.896444 12.887401 12.720066 11.529946 10.419574 43 H 11.021389 12.176201 12.282815 11.252785 9.998133 44 H 6.996873 8.149206 8.469525 7.717566 6.493406 45 H 5.341646 6.429109 6.724638 6.024217 4.851447 46 H 6.461632 7.448787 7.319182 6.159523 4.928040 47 H 6.817057 7.974633 8.117542 7.145070 5.828706 48 H 7.844136 8.946278 8.938126 7.824732 6.542651 26 27 28 29 30 26 C 0.000000 27 C 1.393745 0.000000 28 C 2.405794 1.385312 0.000000 29 C 2.825193 2.428898 1.384956 0.000000 30 C 2.443012 2.785975 2.380755 1.390397 0.000000 31 C 1.394881 2.378969 2.720520 2.394062 1.384309 32 H 5.560182 5.493264 6.270920 7.038403 7.091783 33 H 3.049548 3.542914 3.917717 3.899500 3.446016 34 H 3.196756 3.609106 4.993453 5.876949 5.634920 35 H 2.758423 4.040125 4.998659 5.055679 4.099447 36 H 7.296773 8.316156 9.604982 10.031172 9.209362 37 H 8.304633 9.118472 10.487289 11.129031 10.480094 38 H 10.013915 10.597564 11.981752 12.807436 12.337646 39 H 8.132028 8.174817 9.462169 10.593139 10.567381 40 H 5.898302 6.137729 7.480807 8.486372 8.320395 41 H 2.146021 1.081634 2.146006 3.402906 3.867502 42 H 3.908174 3.404865 2.147683 1.083163 2.162237 43 H 3.410118 3.868870 3.377293 2.162216 1.083387 44 H 2.752553 3.992746 4.928288 4.987531 4.058886 45 H 3.461334 4.469124 5.690046 6.121598 5.430924 46 H 3.332430 3.678482 4.770747 5.476184 5.248345 47 H 4.010178 4.743010 5.666743 5.989928 5.425493 48 H 2.668734 3.205844 3.956657 4.270916 3.875621 31 32 33 34 35 31 C 0.000000 32 H 6.400361 0.000000 33 H 2.983992 4.162700 0.000000 34 H 4.434764 5.024709 4.939260 0.000000 35 H 2.823815 7.125695 4.718248 3.491052 0.000000 36 H 7.845885 8.834847 8.537994 5.235747 5.212382 37 H 9.101432 8.414337 9.218572 5.622424 6.806262 38 H 10.990933 9.136572 10.836914 6.999295 8.928258 39 H 9.422565 7.413217 9.462573 4.995958 8.072182 40 H 7.124724 6.524226 7.562775 2.752407 5.623820 41 H 3.367017 5.155026 4.125731 3.169486 4.522616 42 H 3.386799 7.796913 4.661514 6.930361 6.062968 43 H 2.135600 7.884373 3.962082 6.556494 4.572140 44 H 2.821548 5.160968 2.696446 3.633610 2.562813 45 H 4.113790 4.605201 3.796815 2.539759 3.070286 46 H 4.258985 7.389682 6.179914 2.648022 3.061392 47 H 4.432667 8.586404 6.758240 3.889279 2.512488 48 H 3.076778 7.833432 5.640673 3.742979 2.474038 36 37 38 39 40 36 H 0.000000 37 H 2.336484 0.000000 38 H 4.726844 2.457416 0.000000 39 H 6.291853 4.957330 4.303444 0.000000 40 H 4.747487 4.298083 4.956554 2.472134 0.000000 41 H 8.219323 8.790181 10.065147 7.332919 5.455456 42 H 11.095100 12.212104 13.878805 11.571591 9.507811 43 H 9.719345 11.123954 13.085611 11.529214 9.238619 44 H 5.985837 7.000271 8.945436 8.242242 6.075812 45 H 4.836257 5.447345 7.241155 6.598765 4.561096 46 H 5.816721 6.899103 8.475732 6.380799 4.040704 47 H 5.393135 7.007446 8.908459 7.556105 5.157905 48 H 6.714359 8.125833 9.936788 8.085782 5.700218 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950482 2.518516 0.000000 44 H 4.475538 5.984483 4.538696 0.000000 45 H 4.538468 7.176768 6.087470 1.771966 0.000000 46 H 3.518096 6.436062 6.082771 4.762104 4.411231 47 H 4.911898 6.909378 6.005910 4.907006 4.852981 48 H 3.563845 5.172150 4.573826 4.424179 4.756200 46 47 48 46 H 0.000000 47 H 1.775969 0.000000 48 H 1.774626 1.771170 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319154 0.0729746 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4830944217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4406381116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= -0.000049 -0.000006 0.000020 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2151 333. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2929 902. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003957 0.000002619 0.000002457 2 9 -0.000000794 0.000002332 0.000002326 3 9 0.000003116 -0.000000735 -0.000002491 4 8 0.000002427 -0.000001003 -0.000001313 5 7 0.000004550 0.000002897 -0.000002906 6 7 0.000000876 -0.000001173 -0.000001849 7 7 0.000003492 0.000002749 0.000000069 8 7 -0.000001662 0.000001234 0.000005519 9 7 -0.000001109 -0.000001789 -0.000004139 10 6 0.000000962 -0.000003445 0.000002173 11 6 0.000001731 -0.000002481 0.000001504 12 6 -0.000006238 -0.000004387 0.000003659 13 6 0.000000797 -0.000000022 -0.000005844 14 6 0.000001751 0.000001198 0.000003597 15 6 0.000001576 0.000001064 0.000000874 16 6 -0.000004533 0.000002728 -0.000001724 17 6 -0.000002687 0.000000993 -0.000002330 18 6 0.000002339 -0.000000857 -0.000000085 19 6 0.000001135 -0.000005372 0.000002881 20 6 0.000000306 -0.000001021 -0.000001107 21 6 -0.000000389 -0.000001188 0.000000295 22 6 0.000004879 -0.000003026 -0.000002110 23 6 -0.000001135 0.000000118 -0.000002613 24 6 -0.000000652 -0.000002289 0.000003062 25 6 -0.000001933 0.000000484 -0.000001243 26 6 -0.000003440 0.000003649 0.000000242 27 6 0.000000039 0.000000854 -0.000002574 28 6 -0.000011832 0.000001494 0.000001875 29 6 0.000001614 -0.000000573 0.000000808 30 6 0.000002087 0.000001352 0.000000427 31 6 0.000001847 0.000000305 -0.000003553 32 1 0.000001768 -0.000003077 -0.000003506 33 1 0.000002532 -0.000001857 0.000000186 34 1 0.000000289 -0.000003128 0.000004925 35 1 -0.000001686 0.000004249 0.000001337 36 1 0.000000518 0.000002176 -0.000001482 37 1 0.000002072 0.000000640 0.000000991 38 1 0.000000574 -0.000000483 -0.000000618 39 1 -0.000001081 -0.000002216 -0.000002125 40 1 -0.000000905 -0.000000937 -0.000001176 41 1 -0.000000472 -0.000000901 -0.000001171 42 1 -0.000001444 0.000000749 0.000001790 43 1 0.000000331 0.000001618 0.000001270 44 1 0.000001960 0.000001125 0.000001435 45 1 0.000000779 0.000001596 0.000002269 46 1 -0.000003328 0.000001258 -0.000000614 47 1 -0.000002625 0.000001015 0.000000703 48 1 -0.000002356 0.000001460 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011832 RMS 0.000002474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005718 RMS 0.000001426 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 DE= 1.22D-09 DEPred=-1.74D-10 R=-7.02D+00 Trust test=-7.02D+00 RLast= 3.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00058 0.00204 0.00256 0.00371 Eigenvalues --- 0.00480 0.00672 0.00800 0.01022 0.01141 Eigenvalues --- 0.01187 0.01472 0.01509 0.01670 0.01676 Eigenvalues --- 0.01735 0.01868 0.01911 0.01959 0.02068 Eigenvalues --- 0.02100 0.02163 0.02191 0.02276 0.02303 Eigenvalues --- 0.02312 0.02442 0.02524 0.02639 0.02945 Eigenvalues --- 0.03010 0.03256 0.03655 0.03747 0.04075 Eigenvalues --- 0.04391 0.04754 0.05022 0.05120 0.05278 Eigenvalues --- 0.05301 0.05610 0.06027 0.06409 0.06467 Eigenvalues --- 0.07269 0.07596 0.08176 0.08494 0.10471 Eigenvalues --- 0.11025 0.11283 0.11759 0.12403 0.13095 Eigenvalues --- 0.13444 0.13967 0.14097 0.14531 0.14605 Eigenvalues --- 0.15110 0.15352 0.15531 0.15720 0.15984 Eigenvalues --- 0.16022 0.16310 0.17431 0.17862 0.19110 Eigenvalues --- 0.19382 0.19469 0.20353 0.20681 0.21169 Eigenvalues --- 0.21615 0.21951 0.22111 0.22556 0.22694 Eigenvalues --- 0.23401 0.23890 0.24497 0.24899 0.24991 Eigenvalues --- 0.26199 0.27026 0.28079 0.29275 0.29407 Eigenvalues --- 0.29952 0.30604 0.31541 0.32045 0.32830 Eigenvalues --- 0.33413 0.33825 0.34319 0.34582 0.34764 Eigenvalues --- 0.34862 0.35050 0.35354 0.35362 0.35547 Eigenvalues --- 0.35626 0.35675 0.36085 0.36434 0.36746 Eigenvalues --- 0.36894 0.37284 0.37506 0.38074 0.39566 Eigenvalues --- 0.40090 0.40583 0.41440 0.42022 0.43017 Eigenvalues --- 0.43243 0.44200 0.44801 0.45447 0.45727 Eigenvalues --- 0.46187 0.47829 0.48111 0.49159 0.49311 Eigenvalues --- 0.49827 0.50971 0.51952 0.53668 0.57431 Eigenvalues --- 0.58990 0.62383 1.22146 Eigenvalue 1 is 1.71D-08 Eigenvector: D65 D17 D67 D13 D18 1 0.22932 -0.21785 0.20795 0.19810 -0.19626 D19 D63 D36 D91 D30 1 -0.17870 0.17494 0.16042 -0.15167 0.15024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 268 267 266 265 264 RFO step: Lambda=-9.95468965D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01046 0.06078 0.00628 0.59741 0.32507 Iteration 1 RMS(Cart)= 0.00004156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27543 0.00000 -0.00001 0.00000 -0.00001 3.27542 R2 3.24660 0.00000 -0.00001 0.00000 -0.00001 3.24659 R3 2.55988 0.00000 0.00000 0.00000 0.00001 2.55988 R4 2.54141 0.00000 0.00001 0.00000 0.00001 2.54143 R5 2.65402 0.00001 0.00001 0.00000 0.00001 2.65403 R6 1.84107 0.00001 0.00001 0.00000 0.00001 1.84108 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54016 0.00000 -0.00001 0.00000 -0.00001 2.54015 R9 2.73564 0.00000 0.00001 0.00000 0.00001 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46220 0.00000 0.00001 0.00000 0.00001 2.46221 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95524 0.00000 -0.00001 0.00000 -0.00001 2.95523 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00001 0.00000 0.00001 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 -0.00001 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00001 0.00000 0.00001 2.78674 R32 2.71259 0.00000 0.00001 0.00000 0.00001 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 -0.00001 0.00000 -0.00001 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61938 0.00000 0.00001 0.00000 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61719 0.00000 -0.00001 0.00000 -0.00001 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56331 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00001 0.00000 0.00001 1.86067 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11295 0.00000 -0.00001 0.00000 -0.00001 2.11294 A5 2.25556 0.00000 0.00001 0.00000 0.00001 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78572 0.00000 -0.00001 0.00000 -0.00001 1.78571 A8 1.95767 0.00000 0.00001 0.00000 0.00001 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12275 0.00000 0.00001 0.00000 0.00001 2.12276 A11 2.15146 0.00000 -0.00001 0.00000 -0.00001 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 -0.00001 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 -0.00002 0.00000 -0.00002 1.95449 A16 1.90069 0.00000 0.00000 0.00000 -0.00001 1.90068 A17 1.86025 0.00000 -0.00001 0.00000 -0.00001 1.86025 A18 1.93131 0.00000 0.00001 0.00000 0.00001 1.93132 A19 1.91785 0.00000 0.00002 0.00000 0.00002 1.91787 A20 1.89711 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91355 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86961 0.00000 0.00001 0.00000 0.00001 1.86962 A24 1.91505 0.00000 -0.00002 0.00000 -0.00003 1.91502 A25 1.90808 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00001 0.00000 0.00001 1.92753 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92662 0.00000 0.00001 0.00000 0.00001 1.92663 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00001 0.00000 0.00001 1.90223 A32 1.88995 0.00000 -0.00001 0.00000 -0.00001 1.88994 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.92532 0.00000 0.00001 0.00000 0.00001 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89868 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 -0.00001 0.00000 -0.00001 1.89084 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14637 0.00000 -0.00001 0.00000 -0.00001 2.14636 A41 2.15195 0.00000 0.00001 0.00000 0.00001 2.15197 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 -0.00001 0.00000 -0.00001 2.10975 A44 2.24727 0.00000 0.00000 0.00000 0.00001 2.24727 A45 1.99296 0.00000 -0.00001 0.00000 -0.00001 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20843 0.00000 0.00001 0.00000 0.00001 2.20844 A48 2.11336 0.00000 0.00001 0.00000 0.00001 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 -0.00001 0.00000 -0.00001 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10027 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07646 0.00000 -0.00001 0.00000 -0.00001 2.07645 A54 2.08794 0.00000 0.00001 0.00000 0.00001 2.08795 A55 2.09924 0.00000 -0.00001 0.00000 -0.00001 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00001 0.00000 0.00001 2.09287 A59 2.09846 0.00000 -0.00001 0.00000 -0.00001 2.09846 A60 2.08789 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09959 0.00000 -0.00001 0.00000 -0.00001 2.09958 A63 2.10632 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13975 0.00000 0.00001 0.00000 0.00001 2.13976 A68 2.04379 0.00000 -0.00001 0.00000 -0.00001 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08882 0.00000 0.00001 0.00000 0.00001 2.08883 A71 2.10131 0.00000 -0.00001 0.00000 -0.00001 2.10131 A72 2.06893 0.00000 -0.00001 0.00000 -0.00001 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13822 0.00000 0.00001 0.00000 0.00001 2.13823 A75 2.06203 0.00000 -0.00001 0.00000 -0.00001 2.06202 A76 2.10252 0.00000 0.00001 0.00000 0.00001 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14767 0.00000 0.00000 0.00000 0.00001 2.14768 A84 3.14147 0.00000 0.00002 0.00000 0.00002 3.14149 A85 3.14192 0.00000 -0.00001 0.00000 -0.00001 3.14191 D1 0.00028 0.00000 -0.00002 0.00000 -0.00003 0.00025 D2 3.12767 0.00000 -0.00004 0.00000 -0.00004 3.12762 D3 0.00805 0.00000 0.00002 0.00000 0.00002 0.00807 D4 -3.11308 0.00000 0.00001 0.00000 0.00001 -3.11308 D5 1.26410 0.00000 -0.00005 0.00000 -0.00005 1.26405 D6 -0.84939 0.00000 -0.00003 0.00000 -0.00002 -0.84942 D7 -2.95039 0.00000 -0.00004 0.00000 -0.00004 -2.95043 D8 0.00508 0.00000 0.00001 0.00000 0.00000 0.00509 D9 3.08664 0.00000 0.00001 0.00001 0.00001 3.08665 D10 -0.00609 0.00000 -0.00001 0.00000 -0.00001 -0.00610 D11 -3.14015 0.00000 -0.00004 0.00000 -0.00004 -3.14019 D12 -3.08128 0.00000 -0.00001 -0.00001 -0.00002 -3.08129 D13 0.06785 0.00000 -0.00004 -0.00001 -0.00005 0.06780 D14 -1.58285 0.00000 0.00000 0.00000 0.00000 -1.58285 D15 2.55869 0.00000 0.00001 0.00000 0.00001 2.55870 D16 0.51496 0.00000 0.00002 0.00000 0.00002 0.51498 D17 1.48569 0.00000 0.00000 0.00001 0.00001 1.48570 D18 -0.65595 0.00000 0.00001 0.00001 0.00002 -0.65593 D19 -2.69968 0.00000 0.00002 0.00001 0.00002 -2.69965 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13196 0.00000 0.00004 0.00000 0.00004 3.13200 D22 -0.00085 0.00000 -0.00001 0.00000 -0.00001 -0.00087 D23 -3.13530 0.00000 -0.00005 0.00000 -0.00005 -3.13535 D24 0.00412 0.00000 0.00001 0.00000 0.00001 0.00414 D25 3.13783 0.00000 0.00004 0.00000 0.00004 3.13788 D26 -0.00854 0.00000 0.00002 0.00000 0.00002 -0.00852 D27 -3.13588 0.00000 0.00004 0.00000 0.00004 -3.13584 D28 0.01516 0.00000 -0.00001 0.00000 -0.00001 0.01515 D29 -3.13630 0.00000 -0.00001 0.00000 -0.00001 -3.13631 D30 0.95246 0.00000 -0.00002 0.00000 -0.00001 0.95245 D31 3.07463 0.00000 -0.00003 0.00000 -0.00003 3.07460 D32 -1.09224 0.00000 -0.00004 0.00000 -0.00003 -1.09228 D33 3.07662 0.00000 -0.00003 0.00000 -0.00003 3.07659 D34 -1.08440 0.00000 -0.00004 0.00000 -0.00004 -1.08445 D35 1.03191 0.00000 -0.00005 0.00000 -0.00005 1.03186 D36 -1.11143 0.00000 -0.00002 0.00000 -0.00001 -1.11144 D37 1.01074 0.00000 -0.00003 0.00000 -0.00003 1.01071 D38 3.12705 0.00000 -0.00003 0.00000 -0.00003 3.12702 D39 -1.04220 0.00000 -0.00002 0.00000 -0.00002 -1.04222 D40 1.08958 0.00000 -0.00001 0.00000 -0.00001 1.08957 D41 -3.13047 0.00000 -0.00002 0.00000 -0.00003 -3.13050 D42 3.12838 0.00000 -0.00001 0.00000 -0.00001 3.12837 D43 -1.02303 0.00000 0.00000 0.00000 0.00000 -1.02303 D44 1.04010 0.00000 -0.00001 0.00000 -0.00001 1.04009 D45 1.02381 0.00000 0.00000 0.00000 0.00000 1.02380 D46 -3.12760 0.00000 0.00001 0.00000 0.00001 -3.12759 D47 -1.06447 0.00000 0.00000 0.00000 0.00000 -1.06447 D48 -0.02885 0.00000 0.00001 0.00000 0.00001 -0.02884 D49 -3.13853 0.00000 0.00001 0.00000 0.00001 -3.13852 D50 2.04338 0.00000 0.00003 0.00000 0.00003 2.04341 D51 -1.06629 0.00000 0.00002 0.00000 0.00002 -1.06627 D52 -2.13107 0.00000 0.00000 0.00000 0.00000 -2.13107 D53 1.04244 0.00000 0.00000 0.00000 -0.00001 1.04244 D54 1.00706 0.00000 -0.00005 0.00000 -0.00005 1.00701 D55 3.10354 0.00000 -0.00005 0.00000 -0.00005 3.10349 D56 -1.08912 0.00000 -0.00005 0.00000 -0.00005 -1.08917 D57 -1.13152 0.00000 -0.00006 0.00000 -0.00006 -1.13158 D58 0.96496 0.00000 -0.00006 0.00000 -0.00006 0.96490 D59 3.05549 0.00000 -0.00007 0.00000 -0.00007 3.05543 D60 3.08503 0.00000 -0.00006 0.00000 -0.00006 3.08497 D61 -1.10167 0.00000 -0.00006 0.00000 -0.00006 -1.10173 D62 0.98886 0.00000 -0.00006 0.00000 -0.00006 0.98879 D63 2.36964 0.00000 0.00005 0.00000 0.00005 2.36969 D64 -0.78751 0.00000 0.00003 0.00000 0.00003 -0.78748 D65 -1.76462 0.00000 0.00005 0.00000 0.00005 -1.76457 D66 1.36141 0.00000 0.00003 0.00000 0.00003 1.36144 D67 0.30960 0.00000 0.00006 0.00000 0.00006 0.30966 D68 -2.84755 0.00000 0.00004 0.00000 0.00004 -2.84751 D69 -0.01465 0.00000 -0.00001 0.00000 -0.00001 -0.01466 D70 3.13765 0.00000 -0.00001 0.00000 -0.00001 3.13764 D71 3.10443 0.00000 0.00000 0.00000 0.00000 3.10443 D72 -0.02646 0.00000 0.00001 0.00000 0.00001 -0.02645 D73 2.83208 0.00000 -0.00009 0.00001 -0.00008 2.83200 D74 -0.30731 0.00000 -0.00008 0.00001 -0.00007 -0.30739 D75 -0.32071 0.00000 -0.00009 0.00001 -0.00008 -0.32079 D76 2.82308 0.00000 -0.00008 0.00001 -0.00008 2.82301 D77 3.13258 0.00000 -0.00001 0.00000 -0.00001 3.13257 D78 -0.02755 0.00000 -0.00003 0.00000 -0.00003 -0.02757 D79 -0.01121 0.00000 -0.00001 0.00000 -0.00001 -0.01122 D80 3.11186 0.00000 -0.00003 0.00000 -0.00003 3.11183 D81 -3.13622 0.00000 0.00001 0.00000 0.00001 -3.13621 D82 -0.00112 0.00000 0.00000 0.00000 0.00001 -0.00112 D83 0.00753 0.00000 0.00002 0.00000 0.00002 0.00755 D84 -3.14056 0.00000 0.00001 0.00000 0.00001 -3.14055 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 -0.00001 0.00000 -0.00001 3.13921 D87 -3.11603 0.00000 0.00002 0.00000 0.00002 -3.11602 D88 0.01590 0.00000 0.00001 0.00000 0.00001 0.01591 D89 3.13797 0.00000 0.00002 0.00000 0.00002 3.13799 D90 0.00040 0.00000 0.00001 0.00000 0.00001 0.00041 D91 0.00602 0.00000 0.00003 0.00000 0.00003 0.00605 D92 -3.13155 0.00000 0.00002 0.00000 0.00002 -3.13153 D93 -3.14159 0.00000 -0.00002 0.00000 -0.00002 3.14158 D94 0.00316 0.00000 -0.00001 0.00000 -0.00001 0.00315 D95 -0.00402 0.00000 -0.00001 0.00000 -0.00001 -0.00403 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13508 D99 3.13842 0.00000 -0.00001 0.00000 -0.00001 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10964 0.00000 0.00000 0.00000 0.00000 -3.10964 D102 0.02718 0.00000 0.00000 0.00000 0.00000 0.02718 D103 0.00174 0.00000 0.00001 0.00000 0.00001 0.00175 D104 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D105 -0.02217 0.00000 0.00000 0.00000 0.00000 -0.02217 D106 3.10871 0.00000 -0.00002 0.00000 -0.00001 3.10870 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00191 0.00000 -0.00002 0.00000 -0.00002 -0.00193 D109 3.13921 0.00000 -0.00003 0.00000 -0.00003 3.13918 D110 -0.00043 0.00000 0.00001 0.00000 0.00001 -0.00042 D111 0.00242 0.00000 -0.00002 0.00000 -0.00002 0.00240 D112 -3.13722 0.00000 0.00001 0.00000 0.00001 -3.13721 D113 -3.14045 0.00000 0.00002 0.00000 0.00002 -3.14043 D114 0.00060 0.00000 0.00002 0.00000 0.00001 0.00061 D115 -0.00082 0.00000 -0.00002 0.00000 -0.00001 -0.00083 D116 3.14023 0.00000 -0.00002 0.00000 -0.00002 3.14021 D117 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00001 0.00000 0.00001 -3.14035 D120 0.00011 0.00000 0.00001 0.00000 0.00001 0.00013 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00070 0.00000 0.00002 0.00000 0.00002 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.452064D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992908 7.927614 6.677160 2 9 0 -2.007181 10.812294 2.835667 3 9 0 2.411847 9.469667 -0.000264 4 8 0 1.072975 8.393451 4.471024 5 7 0 1.117302 11.169555 5.084517 6 7 0 2.151593 10.906395 5.915089 7 7 0 2.699999 12.550441 4.462610 8 7 0 -0.511364 7.358198 6.486200 9 7 0 3.789789 4.282024 11.978686 10 6 0 3.071524 11.759009 5.503610 11 6 0 1.464435 12.145015 4.227300 12 6 0 -0.104898 10.396116 5.145248 13 6 0 -0.064512 9.169017 4.193341 14 6 0 -1.365198 8.319396 4.372098 15 6 0 -1.373718 7.104186 3.433481 16 6 0 -1.499358 7.859267 5.800300 17 6 0 -2.209261 7.235632 8.040483 18 6 0 -0.890932 7.007121 7.765301 19 6 0 2.997873 4.744376 11.268501 20 6 0 0.109710 6.429043 8.681391 21 6 0 -0.108395 6.398504 10.064208 22 6 0 0.832826 5.843688 10.916366 23 6 0 2.017543 5.316294 10.389661 24 6 0 2.251338 5.349078 9.010583 25 6 0 1.300658 5.902721 8.167363 26 6 0 0.062354 9.652420 2.751271 27 6 0 1.187873 9.325565 1.997014 28 6 0 1.313100 9.799831 0.701455 29 6 0 0.352730 10.600404 0.105753 30 6 0 -0.775804 10.932649 0.846848 31 6 0 -0.899418 10.457765 2.141265 32 1 0 4.042502 11.816287 5.974911 33 1 0 0.795194 12.524368 3.468590 34 1 0 0.904881 7.946725 5.320350 35 1 0 -2.219825 8.956960 4.135789 36 1 0 -2.757776 7.021995 8.945697 37 1 0 -1.011593 6.825604 10.485803 38 1 0 0.658228 5.825515 11.985919 39 1 0 3.170088 4.940629 8.605512 40 1 0 1.475505 5.924424 7.098214 41 1 0 1.961231 8.705589 2.430003 42 1 0 0.485208 10.953977 -0.909467 43 1 0 -1.559170 11.555907 0.432583 44 1 0 -0.946170 11.045199 4.900582 45 1 0 -0.210391 10.061394 6.177538 46 1 0 -0.494492 6.482340 3.614593 47 1 0 -2.270281 6.502765 3.599903 48 1 0 -1.365025 7.426593 2.389906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904091 0.000000 3 F 8.727961 5.419683 0.000000 4 O 4.649242 4.244120 4.789910 0.000000 5 N 5.471793 3.866181 5.515475 2.843429 0.000000 6 N 5.993312 5.175625 6.092891 3.092511 1.352354 7 N 7.660545 5.275002 5.430603 4.464061 2.190558 8 N 2.553187 5.243533 7.421433 2.764564 4.375352 9 N 9.348876 12.642946 13.126523 8.980529 10.104941 10 C 7.268709 5.814416 5.997407 4.048136 2.083765 11 C 6.607283 3.970505 5.091892 3.779798 1.344189 12 C 4.096444 3.020935 5.802466 2.419221 1.447643 13 C 4.035585 2.884025 4.879453 1.404452 2.488580 14 C 2.848902 2.997883 5.891243 2.441303 3.846264 15 C 3.717697 3.809032 5.631749 2.953812 5.045624 16 C 1.733277 4.215127 7.178959 2.944354 4.279866 17 C 1.718019 6.318501 9.539348 4.985445 5.939655 18 C 2.539618 6.326661 8.790704 4.078125 5.342795 19 C 8.191634 11.531821 12.233432 7.951520 9.113788 20 C 3.986087 7.607010 9.482423 4.744888 6.035329 21 C 4.704327 8.679789 10.820224 6.054681 7.004469 22 C 6.078639 9.902039 11.610936 6.935517 7.902926 23 C 6.760642 10.171885 11.196273 6.737312 7.950827 24 C 6.292521 9.279618 9.909611 5.591453 7.111820 25 C 4.975501 7.966975 8.981535 4.463014 6.105497 26 C 5.265187 2.373901 3.622769 2.358794 2.976349 27 C 6.429383 3.622440 2.346912 2.646273 3.596937 28 C 7.599734 4.074827 1.344865 4.030535 4.596272 29 C 7.843500 3.614763 2.351546 4.944187 5.069181 30 C 6.923751 2.342259 3.608190 4.795849 4.647345 31 C 5.599885 1.354631 4.065336 3.685038 3.638206 32 H 8.069196 6.889232 6.623320 4.774470 3.125357 33 H 6.765706 3.344413 4.896704 4.259871 2.133188 34 H 4.127234 4.781761 5.735785 0.974256 3.238421 35 H 2.848821 2.275477 6.230745 3.357448 4.114860 36 H 2.453914 7.229262 10.618206 6.047995 6.864925 37 H 4.432358 8.683863 11.343219 6.556000 7.250931 38 H 6.777355 10.756369 12.650043 7.952355 8.740644 39 H 7.114994 9.724797 9.754306 5.780472 7.443847 40 H 4.914954 7.361364 7.989610 3.627706 5.629803 41 H 6.571688 4.511215 2.587097 2.247709 3.718842 42 H 8.877673 4.500901 2.596491 5.987608 6.031075 43 H 7.363074 2.555090 4.506520 5.765268 5.380823 44 H 4.130945 2.333208 6.146289 3.360541 2.075383 45 H 3.541898 3.867868 6.737322 2.709474 2.045845 46 H 4.208351 4.652252 5.517075 2.615870 5.169965 47 H 3.467261 4.384669 6.609541 3.938389 5.954723 48 H 4.613196 3.474772 4.914451 3.348091 5.237618 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.472942 6.431730 0.000000 9 N 9.128702 11.227010 7.624314 0.000000 10 C 1.320051 1.359440 5.759314 9.917047 0.000000 11 C 2.203406 1.321499 5.649781 11.283523 2.088230 12 C 2.438195 3.602022 3.345491 9.962258 3.474990 13 C 3.300610 4.375963 2.955663 9.967444 4.273123 14 C 4.630465 5.868199 2.474340 10.036655 5.726758 15 C 5.748303 6.878660 3.182337 10.375304 6.761138 16 C 4.756849 6.436701 1.302943 8.885055 6.015726 17 C 6.083490 8.071505 2.305141 7.760274 7.401577 18 C 5.280586 7.384507 1.379647 6.862064 6.587620 19 C 8.206442 10.360672 6.482069 1.159855 9.079893 20 C 5.645210 7.872688 2.463316 5.387470 6.875984 21 C 6.530224 8.781304 3.726331 4.831206 7.723079 22 C 7.237605 9.493041 4.871032 3.508696 8.324705 23 C 7.161634 9.377023 5.079543 2.595298 8.154320 24 C 6.362060 8.529067 4.247540 3.509283 7.352467 25 C 5.552800 7.737928 2.868475 4.832040 6.672904 26 C 3.993385 4.276024 4.420668 11.308409 4.590010 27 C 4.333485 4.331919 5.187555 11.482206 4.665406 28 C 5.395325 4.861649 6.538617 12.796723 5.476415 29 C 6.089164 5.319259 7.208929 13.881708 6.153947 30 C 5.852983 5.269933 6.681985 13.747483 6.096740 31 C 4.873570 4.766942 5.351295 12.526105 5.363486 32 H 2.099289 2.151360 6.393251 9.637132 1.080834 33 H 3.231564 2.148729 6.123917 12.219884 3.147818 34 H 3.266138 5.015214 1.926478 8.129340 4.388785 35 H 5.106418 6.101195 3.316521 10.930760 6.141724 36 H 6.955218 8.969341 3.347914 7.718618 8.262445 37 H 6.895653 9.101018 4.065798 5.634870 8.113727 38 H 8.056082 10.295321 5.827862 3.491288 9.113214 39 H 6.623147 8.677204 4.887659 3.492290 7.491449 40 H 5.164970 7.235323 2.525454 5.645564 6.255591 41 H 4.126210 4.411367 4.937805 10.681240 4.472492 42 H 7.025217 6.026045 8.283639 14.884210 6.961657 43 H 6.652029 5.947330 7.440761 14.657190 6.870217 44 H 3.262611 3.968894 4.036981 10.875174 4.124928 45 H 2.522276 4.196034 2.737357 9.113500 3.755934 46 H 5.645026 6.909830 3.002255 9.651658 6.642897 47 H 6.656202 7.875426 3.486584 10.576396 7.732210 48 H 6.074746 6.861074 4.184858 11.331598 6.938872 11 12 13 14 15 11 C 0.000000 12 C 2.522714 0.000000 13 C 3.345952 1.553555 0.000000 14 C 4.760583 2.549290 1.563839 0.000000 15 C 5.839111 3.921333 2.560260 1.535517 0.000000 16 C 5.442980 2.968031 2.521219 1.506479 2.487522 17 C 7.220696 4.774870 4.810242 3.917146 4.684003 18 C 6.668070 4.355205 4.256250 3.668899 4.359721 19 C 10.329540 8.891770 8.888956 8.909407 9.277233 20 C 7.372010 5.318649 5.261217 4.931408 5.495174 21 C 8.340604 6.338539 6.491899 6.137548 6.787163 22 C 9.211365 7.410109 7.553945 7.334022 7.902611 23 C 9.214774 7.603500 7.587675 7.528122 7.942648 24 C 8.347681 6.779768 6.569697 6.589208 6.879353 25 C 7.383573 5.594583 5.322145 5.229832 5.568253 26 C 3.218311 2.512406 1.526218 2.538097 3.003533 27 C 3.605546 3.567733 2.533145 3.629266 3.682350 28 C 4.237260 4.702507 3.806443 4.778974 4.685025 29 C 4.539698 5.064353 4.351015 5.133807 5.126200 30 C 4.232724 4.383404 3.849071 4.427625 4.658895 31 C 3.575774 3.107890 2.562998 3.125090 3.625090 32 H 3.131874 4.461631 5.200922 6.636299 7.615654 33 H 1.080478 2.854961 3.538748 4.813045 5.838132 34 H 4.374185 2.655152 1.924544 2.488237 3.076062 35 H 4.872970 2.750107 2.166484 1.092116 2.154508 36 H 8.144671 5.732875 5.869264 4.953820 5.683916 37 H 8.578794 6.487848 6.781123 6.303479 7.067107 38 H 10.039035 8.262417 8.510325 8.263411 8.883017 39 H 8.601231 7.243017 6.914416 7.064466 7.216443 40 H 6.851133 5.129111 4.619234 4.608383 4.789590 41 H 3.912382 3.807798 2.725391 3.871176 3.833189 42 H 5.363192 6.108929 5.433868 6.185463 6.094071 43 H 4.887649 5.066481 4.698355 5.102196 5.371927 44 H 2.733848 1.090371 2.190336 2.808003 4.226910 45 H 3.309070 1.090316 2.180518 2.761838 4.198602 46 H 6.023179 4.220465 2.781737 2.169497 1.092031 47 H 6.795345 4.715417 3.510909 2.171546 1.092350 48 H 5.800463 4.242393 2.824845 2.173979 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431317 0.000000 18 C 2.226559 1.365992 0.000000 19 C 7.734912 6.613676 5.702213 0.000000 20 C 3.596571 2.537513 1.474679 4.227615 0.000000 21 C 4.716940 3.034779 2.503548 3.719591 1.400245 22 C 5.972920 4.411633 3.775464 2.453552 2.420878 23 C 6.316450 5.202727 4.266778 1.435443 2.792173 24 C 5.538473 4.939344 3.764797 2.453808 2.421005 25 C 4.155857 3.756632 2.486850 3.720129 1.399857 26 C 3.866642 6.243146 5.748640 10.259112 6.749720 27 C 4.882235 7.240984 6.555131 10.498755 7.364317 28 C 6.137909 8.534839 7.909166 11.834633 8.745841 29 C 6.585736 8.991408 8.551435 12.880092 9.539437 30 C 5.874172 8.214081 7.955377 12.694338 9.080014 31 C 4.527765 6.848256 6.598242 11.451556 7.747399 32 H 6.811806 8.020818 7.118451 8.895239 7.198214 33 H 5.697806 7.609184 7.193382 11.234708 8.049606 34 H 2.453235 4.195552 3.175781 7.072210 3.772565 35 H 2.120047 4.267285 4.329109 9.790088 5.699087 36 H 3.489723 1.079778 2.208769 6.611388 2.940054 37 H 4.822895 2.753566 2.729220 4.584751 2.161130 38 H 6.859534 5.077144 4.648624 2.675348 3.403678 39 H 6.179918 5.875687 4.633382 2.675759 3.403976 40 H 3.778625 4.023013 2.686496 4.593627 2.150927 41 H 4.904165 7.143617 6.283711 9.740887 6.905841 42 H 7.650928 10.059218 9.629280 13.898761 10.611342 43 H 6.517753 8.773114 8.654868 13.586048 9.854578 44 H 3.356437 5.095800 4.951337 9.788067 6.059562 45 H 2.579362 3.930773 3.508947 8.030040 4.423315 46 H 2.771822 4.805869 4.202491 8.590660 5.102973 47 H 2.697438 4.501064 4.416732 9.468515 5.611712 48 H 3.440355 5.716487 5.412540 10.249811 6.538557 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399685 0.000000 24 C 2.789222 2.426689 1.399139 0.000000 25 C 2.414385 2.789152 2.407578 1.386121 0.000000 26 C 8.006009 9.042613 8.998320 7.905024 6.702813 27 C 8.679148 9.581459 9.338047 8.132254 7.057038 28 C 10.062347 10.964768 10.698583 9.472650 8.421841 29 C 10.818476 11.820583 11.681275 10.510810 9.378504 30 C 10.293864 11.396509 11.419786 10.343425 9.121503 31 C 8.937357 10.064431 10.147878 9.122142 7.867822 32 H 7.956423 8.389990 8.114209 7.365349 6.877122 33 H 9.046814 10.005111 10.067357 9.182528 8.135119 34 H 5.091945 5.978574 5.818513 4.709409 3.527049 35 H 6.793378 8.061474 8.385741 7.534701 6.162448 36 H 2.942622 4.261967 5.272392 5.281484 4.281292 37 H 1.084400 2.133406 3.385694 3.873385 3.401968 38 H 2.146858 1.083863 2.157564 3.408461 3.872989 39 H 3.873195 3.408571 2.157005 1.083981 2.147641 40 H 3.395675 3.872704 3.390759 2.142451 1.083569 41 H 8.239361 9.026745 8.651395 7.392859 6.419480 42 H 11.896481 12.887444 12.720135 11.530027 10.419645 43 H 11.021422 12.176238 12.282876 11.252856 9.998197 44 H 6.996905 8.149245 8.469589 7.717640 6.493472 45 H 5.341664 6.429140 6.724705 6.024299 4.851519 46 H 6.461705 7.448861 7.319257 6.159592 4.928107 47 H 6.817028 7.974603 8.117510 7.145033 5.828666 48 H 7.844170 8.946320 8.938188 7.824801 6.542710 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825200 2.428898 1.384951 0.000000 30 C 2.443015 2.785970 2.380743 1.390395 0.000000 31 C 1.394881 2.378963 2.720508 2.394060 1.384309 32 H 5.560193 5.493293 6.270969 7.038451 7.091820 33 H 3.049538 3.542890 3.917699 3.899498 3.446032 34 H 3.196782 3.609134 4.993479 5.876981 5.634951 35 H 2.758423 4.040127 4.998664 5.055703 4.099473 36 H 7.296793 8.316175 9.604995 10.031194 9.209386 37 H 8.304652 9.118497 10.487311 11.129058 10.480118 38 H 10.013940 10.597598 11.981785 12.807467 12.337673 39 H 8.132105 8.174906 9.462260 10.593227 10.567461 40 H 5.898378 6.137812 7.480888 8.486455 8.320474 41 H 2.146028 1.081634 2.146000 3.402901 3.867498 42 H 3.908178 3.404864 2.147680 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162213 1.083387 44 H 2.752543 3.992742 4.928277 4.987521 4.058873 45 H 3.461352 4.469157 5.690072 6.121618 5.430933 46 H 3.332388 3.678429 4.770693 5.476147 5.248314 47 H 4.010198 4.743024 5.666768 5.989984 5.425555 48 H 2.668764 3.205892 3.956701 4.270961 3.875648 31 32 33 34 35 31 C 0.000000 32 H 6.400390 0.000000 33 H 2.984016 4.162694 0.000000 34 H 4.434794 5.024602 4.939216 0.000000 35 H 2.823830 7.125647 4.718251 3.491067 0.000000 36 H 7.845910 8.834850 8.538056 5.235773 5.212360 37 H 9.101456 8.414211 9.218550 5.622428 6.806261 38 H 10.990961 9.136459 10.836894 6.999298 8.928252 39 H 9.422641 7.413221 9.462620 4.996005 8.072205 40 H 7.124801 6.524211 7.562820 2.752474 5.623851 41 H 3.367017 5.155046 4.125697 3.169519 4.522623 42 H 3.386795 7.796959 4.661503 6.930391 6.062994 43 H 2.135598 7.884409 3.962106 6.556524 4.572168 44 H 2.821542 5.160970 2.696459 3.633612 2.562781 45 H 4.113802 4.605193 3.796819 2.539769 3.070234 46 H 4.258951 7.389614 6.179863 2.648070 3.061398 47 H 4.432710 8.586350 6.758260 3.889295 2.512528 48 H 3.076787 7.833455 5.640693 3.743062 2.474028 36 37 38 39 40 36 H 0.000000 37 H 2.336590 0.000000 38 H 4.726901 2.457402 0.000000 39 H 6.291850 4.957326 4.303442 0.000000 40 H 4.747475 4.298085 4.956549 2.472127 0.000000 41 H 8.219354 8.790218 10.065195 7.333019 5.455548 42 H 11.095120 12.212128 13.878834 11.571680 9.507895 43 H 9.719368 11.123976 13.085633 11.529291 9.238695 44 H 5.985904 7.000283 8.945457 8.242322 6.075890 45 H 4.836303 5.447331 7.241164 6.598859 4.561185 46 H 5.816730 6.899185 8.475805 6.380854 4.040764 47 H 5.393030 7.007435 8.908429 7.556058 5.157865 48 H 6.714302 8.125863 9.936824 8.085853 5.700288 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950477 2.518511 0.000000 44 H 4.475546 5.984466 4.538678 0.000000 45 H 4.538520 7.176782 6.087468 1.771965 0.000000 46 H 3.518048 6.436029 6.082746 4.762086 4.411239 47 H 4.911903 6.909445 6.005983 4.907010 4.852957 48 H 3.563905 5.172202 4.573843 4.424166 4.756208 46 47 48 46 H 0.000000 47 H 1.775967 0.000000 48 H 1.774626 1.771168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319164 0.0729739 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4784200387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4359639098 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000044 0.000003 -0.000016 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2210 1157. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 4 cycles NFock= 4 Conv=0.98D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000111 0.000001891 0.000001234 2 9 0.000000709 0.000001739 0.000001212 3 9 -0.000001532 -0.000000543 -0.000000676 4 8 -0.000000502 -0.000000426 -0.000000225 5 7 0.000001317 -0.000000475 0.000000297 6 7 0.000001608 -0.000001284 -0.000000550 7 7 0.000002276 -0.000001174 -0.000000452 8 7 0.000000002 0.000000238 0.000000087 9 7 0.000000218 -0.000003227 -0.000001693 10 6 0.000002059 -0.000001630 -0.000000876 11 6 0.000002168 -0.000000591 0.000000262 12 6 0.000000574 0.000000336 0.000000361 13 6 0.000000030 0.000000494 0.000000283 14 6 -0.000000829 0.000001201 0.000000544 15 6 -0.000001757 0.000001465 0.000000567 16 6 -0.000000548 0.000001301 0.000000349 17 6 0.000000111 0.000001425 0.000000887 18 6 -0.000000064 0.000000303 0.000000402 19 6 -0.000000234 -0.000002464 -0.000001704 20 6 0.000000074 -0.000000283 -0.000000108 21 6 0.000000317 -0.000000305 -0.000000320 22 6 0.000000210 -0.000001011 -0.000000298 23 6 0.000000021 -0.000001732 -0.000001417 24 6 -0.000000458 -0.000001868 -0.000001216 25 6 -0.000000849 -0.000001026 -0.000000731 26 6 -0.000000416 0.000000492 0.000000381 27 6 -0.000000863 0.000000020 -0.000000343 28 6 -0.000000885 0.000000039 -0.000000233 29 6 -0.000000839 0.000000746 0.000000327 30 6 -0.000000419 0.000001370 0.000000917 31 6 -0.000000483 0.000001362 0.000000749 32 1 0.000002360 -0.000002333 -0.000000911 33 1 0.000001740 -0.000000096 0.000000467 34 1 -0.000000375 -0.000000343 -0.000000378 35 1 -0.000000091 0.000001677 0.000001018 36 1 0.000000547 0.000001523 0.000000912 37 1 0.000001064 0.000000038 0.000000185 38 1 0.000000903 -0.000001177 -0.000000534 39 1 -0.000000959 -0.000002154 -0.000001604 40 1 -0.000001017 -0.000000922 -0.000000745 41 1 -0.000001092 -0.000000671 -0.000000564 42 1 -0.000000996 0.000000841 0.000000163 43 1 -0.000000030 0.000001892 0.000001205 44 1 0.000001407 0.000000755 0.000000923 45 1 0.000001227 0.000000332 0.000000464 46 1 -0.000001941 0.000000716 0.000000029 47 1 -0.000001971 0.000001931 0.000000724 48 1 -0.000001906 0.000001602 0.000000630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003227 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000432 RMS 0.000000095 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 DE= -1.50D-09 DEPred=-1.45D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00128 0.00213 0.00330 0.00388 Eigenvalues --- 0.00649 0.00671 0.00830 0.00945 0.01136 Eigenvalues --- 0.01244 0.01370 0.01464 0.01609 0.01650 Eigenvalues --- 0.01760 0.01904 0.01995 0.02037 0.02066 Eigenvalues --- 0.02078 0.02134 0.02178 0.02238 0.02245 Eigenvalues --- 0.02354 0.02472 0.02658 0.02721 0.02840 Eigenvalues --- 0.02910 0.03333 0.03441 0.04145 0.04216 Eigenvalues --- 0.04342 0.04709 0.04847 0.05063 0.05281 Eigenvalues --- 0.05398 0.05634 0.05888 0.06511 0.06665 Eigenvalues --- 0.07457 0.07762 0.08264 0.09200 0.10311 Eigenvalues --- 0.10630 0.10992 0.11751 0.12569 0.12872 Eigenvalues --- 0.13363 0.13959 0.14335 0.14492 0.14619 Eigenvalues --- 0.15134 0.15401 0.15659 0.15728 0.15949 Eigenvalues --- 0.16159 0.17079 0.17619 0.18559 0.19084 Eigenvalues --- 0.19271 0.19469 0.20215 0.20669 0.21155 Eigenvalues --- 0.21582 0.21943 0.22340 0.22672 0.23531 Eigenvalues --- 0.23662 0.23966 0.24213 0.24994 0.26096 Eigenvalues --- 0.26306 0.26831 0.27919 0.28111 0.29225 Eigenvalues --- 0.29794 0.31116 0.31271 0.32388 0.32905 Eigenvalues --- 0.33429 0.33985 0.34379 0.34699 0.34803 Eigenvalues --- 0.35053 0.35159 0.35293 0.35433 0.35530 Eigenvalues --- 0.35584 0.35662 0.36114 0.36213 0.36339 Eigenvalues --- 0.36644 0.37434 0.37864 0.38054 0.39077 Eigenvalues --- 0.39902 0.40880 0.41504 0.42286 0.42854 Eigenvalues --- 0.43895 0.44868 0.45009 0.45455 0.46408 Eigenvalues --- 0.47008 0.47083 0.48605 0.49120 0.49336 Eigenvalues --- 0.50137 0.51433 0.52281 0.53764 0.58516 Eigenvalues --- 0.59280 0.63821 1.24097 Eigenvalue 1 is 1.44D-08 Eigenvector: D17 D18 D19 D14 D15 1 -0.27345 -0.27097 -0.24692 -0.22915 -0.22667 D50 D52 D16 D48 D38 1 -0.21831 -0.21180 -0.20261 -0.20013 0.14222 En-DIIS/RFO-DIIS IScMMF= 0 using points: 269 268 267 266 265 RFO step: Lambda=-3.98701752D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.73300 0.01995 0.04526 0.00283 0.19895 Iteration 1 RMS(Cart)= 0.00001529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 0.00000 0.00000 3.27542 R2 3.24659 0.00000 0.00000 0.00000 0.00000 3.24658 R3 2.55988 0.00000 0.00000 0.00000 0.00000 2.55988 R4 2.54143 0.00000 0.00000 0.00000 0.00000 2.54143 R5 2.65403 0.00000 0.00000 0.00000 0.00000 2.65403 R6 1.84108 0.00000 0.00000 0.00000 0.00000 1.84107 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 0.00000 0.00001 0.00001 2.73565 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49727 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46221 0.00000 0.00000 0.00000 0.00000 2.46220 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 0.00000 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71259 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A9 2.00895 0.00000 0.00000 0.00000 0.00000 2.00895 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A17 1.86025 0.00000 0.00000 0.00000 0.00000 1.86024 A18 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A21 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A24 1.91502 0.00000 0.00000 -0.00001 0.00000 1.91502 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00000 0.00001 0.00001 1.92754 A27 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92283 0.00000 0.00000 0.00001 0.00001 1.92284 A34 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A38 1.89084 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14636 0.00000 0.00000 -0.00001 -0.00001 2.14635 A41 2.15197 0.00000 0.00000 0.00001 0.00001 2.15197 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24727 0.00000 0.00000 0.00000 0.00000 2.24727 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 A55 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A56 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A59 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A60 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A61 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08525 A65 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A66 2.09923 0.00000 0.00000 0.00000 0.00000 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13823 0.00000 0.00000 0.00000 0.00000 2.13823 A75 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 A76 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A77 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 0.00000 0.00000 0.00000 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08378 0.00000 0.00000 0.00000 0.00000 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00000 -0.00001 -0.00001 3.14148 A85 3.14191 0.00000 0.00000 -0.00001 -0.00001 3.14190 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11308 0.00000 0.00000 0.00000 0.00000 -3.11308 D5 1.26405 0.00000 0.00000 -0.00001 -0.00001 1.26404 D6 -0.84942 0.00000 0.00000 0.00000 0.00000 -0.84942 D7 -2.95043 0.00000 0.00000 0.00000 0.00000 -2.95044 D8 0.00509 0.00000 0.00000 0.00000 0.00000 0.00509 D9 3.08665 0.00000 0.00000 -0.00001 -0.00001 3.08664 D10 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D11 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D12 -3.08129 0.00000 0.00000 0.00001 0.00001 -3.08129 D13 0.06780 0.00000 0.00000 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3.10870 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00193 0.00000 0.00000 0.00001 0.00001 -0.00192 D109 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D110 -0.00042 0.00000 0.00000 -0.00001 -0.00001 -0.00043 D111 0.00240 0.00000 0.00000 -0.00001 -0.00001 0.00239 D112 -3.13721 0.00000 0.00000 -0.00001 -0.00001 -3.13722 D113 -3.14043 0.00000 0.00000 0.00001 0.00001 -3.14042 D114 0.00061 0.00000 0.00000 0.00001 0.00001 0.00062 D115 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00082 D116 3.14021 0.00000 0.00000 0.00001 0.00001 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00068 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 -0.00001 -0.00001 3.13176 D122 0.00072 0.00000 0.00000 -0.00001 -0.00001 0.00071 D123 -0.00873 0.00000 0.00000 -0.00001 -0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.207202D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927610 6.677156 2 9 0 -2.007183 10.812285 2.835668 3 9 0 2.411871 9.469715 -0.000250 4 8 0 1.072973 8.393431 4.471010 5 7 0 1.117306 11.169542 5.084517 6 7 0 2.151600 10.906387 5.915085 7 7 0 2.700001 12.550426 4.462593 8 7 0 -0.511361 7.358194 6.486201 9 7 0 3.789794 4.282057 11.978699 10 6 0 3.071528 11.758997 5.503596 11 6 0 1.464434 12.144995 4.227292 12 6 0 -0.104893 10.396095 5.145254 13 6 0 -0.064512 9.169005 4.193334 14 6 0 -1.365200 8.319388 4.372097 15 6 0 -1.373731 7.104181 3.433478 16 6 0 -1.499353 7.859261 5.800298 17 6 0 -2.209264 7.235637 8.040484 18 6 0 -0.890935 7.007123 7.765304 19 6 0 2.997877 4.744393 11.268503 20 6 0 0.109705 6.429046 8.681394 21 6 0 -0.108397 6.398508 10.064212 22 6 0 0.832825 5.843691 10.916369 23 6 0 2.017542 5.316298 10.389662 24 6 0 2.251335 5.349080 9.010584 25 6 0 1.300653 5.902724 8.167365 26 6 0 0.062354 9.652418 2.751269 27 6 0 1.187879 9.325579 1.997016 28 6 0 1.313113 9.799861 0.701463 29 6 0 0.352736 10.600426 0.105760 30 6 0 -0.775804 10.932657 0.846853 31 6 0 -0.899419 10.457765 2.141267 32 1 0 4.042505 11.816286 5.974898 33 1 0 0.795188 12.524345 3.468585 34 1 0 0.904883 7.946703 5.320333 35 1 0 -2.219825 8.956956 4.135793 36 1 0 -2.757780 7.022007 8.945700 37 1 0 -1.011593 6.825608 10.485809 38 1 0 0.658228 5.825516 11.985921 39 1 0 3.170085 4.940635 8.605512 40 1 0 1.475497 5.924426 7.098216 41 1 0 1.961238 8.705602 2.430000 42 1 0 0.485211 10.954006 -0.909459 43 1 0 -1.559174 11.555908 0.432588 44 1 0 -0.946168 11.045178 4.900601 45 1 0 -0.210372 10.061368 6.177542 46 1 0 -0.494508 6.482329 3.614576 47 1 0 -2.270296 6.502764 3.599906 48 1 0 -1.365050 7.426593 2.389905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904082 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649241 4.244120 4.789906 0.000000 5 N 5.471788 3.866184 5.515448 2.843439 0.000000 6 N 5.993313 5.175629 6.092861 3.092529 1.352353 7 N 7.660542 5.274997 5.430540 4.464067 2.190560 8 N 2.553187 5.243530 7.421445 2.764566 4.375345 9 N 9.348873 12.642936 13.126526 8.980529 10.104919 10 C 7.268709 5.814414 5.997356 4.048146 2.083764 11 C 6.607273 3.970499 5.091844 3.779798 1.344188 12 C 4.096433 3.020945 5.802455 2.419222 1.447646 13 C 4.035582 2.884024 4.879452 1.404454 2.488584 14 C 2.848897 2.997880 5.891259 2.441302 3.846265 15 C 3.717688 3.809025 5.631787 2.953811 5.045627 16 C 1.733278 4.215124 7.178969 2.944352 4.279861 17 C 1.718018 6.318494 9.539361 4.985451 5.939649 18 C 2.539615 6.326656 8.790718 4.078132 5.342788 19 C 8.191631 11.531810 12.233432 7.951518 9.113769 20 C 3.986083 7.607004 9.482436 4.744895 6.035320 21 C 4.704327 8.679784 10.820234 6.054689 7.004461 22 C 6.078640 9.902035 11.610943 6.935524 7.902918 23 C 6.760640 10.171879 11.196278 6.737314 7.950815 24 C 6.292517 9.279610 9.909619 5.591453 7.111808 25 C 4.975494 7.966967 8.981546 4.463015 6.105485 26 C 5.265184 2.373900 3.622770 2.358794 2.976346 27 C 6.429385 3.622437 2.346914 2.646271 3.596921 28 C 7.599739 4.074825 1.344867 4.030533 4.596252 29 C 7.843501 3.614762 2.351549 4.944186 5.069170 30 C 6.923747 2.342257 3.608193 4.795848 4.647340 31 C 5.599881 1.354629 4.065338 3.685038 3.638204 32 H 8.069199 6.889231 6.623273 4.774487 3.125356 33 H 6.765690 3.344401 4.896656 4.259867 2.133187 34 H 4.127237 4.781762 5.735781 0.974254 3.238430 35 H 2.848812 2.275475 6.230761 3.357447 4.114858 36 H 2.453914 7.229252 10.618219 6.048001 6.864916 37 H 4.432363 8.683861 11.343229 6.556012 7.250926 38 H 6.777357 10.756366 12.650049 7.952364 8.740638 39 H 7.114987 9.724786 9.754311 5.780465 7.443829 40 H 4.914942 7.361354 7.989624 3.627702 5.629789 41 H 6.571693 4.511214 2.587094 2.247707 3.718828 42 H 8.877674 4.500899 2.596497 5.987609 6.031065 43 H 7.363068 2.555090 4.506523 5.765268 5.380824 44 H 4.130922 2.333225 6.146288 3.360542 2.075383 45 H 3.541897 3.867884 6.737308 2.709472 2.045845 46 H 4.208352 4.652247 5.517108 2.615873 5.169975 47 H 3.467250 4.384662 6.609585 3.938387 5.954724 48 H 4.613182 3.474759 4.914502 3.348094 5.237622 6 7 8 9 10 6 N 0.000000 7 N 2.261269 0.000000 8 N 4.472942 6.431726 0.000000 9 N 9.128682 11.226995 7.624310 0.000000 10 C 1.320051 1.359441 5.759312 9.917030 0.000000 11 C 2.203405 1.321501 5.649770 11.283501 2.088228 12 C 2.438196 3.602026 3.345474 9.962230 3.474991 13 C 3.300618 4.375962 2.955663 9.967439 4.273125 14 C 4.630471 5.868196 2.474342 10.036653 5.726758 15 C 5.748313 6.878659 3.182345 10.375316 6.761141 16 C 4.756849 6.436696 1.302942 8.885050 6.015724 17 C 6.083491 8.071504 2.305145 7.760275 7.401578 18 C 5.280586 7.384505 1.379650 6.862063 6.587621 19 C 8.206427 10.360660 6.482062 1.159856 9.079881 20 C 5.645209 7.872687 2.463314 5.387470 6.875985 21 C 6.530223 8.781305 3.726331 4.831202 7.723081 22 C 7.237603 9.493042 4.871031 3.508690 8.324707 23 C 7.161627 9.377020 5.079538 2.595297 8.154318 24 C 6.362053 8.529062 4.247534 3.509288 7.352463 25 C 5.552794 7.737923 2.868468 4.832044 6.672900 26 C 3.993385 4.276010 4.420670 11.308406 4.590001 27 C 4.333472 4.331884 5.187562 11.482207 4.665379 28 C 5.395305 4.861601 6.538626 12.796725 5.476379 29 C 6.089153 5.319224 7.208936 13.881709 6.153922 30 C 5.852979 5.269912 6.681987 13.747478 6.096726 31 C 4.873570 4.766929 5.351297 12.526099 5.363477 32 H 2.099289 2.151359 6.393255 9.637120 1.080835 33 H 3.231564 2.148731 6.123903 12.219861 3.147817 34 H 3.266155 5.015220 1.926483 8.129340 4.388796 35 H 5.106420 6.101190 3.316519 10.930753 6.141722 36 H 6.955217 8.969338 3.347918 7.718623 8.262444 37 H 6.895655 9.101021 4.065802 5.634864 8.113732 38 H 8.056082 10.295324 5.827861 3.491278 9.113218 39 H 6.623134 8.677192 4.887650 3.492300 7.491438 40 H 5.164963 7.235315 2.525442 5.645571 6.255585 41 H 4.126198 4.411335 4.937815 10.681246 4.472467 42 H 7.025207 6.026010 8.283647 14.884213 6.961633 43 H 6.652030 5.947317 7.440762 14.657185 6.870209 44 H 3.262608 3.968900 4.036959 10.875137 4.124927 45 H 2.522271 4.196037 2.737336 9.113461 3.755931 46 H 5.645044 6.909835 3.002275 9.651684 6.642909 47 H 6.656209 7.875423 3.486590 10.576408 7.732213 48 H 6.074758 6.861074 4.184865 11.331614 6.938878 11 12 13 14 15 11 C 0.000000 12 C 2.522715 0.000000 13 C 3.345946 1.553555 0.000000 14 C 4.760574 2.549286 1.563839 0.000000 15 C 5.839103 3.921329 2.560260 1.535515 0.000000 16 C 5.442968 2.968018 2.521216 1.506477 2.487521 17 C 7.220686 4.774855 4.810243 3.917146 4.684005 18 C 6.668060 4.355188 4.256251 3.668900 4.359728 19 C 10.329521 8.891744 8.888950 8.909403 9.277239 20 C 7.372000 5.318630 5.261217 4.931408 5.495181 21 C 8.340596 6.338522 6.491901 6.137550 6.787170 22 C 9.211357 7.410092 7.553947 7.334023 7.902618 23 C 9.214762 7.603479 7.587673 7.528120 7.942654 24 C 8.347668 6.779746 6.569693 6.589205 6.879360 25 C 7.383560 5.594560 5.322141 5.229829 5.568260 26 C 3.218294 2.512407 1.526216 2.538102 3.003541 27 C 3.605513 3.567725 2.533143 3.629275 3.682374 28 C 4.237219 4.702501 3.806442 4.778987 4.685053 29 C 4.539669 5.064353 4.351015 5.133816 5.126219 30 C 4.232706 4.383408 3.849070 4.427629 4.658902 31 C 3.575759 3.107895 2.562997 3.125093 3.625094 32 H 3.131872 4.461632 5.200929 6.636305 7.615665 33 H 1.080478 2.854962 3.538737 4.813032 5.838118 34 H 4.374185 2.655151 1.924545 2.488237 3.076060 35 H 4.872960 2.750104 2.166483 1.092115 2.154506 36 H 8.144659 5.732859 5.869265 4.953819 5.683919 37 H 8.578789 6.487836 6.781128 6.303483 7.067115 38 H 10.039029 8.262401 8.510327 8.263412 8.883024 39 H 8.601212 7.242990 6.914408 7.064459 7.216448 40 H 6.851117 5.129085 4.619226 4.608376 4.789595 41 H 3.912352 3.807790 2.725391 3.871187 3.833215 42 H 5.363166 6.108931 5.433869 6.185472 6.094089 43 H 4.887639 5.066490 4.698355 5.102198 5.371928 44 H 2.733852 1.090371 2.190336 2.807995 4.226904 45 H 3.309071 1.090315 2.180520 2.761839 4.198600 46 H 6.023178 4.220467 2.781742 2.169500 1.092030 47 H 6.795337 4.715411 3.510909 2.171544 1.092351 48 H 5.800456 4.242391 2.824846 2.173974 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431320 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734905 6.613677 5.702211 0.000000 20 C 3.596568 2.537513 1.474678 4.227615 0.000000 21 C 4.716940 3.034782 2.503549 3.719590 1.400245 22 C 5.972919 4.411636 3.775464 2.453549 2.420879 23 C 6.316445 5.202729 4.266777 1.435442 2.792173 24 C 5.538466 4.939345 3.764796 2.453807 2.421006 25 C 4.155849 3.756631 2.486848 3.720128 1.399857 26 C 3.866642 6.243147 5.748643 10.259107 6.749722 27 C 4.882239 7.240991 6.555139 10.498754 7.364324 28 C 6.137916 8.534848 7.909176 11.834632 8.745850 29 C 6.585741 8.991413 8.551442 12.880090 9.539443 30 C 5.874172 8.214079 7.955378 12.694332 9.080015 31 C 4.527765 6.848254 6.598242 11.451549 7.747398 32 H 6.811808 8.020824 7.118457 8.895233 7.198221 33 H 5.697791 7.609168 7.193368 11.234688 8.049592 34 H 2.453235 4.195563 3.175792 7.072209 3.772575 35 H 2.120045 4.267278 4.329104 9.790079 5.699081 36 H 3.489726 1.079779 2.208770 6.611394 2.940056 37 H 4.822900 2.753570 2.729222 4.584749 2.161130 38 H 6.859534 5.077147 4.648624 2.675345 3.403678 39 H 6.179907 5.875686 4.633379 2.675760 3.403976 40 H 3.778612 4.023010 2.686492 4.593628 2.150926 41 H 4.904171 7.143628 6.283724 9.740889 6.905853 42 H 7.650933 10.059223 9.629288 13.898761 10.611350 43 H 6.517752 8.773110 8.654867 13.586041 9.854577 44 H 3.356418 5.095771 4.951309 9.788032 6.059533 45 H 2.579353 3.930761 3.508926 8.030004 4.423289 46 H 2.771829 4.805885 4.202512 8.590680 5.102995 47 H 2.697436 4.501063 4.416736 9.468521 5.611717 48 H 3.440351 5.716485 5.412546 10.249821 6.538565 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407637 1.399685 0.000000 24 C 2.789223 2.426689 1.399139 0.000000 25 C 2.414385 2.789152 2.407578 1.386122 0.000000 26 C 8.006012 9.042615 8.998319 7.905022 6.702812 27 C 8.679155 9.581464 9.338050 8.132258 7.057044 28 C 10.062354 10.964773 10.698587 9.472656 8.421848 29 C 10.818481 11.820587 11.681277 10.510814 9.378509 30 C 10.293864 11.396508 11.419785 10.343423 9.121502 31 C 8.937357 10.064431 10.147875 9.122140 7.867819 32 H 7.956431 8.389998 8.114214 7.365353 6.877127 33 H 9.046803 10.005100 10.067343 9.182513 8.135103 34 H 5.091957 5.978584 5.818517 4.709409 3.527049 35 H 6.793374 8.061470 8.385735 7.534695 6.162441 36 H 2.942627 4.261973 5.272398 5.281489 4.281294 37 H 1.084399 2.133406 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408461 3.872988 39 H 3.873196 3.408571 2.157005 1.083981 2.147641 40 H 3.395675 3.872704 3.390760 2.142452 1.083569 41 H 8.239373 9.026755 8.651403 7.392867 6.419490 42 H 11.896487 12.887450 12.720139 11.530033 10.419652 43 H 11.021421 12.176237 12.282873 11.252854 9.998195 44 H 6.996876 8.149217 8.469560 7.717611 6.493442 45 H 5.341642 6.429116 6.724674 6.024266 4.851485 46 H 6.461727 7.448883 7.319277 6.159611 4.928127 47 H 6.817033 7.974608 8.117515 7.145038 5.828671 48 H 7.844177 8.946329 8.938198 7.824812 6.542721 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825201 2.428899 1.384952 0.000000 30 C 2.443015 2.785969 2.380744 1.390395 0.000000 31 C 1.394881 2.378963 2.720509 2.394062 1.384308 32 H 5.560190 5.493273 6.270938 7.038430 7.091809 33 H 3.049517 3.542855 3.917656 3.899464 3.446008 34 H 3.196781 3.609131 4.993477 5.876980 5.634949 35 H 2.758427 4.040136 4.998677 5.055713 4.099478 36 H 7.296793 8.316181 9.605003 10.031198 9.209382 37 H 8.304657 9.118505 10.487319 11.129064 10.480120 38 H 10.013942 10.597603 11.981790 12.807471 12.337673 39 H 8.132099 8.174906 9.462262 10.593227 10.567457 40 H 5.898376 6.137817 7.480896 8.486460 8.320472 41 H 2.146028 1.081634 2.145999 3.402900 3.867497 42 H 3.908180 3.404867 2.147683 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162212 1.083387 44 H 2.752550 3.992742 4.928279 4.987531 4.058887 45 H 3.461353 4.469148 5.690064 6.121618 5.430939 46 H 3.332395 3.678451 4.770717 5.476161 5.248318 47 H 4.010207 4.743049 5.666802 5.990007 5.425565 48 H 2.668775 3.205925 3.956741 4.270987 3.875655 31 32 33 34 35 31 C 0.000000 32 H 6.400384 0.000000 33 H 2.983994 4.162694 0.000000 34 H 4.434794 5.024620 4.939212 0.000000 35 H 2.823834 7.125648 4.718235 3.491067 0.000000 36 H 7.845907 8.834854 8.538038 5.235785 5.212353 37 H 9.101457 8.414220 9.218541 5.622443 6.806259 38 H 10.990960 9.136468 10.836885 6.999309 8.928248 39 H 9.422635 7.413219 9.462600 4.995996 8.072196 40 H 7.124796 6.524215 7.562801 2.752466 5.623841 41 H 3.367016 5.155029 4.125667 3.169517 4.522632 42 H 3.386795 7.796938 4.661472 6.930391 6.063003 43 H 2.135598 7.884403 3.962092 6.556523 4.572171 44 H 2.821554 5.160967 2.696466 3.633609 2.562773 45 H 4.113810 4.605189 3.796822 2.539765 3.070239 46 H 4.258954 7.389635 6.179854 2.648073 3.061400 47 H 4.432716 8.586359 6.758245 3.889291 2.512525 48 H 3.076790 7.833468 5.640679 3.743062 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336595 0.000000 38 H 4.726907 2.457402 0.000000 39 H 6.291854 4.957325 4.303441 0.000000 40 H 4.747474 4.298085 4.956549 2.472128 0.000000 41 H 8.219365 8.790231 10.065205 7.333023 5.455558 42 H 11.095124 12.212134 13.878839 11.571683 9.507902 43 H 9.719362 11.123976 13.085633 11.529285 9.238691 44 H 5.985872 7.000257 8.945430 8.242290 6.075860 45 H 4.836290 5.447317 7.241144 6.598820 4.561148 46 H 5.816746 6.899207 8.475826 6.380870 4.040782 47 H 5.393030 7.007440 8.908432 7.556062 5.157868 48 H 6.714300 8.125870 9.936831 8.085864 5.700298 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950475 2.518509 0.000000 44 H 4.475545 5.984477 4.538697 0.000000 45 H 4.538508 7.176784 6.087481 1.771964 0.000000 46 H 3.518075 6.436043 6.082744 4.762085 4.411241 47 H 4.911930 6.909468 6.005986 4.907001 4.852953 48 H 3.563940 5.172226 4.573841 4.424163 4.756207 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771167 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319171 0.0729740 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4793643284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4369081429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Isavuconazole_GALJUC_2113413_wB97XD_opt_methanol.chk" B after Tr= 0.000032 0.000002 -0.000002 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3605 3438. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3640. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2908 1512. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99728022 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000609 0.000002474 0.000000820 2 9 -0.000000442 0.000002018 0.000002032 3 9 -0.000002778 -0.000000365 -0.000000135 4 8 -0.000000525 0.000000921 -0.000001982 5 7 -0.000000320 -0.000002416 0.000000440 6 7 0.000002136 -0.000001381 -0.000000817 7 7 -0.000000236 -0.000003083 0.000000282 8 7 -0.000000438 -0.000000316 0.000001886 9 7 -0.000000950 -0.000002836 -0.000003324 10 6 0.000003275 -0.000000156 -0.000000221 11 6 0.000003457 0.000001463 -0.000000854 12 6 0.000002323 0.000001787 -0.000000428 13 6 0.000000792 -0.000000381 0.000001964 14 6 0.000000205 0.000001820 0.000000251 15 6 -0.000002678 0.000000655 -0.000000216 16 6 -0.000002501 0.000001279 0.000001384 17 6 0.000000967 0.000001237 0.000000423 18 6 0.000000707 0.000000496 -0.000000850 19 6 0.000001145 -0.000003272 0.000000591 20 6 0.000000610 -0.000000296 0.000000398 21 6 0.000001082 -0.000001116 -0.000000087 22 6 -0.000000228 -0.000000735 -0.000001415 23 6 -0.000000148 -0.000001383 -0.000001833 24 6 -0.000001529 -0.000000786 -0.000001496 25 6 -0.000000349 -0.000001683 -0.000000664 26 6 -0.000001032 0.000001245 0.000000488 27 6 -0.000000068 -0.000000202 -0.000001576 28 6 -0.000001218 -0.000000021 -0.000001090 29 6 -0.000000616 0.000000532 0.000001071 30 6 0.000000509 0.000001196 0.000000092 31 6 0.000000279 0.000000634 0.000000300 32 1 0.000002275 -0.000002827 -0.000001213 33 1 0.000002074 -0.000000306 0.000000634 34 1 -0.000000825 -0.000000847 0.000001237 35 1 -0.000000321 0.000001745 0.000000917 36 1 0.000000715 0.000001368 0.000000597 37 1 0.000000648 0.000000247 0.000000364 38 1 0.000000967 -0.000000999 -0.000000045 39 1 -0.000000527 -0.000002565 -0.000001776 40 1 -0.000000897 -0.000000994 -0.000000359 41 1 -0.000000874 -0.000000613 -0.000000153 42 1 -0.000000748 0.000000758 0.000000522 43 1 -0.000000151 0.000002049 0.000001358 44 1 0.000000839 0.000000996 0.000000697 45 1 0.000001124 0.000000062 0.000000607 46 1 -0.000001647 0.000000989 0.000000394 47 1 -0.000001773 0.000002023 0.000000712 48 1 -0.000001701 0.000001584 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003457 RMS 0.000001334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001717 RMS 0.000000447 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 DE= 2.55D-10 DEPred=-7.21D-12 R=-3.54D+01 Trust test=-3.54D+01 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00203 0.00276 0.00395 0.00528 Eigenvalues --- 0.00701 0.00732 0.00886 0.00943 0.01135 Eigenvalues --- 0.01316 0.01502 0.01526 0.01621 0.01712 Eigenvalues --- 0.01883 0.01931 0.01980 0.02018 0.02069 Eigenvalues --- 0.02120 0.02175 0.02227 0.02321 0.02354 Eigenvalues --- 0.02388 0.02430 0.02492 0.02668 0.02796 Eigenvalues --- 0.02933 0.03166 0.03776 0.04057 0.04280 Eigenvalues --- 0.04636 0.04831 0.04889 0.05026 0.05259 Eigenvalues --- 0.05405 0.05521 0.06238 0.06571 0.06979 Eigenvalues --- 0.07237 0.07610 0.08517 0.08854 0.10275 Eigenvalues --- 0.10689 0.11140 0.12152 0.12829 0.13214 Eigenvalues --- 0.13557 0.13952 0.14334 0.14474 0.14961 Eigenvalues --- 0.15094 0.15316 0.15568 0.15673 0.15981 Eigenvalues --- 0.16189 0.17263 0.17852 0.18711 0.19223 Eigenvalues --- 0.19595 0.19938 0.20155 0.20648 0.21070 Eigenvalues --- 0.21687 0.21942 0.22180 0.22727 0.22834 Eigenvalues --- 0.23754 0.23907 0.24574 0.24701 0.25935 Eigenvalues --- 0.26644 0.26890 0.28088 0.28521 0.29379 Eigenvalues --- 0.30141 0.30569 0.30957 0.32018 0.32899 Eigenvalues --- 0.33416 0.33915 0.34419 0.34497 0.34660 Eigenvalues --- 0.34905 0.35143 0.35240 0.35328 0.35488 Eigenvalues --- 0.35507 0.35638 0.35799 0.36217 0.36235 Eigenvalues --- 0.36844 0.37209 0.38185 0.38305 0.38841 Eigenvalues --- 0.39548 0.40565 0.41253 0.42419 0.43064 Eigenvalues --- 0.43179 0.43953 0.44638 0.45029 0.45814 Eigenvalues --- 0.46139 0.47953 0.48072 0.49053 0.49418 Eigenvalues --- 0.50122 0.50772 0.51686 0.53126 0.56982 Eigenvalues --- 0.59284 0.63237 1.24823 Eigenvalue 1 is 2.21D-07 Eigenvector: D30 D33 D36 D31 D32 1 0.30207 0.29617 0.27491 0.24547 0.23996 D34 D35 D37 D38 D77 1 0.23957 0.23406 0.21830 0.21280 0.14862 En-DIIS/RFO-DIIS IScMMF= 0 using points: 270 269 268 267 266 RFO step: Lambda=-9.65331135D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.01766 0.63081 0.02815 0.31456 0.00882 Iteration 1 RMS(Cart)= 0.00009431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27542 0.00000 0.00000 -0.00001 -0.00001 3.27541 R2 3.24658 0.00000 0.00000 -0.00001 0.00000 3.24658 R3 2.55988 0.00000 0.00000 -0.00001 -0.00001 2.55987 R4 2.54143 0.00000 0.00000 0.00001 0.00001 2.54144 R5 2.65403 0.00000 0.00000 0.00002 0.00001 2.65404 R6 1.84107 0.00000 0.00000 0.00001 0.00001 1.84109 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55557 R8 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R9 2.73565 0.00000 -0.00001 0.00001 0.00000 2.73566 R10 2.49454 0.00000 0.00000 0.00001 0.00001 2.49454 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49727 0.00000 -0.00001 0.00002 0.00001 2.49729 R13 2.46220 0.00000 0.00000 0.00001 0.00001 2.46222 R14 2.60716 0.00000 0.00000 0.00000 -0.00001 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 -0.00001 -0.00001 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00002 0.00002 2.95525 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90170 0.00000 0.00000 -0.00002 -0.00001 2.90169 R24 2.84683 0.00000 0.00000 0.00000 0.00001 2.84684 R25 2.06380 0.00000 0.00000 -0.00002 -0.00002 2.06378 R26 2.06364 0.00000 0.00000 0.00001 0.00001 2.06365 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71259 0.00000 0.00000 0.00003 0.00003 2.71262 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64535 0.00000 0.00000 -0.00001 -0.00001 2.64534 R35 2.61841 0.00000 0.00000 0.00001 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00001 0.00001 2.61940 R41 2.04843 0.00000 0.00000 0.00000 0.00001 2.04843 R42 2.04765 0.00000 0.00000 -0.00001 -0.00001 2.04764 R43 2.63380 0.00000 0.00000 0.00001 0.00001 2.63381 R44 2.63594 0.00000 0.00000 0.00002 0.00002 2.63596 R45 2.61786 0.00000 0.00000 -0.00001 -0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 -0.00001 -0.00001 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00001 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00001 0.00001 1.56333 A2 1.86067 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0.00000 0.00000 -0.00004 -0.00004 -3.13856 D50 2.04339 0.00000 0.00001 0.00000 0.00001 2.04341 D51 -1.06627 0.00000 0.00000 -0.00001 -0.00001 -1.06628 D52 -2.13109 0.00000 0.00001 0.00001 0.00002 -2.13107 D53 1.04243 0.00000 0.00000 -0.00001 0.00000 1.04243 D54 1.00700 0.00000 0.00001 0.00001 0.00002 1.00702 D55 3.10348 0.00000 0.00001 0.00001 0.00002 3.10350 D56 -1.08918 0.00000 0.00001 -0.00001 0.00001 -1.08917 D57 -1.13159 0.00000 0.00001 0.00000 0.00001 -1.13158 D58 0.96490 0.00000 0.00001 0.00000 0.00001 0.96490 D59 3.05542 0.00000 0.00001 -0.00001 0.00000 3.05542 D60 3.08497 0.00000 0.00001 -0.00002 -0.00001 3.08496 D61 -1.10174 0.00000 0.00001 -0.00002 -0.00001 -1.10175 D62 0.98879 0.00000 0.00001 -0.00003 -0.00002 0.98877 D63 2.36969 0.00000 -0.00001 0.00001 0.00001 2.36970 D64 -0.78748 0.00000 -0.00001 0.00001 0.00000 -0.78748 D65 -1.76457 0.00000 -0.00001 0.00001 0.00000 -1.76457 D66 1.36145 0.00000 -0.00001 0.00000 -0.00001 1.36144 D67 0.30966 0.00000 -0.00001 0.00002 0.00001 0.30967 D68 -2.84751 0.00000 -0.00001 0.00001 0.00000 -2.84750 D69 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01465 D70 3.13765 0.00000 0.00000 0.00003 0.00003 3.13767 D71 3.10444 0.00000 0.00000 -0.00004 -0.00004 3.10439 D72 -0.02644 0.00000 -0.00001 -0.00002 -0.00003 -0.02647 D73 2.83200 0.00000 0.00000 0.00001 0.00001 2.83201 D74 -0.30738 0.00000 0.00000 0.00004 0.00005 -0.30734 D75 -0.32079 0.00000 0.00001 -0.00002 -0.00001 -0.32080 D76 2.82301 0.00000 0.00001 0.00002 0.00003 2.82303 D77 3.13257 0.00000 0.00000 0.00008 0.00008 3.13265 D78 -0.02757 0.00000 0.00000 0.00005 0.00005 -0.02752 D79 -0.01122 0.00000 0.00000 0.00004 0.00004 -0.01118 D80 3.11183 0.00000 0.00000 0.00001 0.00001 3.11184 D81 -3.13621 0.00000 0.00000 -0.00008 -0.00008 -3.13629 D82 -0.00112 0.00000 0.00000 -0.00006 -0.00006 -0.00118 D83 0.00755 0.00000 0.00000 -0.00004 -0.00004 0.00751 D84 -3.14055 0.00000 0.00000 -0.00002 -0.00002 -3.14057 D85 0.00728 0.00000 0.00000 -0.00002 -0.00003 0.00725 D86 3.13921 0.00000 0.00000 -0.00006 -0.00006 3.13915 D87 -3.11601 0.00000 0.00000 0.00000 0.00000 -3.11601 D88 0.01591 0.00000 0.00000 -0.00003 -0.00003 0.01589 D89 3.13798 0.00000 0.00001 -0.00002 -0.00001 3.13797 D90 0.00041 0.00000 0.00000 0.00001 0.00001 0.00042 D91 0.00603 0.00000 0.00001 0.00001 0.00002 0.00606 D92 -3.13154 0.00000 0.00000 0.00004 0.00005 -3.13149 D93 -3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14158 D94 0.00315 0.00000 -0.00001 0.00002 0.00002 0.00317 D95 -0.00402 0.00000 0.00000 -0.00001 -0.00002 -0.00404 D96 3.14072 0.00000 0.00000 -0.00001 -0.00001 3.14071 D97 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00002 D98 -3.13508 0.00000 0.00000 0.00001 0.00001 -3.13507 D99 3.13842 0.00000 0.00000 0.00003 0.00002 3.13844 D100 0.00335 0.00000 0.00000 0.00001 0.00000 0.00335 D101 -3.10963 0.00000 -0.00001 -0.00004 -0.00005 -3.10968 D102 0.02719 0.00000 -0.00001 -0.00001 -0.00002 0.02717 D103 0.00175 0.00000 0.00000 -0.00003 -0.00003 0.00172 D104 3.13857 0.00000 0.00000 0.00001 0.00000 3.13857 D105 -0.02217 0.00000 0.00000 0.00006 0.00006 -0.02211 D106 3.10870 0.00000 0.00000 0.00002 0.00002 3.10872 D107 -3.13279 0.00000 -0.00001 0.00005 0.00004 -3.13275 D108 -0.00192 0.00000 -0.00001 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 0.00001 0.00002 0.00003 3.13920 D110 -0.00043 0.00000 0.00001 0.00003 0.00004 -0.00039 D111 0.00239 0.00000 0.00001 -0.00001 0.00000 0.00239 D112 -3.13722 0.00000 0.00001 0.00000 0.00001 -3.13721 D113 -3.14042 0.00000 -0.00001 0.00000 -0.00001 -3.14043 D114 0.00062 0.00000 -0.00001 -0.00006 -0.00006 0.00055 D115 -0.00082 0.00000 -0.00001 -0.00001 -0.00002 -0.00084 D116 3.14022 0.00000 -0.00001 -0.00006 -0.00007 3.14014 D117 0.00068 0.00000 0.00000 -0.00001 -0.00001 0.00067 D118 3.14116 0.00000 0.00000 -0.00004 -0.00004 3.14112 D119 -3.14035 0.00000 0.00000 0.00004 0.00004 -3.14031 D120 0.00012 0.00000 0.00000 0.00001 0.00002 0.00014 D121 3.13176 0.00000 0.00000 -0.00002 -0.00002 3.13174 D122 0.00071 0.00000 0.00001 0.00002 0.00002 0.00073 D123 -0.00874 0.00000 0.00000 0.00000 0.00001 -0.00873 D124 -3.13979 0.00000 0.00001 0.00004 0.00005 -3.13974 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000423 0.000006 NO RMS Displacement 0.000094 0.000004 NO Predicted change in Energy=-1.977543D-10 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7333 -DE/DX = 0.0 ! ! R2 R(1,17) 1.718 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3546 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3449 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4045 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9743 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3524 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3442 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4476 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3201 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3594 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3215 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3029 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3796 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1599 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0805 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5536 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0904 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0903 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5638 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5262 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5355 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5065 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0921 -DE/DX = 0.0 ! ! R26 R(15,46) 1.092 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0923 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0923 -DE/DX = 0.0 ! ! R29 R(17,18) 1.366 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0798 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4747 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4355 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4002 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3999 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3856 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0844 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3997 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0839 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3991 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3861 -DE/DX = 0.0 ! ! R41 R(24,39) 1.084 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0836 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3938 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3949 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3853 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0816 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3849 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3904 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0832 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3843 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0834 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5721 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.6086 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.5949 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0626 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.2348 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.4661 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3139 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.1676 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.104 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.6254 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2693 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.52 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.8637 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.6148 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.9859 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.8997 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.5845 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.6569 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.8854 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6955 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.6393 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.5472 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.1228 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.7231 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.3251 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.4392 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.3884 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.388 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9961 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.7137 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.9895 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2861 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.1714 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3126 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.5094 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.7858 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.671 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.3369 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.7179 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.9787 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.298 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.349 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.8791 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7594 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.1868 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.2757 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5347 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.0877 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7726 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.1396 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.683 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.3374 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9712 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.6305 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.277 -DE/DX = 0.0 ! ! A56 A(23,22,38) 120.0902 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.856 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.9113 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.2323 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.6278 -DE/DX = 0.0 ! ! A61 A(23,24,39) 120.0752 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2968 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.684 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.4766 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8384 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.2781 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.5984 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0997 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9221 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.6809 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3964 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5401 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9478 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.5121 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.145 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.4661 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.3889 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2685 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.3691 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3624 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3917 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.5531 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0525 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.995 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0165 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0144 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.1993 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4622 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.364 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.4235 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -48.6691 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -169.0476 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.2923 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.8531 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.3499 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.9182 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.5459 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 3.8858 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.6881 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.6047 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.5092 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 85.1276 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -37.5796 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -154.6751 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.151 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.4478 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0487 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6401 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.2366 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.7849 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4879 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.6698 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.8675 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.6988 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.5796 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 176.1683 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.5765 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 176.2836 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.1277 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 59.1275 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -63.6734 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 57.9153 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 179.1705 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.7152 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 62.4285 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.363 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.242 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -58.6143 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.5942 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 58.6595 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.1968 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -60.9883 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.6541 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8262 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 117.0785 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.0936 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.1013 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.7266 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.6979 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.8174 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4049 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.8346 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.285 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.0626 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.7549 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.1255 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.6521 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.7735 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -45.1193 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.1022 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 78.005 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.7429 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -163.1499 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.8393 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.7754 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.8687 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.5165 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 162.2622 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -17.6091 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -18.3808 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 161.748 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.4875 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.577 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6405 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.295 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.6962 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.0675 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.43 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.9413 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.4156 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.86 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5342 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9102 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.7925 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0243 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.347 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4211 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) -179.9995 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1817 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2315 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9497 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) 0.0009 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6265 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8193 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.1919 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.1715 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.5567 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0987 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.827 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.2666 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.1163 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.4934 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.1105 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.8632 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0225 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.1369 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.7488 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9336 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0318 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0483 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.917 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0386 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.973 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9264 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.008 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.4356 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.042 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.5002 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.8938 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927610 6.677156 2 9 0 -2.007183 10.812285 2.835668 3 9 0 2.411871 9.469715 -0.000250 4 8 0 1.072973 8.393431 4.471010 5 7 0 1.117306 11.169542 5.084517 6 7 0 2.151600 10.906387 5.915085 7 7 0 2.700001 12.550426 4.462593 8 7 0 -0.511361 7.358194 6.486201 9 7 0 3.789794 4.282057 11.978699 10 6 0 3.071528 11.758997 5.503596 11 6 0 1.464434 12.144995 4.227292 12 6 0 -0.104893 10.396095 5.145254 13 6 0 -0.064512 9.169005 4.193334 14 6 0 -1.365200 8.319388 4.372097 15 6 0 -1.373731 7.104181 3.433478 16 6 0 -1.499353 7.859261 5.800298 17 6 0 -2.209264 7.235637 8.040484 18 6 0 -0.890935 7.007123 7.765304 19 6 0 2.997877 4.744393 11.268503 20 6 0 0.109705 6.429046 8.681394 21 6 0 -0.108397 6.398508 10.064212 22 6 0 0.832825 5.843691 10.916369 23 6 0 2.017542 5.316298 10.389662 24 6 0 2.251335 5.349080 9.010584 25 6 0 1.300653 5.902724 8.167365 26 6 0 0.062354 9.652418 2.751269 27 6 0 1.187879 9.325579 1.997016 28 6 0 1.313113 9.799861 0.701463 29 6 0 0.352736 10.600426 0.105760 30 6 0 -0.775804 10.932657 0.846853 31 6 0 -0.899419 10.457765 2.141267 32 1 0 4.042505 11.816286 5.974898 33 1 0 0.795188 12.524345 3.468585 34 1 0 0.904883 7.946703 5.320333 35 1 0 -2.219825 8.956956 4.135793 36 1 0 -2.757780 7.022007 8.945700 37 1 0 -1.011593 6.825608 10.485809 38 1 0 0.658228 5.825516 11.985921 39 1 0 3.170085 4.940635 8.605512 40 1 0 1.475497 5.924426 7.098216 41 1 0 1.961238 8.705602 2.430000 42 1 0 0.485211 10.954006 -0.909459 43 1 0 -1.559174 11.555908 0.432588 44 1 0 -0.946168 11.045178 4.900601 45 1 0 -0.210372 10.061368 6.177542 46 1 0 -0.494508 6.482329 3.614576 47 1 0 -2.270296 6.502764 3.599906 48 1 0 -1.365050 7.426593 2.389905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904082 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649241 4.244120 4.789906 0.000000 5 N 5.471788 3.866184 5.515448 2.843439 0.000000 6 N 5.993313 5.175629 6.092861 3.092529 1.352353 7 N 7.660542 5.274997 5.430540 4.464067 2.190560 8 N 2.553187 5.243530 7.421445 2.764566 4.375345 9 N 9.348873 12.642936 13.126526 8.980529 10.104919 10 C 7.268709 5.814414 5.997356 4.048146 2.083764 11 C 6.607273 3.970499 5.091844 3.779798 1.344188 12 C 4.096433 3.020945 5.802455 2.419222 1.447646 13 C 4.035582 2.884024 4.879452 1.404454 2.488584 14 C 2.848897 2.997880 5.891259 2.441302 3.846265 15 C 3.717688 3.809025 5.631787 2.953811 5.045627 16 C 1.733278 4.215124 7.178969 2.944352 4.279861 17 C 1.718018 6.318494 9.539361 4.985451 5.939649 18 C 2.539615 6.326656 8.790718 4.078132 5.342788 19 C 8.191631 11.531810 12.233432 7.951518 9.113769 20 C 3.986083 7.607004 9.482436 4.744895 6.035320 21 C 4.704327 8.679784 10.820234 6.054689 7.004461 22 C 6.078640 9.902035 11.610943 6.935524 7.902918 23 C 6.760640 10.171879 11.196278 6.737314 7.950815 24 C 6.292517 9.279610 9.909619 5.591453 7.111808 25 C 4.975494 7.966967 8.981546 4.463015 6.105485 26 C 5.265184 2.373900 3.622770 2.358794 2.976346 27 C 6.429385 3.622437 2.346914 2.646271 3.596921 28 C 7.599739 4.074825 1.344867 4.030533 4.596252 29 C 7.843501 3.614762 2.351549 4.944186 5.069170 30 C 6.923747 2.342257 3.608193 4.795848 4.647340 31 C 5.599881 1.354629 4.065338 3.685038 3.638204 32 H 8.069199 6.889231 6.623273 4.774487 3.125356 33 H 6.765690 3.344401 4.896656 4.259867 2.133187 34 H 4.127237 4.781762 5.735781 0.974254 3.238430 35 H 2.848812 2.275475 6.230761 3.357447 4.114858 36 H 2.453914 7.229252 10.618219 6.048001 6.864916 37 H 4.432363 8.683861 11.343229 6.556012 7.250926 38 H 6.777357 10.756366 12.650049 7.952364 8.740638 39 H 7.114987 9.724786 9.754311 5.780465 7.443829 40 H 4.914942 7.361354 7.989624 3.627702 5.629789 41 H 6.571693 4.511214 2.587094 2.247707 3.718828 42 H 8.877674 4.500899 2.596497 5.987609 6.031065 43 H 7.363068 2.555090 4.506523 5.765268 5.380824 44 H 4.130922 2.333225 6.146288 3.360542 2.075383 45 H 3.541897 3.867884 6.737308 2.709472 2.045845 46 H 4.208352 4.652247 5.517108 2.615873 5.169975 47 H 3.467250 4.384662 6.609585 3.938387 5.954724 48 H 4.613182 3.474759 4.914502 3.348094 5.237622 6 7 8 9 10 6 N 0.000000 7 N 2.261269 0.000000 8 N 4.472942 6.431726 0.000000 9 N 9.128682 11.226995 7.624310 0.000000 10 C 1.320051 1.359441 5.759312 9.917030 0.000000 11 C 2.203405 1.321501 5.649770 11.283501 2.088228 12 C 2.438196 3.602026 3.345474 9.962230 3.474991 13 C 3.300618 4.375962 2.955663 9.967439 4.273125 14 C 4.630471 5.868196 2.474342 10.036653 5.726758 15 C 5.748313 6.878659 3.182345 10.375316 6.761141 16 C 4.756849 6.436696 1.302942 8.885050 6.015724 17 C 6.083491 8.071504 2.305145 7.760275 7.401578 18 C 5.280586 7.384505 1.379650 6.862063 6.587621 19 C 8.206427 10.360660 6.482062 1.159856 9.079881 20 C 5.645209 7.872687 2.463314 5.387470 6.875985 21 C 6.530223 8.781305 3.726331 4.831202 7.723081 22 C 7.237603 9.493042 4.871031 3.508690 8.324707 23 C 7.161627 9.377020 5.079538 2.595297 8.154318 24 C 6.362053 8.529062 4.247534 3.509288 7.352463 25 C 5.552794 7.737923 2.868468 4.832044 6.672900 26 C 3.993385 4.276010 4.420670 11.308406 4.590001 27 C 4.333472 4.331884 5.187562 11.482207 4.665379 28 C 5.395305 4.861601 6.538626 12.796725 5.476379 29 C 6.089153 5.319224 7.208936 13.881709 6.153922 30 C 5.852979 5.269912 6.681987 13.747478 6.096726 31 C 4.873570 4.766929 5.351297 12.526099 5.363477 32 H 2.099289 2.151359 6.393255 9.637120 1.080835 33 H 3.231564 2.148731 6.123903 12.219861 3.147817 34 H 3.266155 5.015220 1.926483 8.129340 4.388796 35 H 5.106420 6.101190 3.316519 10.930753 6.141722 36 H 6.955217 8.969338 3.347918 7.718623 8.262444 37 H 6.895655 9.101021 4.065802 5.634864 8.113732 38 H 8.056082 10.295324 5.827861 3.491278 9.113218 39 H 6.623134 8.677192 4.887650 3.492300 7.491438 40 H 5.164963 7.235315 2.525442 5.645571 6.255585 41 H 4.126198 4.411335 4.937815 10.681246 4.472467 42 H 7.025207 6.026010 8.283647 14.884213 6.961633 43 H 6.652030 5.947317 7.440762 14.657185 6.870209 44 H 3.262608 3.968900 4.036959 10.875137 4.124927 45 H 2.522271 4.196037 2.737336 9.113461 3.755931 46 H 5.645044 6.909835 3.002275 9.651684 6.642909 47 H 6.656209 7.875423 3.486590 10.576408 7.732213 48 H 6.074758 6.861074 4.184865 11.331614 6.938878 11 12 13 14 15 11 C 0.000000 12 C 2.522715 0.000000 13 C 3.345946 1.553555 0.000000 14 C 4.760574 2.549286 1.563839 0.000000 15 C 5.839103 3.921329 2.560260 1.535515 0.000000 16 C 5.442968 2.968018 2.521216 1.506477 2.487521 17 C 7.220686 4.774855 4.810243 3.917146 4.684005 18 C 6.668060 4.355188 4.256251 3.668900 4.359728 19 C 10.329521 8.891744 8.888950 8.909403 9.277239 20 C 7.372000 5.318630 5.261217 4.931408 5.495181 21 C 8.340596 6.338522 6.491901 6.137550 6.787170 22 C 9.211357 7.410092 7.553947 7.334023 7.902618 23 C 9.214762 7.603479 7.587673 7.528120 7.942654 24 C 8.347668 6.779746 6.569693 6.589205 6.879360 25 C 7.383560 5.594560 5.322141 5.229829 5.568260 26 C 3.218294 2.512407 1.526216 2.538102 3.003541 27 C 3.605513 3.567725 2.533143 3.629275 3.682374 28 C 4.237219 4.702501 3.806442 4.778987 4.685053 29 C 4.539669 5.064353 4.351015 5.133816 5.126219 30 C 4.232706 4.383408 3.849070 4.427629 4.658902 31 C 3.575759 3.107895 2.562997 3.125093 3.625094 32 H 3.131872 4.461632 5.200929 6.636305 7.615665 33 H 1.080478 2.854962 3.538737 4.813032 5.838118 34 H 4.374185 2.655151 1.924545 2.488237 3.076060 35 H 4.872960 2.750104 2.166483 1.092115 2.154506 36 H 8.144659 5.732859 5.869265 4.953819 5.683919 37 H 8.578789 6.487836 6.781128 6.303483 7.067115 38 H 10.039029 8.262401 8.510327 8.263412 8.883024 39 H 8.601212 7.242990 6.914408 7.064459 7.216448 40 H 6.851117 5.129085 4.619226 4.608376 4.789595 41 H 3.912352 3.807790 2.725391 3.871187 3.833215 42 H 5.363166 6.108931 5.433869 6.185472 6.094089 43 H 4.887639 5.066490 4.698355 5.102198 5.371928 44 H 2.733852 1.090371 2.190336 2.807995 4.226904 45 H 3.309071 1.090315 2.180520 2.761839 4.198600 46 H 6.023178 4.220467 2.781742 2.169500 1.092030 47 H 6.795337 4.715411 3.510909 2.171544 1.092351 48 H 5.800456 4.242391 2.824846 2.173974 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431320 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734905 6.613677 5.702211 0.000000 20 C 3.596568 2.537513 1.474678 4.227615 0.000000 21 C 4.716940 3.034782 2.503549 3.719590 1.400245 22 C 5.972919 4.411636 3.775464 2.453549 2.420879 23 C 6.316445 5.202729 4.266777 1.435442 2.792173 24 C 5.538466 4.939345 3.764796 2.453807 2.421006 25 C 4.155849 3.756631 2.486848 3.720128 1.399857 26 C 3.866642 6.243147 5.748643 10.259107 6.749722 27 C 4.882239 7.240991 6.555139 10.498754 7.364324 28 C 6.137916 8.534848 7.909176 11.834632 8.745850 29 C 6.585741 8.991413 8.551442 12.880090 9.539443 30 C 5.874172 8.214079 7.955378 12.694332 9.080015 31 C 4.527765 6.848254 6.598242 11.451549 7.747398 32 H 6.811808 8.020824 7.118457 8.895233 7.198221 33 H 5.697791 7.609168 7.193368 11.234688 8.049592 34 H 2.453235 4.195563 3.175792 7.072209 3.772575 35 H 2.120045 4.267278 4.329104 9.790079 5.699081 36 H 3.489726 1.079779 2.208770 6.611394 2.940056 37 H 4.822900 2.753570 2.729222 4.584749 2.161130 38 H 6.859534 5.077147 4.648624 2.675345 3.403678 39 H 6.179907 5.875686 4.633379 2.675760 3.403976 40 H 3.778612 4.023010 2.686492 4.593628 2.150926 41 H 4.904171 7.143628 6.283724 9.740889 6.905853 42 H 7.650933 10.059223 9.629288 13.898761 10.611350 43 H 6.517752 8.773110 8.654867 13.586041 9.854577 44 H 3.356418 5.095771 4.951309 9.788032 6.059533 45 H 2.579353 3.930761 3.508926 8.030004 4.423289 46 H 2.771829 4.805885 4.202512 8.590680 5.102995 47 H 2.697436 4.501063 4.416736 9.468521 5.611717 48 H 3.440351 5.716485 5.412546 10.249821 6.538565 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407637 1.399685 0.000000 24 C 2.789223 2.426689 1.399139 0.000000 25 C 2.414385 2.789152 2.407578 1.386122 0.000000 26 C 8.006012 9.042615 8.998319 7.905022 6.702812 27 C 8.679155 9.581464 9.338050 8.132258 7.057044 28 C 10.062354 10.964773 10.698587 9.472656 8.421848 29 C 10.818481 11.820587 11.681277 10.510814 9.378509 30 C 10.293864 11.396508 11.419785 10.343423 9.121502 31 C 8.937357 10.064431 10.147875 9.122140 7.867819 32 H 7.956431 8.389998 8.114214 7.365353 6.877127 33 H 9.046803 10.005100 10.067343 9.182513 8.135103 34 H 5.091957 5.978584 5.818517 4.709409 3.527049 35 H 6.793374 8.061470 8.385735 7.534695 6.162441 36 H 2.942627 4.261973 5.272398 5.281489 4.281294 37 H 1.084399 2.133406 3.385694 3.873386 3.401967 38 H 2.146858 1.083862 2.157564 3.408461 3.872988 39 H 3.873196 3.408571 2.157005 1.083981 2.147641 40 H 3.395675 3.872704 3.390760 2.142452 1.083569 41 H 8.239373 9.026755 8.651403 7.392867 6.419490 42 H 11.896487 12.887450 12.720139 11.530033 10.419652 43 H 11.021421 12.176237 12.282873 11.252854 9.998195 44 H 6.996876 8.149217 8.469560 7.717611 6.493442 45 H 5.341642 6.429116 6.724674 6.024266 4.851485 46 H 6.461727 7.448883 7.319277 6.159611 4.928127 47 H 6.817033 7.974608 8.117515 7.145038 5.828671 48 H 7.844177 8.946329 8.938198 7.824812 6.542721 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405793 1.385310 0.000000 29 C 2.825201 2.428899 1.384952 0.000000 30 C 2.443015 2.785969 2.380744 1.390395 0.000000 31 C 1.394881 2.378963 2.720509 2.394062 1.384308 32 H 5.560190 5.493273 6.270938 7.038430 7.091809 33 H 3.049517 3.542855 3.917656 3.899464 3.446008 34 H 3.196781 3.609131 4.993477 5.876980 5.634949 35 H 2.758427 4.040136 4.998677 5.055713 4.099478 36 H 7.296793 8.316181 9.605003 10.031198 9.209382 37 H 8.304657 9.118505 10.487319 11.129064 10.480120 38 H 10.013942 10.597603 11.981790 12.807471 12.337673 39 H 8.132099 8.174906 9.462262 10.593227 10.567457 40 H 5.898376 6.137817 7.480896 8.486460 8.320472 41 H 2.146028 1.081634 2.145999 3.402900 3.867497 42 H 3.908180 3.404867 2.147683 1.083161 2.162232 43 H 3.410119 3.868864 3.377281 2.162212 1.083387 44 H 2.752550 3.992742 4.928279 4.987531 4.058887 45 H 3.461353 4.469148 5.690064 6.121618 5.430939 46 H 3.332395 3.678451 4.770717 5.476161 5.248318 47 H 4.010207 4.743049 5.666802 5.990007 5.425565 48 H 2.668775 3.205925 3.956741 4.270987 3.875655 31 32 33 34 35 31 C 0.000000 32 H 6.400384 0.000000 33 H 2.983994 4.162694 0.000000 34 H 4.434794 5.024620 4.939212 0.000000 35 H 2.823834 7.125648 4.718235 3.491067 0.000000 36 H 7.845907 8.834854 8.538038 5.235785 5.212353 37 H 9.101457 8.414220 9.218541 5.622443 6.806259 38 H 10.990960 9.136468 10.836885 6.999309 8.928248 39 H 9.422635 7.413219 9.462600 4.995996 8.072196 40 H 7.124796 6.524215 7.562801 2.752466 5.623841 41 H 3.367016 5.155029 4.125667 3.169517 4.522632 42 H 3.386795 7.796938 4.661472 6.930391 6.063003 43 H 2.135598 7.884403 3.962092 6.556523 4.572171 44 H 2.821554 5.160967 2.696466 3.633609 2.562773 45 H 4.113810 4.605189 3.796822 2.539765 3.070239 46 H 4.258954 7.389635 6.179854 2.648073 3.061400 47 H 4.432716 8.586359 6.758245 3.889291 2.512525 48 H 3.076790 7.833468 5.640679 3.743062 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336595 0.000000 38 H 4.726907 2.457402 0.000000 39 H 6.291854 4.957325 4.303441 0.000000 40 H 4.747474 4.298085 4.956549 2.472128 0.000000 41 H 8.219365 8.790231 10.065205 7.333023 5.455558 42 H 11.095124 12.212134 13.878839 11.571683 9.507902 43 H 9.719362 11.123976 13.085633 11.529285 9.238691 44 H 5.985872 7.000257 8.945430 8.242290 6.075860 45 H 4.836290 5.447317 7.241144 6.598820 4.561148 46 H 5.816746 6.899207 8.475826 6.380870 4.040782 47 H 5.393030 7.007440 8.908432 7.556062 5.157868 48 H 6.714300 8.125870 9.936831 8.085864 5.700298 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950475 2.518509 0.000000 44 H 4.475545 5.984477 4.538697 0.000000 45 H 4.538508 7.176784 6.087481 1.771964 0.000000 46 H 3.518075 6.436043 6.082744 4.762085 4.411241 47 H 4.911930 6.909468 6.005986 4.907001 4.852953 48 H 3.563940 5.172226 4.573841 4.424163 4.756207 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774626 1.771167 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319171 0.0729740 0.0655465 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09550 -24.85331 -24.84141 -19.27529 -14.54674 Alpha occ. eigenvalues -- -14.48042 -14.47674 -14.46546 -14.44851 -10.39732 Alpha occ. eigenvalues -- -10.39321 -10.38829 -10.38822 -10.36883 -10.35816 Alpha occ. eigenvalues -- -10.35585 -10.35465 -10.35120 -10.34763 -10.34640 Alpha occ. eigenvalues -- -10.34066 -10.33383 -10.33338 -10.33190 -10.33139 Alpha occ. eigenvalues -- -10.32417 -10.32384 -10.32153 -10.32152 -10.31809 Alpha occ. eigenvalues -- -10.29679 -8.11513 -6.06421 -6.06047 -6.05748 Alpha occ. eigenvalues -- -1.33931 -1.33053 -1.18983 -1.14378 -1.09184 Alpha occ. eigenvalues -- -1.02025 -1.01084 -0.98668 -0.98476 -0.94983 Alpha occ. eigenvalues -- -0.93096 -0.91832 -0.90468 -0.88096 -0.87074 Alpha occ. eigenvalues -- -0.85984 -0.84327 -0.83438 -0.77466 -0.76034 Alpha occ. eigenvalues -- -0.74480 -0.73147 -0.72647 -0.72310 -0.70266 Alpha occ. eigenvalues -- -0.69096 -0.68793 -0.65822 -0.65669 -0.63888 Alpha occ. eigenvalues -- -0.63211 -0.62914 -0.61602 -0.60946 -0.59440 Alpha occ. eigenvalues -- -0.58205 -0.57414 -0.57070 -0.56290 -0.55770 Alpha occ. eigenvalues -- -0.55259 -0.55104 -0.53978 -0.53403 -0.53255 Alpha occ. eigenvalues -- -0.52593 -0.52332 -0.52095 -0.51349 -0.51286 Alpha occ. eigenvalues -- -0.50514 -0.49787 -0.49407 -0.48783 -0.47270 Alpha occ. eigenvalues -- -0.47153 -0.46724 -0.46484 -0.45784 -0.45401 Alpha occ. eigenvalues -- -0.44796 -0.44706 -0.44246 -0.43212 -0.42707 Alpha occ. eigenvalues -- -0.42324 -0.42017 -0.38585 -0.38324 -0.37305 Alpha occ. eigenvalues -- -0.37032 -0.36917 -0.36675 -0.35163 -0.34521 Alpha occ. eigenvalues -- -0.34158 -0.32153 -0.30813 Alpha virt. eigenvalues -- -0.00303 0.03238 0.04417 0.05055 0.06485 Alpha virt. eigenvalues -- 0.07904 0.08313 0.10405 0.10518 0.12693 Alpha virt. eigenvalues -- 0.15362 0.16233 0.17430 0.17625 0.18083 Alpha virt. eigenvalues -- 0.19290 0.20136 0.20768 0.20850 0.21729 Alpha virt. eigenvalues -- 0.22460 0.22753 0.23193 0.23542 0.24508 Alpha virt. eigenvalues -- 0.24637 0.24828 0.25435 0.25636 0.25780 Alpha virt. eigenvalues -- 0.26242 0.26972 0.27314 0.27970 0.28867 Alpha virt. eigenvalues -- 0.29909 0.30354 0.30762 0.31355 0.32119 Alpha virt. eigenvalues -- 0.32540 0.33508 0.33975 0.34571 0.35606 Alpha virt. eigenvalues -- 0.36210 0.37316 0.37890 0.38160 0.39226 Alpha virt. eigenvalues -- 0.40237 0.40508 0.41611 0.42484 0.43965 Alpha virt. eigenvalues -- 0.44615 0.46379 0.46939 0.47462 0.48139 Alpha virt. eigenvalues -- 0.50942 0.51233 0.52505 0.53976 0.55371 Alpha virt. eigenvalues -- 0.56615 0.57047 0.57616 0.58297 0.58986 Alpha virt. eigenvalues -- 0.59496 0.60511 0.60723 0.60804 0.61801 Alpha virt. eigenvalues -- 0.61920 0.62661 0.62765 0.63676 0.64069 Alpha virt. eigenvalues -- 0.64386 0.64945 0.65311 0.65900 0.66276 Alpha virt. eigenvalues -- 0.66377 0.66602 0.66938 0.67444 0.67616 Alpha virt. eigenvalues -- 0.67970 0.68601 0.68811 0.69687 0.70142 Alpha virt. eigenvalues -- 0.71280 0.71429 0.72710 0.73003 0.73235 Alpha virt. eigenvalues -- 0.73578 0.74314 0.74694 0.75442 0.76572 Alpha virt. eigenvalues -- 0.78018 0.78115 0.78443 0.79447 0.80258 Alpha virt. eigenvalues -- 0.80608 0.81557 0.82098 0.83096 0.84637 Alpha virt. eigenvalues -- 0.84800 0.85635 0.86151 0.86404 0.86733 Alpha virt. eigenvalues -- 0.87189 0.87452 0.87890 0.88397 0.89236 Alpha virt. eigenvalues -- 0.89885 0.90169 0.90438 0.90869 0.91686 Alpha virt. eigenvalues -- 0.91989 0.92362 0.92980 0.93417 0.94243 Alpha virt. eigenvalues -- 0.94669 0.94889 0.95771 0.96246 0.96537 Alpha virt. eigenvalues -- 0.97102 0.97520 0.98207 0.98764 0.99759 Alpha virt. eigenvalues -- 1.00263 1.00577 1.01650 1.02392 1.02575 Alpha virt. eigenvalues -- 1.03818 1.04343 1.04435 1.06037 1.07057 Alpha virt. eigenvalues -- 1.08210 1.08779 1.09675 1.10079 1.10456 Alpha virt. eigenvalues -- 1.12022 1.13486 1.14560 1.16939 1.18048 Alpha virt. eigenvalues -- 1.18382 1.18761 1.19439 1.19836 1.21149 Alpha virt. eigenvalues -- 1.21767 1.23262 1.24610 1.25313 1.26091 Alpha virt. eigenvalues -- 1.26955 1.27944 1.28606 1.28874 1.29956 Alpha virt. eigenvalues -- 1.30644 1.31600 1.32935 1.34577 1.35331 Alpha virt. eigenvalues -- 1.36260 1.36809 1.37326 1.38975 1.39084 Alpha virt. eigenvalues -- 1.41029 1.41576 1.42694 1.43419 1.43764 Alpha virt. eigenvalues -- 1.44539 1.45074 1.45384 1.45867 1.45986 Alpha virt. eigenvalues -- 1.46410 1.47342 1.48665 1.48905 1.50232 Alpha virt. eigenvalues -- 1.51148 1.51503 1.52180 1.53511 1.55078 Alpha virt. eigenvalues -- 1.55206 1.56495 1.57480 1.58513 1.58801 Alpha virt. eigenvalues -- 1.59367 1.59911 1.60525 1.61927 1.62512 Alpha virt. eigenvalues -- 1.63630 1.65070 1.67869 1.68604 1.71058 Alpha virt. eigenvalues -- 1.71915 1.74580 1.74816 1.76481 1.77754 Alpha virt. eigenvalues -- 1.78556 1.81697 1.83281 1.83615 1.84280 Alpha virt. eigenvalues -- 1.84809 1.85412 1.86102 1.87356 1.88161 Alpha virt. eigenvalues -- 1.88414 1.89027 1.90067 1.90418 1.91421 Alpha virt. eigenvalues -- 1.91637 1.92552 1.93475 1.94257 1.95286 Alpha virt. eigenvalues -- 1.95473 1.96476 1.96982 1.98141 1.98901 Alpha virt. eigenvalues -- 1.99877 2.00595 2.00992 2.01661 2.01875 Alpha virt. eigenvalues -- 2.02323 2.02642 2.03126 2.03861 2.04616 Alpha virt. eigenvalues -- 2.04849 2.05325 2.05592 2.06342 2.07045 Alpha virt. eigenvalues -- 2.08688 2.09195 2.10371 2.11396 2.13377 Alpha virt. eigenvalues -- 2.13668 2.14561 2.14974 2.15682 2.16369 Alpha virt. eigenvalues -- 2.17773 2.18180 2.18687 2.19457 2.19696 Alpha virt. eigenvalues -- 2.20321 2.22043 2.23025 2.23701 2.24756 Alpha virt. eigenvalues -- 2.25322 2.26669 2.29442 2.30993 2.31167 Alpha virt. eigenvalues -- 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0.000000 0.000000 25 C 0.003920 0.000465 -0.025472 0.380781 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.029358 -0.000015 27 C 0.000000 0.000000 0.000000 0.000000 0.372232 0.004835 28 C 0.000000 0.000000 0.000000 0.000000 -0.032020 -0.029719 29 C 0.000000 0.000000 0.000000 0.000000 0.005068 0.375862 30 C 0.000000 0.000000 0.000000 0.000000 -0.000223 -0.027950 31 C 0.000000 0.000000 0.000000 0.000000 0.004107 0.002940 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 34 H 0.000000 0.000000 -0.000001 0.001198 -0.000236 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000021 0.000000 36 H 0.001615 -0.000001 0.000000 -0.000004 0.000000 0.000000 37 H 0.523865 -0.003648 0.000013 -0.000117 0.000000 0.000000 38 H -0.003648 0.505668 -0.000113 0.000013 0.000000 0.000000 39 H 0.000013 -0.000113 0.506497 -0.003630 0.000000 0.000000 40 H -0.000117 0.000013 -0.003630 0.517219 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.501734 -0.000104 42 H 0.000000 0.000000 0.000000 0.000000 -0.000104 0.505414 43 H 0.000000 0.000000 0.000000 0.000000 0.000008 -0.004206 44 H 0.000000 0.000000 0.000000 0.000000 -0.000023 0.000000 45 H 0.000000 0.000000 0.000000 -0.000001 -0.000015 0.000000 46 H 0.000000 0.000000 0.000000 0.000059 0.000043 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 -0.000006 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000134 -0.000941 0.000113 0.002385 -0.000207 2 F -0.000104 0.013140 0.000128 -0.000005 -0.000002 0.000061 3 F -0.000015 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.003148 -0.002159 0.010856 0.000157 0.000013 5 N 0.000000 -0.032848 -0.032651 -0.000001 0.000001 0.000000 6 N 0.000000 0.002685 0.004563 0.000000 0.000000 0.000000 7 N 0.000000 0.000103 -0.000201 0.000000 0.000000 0.000000 8 N 0.000000 0.000188 0.002742 0.003953 -0.000219 0.000094 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000208 0.000031 0.000000 0.000000 0.000000 11 C -0.000004 -0.000853 0.003797 0.000000 0.000000 0.000001 12 C 0.000005 0.374734 0.382854 0.000383 -0.000063 0.000039 13 C -0.000109 -0.031503 -0.032918 -0.006393 0.004408 -0.008616 14 C 0.000000 0.000936 -0.008809 -0.034624 -0.030661 -0.029839 15 C 0.000001 -0.000104 0.000016 0.389378 0.388790 0.387009 16 C 0.000000 0.000342 0.005021 -0.007983 -0.003353 0.005378 17 C 0.000000 0.000000 -0.000069 -0.000006 -0.000090 0.000001 18 C 0.000000 -0.000012 0.000665 0.000035 -0.000023 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 -0.000001 -0.000034 -0.000004 0.000000 0.000000 21 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000008 0.000000 0.000000 26 C 0.004782 -0.008300 0.005155 -0.001803 0.000033 0.007819 27 C 0.000226 -0.000138 -0.000077 0.000452 0.000016 0.000074 28 C 0.002435 0.000007 0.000001 0.000001 0.000001 -0.000082 29 C -0.025877 -0.000012 0.000000 0.000000 0.000000 -0.000016 30 C 0.371281 0.000221 0.000000 0.000004 0.000000 -0.000056 31 C -0.027658 0.000468 0.000101 0.000050 0.000065 0.001169 32 H 0.000000 0.000004 -0.000013 0.000000 0.000000 0.000000 33 H 0.000020 0.000635 -0.000078 0.000000 0.000000 0.000000 34 H 0.000000 0.000058 0.002334 0.000077 -0.000047 -0.000025 35 H 0.000003 0.000723 0.000125 0.004463 -0.003059 -0.003247 36 H 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 -0.000001 0.000059 0.000000 0.000000 41 H 0.000008 -0.000023 -0.000015 0.000043 0.000002 -0.000006 42 H -0.004206 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.502581 0.000002 0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.520412 -0.019249 -0.000012 -0.000001 -0.000006 45 H 0.000000 -0.019249 0.515998 -0.000008 -0.000002 -0.000002 46 H 0.000000 -0.000012 -0.000008 0.547061 -0.025809 -0.024810 47 H 0.000000 -0.000001 -0.000002 -0.025809 0.548651 -0.025145 48 H -0.000001 -0.000006 -0.000002 -0.024810 -0.025145 0.546880 Mulliken charges: 1 1 S 0.315710 2 F -0.304587 3 F -0.310329 4 O -0.603106 5 N -0.274749 6 N -0.294703 7 N -0.521260 8 N -0.523400 9 N -0.517009 10 C 0.178886 11 C 0.264627 12 C -0.100186 13 C 0.263489 14 C -0.159114 15 C -0.355976 16 C 0.075148 17 C -0.387393 18 C 0.261681 19 C 0.269019 20 C 0.073031 21 C -0.157586 22 C -0.119510 23 C 0.044028 24 C -0.116587 25 C -0.147935 26 C -0.036509 27 C -0.190780 28 C 0.360738 29 C -0.187988 30 C -0.181981 31 C 0.325701 32 H 0.164479 33 H 0.186743 34 H 0.352240 35 H 0.160371 36 H 0.208469 37 H 0.160762 38 H 0.176849 39 H 0.176176 40 H 0.165183 41 H 0.175670 42 H 0.174014 43 H 0.176630 44 H 0.175328 45 H 0.173700 46 H 0.144538 47 H 0.143964 48 H 0.143517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.315710 2 F -0.304587 3 F -0.310329 4 O -0.250867 5 N -0.274749 6 N -0.294703 7 N -0.521260 8 N -0.523400 9 N -0.517009 10 C 0.343365 11 C 0.451370 12 C 0.248842 13 C 0.263489 14 C 0.001257 15 C 0.076044 16 C 0.075148 17 C -0.178924 18 C 0.261681 19 C 0.269019 20 C 0.073031 21 C 0.003175 22 C 0.057339 23 C 0.044028 24 C 0.059588 25 C 0.017248 26 C -0.036509 27 C -0.015111 28 C 0.360738 29 C -0.013974 30 C -0.005351 31 C 0.325701 Electronic spatial extent (au): = 99851.0297 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.3769 Y= 0.5987 Z= -2.8325 Tot= 11.7395 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.9009 YY= -193.4376 ZZ= -225.8867 XY= -93.4645 XZ= -85.7023 YZ= -5.6801 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1742 YY= 12.6375 ZZ= -19.8117 XY= -93.4645 XZ= -85.7023 YZ= -5.6801 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -292.8050 YYY= -5025.6268 ZZZ= -3803.2135 XYY= -967.3314 XXY= -1658.9546 XXZ= -1197.9612 XZZ= -954.7141 YZZ= -1519.7503 YYZ= -1180.3172 XYZ= -539.0270 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4079.9035 YYYY= -92058.7354 ZZZZ= -57415.2506 XXXY= -2152.3906 XXXZ= -2747.8976 YYYX= -11295.7150 YYYZ= -26714.3434 ZZZX= -11899.2778 ZZZY= -23385.7352 XXYY= -15922.1433 XXZZ= -10745.2937 YYZZ= -21228.9965 XXYZ= -8345.3642 YYXZ= -4764.7332 ZZXY= -5204.2252 N-N= 3.126436908143D+03 E-N=-1.045347986155D+04 KE= 1.781642645921D+03 LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g09_D01/g09/l9999.exe at Thu Dec 28 14:40:55 2023. Job cpu time: 5 days 0 hours 23 minutes 59.1 seconds. File lengths (MBytes): RWF= 390 Int= 0 D2E= 0 Chk= 27 Scr= 1